Entering Link 1 = C:\G09W\l1.exe PID= 4312. 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 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Week_2\3iii_endo_ts_AM1_2.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; ---------------- Endo OptFreq AM1 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.35238 0.48398 0.0592 C 0.18406 0.05986 0.10829 C -0.438 2.5816 0.30597 C -1.67738 1.77953 0.2749 H -2.11323 -0.24531 -0.12554 H -2.66971 2.16146 0.39449 C 1.44297 1.15689 -1.4894 H 2.43092 1.4693 -1.22245 C 0.57698 2.31028 -1.77604 H 1.02396 3.25657 -1.99884 H -0.5992 3.62232 0.49521 H 0.24281 -0.9954 -0.05866 C 0.56551 2.03277 1.41877 H 1.51954 2.4217 1.12987 H 0.31818 2.36423 2.40562 C 0.59537 0.47878 1.46505 H 1.55832 0.13957 1.78528 H -0.1475 0.08953 2.12952 C 1.40809 0.2308 -2.69548 C -0.17355 1.82799 -3.03075 O 2.04303 -0.85246 -2.77895 O -1.24901 2.33669 -3.44083 O 0.51831 0.73494 -3.71324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5947 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.353 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.311 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4783 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4766 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3321 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5958 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) 1.4705 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.521 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5395 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) 1.555 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) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4428 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4626 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7639 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.6077 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.6213 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 112.1675 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 108.0836 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 102.7651 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.2911 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 110.3894 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.0412 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.4587 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.9286 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 110.8348 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.6718 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 107.9905 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 107.8129 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 108.7755 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.6182 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 125.6041 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 117.9747 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 100.7356 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 104.2806 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.3076 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 113.3764 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.0283 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 99.9936 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 105.3559 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 123.4958 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 119.2248 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 101.5513 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 108.1193 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 104.3233 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 113.0326 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.1189 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.0305 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.7426 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 106.6525 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 104.5097 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.7996 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.8833 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0606 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.6362 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 108.8825 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 124.4123 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 111.1456 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 124.4136 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 123.7503 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 112.5698 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 123.6633 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 102.9258 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.8823 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.5662 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6756 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 120.074 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.4776 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3682 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 8.992 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.5133 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.9644 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 7.5303 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 141.7896 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 20.492 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -91.4275 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -98.3606 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 140.3418 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 28.4223 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 27.8374 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -93.4602 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 154.6203 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -68.8563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 169.9021 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 49.1532 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 50.9418 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -70.2998 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) 168.9512 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 174.4279 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 53.1863 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.5627 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 60.329 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -119.1658 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -178.6659 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 1.8393 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -56.8658 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 123.6394 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -91.4066 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 144.3643 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 19.7204 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 144.8995 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 20.6703 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -103.9735 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 27.6631 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -96.5661 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 138.7901 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 160.2226 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.2603 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 40.3318 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 43.9711 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 163.4882 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -75.9197 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -74.4599 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 45.0571 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 165.6493 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 30.7702 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 144.7676 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -96.6733 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -95.133 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 18.8644 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 137.4235 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 139.7804 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -106.2222 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 12.3369 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -73.4808 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 104.6504 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 56.1133 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -125.7555 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 179.9612 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -1.9076 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) 51.1794 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -130.2546 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) 161.5236 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -19.9104 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) -72.2335 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 106.3325 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 25.1508 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 150.1179 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -88.8517 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -90.92 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 34.047 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 155.0774 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 149.3724 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -85.6605 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 35.3699 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -10.1253 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 168.0059 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 18.8136 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -162.6189 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 -1.352376 0.483983 0.059197 2 6 0 0.184056 0.059863 0.108290 3 6 0 -0.438001 2.581603 0.305966 4 6 0 -1.677377 1.779532 0.274900 5 1 0 -2.113231 -0.245312 -0.125542 6 1 0 -2.669711 2.161465 0.394488 7 6 0 1.442969 1.156893 -1.489398 8 1 0 2.430916 1.469299 -1.222448 9 6 0 0.576976 2.310276 -1.776039 10 1 0 1.023960 3.256566 -1.998838 11 1 0 -0.599198 3.622324 0.495213 12 1 0 0.242813 -0.995397 -0.058664 13 6 0 0.565508 2.032775 1.418774 14 1 0 1.519535 2.421703 1.129870 15 1 0 0.318181 2.364225 2.405623 16 6 0 0.595365 0.478784 1.465046 17 1 0 1.558321 0.139566 1.785278 18 1 0 -0.147504 0.089526 2.129518 19 6 0 1.408091 0.230800 -2.695485 20 6 0 -0.173549 1.827987 -3.030753 21 8 0 2.043030 -0.852462 -2.778945 22 8 0 -1.249014 2.336692 -3.440830 23 8 0 0.518308 0.734937 -3.713242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594651 0.000000 3 C 2.301518 2.604842 0.000000 4 C 1.352997 2.539676 1.476596 0.000000 5 H 1.070000 2.329235 3.314218 2.109576 0.000000 6 H 2.159105 3.555647 2.272638 1.070000 2.524415 7 C 3.265717 2.311049 2.964991 3.638267 4.058675 8 H 4.114214 2.967449 3.435687 4.383647 4.979193 9 C 3.228906 2.961324 2.332067 3.093565 4.061081 10 H 4.191622 3.919737 2.811587 3.827366 5.061063 11 H 3.256773 3.668014 1.070000 2.146367 4.199552 12 H 2.178780 1.070000 3.659425 3.390962 2.473468 13 C 2.815223 2.399011 1.595802 2.530438 3.840603 14 H 3.626151 2.899210 2.129867 3.370995 4.678250 15 H 3.439736 3.256657 2.242237 2.977264 4.373584 16 C 2.402110 1.478329 2.614032 2.876413 3.223473 17 H 3.401490 2.169618 3.483850 3.929437 4.156881 18 H 2.427661 2.048456 3.101641 2.938748 3.010231 19 C 3.908011 3.064088 4.235921 4.554324 4.385316 20 C 3.569842 3.620461 3.430971 3.631967 4.062166 21 O 4.622761 3.553062 5.240705 5.485872 4.968268 22 O 3.961490 4.453527 3.841380 3.781609 4.290076 23 O 4.218262 3.895069 4.525343 4.670919 4.556038 6 7 8 9 10 6 H 0.000000 7 C 4.633824 0.000000 8 H 5.395365 1.070000 0.000000 9 C 3.908236 1.470509 2.109691 0.000000 10 H 4.535467 2.200846 2.403462 1.070000 0.000000 11 H 2.535997 3.766626 4.094809 2.874620 2.998117 12 H 4.319018 2.849514 3.495271 3.740122 4.738529 13 C 3.395933 3.161420 3.282271 3.206863 3.658950 14 H 4.261255 2.909669 2.696495 3.056982 3.275882 15 H 3.607391 4.230129 4.292719 4.190009 4.549030 16 C 3.825994 3.147540 3.401910 3.722812 4.460747 17 H 4.888622 3.431001 3.402356 4.284623 4.931609 18 H 3.696591 4.094561 4.448336 4.550821 5.333460 19 C 5.468442 1.521022 2.179424 2.420816 3.128600 20 C 4.251389 2.332224 3.190903 1.539545 2.130660 21 O 6.431513 2.461811 2.822006 3.627402 4.304787 22 O 4.093745 3.528000 4.383546 2.471127 2.844630 23 O 5.391836 2.445102 3.225122 2.497577 3.090870 11 12 13 14 15 11 H 0.000000 12 H 4.726427 0.000000 13 C 2.176275 3.384787 0.000000 14 H 2.516607 3.836562 1.070000 0.000000 15 H 2.464561 4.167188 1.070000 1.753312 0.000000 16 C 3.499915 2.149231 1.554966 2.177468 2.125184 17 H 4.295202 2.533540 2.168927 2.374703 2.621428 18 H 3.918628 2.473367 2.188552 3.036012 2.338238 19 C 5.070719 3.132771 4.569922 4.409741 5.635664 20 C 3.979103 4.120458 4.515134 4.530984 5.484846 21 O 6.142084 3.265141 5.303632 5.125723 6.340499 22 O 4.191366 4.976687 5.196211 5.344473 6.052922 23 O 5.224645 4.052888 5.293789 5.225263 6.335230 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.740932 0.000000 19 C 4.246414 4.484209 5.071536 0.000000 20 C 4.756447 5.389276 5.445302 2.272662 0.000000 21 O 4.677543 4.695870 5.456994 1.258400 3.487325 22 O 5.560682 6.326192 6.106706 3.471387 1.258400 23 O 5.185192 5.627594 5.915886 1.442809 1.462606 21 22 23 21 O 0.000000 22 O 4.631021 0.000000 23 O 2.391135 2.400678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399725 0.332959 1.494646 2 6 0 1.058142 -1.038831 0.756795 3 6 0 1.720640 1.034875 -0.673605 4 6 0 1.851653 1.373698 0.757609 5 1 0 1.288297 0.423700 2.554953 6 1 0 2.233017 2.294288 1.147447 7 6 0 -0.612942 -0.788362 -0.819812 8 1 0 -0.526806 -1.337534 -1.734082 9 6 0 -0.548781 0.661133 -1.059068 10 1 0 -0.734612 1.036846 -2.043552 11 1 0 2.077514 1.796996 -1.334447 12 1 0 0.743052 -1.744505 1.496824 13 6 0 2.506471 -0.312115 -1.012239 14 1 0 2.072575 -0.647911 -1.930866 15 1 0 3.558661 -0.162910 -1.136873 16 6 0 2.337257 -1.384373 0.101112 17 1 0 2.393320 -2.365339 -0.322519 18 1 0 3.088646 -1.290171 0.857049 19 6 0 -1.895509 -1.083274 -0.057212 20 6 0 -1.664275 1.176373 -0.131492 21 8 0 -2.258253 -2.231907 0.306972 22 8 0 -1.760255 2.371899 0.249396 23 8 0 -2.619985 0.130513 0.231840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081743 0.6903143 0.5415950 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 450.3887382495 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) = 0.128823737066 A.U. after 17 cycles Convg = 0.3090D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.22D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.32D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.88D-04 Max=9.62D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.58D-04 Max=2.18D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.64D-05 Max=5.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.36D-06 Max=1.21D-04 LinEq1: Iter= 6 NonCon= 10 RMS=1.59D-06 Max=1.73D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.90D-07 Max=3.29D-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 -- -1.49072 -1.43899 -1.40275 -1.34722 -1.21915 Alpha occ. eigenvalues -- -1.19689 -1.12459 -0.95365 -0.87982 -0.85840 Alpha occ. eigenvalues -- -0.80685 -0.80165 -0.68239 -0.66153 -0.65459 Alpha occ. eigenvalues -- -0.63077 -0.61686 -0.59774 -0.57871 -0.55544 Alpha occ. eigenvalues -- -0.54528 -0.53159 -0.52192 -0.51894 -0.49827 Alpha occ. eigenvalues -- -0.48981 -0.46376 -0.45150 -0.44873 -0.42990 Alpha occ. eigenvalues -- -0.42100 -0.41549 -0.37281 -0.33900 Alpha virt. eigenvalues -- -0.04596 -0.03831 0.02201 0.03730 0.04102 Alpha virt. eigenvalues -- 0.05497 0.09758 0.10489 0.11094 0.11362 Alpha virt. eigenvalues -- 0.11714 0.13031 0.13327 0.13770 0.14393 Alpha virt. eigenvalues -- 0.14981 0.15323 0.15456 0.15850 0.16199 Alpha virt. eigenvalues -- 0.16274 0.16392 0.16706 0.17699 0.18553 Alpha virt. eigenvalues -- 0.18810 0.22089 0.22527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.026680 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.014590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857950 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841323 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 4.183153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854669 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.191533 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853143 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888264 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881479 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 4.153320 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907080 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897313 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.157802 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.896087 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900453 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 3.699926 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.712981 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.276174 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.269865 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.224589 Mulliken atomic charges: 1 1 C -0.157089 2 C -0.026680 3 C -0.014590 4 C -0.154537 5 H 0.142050 6 H 0.158677 7 C -0.183153 8 H 0.145331 9 C -0.191533 10 H 0.146857 11 H 0.111736 12 H 0.118521 13 C -0.153320 14 H 0.092920 15 H 0.102687 16 C -0.157802 17 H 0.103913 18 H 0.099547 19 C 0.300074 20 C 0.287019 21 O -0.276174 22 O -0.269865 23 O -0.224589 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015040 2 C 0.091840 3 C 0.097146 4 C 0.004140 7 C -0.037822 9 C -0.044675 13 C 0.042287 16 C 0.045658 19 C 0.300074 20 C 0.287019 21 O -0.276174 22 O -0.269865 23 O -0.224589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157089 2 C -0.026680 3 C -0.014590 4 C -0.154537 5 H 0.142050 6 H 0.158677 7 C -0.183153 8 H 0.145331 9 C -0.191533 10 H 0.146857 11 H 0.111736 12 H 0.118521 13 C -0.153320 14 H 0.092920 15 H 0.102687 16 C -0.157802 17 H 0.103913 18 H 0.099547 19 C 0.300074 20 C 0.287019 21 O -0.276174 22 O -0.269865 23 O -0.224589 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015040 2 C 0.091840 3 C 0.097146 4 C 0.004140 5 H 0.000000 6 H 0.000000 7 C -0.037822 8 H 0.000000 9 C -0.044675 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.042287 14 H 0.000000 15 H 0.000000 16 C 0.045658 17 H 0.000000 18 H 0.000000 19 C 0.300074 20 C 0.287019 21 O -0.276174 22 O -0.269865 23 O -0.224589 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0838 Y= -0.2423 Z= -1.8002 Tot= 6.3491 N-N= 4.503887382495D+02 E-N=-8.042270757018D+02 KE=-4.639937100818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.529 14.111 103.189 13.485 -6.032 72.017 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 0.064873355 -0.012060899 -0.013252592 2 6 -0.075206885 0.028436032 -0.023611675 3 6 0.001119025 -0.030958222 0.028457703 4 6 0.069819443 -0.004205790 -0.014837714 5 1 -0.005047969 -0.019283706 -0.005183846 6 1 -0.013117768 0.010448128 -0.003750005 7 6 -0.056990772 -0.006599802 -0.000028110 8 1 0.019921241 -0.011013952 0.025022715 9 6 -0.017130823 -0.059385063 0.012272431 10 1 0.001648219 0.024779799 0.013263306 11 1 0.004894571 0.026713837 -0.015723248 12 1 0.014918479 -0.018745429 -0.020504969 13 6 -0.031764263 -0.022684221 -0.059468987 14 1 0.033292235 0.009760543 -0.006678355 15 1 -0.014843618 0.018097158 0.025141261 16 6 0.011064317 0.059287394 -0.040849640 17 1 0.031755331 -0.011035935 0.006642300 18 1 -0.023666213 -0.011194920 0.030359025 19 6 0.015845211 -0.039194960 0.016228112 20 6 -0.051998892 0.033118003 -0.005554807 21 8 -0.046825082 0.065898296 -0.016574641 22 8 0.071073637 -0.047860616 0.006204459 23 8 -0.003632780 0.017684323 0.062427277 ------------------------------------------------------------------- Cartesian Forces: Max 0.075206885 RMS 0.031897342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082111016 RMS 0.018594348 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 --- -0.05587 -0.01028 0.00197 0.00317 0.00634 Eigenvalues --- 0.00770 0.01011 0.01346 0.01439 0.01726 Eigenvalues --- 0.01913 0.02086 0.02348 0.02612 0.02740 Eigenvalues --- 0.02882 0.03095 0.03213 0.03485 0.03662 Eigenvalues --- 0.03776 0.03909 0.04029 0.04250 0.04602 Eigenvalues --- 0.04614 0.06215 0.06348 0.06636 0.07018 Eigenvalues --- 0.07844 0.08948 0.09734 0.09985 0.10392 Eigenvalues --- 0.11519 0.13433 0.14993 0.15713 0.18455 Eigenvalues --- 0.20064 0.21058 0.23591 0.27769 0.29971 Eigenvalues --- 0.31387 0.33565 0.35330 0.39135 0.39821 Eigenvalues --- 0.39885 0.40126 0.40294 0.40542 0.40662 Eigenvalues --- 0.41698 0.42617 0.44268 0.47888 0.49392 Eigenvalues --- 0.67592 0.94483 0.95181 Eigenvectors required to have negative eigenvalues: R8 R4 R1 R13 D60 1 -0.64641 -0.62026 0.14826 0.11652 0.10604 R7 D73 D6 D34 D54 1 0.08530 -0.08279 0.08214 -0.07620 0.07255 RFO step: Lambda0=3.226871358D-02 Lambda=-1.40503017D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03255497 RMS(Int)= 0.00089783 Iteration 2 RMS(Cart)= 0.00104907 RMS(Int)= 0.00042770 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00042770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01345 -0.07102 0.00000 -0.12525 -0.12516 2.88829 R2 2.55679 0.01353 0.00000 0.02028 0.02059 2.57738 R3 2.02201 0.01763 0.00000 0.01284 0.01284 2.03484 R4 4.36725 -0.06821 0.00000 0.19842 0.19822 4.56546 R5 2.02201 0.02251 0.00000 0.01310 0.01310 2.03511 R6 2.79364 0.01101 0.00000 0.00258 0.00340 2.79703 R7 2.79036 -0.03411 0.00000 -0.03684 -0.03657 2.75379 R8 4.40697 -0.06526 0.00000 -0.05021 -0.05039 4.35657 R9 2.02201 0.02246 0.00000 0.01463 0.01463 2.03664 R10 3.01563 -0.04390 0.00000 -0.04179 -0.04242 2.97321 R11 2.02201 0.01548 0.00000 0.01066 0.01066 2.03267 R12 2.02201 0.02142 0.00000 0.01042 0.01042 2.03243 R13 2.77886 -0.01808 0.00000 -0.03643 -0.03648 2.74238 R14 2.87432 -0.03157 0.00000 -0.02592 -0.02567 2.84865 R15 2.02201 0.01984 0.00000 0.01117 0.01117 2.03318 R16 2.90932 -0.02673 0.00000 -0.01111 -0.01128 2.89804 R17 2.02201 0.03503 0.00000 0.02023 0.02023 2.04224 R18 2.02201 0.03222 0.00000 0.01898 0.01898 2.04099 R19 2.93846 -0.00790 0.00000 -0.00651 -0.00645 2.93201 R20 2.02201 0.03407 0.00000 0.01798 0.01798 2.03999 R21 2.02201 0.03936 0.00000 0.02194 0.02194 2.04395 R22 2.37803 -0.07925 0.00000 -0.02245 -0.02245 2.35558 R23 2.72651 -0.04414 0.00000 -0.01222 -0.01224 2.71428 R24 2.37803 -0.08211 0.00000 -0.02276 -0.02276 2.35528 R25 2.76392 -0.05272 0.00000 -0.03559 -0.03585 2.72807 A1 2.07282 -0.00639 0.00000 0.00081 0.00069 2.07351 A2 2.10500 -0.00742 0.00000 0.00266 0.00271 2.10771 A3 2.10524 0.01380 0.00000 -0.00335 -0.00330 2.10194 A4 1.95769 -0.00284 0.00000 -0.02864 -0.02832 1.92937 A5 1.88642 -0.00078 0.00000 0.02580 0.02466 1.91108 A6 1.79359 0.01375 0.00000 0.04674 0.04517 1.83876 A7 1.90749 -0.00199 0.00000 -0.00272 -0.00224 1.90525 A8 1.92666 -0.02202 0.00000 -0.06655 -0.06578 1.86088 A9 1.99039 0.01509 0.00000 0.02867 0.02659 2.01699 A10 1.85806 -0.01789 0.00000 -0.01417 -0.01339 1.84466 A11 1.98843 0.01242 0.00000 0.01242 0.01196 2.00038 A12 1.93443 0.01070 0.00000 0.02008 0.01917 1.95360 A13 1.91413 -0.00419 0.00000 -0.02224 -0.02245 1.89168 A14 1.88479 -0.00295 0.00000 -0.00556 -0.00566 1.87913 A15 1.88169 0.00095 0.00000 0.00777 0.00792 1.88961 A16 1.89849 0.01246 0.00000 0.02115 0.02134 1.91983 A17 2.19245 -0.00181 0.00000 -0.01246 -0.01256 2.17990 A18 2.19221 -0.01066 0.00000 -0.00876 -0.00887 2.18333 A19 2.05905 -0.00343 0.00000 -0.00045 -0.00010 2.05895 A20 1.75817 0.00454 0.00000 -0.02881 -0.02934 1.72883 A21 1.82004 -0.01173 0.00000 -0.03358 -0.03335 1.78669 A22 1.94268 0.00471 0.00000 0.02448 0.02428 1.96697 A23 1.97879 0.00937 0.00000 0.02578 0.02519 2.00398 A24 1.88545 -0.00508 0.00000 0.00517 0.00437 1.88982 A25 1.74522 -0.00140 0.00000 0.01893 0.01884 1.76406 A26 1.83881 -0.01028 0.00000 -0.03140 -0.03120 1.80761 A27 2.15541 0.00009 0.00000 -0.02266 -0.02309 2.13232 A28 2.08086 0.00501 0.00000 0.01004 0.00994 2.09081 A29 1.77240 0.00134 0.00000 0.00905 0.00956 1.78196 A30 1.88704 0.00601 0.00000 0.01794 0.01711 1.90415 A31 1.82078 -0.00078 0.00000 0.00164 0.00211 1.82289 A32 1.97279 -0.00431 0.00000 -0.00556 -0.00545 1.96734 A33 1.95684 0.00096 0.00000 0.00369 0.00264 1.95949 A34 1.92039 0.00070 0.00000 -0.00009 -0.00025 1.92014 A35 1.93282 0.00141 0.00000 0.00354 0.00372 1.93654 A36 1.86144 0.00203 0.00000 -0.00295 -0.00253 1.85890 A37 1.82404 0.00280 0.00000 0.01232 0.01305 1.83709 A38 2.02108 0.00137 0.00000 0.00042 -0.00003 2.02105 A39 1.84801 -0.00083 0.00000 -0.00567 -0.00565 1.84236 A40 1.92092 -0.00109 0.00000 -0.00158 -0.00167 1.91925 A41 1.94842 -0.00262 0.00000 -0.00586 -0.00622 1.94220 A42 1.90036 0.00027 0.00000 0.00017 0.00027 1.90063 A43 2.17140 0.03016 0.00000 0.03967 0.03946 2.21087 A44 1.93986 -0.00582 0.00000 -0.01180 -0.01137 1.92848 A45 2.17143 -0.02438 0.00000 -0.02791 -0.02813 2.14330 A46 2.15985 0.03462 0.00000 0.03417 0.03424 2.19409 A47 1.96471 -0.00951 0.00000 -0.01330 -0.01348 1.95124 A48 2.15833 -0.02506 0.00000 -0.02066 -0.02059 2.13774 A49 1.79639 0.01888 0.00000 0.01429 0.01413 1.81052 D1 -1.06260 0.00215 0.00000 0.01540 0.01539 -1.04720 D2 3.11657 0.00690 0.00000 0.01936 0.01975 3.13632 D3 1.00663 -0.01717 0.00000 -0.04952 -0.04997 0.95666 D4 2.09569 0.00206 0.00000 0.00729 0.00732 2.10300 D5 -0.00834 0.00681 0.00000 0.01125 0.01167 0.00334 D6 -2.11827 -0.01725 0.00000 -0.05763 -0.05804 -2.17631 D7 0.15694 -0.00206 0.00000 0.00698 0.00691 0.16385 D8 -2.99347 -0.00374 0.00000 -0.00117 -0.00092 -2.99440 D9 -3.00134 -0.00218 0.00000 0.01515 0.01501 -2.98633 D10 0.13143 -0.00386 0.00000 0.00700 0.00718 0.13861 D11 2.47470 0.00876 0.00000 0.00178 0.00224 2.47694 D12 0.35765 0.00136 0.00000 -0.00751 -0.00664 0.35101 D13 -1.59571 0.00884 0.00000 0.00732 0.00755 -1.58816 D14 -1.71672 0.00464 0.00000 0.01404 0.01362 -1.70310 D15 2.44943 -0.00276 0.00000 0.00475 0.00473 2.45416 D16 0.49606 0.00472 0.00000 0.01959 0.01893 0.51499 D17 0.48585 0.00698 0.00000 0.00180 0.00118 0.48703 D18 -1.63119 -0.00042 0.00000 -0.00749 -0.00771 -1.63890 D19 2.69863 0.00706 0.00000 0.00735 0.00649 2.70512 D20 -1.20177 0.00765 0.00000 0.03255 0.03372 -1.16805 D21 2.96535 0.00618 0.00000 0.02540 0.02634 2.99169 D22 0.85788 0.00561 0.00000 0.02907 0.03013 0.88802 D23 0.88910 0.00157 0.00000 -0.00634 -0.00638 0.88272 D24 -1.22696 0.00010 0.00000 -0.01349 -0.01377 -1.24073 D25 2.94875 -0.00048 0.00000 -0.00982 -0.00997 2.93879 D26 3.04434 -0.00707 0.00000 -0.04065 -0.04101 3.00333 D27 0.92828 -0.00854 0.00000 -0.04781 -0.04839 0.87988 D28 -1.17919 -0.00912 0.00000 -0.04413 -0.04460 -1.22379 D29 1.05294 -0.00024 0.00000 0.02507 0.02539 1.07833 D30 -2.07984 0.00138 0.00000 0.03324 0.03327 -2.04657 D31 -3.11831 -0.01033 0.00000 -0.00506 -0.00474 -3.12305 D32 0.03210 -0.00871 0.00000 0.00310 0.00314 0.03524 D33 -0.99250 0.00800 0.00000 0.02932 0.02998 -0.96252 D34 2.15792 0.00962 0.00000 0.03749 0.03785 2.19577 D35 -1.59535 0.00439 0.00000 -0.02013 -0.01992 -1.61527 D36 2.51963 0.00356 0.00000 -0.02729 -0.02669 2.49295 D37 0.34419 0.00506 0.00000 -0.00391 -0.00379 0.34039 D38 2.52897 0.00297 0.00000 -0.01316 -0.01333 2.51564 D39 0.36076 0.00214 0.00000 -0.02032 -0.02010 0.34067 D40 -1.81468 0.00365 0.00000 0.00306 0.00280 -1.81188 D41 0.48281 0.00582 0.00000 -0.00707 -0.00754 0.47527 D42 -1.68540 0.00499 0.00000 -0.01423 -0.01431 -1.69970 D43 2.42234 0.00649 0.00000 0.00915 0.00859 2.43093 D44 2.79641 -0.01666 0.00000 -0.03692 -0.03681 2.75960 D45 -1.40081 -0.01861 0.00000 -0.03896 -0.03869 -1.43950 D46 0.70392 -0.01838 0.00000 -0.04413 -0.04400 0.65992 D47 0.76744 0.00070 0.00000 -0.02766 -0.02782 0.73962 D48 2.85341 -0.00125 0.00000 -0.02971 -0.02970 2.82370 D49 -1.32505 -0.00102 0.00000 -0.03487 -0.03501 -1.36006 D50 -1.29957 0.00673 0.00000 -0.00257 -0.00253 -1.30210 D51 0.78640 0.00478 0.00000 -0.00462 -0.00442 0.78198 D52 2.89113 0.00501 0.00000 -0.00978 -0.00972 2.88140 D53 0.53704 0.01303 0.00000 0.01762 0.01715 0.55419 D54 2.52667 0.00166 0.00000 -0.00343 -0.00373 2.52294 D55 -1.68727 0.01297 0.00000 0.03144 0.03109 -1.65618 D56 -1.66038 0.01188 0.00000 0.02334 0.02328 -1.63710 D57 0.32925 0.00051 0.00000 0.00229 0.00239 0.33164 D58 2.39849 0.01181 0.00000 0.03716 0.03722 2.43571 D59 2.43963 0.00043 0.00000 -0.02940 -0.02971 2.40992 D60 -1.85393 -0.01094 0.00000 -0.05046 -0.05059 -1.90452 D61 0.21532 0.00036 0.00000 -0.01558 -0.01577 0.19955 D62 -1.28248 -0.00062 0.00000 -0.02601 -0.02612 -1.30860 D63 1.82649 -0.00252 0.00000 -0.02799 -0.02816 1.79833 D64 0.97936 -0.00765 0.00000 -0.03476 -0.03506 0.94430 D65 -2.19485 -0.00955 0.00000 -0.03674 -0.03710 -2.23195 D66 3.14092 0.00104 0.00000 0.01810 0.01832 -3.12395 D67 -0.03329 -0.00086 0.00000 0.01612 0.01628 -0.01702 D68 0.89325 -0.00001 0.00000 -0.01582 -0.01580 0.87745 D69 -2.27337 0.00178 0.00000 -0.00736 -0.00723 -2.28060 D70 2.81912 -0.00070 0.00000 0.00508 0.00481 2.82393 D71 -0.34750 0.00108 0.00000 0.01354 0.01337 -0.33413 D72 -1.26071 0.00883 0.00000 0.03063 0.03085 -1.22986 D73 1.85585 0.01062 0.00000 0.03909 0.03942 1.89527 D74 0.43896 -0.00452 0.00000 -0.01765 -0.01730 0.42166 D75 2.62005 -0.00173 0.00000 -0.01033 -0.01005 2.61000 D76 -1.55076 -0.00388 0.00000 -0.01509 -0.01495 -1.56570 D77 -1.58685 -0.00504 0.00000 -0.02423 -0.02397 -1.61083 D78 0.59423 -0.00225 0.00000 -0.01691 -0.01673 0.57751 D79 2.70661 -0.00440 0.00000 -0.02168 -0.02162 2.68499 D80 2.60704 -0.00790 0.00000 -0.02432 -0.02421 2.58283 D81 -1.49506 -0.00512 0.00000 -0.01700 -0.01696 -1.51202 D82 0.61732 -0.00726 0.00000 -0.02176 -0.02186 0.59547 D83 -0.17672 -0.00151 0.00000 -0.01008 -0.01028 -0.18700 D84 2.93226 -0.00219 0.00000 -0.01055 -0.01074 2.92152 D85 0.32836 0.00104 0.00000 -0.00368 -0.00349 0.32487 D86 -2.83824 0.00382 0.00000 0.00569 0.00566 -2.83257 Item Value Threshold Converged? Maximum Force 0.082111 0.000450 NO RMS Force 0.018594 0.000300 NO Maximum Displacement 0.130886 0.001800 NO RMS Displacement 0.032636 0.001200 NO Predicted change in Energy=-3.164327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336567 0.457260 0.045211 2 6 0 0.125125 0.021120 0.141633 3 6 0 -0.424457 2.565907 0.299851 4 6 0 -1.644599 1.771263 0.241963 5 1 0 -2.112262 -0.259054 -0.166153 6 1 0 -2.642671 2.163595 0.325226 7 6 0 1.467136 1.185638 -1.495338 8 1 0 2.457235 1.493213 -1.209275 9 6 0 0.585500 2.308365 -1.756487 10 1 0 1.002076 3.279973 -1.956564 11 1 0 -0.581800 3.618132 0.471889 12 1 0 0.196081 -1.039223 -0.032789 13 6 0 0.573685 2.031428 1.392322 14 1 0 1.538091 2.409661 1.084452 15 1 0 0.336405 2.387387 2.384033 16 6 0 0.584695 0.481910 1.471009 17 1 0 1.560190 0.135300 1.776995 18 1 0 -0.152487 0.119340 2.174563 19 6 0 1.411124 0.255006 -2.679889 20 6 0 -0.187307 1.829697 -2.991598 21 8 0 2.021932 -0.823968 -2.808508 22 8 0 -1.266971 2.298743 -3.401148 23 8 0 0.497911 0.754933 -3.669418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528417 0.000000 3 C 2.311532 2.608259 0.000000 4 C 1.363891 2.490982 1.457243 0.000000 5 H 1.076793 2.275770 3.323590 2.123076 0.000000 6 H 2.167001 3.504939 2.254545 1.075641 2.528243 7 C 3.280940 2.415940 2.950587 3.611657 4.082395 8 H 4.127937 3.070952 3.425242 4.359868 5.003883 9 C 3.219790 3.007706 2.305399 3.042306 4.049533 10 H 4.176609 3.973864 2.763385 3.756943 5.042756 11 H 3.277627 3.680666 1.077743 2.143206 4.216868 12 H 2.143491 1.076934 3.673238 3.370819 2.440265 13 C 2.818116 2.409723 1.573356 2.512329 3.858687 14 H 3.627058 2.930957 2.119341 3.353634 4.691602 15 H 3.463281 3.266835 2.225892 2.982021 4.416227 16 C 2.392646 1.480126 2.594811 2.853548 3.240818 17 H 3.390271 2.178729 3.468232 3.911953 4.173517 18 H 2.459751 2.054147 3.094221 2.947913 3.076174 19 C 3.875162 3.109579 4.193861 4.491514 4.358598 20 C 3.525137 3.631212 3.381106 3.547257 4.006429 21 O 4.589637 3.607684 5.209411 5.429921 4.938899 22 O 3.908106 4.435853 3.805075 3.700418 4.209755 23 O 4.153599 3.898918 4.459314 4.574077 4.484867 6 7 8 9 10 6 H 0.000000 7 C 4.600148 0.000000 8 H 5.367788 1.075515 0.000000 9 C 3.843901 1.451205 2.113601 0.000000 10 H 4.442641 2.194368 2.422487 1.075913 0.000000 11 H 2.526733 3.739671 4.071526 2.836148 2.918972 12 H 4.294732 2.950362 3.593072 3.785384 4.796457 13 C 3.391329 3.138821 3.256646 3.160987 3.599642 14 H 4.256260 2.856324 2.635505 2.998104 3.208198 15 H 3.628176 4.215717 4.267239 4.148759 4.481140 16 C 3.815334 3.173823 3.422435 3.708460 4.444280 17 H 4.887295 3.438028 3.400945 4.261189 4.913240 18 H 3.714841 4.150704 4.488712 4.559563 5.328117 19 C 5.395061 1.507440 2.188655 2.398043 3.137029 20 C 4.140244 2.321807 3.206790 1.533575 2.142248 21 O 6.364302 2.463885 2.848923 3.602998 4.313727 22 O 3.974504 3.513752 4.395782 2.477226 2.863251 23 O 5.273022 2.418993 3.230528 2.465791 3.092552 11 12 13 14 15 11 H 0.000000 12 H 4.748763 0.000000 13 C 2.167942 3.406234 0.000000 14 H 2.515864 3.865750 1.080705 0.000000 15 H 2.452372 4.195519 1.080046 1.770157 0.000000 16 C 3.492111 2.174000 1.551554 2.185089 2.127464 17 H 4.292032 2.552571 2.171743 2.377567 2.634016 18 H 3.914710 2.517175 2.189819 3.048273 2.329577 19 C 5.021560 3.187239 4.521049 4.339231 5.598694 20 C 3.917890 4.139111 4.454050 4.464028 5.429797 21 O 6.105134 3.329367 5.281825 5.083856 6.333741 22 O 4.148573 4.962699 5.141676 5.291624 6.003914 23 O 5.149184 4.066346 5.220766 5.139979 6.271783 16 17 18 19 20 16 C 0.000000 17 H 1.079517 0.000000 18 H 1.081611 1.758288 0.000000 19 C 4.238446 4.460983 5.101861 0.000000 20 C 4.725186 5.353897 5.442036 2.265348 0.000000 21 O 4.699493 4.707466 5.518054 1.246520 3.457773 22 O 5.519734 6.283828 6.089370 3.445181 1.246358 23 O 5.148404 5.583529 5.914314 1.436334 1.443635 21 22 23 21 O 0.000000 22 O 4.573776 0.000000 23 O 2.357273 2.360111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372813 0.321743 1.498893 2 6 0 1.098280 -1.022206 0.824734 3 6 0 1.697767 1.022279 -0.679830 4 6 0 1.798952 1.366425 0.732574 5 1 0 1.240782 0.442431 2.560724 6 1 0 2.143029 2.310709 1.115906 7 6 0 -0.622387 -0.792107 -0.855482 8 1 0 -0.516573 -1.354467 -1.766134 9 6 0 -0.542193 0.640951 -1.069745 10 1 0 -0.699062 1.043805 -2.054982 11 1 0 2.034000 1.792375 -1.354686 12 1 0 0.777099 -1.736270 1.564153 13 6 0 2.473905 -0.303706 -1.018682 14 1 0 2.019152 -0.655935 -1.933590 15 1 0 3.530914 -0.141334 -1.169903 16 6 0 2.347347 -1.363306 0.107618 17 1 0 2.390955 -2.356205 -0.313816 18 1 0 3.138895 -1.257279 0.837065 19 6 0 -1.877972 -1.083773 -0.073938 20 6 0 -1.635529 1.167809 -0.132254 21 8 0 -2.272254 -2.201757 0.311375 22 8 0 -1.741396 2.340963 0.275068 23 8 0 -2.576986 0.134233 0.227551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192784 0.6977793 0.5519607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.0374172727 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) = 0.971103804365E-01 A.U. after 16 cycles Convg = 0.8411D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053583036 -0.012306642 -0.010476512 2 6 -0.070225413 0.017119908 -0.011338981 3 6 -0.004224445 -0.020350838 0.030217034 4 6 0.058171876 -0.002887576 -0.011437149 5 1 -0.004459828 -0.014340032 -0.006400057 6 1 -0.010297700 0.008461928 -0.005906988 7 6 -0.043029873 0.002884387 -0.005044009 8 1 0.014969261 -0.012655913 0.023913936 9 6 -0.009480907 -0.050248870 0.005590497 10 1 -0.002011015 0.021139621 0.015736924 11 1 0.004761280 0.021217554 -0.015429326 12 1 0.016751502 -0.014025083 -0.017717515 13 6 -0.023257066 -0.020177634 -0.050730011 14 1 0.026808019 0.006294339 -0.004169305 15 1 -0.011590032 0.016049827 0.018821378 16 6 0.012195349 0.049997702 -0.036372606 17 1 0.024518245 -0.009350447 0.003878364 18 1 -0.016706372 -0.007526252 0.025320613 19 6 0.009220696 -0.030641154 0.015238430 20 6 -0.040441733 0.025444739 -0.000796759 21 8 -0.033990172 0.048358589 -0.012842766 22 8 0.052578823 -0.034210092 0.001949592 23 8 -0.003843530 0.011751939 0.047995212 ------------------------------------------------------------------- Cartesian Forces: Max 0.070225413 RMS 0.025766537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059061678 RMS 0.014839728 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 --- -0.06628 -0.00934 0.00195 0.00316 0.00638 Eigenvalues --- 0.00769 0.01011 0.01346 0.01440 0.01731 Eigenvalues --- 0.01918 0.02098 0.02342 0.02620 0.02755 Eigenvalues --- 0.02879 0.03104 0.03258 0.03489 0.03659 Eigenvalues --- 0.03776 0.03908 0.04027 0.04251 0.04597 Eigenvalues --- 0.04641 0.06237 0.06375 0.06643 0.07030 Eigenvalues --- 0.07873 0.08992 0.09721 0.09965 0.10390 Eigenvalues --- 0.11516 0.13464 0.15017 0.15690 0.18475 Eigenvalues --- 0.20117 0.21085 0.23826 0.27780 0.29973 Eigenvalues --- 0.31385 0.33543 0.35313 0.39125 0.39825 Eigenvalues --- 0.39885 0.40126 0.40292 0.40542 0.40662 Eigenvalues --- 0.41698 0.42615 0.44267 0.47885 0.49384 Eigenvalues --- 0.67554 0.94486 0.95243 Eigenvectors required to have negative eigenvalues: R4 R8 R1 R13 D60 1 -0.66684 -0.58311 0.14016 0.12063 0.11269 D6 R7 D73 D34 D3 1 0.09439 0.08805 -0.08651 -0.08169 0.07654 RFO step: Lambda0=1.594444156D-02 Lambda=-1.11891497D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03985755 RMS(Int)= 0.00099708 Iteration 2 RMS(Cart)= 0.00117395 RMS(Int)= 0.00048125 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88829 -0.05704 0.00000 -0.10124 -0.10105 2.78724 R2 2.57738 0.01354 0.00000 0.02090 0.02120 2.59858 R3 2.03484 0.01401 0.00000 0.01140 0.01140 2.04624 R4 4.56546 -0.05413 0.00000 0.17734 0.17721 4.74267 R5 2.03511 0.01778 0.00000 0.01162 0.01162 2.04673 R6 2.79703 0.00919 0.00000 0.00162 0.00249 2.79952 R7 2.75379 -0.02779 0.00000 -0.03252 -0.03236 2.72143 R8 4.35657 -0.05421 0.00000 -0.12597 -0.12624 4.23034 R9 2.03664 0.01756 0.00000 0.01362 0.01362 2.05026 R10 2.97321 -0.03521 0.00000 -0.03592 -0.03656 2.93665 R11 2.03267 0.01218 0.00000 0.01000 0.01000 2.04267 R12 2.03243 0.01652 0.00000 0.00906 0.00906 2.04149 R13 2.74238 -0.01473 0.00000 -0.03106 -0.03119 2.71119 R14 2.84865 -0.02359 0.00000 -0.02366 -0.02336 2.82528 R15 2.03318 0.01539 0.00000 0.01082 0.01082 2.04400 R16 2.89804 -0.02027 0.00000 -0.00854 -0.00876 2.88927 R17 2.04224 0.02731 0.00000 0.01873 0.01873 2.06097 R18 2.04099 0.02512 0.00000 0.01753 0.01753 2.05853 R19 2.93201 -0.00640 0.00000 -0.00707 -0.00697 2.92504 R20 2.03999 0.02626 0.00000 0.01657 0.01657 2.05656 R21 2.04395 0.03038 0.00000 0.02030 0.02030 2.06425 R22 2.35558 -0.05719 0.00000 -0.01773 -0.01773 2.33785 R23 2.71428 -0.03286 0.00000 -0.00822 -0.00818 2.70609 R24 2.35528 -0.05906 0.00000 -0.01786 -0.01786 2.33742 R25 2.72807 -0.03985 0.00000 -0.03043 -0.03071 2.69736 A1 2.07351 -0.00566 0.00000 -0.00256 -0.00253 2.07098 A2 2.10771 -0.00495 0.00000 0.00355 0.00351 2.11122 A3 2.10194 0.01061 0.00000 -0.00091 -0.00095 2.10098 A4 1.92937 -0.00362 0.00000 -0.03340 -0.03291 1.89646 A5 1.91108 0.00002 0.00000 0.02539 0.02407 1.93515 A6 1.83876 0.01297 0.00000 0.04566 0.04354 1.88230 A7 1.90525 -0.00157 0.00000 0.00279 0.00329 1.90853 A8 1.86088 -0.02026 0.00000 -0.07324 -0.07234 1.78853 A9 2.01699 0.01201 0.00000 0.02887 0.02672 2.04370 A10 1.84466 -0.01555 0.00000 -0.00708 -0.00624 1.83842 A11 2.00038 0.01017 0.00000 0.01002 0.00967 2.01005 A12 1.95360 0.01008 0.00000 0.01931 0.01828 1.97188 A13 1.89168 -0.00415 0.00000 -0.02568 -0.02592 1.86576 A14 1.87913 -0.00408 0.00000 -0.00731 -0.00741 1.87172 A15 1.88961 0.00181 0.00000 0.00746 0.00761 1.89722 A16 1.91983 0.01094 0.00000 0.02288 0.02302 1.94285 A17 2.17990 -0.00213 0.00000 -0.01294 -0.01301 2.16688 A18 2.18333 -0.00884 0.00000 -0.01006 -0.01014 2.17319 A19 2.05895 -0.00376 0.00000 0.00067 0.00105 2.05999 A20 1.72883 0.00368 0.00000 -0.03147 -0.03199 1.69684 A21 1.78669 -0.01140 0.00000 -0.03561 -0.03535 1.75135 A22 1.96697 0.00462 0.00000 0.02374 0.02347 1.99043 A23 2.00398 0.00865 0.00000 0.02706 0.02643 2.03041 A24 1.88982 -0.00383 0.00000 0.00453 0.00358 1.89340 A25 1.76406 -0.00103 0.00000 0.02865 0.02862 1.79267 A26 1.80761 -0.01001 0.00000 -0.03247 -0.03240 1.77521 A27 2.13232 -0.00088 0.00000 -0.03006 -0.03057 2.10175 A28 2.09081 0.00459 0.00000 0.00755 0.00754 2.09835 A29 1.78196 0.00196 0.00000 0.00932 0.01000 1.79196 A30 1.90415 0.00573 0.00000 0.01723 0.01623 1.92037 A31 1.82289 0.00019 0.00000 0.00303 0.00357 1.82646 A32 1.96734 -0.00394 0.00000 -0.00669 -0.00663 1.96071 A33 1.95949 0.00065 0.00000 0.00355 0.00248 1.96196 A34 1.92014 0.00022 0.00000 -0.00090 -0.00107 1.91908 A35 1.93654 0.00081 0.00000 0.00196 0.00213 1.93867 A36 1.85890 0.00202 0.00000 -0.00090 -0.00047 1.85843 A37 1.83709 0.00339 0.00000 0.01503 0.01586 1.85295 A38 2.02105 0.00044 0.00000 -0.00126 -0.00182 2.01923 A39 1.84236 -0.00065 0.00000 -0.00609 -0.00603 1.83634 A40 1.91925 -0.00071 0.00000 -0.00139 -0.00146 1.91779 A41 1.94220 -0.00276 0.00000 -0.00657 -0.00700 1.93521 A42 1.90063 0.00016 0.00000 -0.00001 0.00009 1.90072 A43 2.21087 0.02560 0.00000 0.03967 0.03943 2.25030 A44 1.92848 -0.00515 0.00000 -0.01081 -0.01033 1.91815 A45 2.14330 -0.02048 0.00000 -0.02893 -0.02918 2.11412 A46 2.19409 0.02890 0.00000 0.03303 0.03315 2.22723 A47 1.95124 -0.00826 0.00000 -0.01321 -0.01346 1.93777 A48 2.13774 -0.02060 0.00000 -0.01971 -0.01960 2.11814 A49 1.81052 0.01529 0.00000 0.01370 0.01353 1.82405 D1 -1.04720 0.00177 0.00000 0.02475 0.02477 -1.02244 D2 3.13632 0.00599 0.00000 0.02603 0.02646 -3.12041 D3 0.95666 -0.01663 0.00000 -0.05211 -0.05259 0.90407 D4 2.10300 0.00140 0.00000 0.01416 0.01416 2.11716 D5 0.00334 0.00562 0.00000 0.01545 0.01585 0.01919 D6 -2.17631 -0.01700 0.00000 -0.06270 -0.06320 -2.23951 D7 0.16385 -0.00148 0.00000 0.00713 0.00691 0.17076 D8 -2.99440 -0.00326 0.00000 -0.00051 -0.00039 -2.99478 D9 -2.98633 -0.00119 0.00000 0.01770 0.01748 -2.96885 D10 0.13861 -0.00297 0.00000 0.01007 0.01018 0.14879 D11 2.47694 0.00810 0.00000 0.00616 0.00687 2.48381 D12 0.35101 0.00163 0.00000 -0.00095 0.00020 0.35121 D13 -1.58816 0.00749 0.00000 0.01270 0.01315 -1.57501 D14 -1.70310 0.00487 0.00000 0.01850 0.01813 -1.68497 D15 2.45416 -0.00161 0.00000 0.01139 0.01145 2.46561 D16 0.51499 0.00425 0.00000 0.02504 0.02440 0.53940 D17 0.48703 0.00564 0.00000 0.00872 0.00789 0.49492 D18 -1.63890 -0.00084 0.00000 0.00160 0.00121 -1.63769 D19 2.70512 0.00503 0.00000 0.01526 0.01416 2.71928 D20 -1.16805 0.00898 0.00000 0.03903 0.04024 -1.12781 D21 2.99169 0.00711 0.00000 0.03051 0.03146 3.02315 D22 0.88802 0.00711 0.00000 0.03570 0.03678 0.92480 D23 0.88272 0.00165 0.00000 -0.01129 -0.01126 0.87145 D24 -1.24073 -0.00022 0.00000 -0.01981 -0.02004 -1.26077 D25 2.93879 -0.00022 0.00000 -0.01462 -0.01472 2.92406 D26 3.00333 -0.00772 0.00000 -0.04363 -0.04394 2.95939 D27 0.87988 -0.00959 0.00000 -0.05215 -0.05271 0.82717 D28 -1.22379 -0.00959 0.00000 -0.04695 -0.04739 -1.27118 D29 1.07833 0.00058 0.00000 0.02899 0.02928 1.10761 D30 -2.04657 0.00228 0.00000 0.03667 0.03664 -2.00992 D31 -3.12305 -0.00931 0.00000 -0.00197 -0.00160 -3.12464 D32 0.03524 -0.00761 0.00000 0.00571 0.00577 0.04100 D33 -0.96252 0.00946 0.00000 0.03191 0.03244 -0.93008 D34 2.19577 0.01117 0.00000 0.03959 0.03980 2.23557 D35 -1.61527 0.00310 0.00000 -0.01862 -0.01837 -1.63363 D36 2.49295 0.00252 0.00000 -0.02611 -0.02534 2.46761 D37 0.34039 0.00440 0.00000 0.00094 0.00093 0.34132 D38 2.51564 0.00235 0.00000 -0.01218 -0.01230 2.50335 D39 0.34067 0.00177 0.00000 -0.01967 -0.01927 0.32140 D40 -1.81188 0.00365 0.00000 0.00738 0.00700 -1.80488 D41 0.47527 0.00457 0.00000 -0.00356 -0.00411 0.47116 D42 -1.69970 0.00400 0.00000 -0.01105 -0.01109 -1.71079 D43 2.43093 0.00587 0.00000 0.01600 0.01518 2.44611 D44 2.75960 -0.01561 0.00000 -0.03470 -0.03456 2.72504 D45 -1.43950 -0.01731 0.00000 -0.03745 -0.03714 -1.47664 D46 0.65992 -0.01705 0.00000 -0.04087 -0.04073 0.61920 D47 0.73962 0.00013 0.00000 -0.03233 -0.03248 0.70714 D48 2.82370 -0.00158 0.00000 -0.03508 -0.03507 2.78864 D49 -1.36006 -0.00132 0.00000 -0.03849 -0.03865 -1.39871 D50 -1.30210 0.00623 0.00000 -0.00213 -0.00209 -1.30419 D51 0.78198 0.00452 0.00000 -0.00488 -0.00467 0.77731 D52 2.88140 0.00479 0.00000 -0.00829 -0.00825 2.87315 D53 0.55419 0.01124 0.00000 0.01633 0.01594 0.57013 D54 2.52294 0.00019 0.00000 -0.00030 -0.00055 2.52238 D55 -1.65618 0.01184 0.00000 0.03379 0.03339 -1.62279 D56 -1.63710 0.01112 0.00000 0.02355 0.02357 -1.61353 D57 0.33164 0.00007 0.00000 0.00692 0.00708 0.33872 D58 2.43571 0.01172 0.00000 0.04101 0.04103 2.47674 D59 2.40992 -0.00070 0.00000 -0.03343 -0.03361 2.37631 D60 -1.90452 -0.01175 0.00000 -0.05006 -0.05010 -1.95463 D61 0.19955 -0.00010 0.00000 -0.01597 -0.01616 0.18339 D62 -1.30860 -0.00038 0.00000 -0.02858 -0.02866 -1.33726 D63 1.79833 -0.00203 0.00000 -0.03176 -0.03189 1.76644 D64 0.94430 -0.00834 0.00000 -0.03747 -0.03775 0.90655 D65 -2.23195 -0.00998 0.00000 -0.04065 -0.04098 -2.27293 D66 -3.12395 0.00127 0.00000 0.01863 0.01886 -3.10509 D67 -0.01702 -0.00038 0.00000 0.01545 0.01563 -0.00139 D68 0.87745 -0.00047 0.00000 -0.02202 -0.02195 0.85550 D69 -2.28060 0.00157 0.00000 -0.01476 -0.01456 -2.29517 D70 2.82393 -0.00071 0.00000 0.00721 0.00690 2.83083 D71 -0.33413 0.00132 0.00000 0.01447 0.01430 -0.31983 D72 -1.22986 0.00901 0.00000 0.03109 0.03136 -1.19850 D73 1.89527 0.01104 0.00000 0.03836 0.03875 1.93402 D74 0.42166 -0.00374 0.00000 -0.01953 -0.01908 0.40259 D75 2.61000 -0.00145 0.00000 -0.01228 -0.01192 2.59807 D76 -1.56570 -0.00353 0.00000 -0.01752 -0.01731 -1.58302 D77 -1.61083 -0.00491 0.00000 -0.02683 -0.02652 -1.63735 D78 0.57751 -0.00263 0.00000 -0.01958 -0.01937 0.55813 D79 2.68499 -0.00470 0.00000 -0.02482 -0.02476 2.66023 D80 2.58283 -0.00686 0.00000 -0.02629 -0.02614 2.55669 D81 -1.51202 -0.00458 0.00000 -0.01904 -0.01899 -1.53101 D82 0.59547 -0.00665 0.00000 -0.02428 -0.02437 0.57109 D83 -0.18700 -0.00134 0.00000 -0.00874 -0.00896 -0.19596 D84 2.92152 -0.00184 0.00000 -0.01018 -0.01031 2.91121 D85 0.32487 0.00050 0.00000 -0.00497 -0.00480 0.32007 D86 -2.83257 0.00300 0.00000 0.00260 0.00263 -2.82994 Item Value Threshold Converged? Maximum Force 0.059062 0.000450 NO RMS Force 0.014840 0.000300 NO Maximum Displacement 0.168207 0.001800 NO RMS Displacement 0.040064 0.001200 NO Predicted change in Energy=-3.090529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325866 0.426451 0.025998 2 6 0 0.071263 -0.022815 0.173110 3 6 0 -0.406541 2.547292 0.274079 4 6 0 -1.610555 1.761234 0.194034 5 1 0 -2.114933 -0.276095 -0.211294 6 1 0 -2.611283 2.167661 0.236215 7 6 0 1.491076 1.212814 -1.487015 8 1 0 2.482349 1.514959 -1.181805 9 6 0 0.591015 2.306468 -1.715445 10 1 0 0.976751 3.301873 -1.889574 11 1 0 -0.559070 3.610993 0.423732 12 1 0 0.155041 -1.087802 -0.005362 13 6 0 0.585466 2.029561 1.352421 14 1 0 1.560822 2.393523 1.027366 15 1 0 0.356546 2.415519 2.345024 16 6 0 0.577800 0.486107 1.468908 17 1 0 1.564389 0.132148 1.761693 18 1 0 -0.151661 0.155364 2.211694 19 6 0 1.411421 0.281697 -2.654032 20 6 0 -0.208477 1.834734 -2.930324 21 8 0 1.997571 -0.793053 -2.832505 22 8 0 -1.294499 2.267927 -3.333865 23 8 0 0.469442 0.779069 -3.611074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474941 0.000000 3 C 2.324794 2.616093 0.000000 4 C 1.375111 2.451894 1.440120 0.000000 5 H 1.082823 2.234138 3.335521 2.137614 0.000000 6 H 2.174466 3.463845 2.237508 1.080934 2.533490 7 C 3.292831 2.509714 2.912599 3.570267 4.104584 8 H 4.140790 3.164471 3.395732 4.324980 5.028396 9 C 3.200238 3.043410 2.238598 2.964845 4.031657 10 H 4.152049 4.015984 2.676618 3.661850 5.017667 11 H 3.299618 3.696579 1.084953 2.140092 4.234787 12 H 2.118262 1.083083 3.688817 3.357692 2.419517 13 C 2.825341 2.422277 1.554009 2.497273 3.879872 14 H 3.633879 2.964326 2.112250 3.339441 4.708748 15 H 3.487805 3.277814 2.210990 2.987362 4.459569 16 C 2.389454 1.481443 2.577795 2.835516 3.264175 17 H 3.384202 2.185643 3.454052 3.897659 4.194848 18 H 2.495899 2.058462 3.088792 2.962793 3.148248 19 C 3.833570 3.143483 4.124530 4.408271 4.325885 20 C 3.460008 3.627678 3.288642 3.425323 3.934882 21 O 4.550106 3.652075 5.156406 5.357508 4.904150 22 O 3.831540 4.405869 3.726095 3.578087 4.110427 23 O 4.071335 3.888652 4.357566 4.446334 4.398963 6 7 8 9 10 6 H 0.000000 7 C 4.550890 0.000000 8 H 5.327465 1.080309 0.000000 9 C 3.752727 1.434701 2.118585 0.000000 10 H 4.321968 2.188778 2.441480 1.081639 0.000000 11 H 2.515939 3.688539 4.027573 2.756912 2.793867 12 H 4.278896 3.045180 3.684392 3.825641 4.847134 13 C 3.388834 3.090243 3.207067 3.080342 3.504627 14 H 4.252457 2.778677 2.549808 2.910517 3.110430 15 H 3.649180 4.173509 4.215278 4.068694 4.370594 16 C 3.810172 3.177996 3.422298 3.667968 4.400807 17 H 4.889441 3.424517 3.379201 4.214927 4.870752 18 H 3.741871 4.182969 4.505812 4.538858 5.290957 19 C 5.300240 1.495076 2.198926 2.377753 3.145599 20 C 3.988895 2.314823 3.224922 1.528938 2.154164 21 O 6.278886 2.467871 2.878670 3.582353 4.324305 22 O 3.806500 3.504789 4.411679 2.485143 2.883331 23 O 5.120614 2.396560 3.239549 2.437446 3.096040 11 12 13 14 15 11 H 0.000000 12 H 4.772081 0.000000 13 C 2.161794 3.427359 0.000000 14 H 2.518045 3.893889 1.090618 0.000000 15 H 2.441080 4.223526 1.089325 1.785214 0.000000 16 C 3.485654 2.197586 1.547863 2.190783 2.130531 17 H 4.289706 2.568467 2.173929 2.377618 2.648196 18 H 3.912054 2.560247 2.189594 3.056892 2.320421 19 C 4.943651 3.235657 4.448471 4.246742 5.536833 20 C 3.811523 4.150755 4.360069 4.371038 5.337214 21 O 6.044429 3.387408 5.241641 5.024303 6.308305 22 O 4.057613 4.943786 5.054935 5.214304 5.915870 23 O 5.035603 4.072496 5.119910 5.031173 6.177849 16 17 18 19 20 16 C 0.000000 17 H 1.088286 0.000000 18 H 1.092353 1.774223 0.000000 19 C 4.211335 4.420904 5.112189 0.000000 20 C 4.668005 5.296874 5.409608 2.261047 0.000000 21 O 4.706820 4.706411 5.564408 1.237139 3.432417 22 O 5.454083 6.220893 6.043362 3.424805 1.236910 23 O 5.089577 5.521236 5.888923 1.432003 1.427384 21 22 23 21 O 0.000000 22 O 4.523128 0.000000 23 O 2.326567 2.324872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337092 0.313385 1.509656 2 6 0 1.129328 -1.011175 0.894979 3 6 0 1.651965 1.005596 -0.687243 4 6 0 1.728274 1.358977 0.706760 5 1 0 1.184264 0.465272 2.570825 6 1 0 2.030818 2.328336 1.077203 7 6 0 -0.622672 -0.802226 -0.889817 8 1 0 -0.497030 -1.379089 -1.794533 9 6 0 -0.516923 0.615709 -1.081242 10 1 0 -0.641219 1.042831 -2.067173 11 1 0 1.963337 1.782287 -1.377838 12 1 0 0.804307 -1.732994 1.634172 13 6 0 2.423531 -0.300316 -1.025215 14 1 0 1.949291 -0.673617 -1.933615 15 1 0 3.482662 -0.120575 -1.205669 16 6 0 2.343313 -1.344871 0.114236 17 1 0 2.375104 -2.349877 -0.302081 18 1 0 3.175036 -1.224418 0.812065 19 6 0 -1.854819 -1.082037 -0.090583 20 6 0 -1.586183 1.162555 -0.135042 21 8 0 -2.286678 -2.166928 0.318099 22 8 0 -1.694450 2.317202 0.295089 23 8 0 -2.521873 0.145757 0.222776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272924 0.7131366 0.5675318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3161013760 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) = 0.664480860837E-01 A.U. after 16 cycles Convg = 0.9626D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039101120 -0.011224723 -0.008585917 2 6 -0.060982191 0.005416519 0.000357434 3 6 -0.009209372 -0.010682666 0.031110951 4 6 0.046092043 -0.000848096 -0.008264386 5 1 -0.003667608 -0.009938638 -0.007338036 6 1 -0.007657196 0.006527617 -0.007534125 7 6 -0.028912822 0.010572985 -0.009227587 8 1 0.010782695 -0.013960793 0.022017707 9 6 -0.004169865 -0.039612959 -0.001167795 10 1 -0.004561205 0.017394844 0.017187149 11 1 0.004435804 0.016190649 -0.014548943 12 1 0.017779397 -0.010012131 -0.014619188 13 6 -0.015009211 -0.018195321 -0.041663350 14 1 0.020987231 0.003486785 -0.001840763 15 1 -0.008751135 0.013892263 0.013289073 16 6 0.013042993 0.041416055 -0.032180688 17 1 0.018121323 -0.007784524 0.001828768 18 1 -0.010875997 -0.004725896 0.020365057 19 6 0.003999427 -0.023934364 0.013961836 20 6 -0.030494483 0.019478137 0.003022994 21 8 -0.023066569 0.033543100 -0.009807077 22 8 0.036529798 -0.022844655 -0.001334563 23 8 -0.003514177 0.005845811 0.034971449 ------------------------------------------------------------------- Cartesian Forces: Max 0.060982191 RMS 0.020275887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042255343 RMS 0.011336695 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 --- -0.07354 -0.00757 0.00196 0.00315 0.00639 Eigenvalues --- 0.00768 0.01011 0.01344 0.01443 0.01738 Eigenvalues --- 0.01919 0.02108 0.02329 0.02632 0.02765 Eigenvalues --- 0.02873 0.03103 0.03310 0.03497 0.03652 Eigenvalues --- 0.03771 0.03905 0.04021 0.04247 0.04587 Eigenvalues --- 0.04646 0.06236 0.06391 0.06653 0.07042 Eigenvalues --- 0.07904 0.09065 0.09688 0.09943 0.10385 Eigenvalues --- 0.11507 0.13506 0.15013 0.15683 0.18541 Eigenvalues --- 0.20201 0.21148 0.24374 0.27791 0.29962 Eigenvalues --- 0.31379 0.33530 0.35298 0.39117 0.39833 Eigenvalues --- 0.39885 0.40127 0.40288 0.40542 0.40661 Eigenvalues --- 0.41702 0.42634 0.44263 0.47899 0.49371 Eigenvalues --- 0.67612 0.94491 0.95345 Eigenvectors required to have negative eigenvalues: R4 R8 R1 R13 D60 1 0.70020 0.52108 -0.12524 -0.11957 -0.11855 D6 D73 R7 D34 D3 1 -0.10700 0.09067 -0.08773 0.08744 -0.08638 RFO step: Lambda0=5.010731818D-03 Lambda=-8.45007421D-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)= 0.04464650 RMS(Int)= 0.00121373 Iteration 2 RMS(Cart)= 0.00135653 RMS(Int)= 0.00062883 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00062883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78724 -0.03996 0.00000 -0.09042 -0.09098 2.69625 R2 2.59858 0.01370 0.00000 0.02191 0.02244 2.62102 R3 2.04624 0.01073 0.00000 0.01082 0.01082 2.05705 R4 4.74267 -0.04008 0.00000 -0.13638 -0.13666 4.60601 R5 2.04673 0.01363 0.00000 0.01310 0.01310 2.05983 R6 2.79952 0.00765 0.00000 0.01051 0.01056 2.81008 R7 2.72143 -0.02133 0.00000 -0.04238 -0.04125 2.68018 R8 4.23034 -0.04226 0.00000 0.15086 0.15068 4.38102 R9 2.05026 0.01324 0.00000 0.01018 0.01018 2.06044 R10 2.93665 -0.02570 0.00000 -0.05358 -0.05344 2.88321 R11 2.04267 0.00925 0.00000 0.00954 0.00954 2.05220 R12 2.04149 0.01221 0.00000 0.00885 0.00885 2.05034 R13 2.71119 -0.01017 0.00000 -0.02798 -0.02818 2.68301 R14 2.82528 -0.01613 0.00000 -0.00645 -0.00653 2.81876 R15 2.04400 0.01161 0.00000 0.00589 0.00589 2.04989 R16 2.88927 -0.01442 0.00000 -0.02307 -0.02299 2.86628 R17 2.06097 0.02048 0.00000 0.01785 0.01785 2.07882 R18 2.05853 0.01887 0.00000 0.01723 0.01723 2.07576 R19 2.92504 -0.00475 0.00000 -0.01092 -0.01107 2.91396 R20 2.05656 0.01945 0.00000 0.01479 0.01479 2.07135 R21 2.06425 0.02254 0.00000 0.01702 0.01702 2.08127 R22 2.33785 -0.03865 0.00000 -0.01454 -0.01454 2.32331 R23 2.70609 -0.02280 0.00000 -0.01867 -0.01885 2.68725 R24 2.33742 -0.03964 0.00000 -0.01479 -0.01479 2.32263 R25 2.69736 -0.02736 0.00000 -0.01514 -0.01510 2.68227 A1 2.07098 -0.00516 0.00000 -0.00056 -0.00164 2.06933 A2 2.11122 -0.00260 0.00000 0.00633 0.00686 2.11808 A3 2.10098 0.00776 0.00000 -0.00579 -0.00527 2.09572 A4 1.89646 -0.00411 0.00000 -0.00530 -0.00509 1.89137 A5 1.93515 0.00079 0.00000 0.01676 0.01709 1.95224 A6 1.88230 0.01152 0.00000 0.03545 0.03414 1.91644 A7 1.90853 -0.00121 0.00000 -0.02397 -0.02449 1.88405 A8 1.78853 -0.01802 0.00000 -0.02819 -0.02733 1.76120 A9 2.04370 0.00891 0.00000 0.00123 -0.00005 2.04366 A10 1.83842 -0.01282 0.00000 -0.06693 -0.06604 1.77238 A11 2.01005 0.00769 0.00000 0.03032 0.02778 2.03783 A12 1.97188 0.00940 0.00000 0.04086 0.03804 2.00992 A13 1.86576 -0.00391 0.00000 -0.00593 -0.00524 1.86052 A14 1.87172 -0.00524 0.00000 -0.03954 -0.03899 1.83273 A15 1.89722 0.00253 0.00000 0.02908 0.02742 1.92465 A16 1.94285 0.00922 0.00000 0.02127 0.02196 1.96481 A17 2.16688 -0.00225 0.00000 -0.01436 -0.01476 2.15212 A18 2.17319 -0.00700 0.00000 -0.00736 -0.00783 2.16536 A19 2.05999 -0.00404 0.00000 -0.04988 -0.05038 2.00961 A20 1.69684 0.00299 0.00000 0.03913 0.03896 1.73580 A21 1.75135 -0.01055 0.00000 -0.03086 -0.03086 1.72048 A22 1.99043 0.00432 0.00000 0.02334 0.02410 2.01453 A23 2.03041 0.00761 0.00000 0.01978 0.01812 2.04853 A24 1.89340 -0.00273 0.00000 -0.00426 -0.00404 1.88936 A25 1.79267 -0.00053 0.00000 -0.04004 -0.04013 1.75254 A26 1.77521 -0.00943 0.00000 -0.04392 -0.04294 1.73226 A27 2.10175 -0.00167 0.00000 0.01054 0.01060 2.11235 A28 2.09835 0.00399 0.00000 0.03079 0.02898 2.12733 A29 1.79196 0.00226 0.00000 0.01489 0.01467 1.80663 A30 1.92037 0.00526 0.00000 0.02744 0.02636 1.94673 A31 1.82646 0.00109 0.00000 0.01433 0.01450 1.84096 A32 1.96071 -0.00372 0.00000 -0.01077 -0.01075 1.94996 A33 1.96196 0.00061 0.00000 -0.00260 -0.00289 1.95907 A34 1.91908 -0.00017 0.00000 -0.00694 -0.00695 1.91213 A35 1.93867 0.00006 0.00000 -0.00192 -0.00194 1.93673 A36 1.85843 0.00202 0.00000 0.00728 0.00742 1.86585 A37 1.85295 0.00382 0.00000 0.01741 0.01728 1.87022 A38 2.01923 -0.00049 0.00000 -0.01142 -0.01152 2.00772 A39 1.83634 -0.00042 0.00000 0.00329 0.00345 1.83979 A40 1.91779 -0.00023 0.00000 0.00291 0.00330 1.92110 A41 1.93521 -0.00288 0.00000 -0.01116 -0.01150 1.92371 A42 1.90072 0.00005 0.00000 -0.00145 -0.00149 1.89922 A43 2.25030 0.02068 0.00000 0.03183 0.03189 2.28219 A44 1.91815 -0.00439 0.00000 -0.00797 -0.00807 1.91008 A45 2.11412 -0.01632 0.00000 -0.02381 -0.02377 2.09036 A46 2.22723 0.02295 0.00000 0.04136 0.04123 2.26846 A47 1.93777 -0.00696 0.00000 -0.01355 -0.01343 1.92435 A48 2.11814 -0.01597 0.00000 -0.02767 -0.02779 2.09035 A49 1.82405 0.01201 0.00000 0.01242 0.01231 1.83636 D1 -1.02244 0.00144 0.00000 -0.03541 -0.03569 -1.05813 D2 -3.12041 0.00508 0.00000 -0.01274 -0.01260 -3.13301 D3 0.90407 -0.01577 0.00000 -0.05345 -0.05350 0.85057 D4 2.11716 0.00075 0.00000 -0.04500 -0.04499 2.07218 D5 0.01919 0.00438 0.00000 -0.02233 -0.02190 -0.00271 D6 -2.23951 -0.01647 0.00000 -0.06304 -0.06280 -2.30231 D7 0.17076 -0.00105 0.00000 -0.00918 -0.00852 0.16224 D8 -2.99478 -0.00286 0.00000 -0.02908 -0.02831 -3.02309 D9 -2.96885 -0.00035 0.00000 0.00034 0.00064 -2.96821 D10 0.14879 -0.00216 0.00000 -0.01956 -0.01915 0.12964 D11 2.48381 0.00744 0.00000 0.02796 0.02637 2.51018 D12 0.35121 0.00196 0.00000 -0.00436 -0.00492 0.34629 D13 -1.57501 0.00621 0.00000 -0.00314 -0.00304 -1.57805 D14 -1.68497 0.00514 0.00000 0.03063 0.02945 -1.65552 D15 2.46561 -0.00034 0.00000 -0.00169 -0.00184 2.46377 D16 0.53940 0.00391 0.00000 -0.00047 0.00004 0.53943 D17 0.49492 0.00452 0.00000 0.00331 0.00269 0.49760 D18 -1.63769 -0.00096 0.00000 -0.02901 -0.02860 -1.66629 D19 2.71928 0.00329 0.00000 -0.02779 -0.02672 2.69256 D20 -1.12781 0.01006 0.00000 0.03394 0.03464 -1.09317 D21 3.02315 0.00781 0.00000 0.02450 0.02494 3.04810 D22 0.92480 0.00833 0.00000 0.03077 0.03118 0.95598 D23 0.87145 0.00174 0.00000 0.02901 0.02915 0.90061 D24 -1.26077 -0.00051 0.00000 0.01957 0.01946 -1.24131 D25 2.92406 0.00002 0.00000 0.02583 0.02570 2.94976 D26 2.95939 -0.00779 0.00000 -0.02040 -0.01999 2.93940 D27 0.82717 -0.01004 0.00000 -0.02984 -0.02968 0.79749 D28 -1.27118 -0.00951 0.00000 -0.02357 -0.02344 -1.29463 D29 1.10761 0.00114 0.00000 -0.01349 -0.01327 1.09435 D30 -2.00992 0.00287 0.00000 0.00661 0.00681 -2.00311 D31 -3.12464 -0.00806 0.00000 -0.04905 -0.04934 3.10920 D32 0.04100 -0.00632 0.00000 -0.02895 -0.02926 0.01174 D33 -0.93008 0.01041 0.00000 0.05389 0.05518 -0.87490 D34 2.23557 0.01215 0.00000 0.07399 0.07526 2.31083 D35 -1.63363 0.00173 0.00000 0.01541 0.01527 -1.61836 D36 2.46761 0.00151 0.00000 0.01634 0.01491 2.48252 D37 0.34132 0.00336 0.00000 0.01000 0.00934 0.35067 D38 2.50335 0.00171 0.00000 0.01922 0.01971 2.52306 D39 0.32140 0.00149 0.00000 0.02015 0.01935 0.34075 D40 -1.80488 0.00335 0.00000 0.01381 0.01378 -1.79110 D41 0.47116 0.00331 0.00000 0.00803 0.00956 0.48071 D42 -1.71079 0.00309 0.00000 0.00896 0.00919 -1.70160 D43 2.44611 0.00494 0.00000 0.00262 0.00362 2.44974 D44 2.72504 -0.01402 0.00000 -0.06216 -0.06275 2.66229 D45 -1.47664 -0.01552 0.00000 -0.06737 -0.06795 -1.54460 D46 0.61920 -0.01512 0.00000 -0.06749 -0.06804 0.55116 D47 0.70714 -0.00033 0.00000 0.02136 0.02151 0.72865 D48 2.78864 -0.00182 0.00000 0.01614 0.01630 2.80494 D49 -1.39871 -0.00143 0.00000 0.01602 0.01622 -1.38249 D50 -1.30419 0.00570 0.00000 0.03426 0.03482 -1.26937 D51 0.77731 0.00420 0.00000 0.02905 0.02962 0.80693 D52 2.87315 0.00460 0.00000 0.02893 0.02954 2.90269 D53 0.57013 0.00916 0.00000 0.01903 0.01898 0.58911 D54 2.52238 -0.00112 0.00000 -0.05002 -0.05060 2.47178 D55 -1.62279 0.01027 0.00000 0.01830 0.01846 -1.60433 D56 -1.61353 0.01005 0.00000 0.04267 0.04220 -1.57133 D57 0.33872 -0.00023 0.00000 -0.02638 -0.02738 0.31134 D58 2.47674 0.01116 0.00000 0.04194 0.04168 2.51842 D59 2.37631 -0.00164 0.00000 -0.00041 -0.00062 2.37569 D60 -1.95463 -0.01192 0.00000 -0.06946 -0.07020 -2.02483 D61 0.18339 -0.00054 0.00000 -0.00114 -0.00114 0.18225 D62 -1.33726 -0.00008 0.00000 0.02880 0.02892 -1.30834 D63 1.76644 -0.00137 0.00000 0.02990 0.02986 1.79630 D64 0.90655 -0.00869 0.00000 -0.04667 -0.04738 0.85917 D65 -2.27293 -0.00998 0.00000 -0.04557 -0.04644 -2.31937 D66 -3.10509 0.00135 0.00000 -0.00091 -0.00064 -3.10573 D67 -0.00139 0.00006 0.00000 0.00019 0.00030 -0.00109 D68 0.85550 -0.00072 0.00000 0.02188 0.02198 0.87748 D69 -2.29517 0.00147 0.00000 0.03907 0.03924 -2.25593 D70 2.83083 -0.00056 0.00000 -0.01245 -0.01269 2.81814 D71 -0.31983 0.00163 0.00000 0.00474 0.00457 -0.31527 D72 -1.19850 0.00886 0.00000 0.05079 0.05054 -1.14795 D73 1.93402 0.01104 0.00000 0.06798 0.06780 2.00183 D74 0.40259 -0.00279 0.00000 0.00755 0.00753 0.41011 D75 2.59807 -0.00104 0.00000 0.00670 0.00683 2.60491 D76 -1.58302 -0.00298 0.00000 -0.00038 -0.00024 -1.58325 D77 -1.63735 -0.00459 0.00000 -0.00754 -0.00758 -1.64493 D78 0.55813 -0.00284 0.00000 -0.00839 -0.00827 0.54986 D79 2.66023 -0.00479 0.00000 -0.01547 -0.01535 2.64489 D80 2.55669 -0.00566 0.00000 -0.00253 -0.00262 2.55407 D81 -1.53101 -0.00391 0.00000 -0.00337 -0.00331 -1.53432 D82 0.57109 -0.00585 0.00000 -0.01046 -0.01038 0.56071 D83 -0.19596 -0.00104 0.00000 0.00145 0.00127 -0.19469 D84 2.91121 -0.00130 0.00000 0.00383 0.00346 2.91466 D85 0.32007 -0.00002 0.00000 -0.00487 -0.00460 0.31547 D86 -2.82994 0.00224 0.00000 0.01149 0.01105 -2.81889 Item Value Threshold Converged? Maximum Force 0.042255 0.000450 NO RMS Force 0.011337 0.000300 NO Maximum Displacement 0.187515 0.001800 NO RMS Displacement 0.044823 0.001200 NO Predicted change in Energy=-2.878237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288638 0.423544 -0.018651 2 6 0 0.062675 -0.005156 0.142336 3 6 0 -0.429648 2.562877 0.343313 4 6 0 -1.589656 1.760984 0.191996 5 1 0 -2.072837 -0.272715 -0.310522 6 1 0 -2.603303 2.150671 0.195878 7 6 0 1.449194 1.210563 -1.451555 8 1 0 2.438520 1.475751 -1.093613 9 6 0 0.586249 2.304468 -1.724500 10 1 0 0.963934 3.312229 -1.860405 11 1 0 -0.587140 3.632903 0.481451 12 1 0 0.176884 -1.070621 -0.057337 13 6 0 0.590484 2.044050 1.352275 14 1 0 1.562949 2.428465 1.010694 15 1 0 0.384307 2.413991 2.365792 16 6 0 0.602677 0.504100 1.430869 17 1 0 1.607702 0.148390 1.685539 18 1 0 -0.103067 0.156678 2.201726 19 6 0 1.366495 0.254115 -2.593179 20 6 0 -0.205213 1.838868 -2.931729 21 8 0 1.909555 -0.834782 -2.769024 22 8 0 -1.270485 2.251965 -3.384715 23 8 0 0.456429 0.754290 -3.564658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426796 0.000000 3 C 2.333587 2.622511 0.000000 4 C 1.386986 2.419073 1.418291 0.000000 5 H 1.088546 2.199336 3.341878 2.149865 0.000000 6 H 2.181132 3.428979 2.217302 1.085980 2.531924 7 C 3.188783 2.437395 2.929223 3.498404 3.988329 8 H 4.019252 3.060277 3.387179 4.237965 4.901296 9 C 3.156422 3.015554 2.318334 2.950067 3.963829 10 H 4.100078 3.978477 2.712927 3.624849 4.947316 11 H 3.322979 3.711162 1.090340 2.143106 4.253042 12 H 2.093270 1.090013 3.705496 3.346762 2.400417 13 C 2.834886 2.437577 1.525731 2.485837 3.901996 14 H 3.634667 2.987872 2.105684 3.324863 4.718148 15 H 3.527916 3.301435 2.185203 3.008045 4.518694 16 C 2.384255 1.487031 2.546966 2.814407 3.285462 17 H 3.371759 2.189101 3.432509 3.879978 4.208083 18 H 2.531180 2.072378 3.057801 2.970313 3.221144 19 C 3.702247 3.041416 4.144815 4.332053 4.161379 20 C 3.415110 3.594727 3.361615 3.417660 3.849354 21 O 4.401860 3.546161 5.167455 5.267837 4.713766 22 O 3.830645 4.394542 3.834301 3.624333 4.058132 23 O 3.965958 3.804419 4.396403 4.394582 4.247509 6 7 8 9 10 6 H 0.000000 7 C 4.474435 0.000000 8 H 5.247693 1.084995 0.000000 9 C 3.726225 1.419788 2.125016 0.000000 10 H 4.278166 2.195366 2.476897 1.084757 0.000000 11 H 2.518626 3.708220 4.035931 2.829806 2.827181 12 H 4.262661 2.960814 3.559898 3.786586 4.804151 13 C 3.398367 3.048531 3.117782 3.087779 3.474054 14 H 4.254263 2.749344 2.470302 2.906992 3.063179 15 H 3.701848 4.141782 4.131290 4.096738 4.359304 16 C 3.809818 3.086106 3.269164 3.632898 4.341495 17 H 4.894976 3.315826 3.189958 4.161779 4.795627 18 H 3.774999 4.106903 4.365647 4.528069 5.253275 19 C 5.209133 1.491622 2.211409 2.359519 3.170342 20 C 3.953477 2.307107 3.240347 1.516772 2.164586 21 O 6.170045 2.476104 2.902648 3.563293 4.349423 22 O 3.821951 3.495465 4.428134 2.491292 2.905222 23 O 5.045144 2.378859 3.248885 2.409582 3.115299 11 12 13 14 15 11 H 0.000000 12 H 4.795535 0.000000 13 C 2.160922 3.443725 0.000000 14 H 2.520644 3.912220 1.100064 0.000000 15 H 2.445444 4.249363 1.098445 1.796022 0.000000 16 C 3.479434 2.208121 1.542003 2.191312 2.137627 17 H 4.290570 2.563365 2.177000 2.378269 2.663153 18 H 3.908683 2.586117 2.182831 3.058624 2.315148 19 C 4.968525 3.098483 4.401439 4.213584 5.497376 20 C 3.874819 4.107706 4.362101 4.360816 5.361159 21 O 6.062943 3.226610 5.197376 5.005515 6.264761 22 O 4.161873 4.919949 5.093673 5.232506 5.986060 23 O 5.074096 3.963553 5.085045 4.996108 6.158737 16 17 18 19 20 16 C 0.000000 17 H 1.096112 0.000000 18 H 1.101361 1.786966 0.000000 19 C 4.103520 4.286816 5.015996 0.000000 20 C 4.633201 5.240567 5.403013 2.257504 0.000000 21 O 4.597786 4.571747 5.453622 1.229444 3.412788 22 O 5.454688 6.198102 6.079590 3.401706 1.229085 23 O 5.003926 5.408985 5.824205 1.422030 1.419394 21 22 23 21 O 0.000000 22 O 4.474342 0.000000 23 O 2.295595 2.292955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240368 0.272851 1.517178 2 6 0 1.086940 -0.995885 0.882737 3 6 0 1.722299 1.050181 -0.629711 4 6 0 1.682708 1.345302 0.756970 5 1 0 1.008243 0.410598 2.571728 6 1 0 1.928313 2.314968 1.179792 7 6 0 -0.557840 -0.768442 -0.901602 8 1 0 -0.358088 -1.357614 -1.790527 9 6 0 -0.514283 0.639308 -1.080881 10 1 0 -0.580398 1.094142 -2.063456 11 1 0 2.031083 1.857165 -1.294745 12 1 0 0.726968 -1.755615 1.576537 13 6 0 2.443554 -0.243072 -0.997329 14 1 0 1.981922 -0.579683 -1.937398 15 1 0 3.518353 -0.078890 -1.153637 16 6 0 2.309083 -1.318576 0.099476 17 1 0 2.321280 -2.318091 -0.350282 18 1 0 3.143706 -1.240238 0.813803 19 6 0 -1.782904 -1.102014 -0.118733 20 6 0 -1.604504 1.148101 -0.157222 21 8 0 -2.202835 -2.181446 0.293598 22 8 0 -1.790666 2.273867 0.299554 23 8 0 -2.490738 0.093420 0.184709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415591 0.7258131 0.5772503 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 456.3507596445 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) = 0.377360797888E-01 A.U. after 16 cycles Convg = 0.4358D-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 0.017925060 -0.010014884 -0.008835710 2 6 -0.040188560 -0.009889247 0.009915483 3 6 -0.021422247 -0.005169699 0.033436332 4 6 0.035734520 0.008516815 -0.005662765 5 1 -0.002520370 -0.005741386 -0.008525341 6 1 -0.005030019 0.004984646 -0.008495762 7 6 -0.016848811 0.019606857 -0.012408682 8 1 0.005660101 -0.014441283 0.020884232 9 6 0.007646827 -0.033602126 -0.009087908 10 1 -0.007413736 0.014020824 0.019317321 11 1 0.004068899 0.011909477 -0.013775886 12 1 0.017636509 -0.005897820 -0.011909523 13 6 -0.004666254 -0.015542750 -0.032683880 14 1 0.015751281 0.002204223 -0.000038768 15 1 -0.006302845 0.010783880 0.009463625 16 6 0.012641001 0.033632108 -0.025809210 17 1 0.012861118 -0.005731777 0.000148314 18 1 -0.006199435 -0.004015352 0.015253642 19 6 -0.001473837 -0.019725608 0.013197564 20 6 -0.023880984 0.014854261 0.003602278 21 8 -0.012492663 0.021148949 -0.008334007 22 8 0.022567376 -0.013678634 -0.002122844 23 8 -0.004052931 0.001788529 0.022471495 ------------------------------------------------------------------- Cartesian Forces: Max 0.040188560 RMS 0.015834509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028505060 RMS 0.008206098 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08713 -0.00869 0.00174 0.00308 0.00611 Eigenvalues --- 0.00771 0.01002 0.01341 0.01439 0.01701 Eigenvalues --- 0.01912 0.02073 0.02217 0.02555 0.02808 Eigenvalues --- 0.02814 0.03068 0.03351 0.03467 0.03649 Eigenvalues --- 0.03758 0.03893 0.04004 0.04232 0.04444 Eigenvalues --- 0.04602 0.06085 0.06312 0.06651 0.07068 Eigenvalues --- 0.07957 0.09113 0.09676 0.09932 0.10379 Eigenvalues --- 0.11500 0.13569 0.14964 0.15714 0.18566 Eigenvalues --- 0.20275 0.21371 0.26202 0.27913 0.30028 Eigenvalues --- 0.31373 0.33540 0.35282 0.39129 0.39853 Eigenvalues --- 0.39888 0.40128 0.40289 0.40541 0.40660 Eigenvalues --- 0.41723 0.42668 0.44250 0.47920 0.49334 Eigenvalues --- 0.67805 0.94496 0.95517 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 R13 1 0.62855 0.53329 -0.14938 -0.13043 -0.13021 D34 D73 D64 R7 D3 1 0.11809 0.11787 -0.10138 -0.10115 -0.10020 RFO step: Lambda0=1.071948321D-05 Lambda=-6.45717874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.04673103 RMS(Int)= 0.00324527 Iteration 2 RMS(Cart)= 0.00520289 RMS(Int)= 0.00050259 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00050257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69625 -0.01617 0.00000 0.00714 0.00676 2.70301 R2 2.62102 0.01740 0.00000 0.01729 0.01756 2.63858 R3 2.05705 0.00777 0.00000 0.00500 0.00500 2.06206 R4 4.60601 -0.02851 0.00000 -0.24092 -0.24109 4.36492 R5 2.05983 0.00979 0.00000 0.00715 0.00715 2.06697 R6 2.81008 0.00612 0.00000 0.00383 0.00362 2.81371 R7 2.68018 -0.01732 0.00000 -0.03095 -0.03034 2.64984 R8 4.38102 -0.02750 0.00000 0.06357 0.06355 4.44457 R9 2.06044 0.00935 0.00000 0.00630 0.00630 2.06674 R10 2.88321 -0.01256 0.00000 -0.01981 -0.01966 2.86355 R11 2.05220 0.00645 0.00000 0.00658 0.00658 2.05878 R12 2.05034 0.00852 0.00000 0.00591 0.00591 2.05626 R13 2.68301 -0.00859 0.00000 -0.01495 -0.01481 2.66820 R14 2.81876 -0.00855 0.00000 0.00309 0.00298 2.82174 R15 2.04989 0.00802 0.00000 0.00339 0.00339 2.05329 R16 2.86628 -0.00744 0.00000 -0.01363 -0.01352 2.85276 R17 2.07882 0.01471 0.00000 0.01285 0.01285 2.09167 R18 2.07576 0.01355 0.00000 0.01261 0.01261 2.08837 R19 2.91396 -0.00226 0.00000 -0.00952 -0.00967 2.90430 R20 2.07135 0.01369 0.00000 0.01124 0.01124 2.08259 R21 2.08127 0.01592 0.00000 0.01250 0.01250 2.09377 R22 2.32331 -0.02306 0.00000 -0.00762 -0.00762 2.31569 R23 2.68725 -0.01334 0.00000 -0.01207 -0.01223 2.67501 R24 2.32263 -0.02337 0.00000 -0.00799 -0.00799 2.31464 R25 2.68227 -0.01578 0.00000 -0.00190 -0.00185 2.68042 A1 2.06933 -0.00618 0.00000 -0.00760 -0.00820 2.06114 A2 2.11808 0.00016 0.00000 0.00217 0.00241 2.12048 A3 2.09572 0.00600 0.00000 0.00526 0.00548 2.10120 A4 1.89137 -0.00536 0.00000 -0.00418 -0.00418 1.88719 A5 1.95224 0.00233 0.00000 0.01395 0.01409 1.96633 A6 1.91644 0.01004 0.00000 0.01670 0.01589 1.93233 A7 1.88405 -0.00133 0.00000 -0.02313 -0.02320 1.86085 A8 1.76120 -0.01483 0.00000 -0.01397 -0.01349 1.74771 A9 2.04366 0.00604 0.00000 0.00523 0.00469 2.04834 A10 1.77238 -0.00979 0.00000 -0.05318 -0.05262 1.71976 A11 2.03783 0.00411 0.00000 0.02385 0.02219 2.06002 A12 2.00992 0.00911 0.00000 0.03313 0.03101 2.04093 A13 1.86052 -0.00276 0.00000 -0.00074 -0.00019 1.86032 A14 1.83273 -0.00739 0.00000 -0.04240 -0.04189 1.79084 A15 1.92465 0.00268 0.00000 0.01963 0.01816 1.94281 A16 1.96481 0.00765 0.00000 0.01849 0.01890 1.98370 A17 2.15212 -0.00223 0.00000 -0.01140 -0.01165 2.14047 A18 2.16536 -0.00549 0.00000 -0.00775 -0.00803 2.15733 A19 2.00961 -0.00550 0.00000 -0.06206 -0.06266 1.94695 A20 1.73580 0.00381 0.00000 0.05098 0.05119 1.78699 A21 1.72048 -0.00979 0.00000 -0.02797 -0.02821 1.69227 A22 2.01453 0.00387 0.00000 0.02266 0.02349 2.03802 A23 2.04853 0.00641 0.00000 0.01700 0.01511 2.06364 A24 1.88936 -0.00122 0.00000 -0.00384 -0.00355 1.88581 A25 1.75254 0.00041 0.00000 -0.02981 -0.02954 1.72300 A26 1.73226 -0.00909 0.00000 -0.04369 -0.04294 1.68932 A27 2.11235 -0.00277 0.00000 0.00571 0.00567 2.11802 A28 2.12733 0.00284 0.00000 0.02657 0.02503 2.15236 A29 1.80663 0.00259 0.00000 0.01200 0.01163 1.81826 A30 1.94673 0.00507 0.00000 0.02509 0.02417 1.97090 A31 1.84096 0.00174 0.00000 0.01289 0.01270 1.85366 A32 1.94996 -0.00381 0.00000 -0.01393 -0.01385 1.93611 A33 1.95907 0.00132 0.00000 0.00186 0.00209 1.96116 A34 1.91213 -0.00043 0.00000 -0.00699 -0.00691 1.90522 A35 1.93673 -0.00103 0.00000 -0.00549 -0.00553 1.93120 A36 1.86585 0.00206 0.00000 0.01081 0.01069 1.87654 A37 1.87022 0.00363 0.00000 0.01399 0.01387 1.88409 A38 2.00772 -0.00115 0.00000 -0.01123 -0.01108 1.99664 A39 1.83979 -0.00015 0.00000 0.00418 0.00409 1.84387 A40 1.92110 0.00025 0.00000 0.00218 0.00224 1.92334 A41 1.92371 -0.00266 0.00000 -0.00748 -0.00749 1.91622 A42 1.89922 -0.00008 0.00000 -0.00179 -0.00181 1.89741 A43 2.28219 0.01498 0.00000 0.01927 0.01933 2.30152 A44 1.91008 -0.00366 0.00000 -0.00559 -0.00571 1.90437 A45 2.09036 -0.01133 0.00000 -0.01359 -0.01354 2.07682 A46 2.26846 0.01671 0.00000 0.02953 0.02941 2.29787 A47 1.92435 -0.00575 0.00000 -0.01053 -0.01035 1.91400 A48 2.09035 -0.01097 0.00000 -0.01908 -0.01919 2.07116 A49 1.83636 0.00837 0.00000 0.01007 0.01002 1.84638 D1 -1.05813 0.00114 0.00000 -0.02103 -0.02111 -1.07924 D2 -3.13301 0.00481 0.00000 0.00181 0.00181 -3.13120 D3 0.85057 -0.01403 0.00000 -0.03141 -0.03139 0.81918 D4 2.07218 -0.00032 0.00000 -0.03881 -0.03875 2.03343 D5 -0.00271 0.00336 0.00000 -0.01597 -0.01583 -0.01854 D6 -2.30231 -0.01548 0.00000 -0.04919 -0.04903 -2.35134 D7 0.16224 -0.00095 0.00000 -0.01794 -0.01759 0.14465 D8 -3.02309 -0.00278 0.00000 -0.03436 -0.03412 -3.05721 D9 -2.96821 0.00052 0.00000 -0.00038 -0.00014 -2.96835 D10 0.12964 -0.00131 0.00000 -0.01680 -0.01666 0.11298 D11 2.51018 0.00615 0.00000 0.03196 0.03037 2.54056 D12 0.34629 0.00168 0.00000 0.00185 0.00160 0.34789 D13 -1.57805 0.00438 0.00000 0.00103 0.00143 -1.57661 D14 -1.65552 0.00506 0.00000 0.03277 0.03149 -1.62403 D15 2.46377 0.00059 0.00000 0.00266 0.00272 2.46649 D16 0.53943 0.00329 0.00000 0.00184 0.00255 0.54199 D17 0.49760 0.00373 0.00000 0.02127 0.02032 0.51792 D18 -1.66629 -0.00074 0.00000 -0.00885 -0.00845 -1.67474 D19 2.69256 0.00196 0.00000 -0.00967 -0.00862 2.68394 D20 -1.09317 0.01091 0.00000 0.02788 0.02798 -1.06520 D21 3.04810 0.00862 0.00000 0.02202 0.02212 3.07021 D22 0.95598 0.00950 0.00000 0.02793 0.02801 0.98399 D23 0.90061 0.00148 0.00000 0.02267 0.02255 0.92316 D24 -1.24131 -0.00082 0.00000 0.01681 0.01669 -1.22462 D25 2.94976 0.00006 0.00000 0.02272 0.02258 2.97235 D26 2.93940 -0.00722 0.00000 -0.01242 -0.01239 2.92702 D27 0.79749 -0.00952 0.00000 -0.01828 -0.01825 0.77924 D28 -1.29463 -0.00864 0.00000 -0.01237 -0.01236 -1.30698 D29 1.09435 0.00090 0.00000 -0.01607 -0.01625 1.07810 D30 -2.00311 0.00265 0.00000 0.00060 0.00055 -2.00256 D31 3.10920 -0.00694 0.00000 -0.04072 -0.04118 3.06802 D32 0.01174 -0.00520 0.00000 -0.02405 -0.02438 -0.01264 D33 -0.87490 0.01164 0.00000 0.05181 0.05242 -0.82247 D34 2.31083 0.01339 0.00000 0.06848 0.06922 2.38005 D35 -1.61836 -0.00026 0.00000 0.02366 0.02331 -1.59505 D36 2.48252 -0.00036 0.00000 0.01983 0.01860 2.50112 D37 0.35067 0.00202 0.00000 0.01950 0.01881 0.36948 D38 2.52306 0.00104 0.00000 0.02284 0.02319 2.54625 D39 0.34075 0.00095 0.00000 0.01902 0.01848 0.35923 D40 -1.79110 0.00332 0.00000 0.01868 0.01869 -1.77241 D41 0.48071 0.00272 0.00000 0.02083 0.02205 0.50276 D42 -1.70160 0.00263 0.00000 0.01701 0.01735 -1.68425 D43 2.44974 0.00500 0.00000 0.01667 0.01756 2.46730 D44 2.66229 -0.01194 0.00000 -0.04588 -0.04638 2.61591 D45 -1.54460 -0.01345 0.00000 -0.05392 -0.05449 -1.59909 D46 0.55116 -0.01255 0.00000 -0.04853 -0.04906 0.50210 D47 0.72865 0.00001 0.00000 0.02808 0.02826 0.75691 D48 2.80494 -0.00149 0.00000 0.02003 0.02015 2.82509 D49 -1.38249 -0.00059 0.00000 0.02543 0.02558 -1.35691 D50 -1.26937 0.00588 0.00000 0.04224 0.04254 -1.22683 D51 0.80693 0.00438 0.00000 0.03420 0.03443 0.84135 D52 2.90269 0.00527 0.00000 0.03959 0.03986 2.94254 D53 0.58911 0.00674 0.00000 0.01113 0.01122 0.60033 D54 2.47178 -0.00313 0.00000 -0.05391 -0.05416 2.41762 D55 -1.60433 0.00859 0.00000 0.01280 0.01305 -1.59128 D56 -1.57133 0.00885 0.00000 0.04042 0.03984 -1.53149 D57 0.31134 -0.00103 0.00000 -0.02462 -0.02554 0.28580 D58 2.51842 0.01070 0.00000 0.04209 0.04167 2.56009 D59 2.37569 -0.00271 0.00000 -0.00095 -0.00110 2.37458 D60 -2.02483 -0.01259 0.00000 -0.06600 -0.06648 -2.09131 D61 0.18225 -0.00086 0.00000 0.00072 0.00073 0.18298 D62 -1.30834 0.00115 0.00000 0.03755 0.03787 -1.27048 D63 1.79630 0.00060 0.00000 0.04006 0.04023 1.83653 D64 0.85917 -0.00941 0.00000 -0.05108 -0.05177 0.80740 D65 -2.31937 -0.00996 0.00000 -0.04857 -0.04940 -2.36878 D66 -3.10573 0.00098 0.00000 -0.00608 -0.00590 -3.11163 D67 -0.00109 0.00043 0.00000 -0.00357 -0.00354 -0.00462 D68 0.87748 -0.00131 0.00000 0.01976 0.01971 0.89718 D69 -2.25593 0.00072 0.00000 0.03116 0.03106 -2.22487 D70 2.81814 -0.00024 0.00000 -0.00632 -0.00638 2.81176 D71 -0.31527 0.00179 0.00000 0.00508 0.00497 -0.31029 D72 -1.14795 0.00887 0.00000 0.05415 0.05405 -1.09390 D73 2.00183 0.01090 0.00000 0.06555 0.06540 2.06723 D74 0.41011 -0.00157 0.00000 0.01161 0.01128 0.42139 D75 2.60491 -0.00039 0.00000 0.00845 0.00831 2.61322 D76 -1.58325 -0.00202 0.00000 0.00287 0.00275 -1.58051 D77 -1.64493 -0.00393 0.00000 -0.00219 -0.00240 -1.64733 D78 0.54986 -0.00275 0.00000 -0.00535 -0.00537 0.54449 D79 2.64489 -0.00438 0.00000 -0.01094 -0.01093 2.63395 D80 2.55407 -0.00408 0.00000 0.00277 0.00259 2.55667 D81 -1.53432 -0.00291 0.00000 -0.00039 -0.00038 -1.53469 D82 0.56071 -0.00454 0.00000 -0.00598 -0.00594 0.55477 D83 -0.19469 -0.00073 0.00000 0.00575 0.00569 -0.18900 D84 2.91466 -0.00058 0.00000 0.00872 0.00849 2.92315 D85 0.31547 -0.00060 0.00000 -0.00731 -0.00714 0.30833 D86 -2.81889 0.00105 0.00000 0.00250 0.00226 -2.81663 Item Value Threshold Converged? Maximum Force 0.028505 0.000450 NO RMS Force 0.008206 0.000300 NO Maximum Displacement 0.207704 0.001800 NO RMS Displacement 0.051222 0.001200 NO Predicted change in Energy=-2.350383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265586 0.428049 -0.070882 2 6 0 0.092576 0.012705 0.098980 3 6 0 -0.455907 2.578176 0.385773 4 6 0 -1.579474 1.766338 0.174159 5 1 0 -2.036264 -0.266850 -0.408334 6 1 0 -2.600241 2.145768 0.142632 7 6 0 1.397618 1.193264 -1.397144 8 1 0 2.379714 1.413638 -0.983701 9 6 0 0.576275 2.298585 -1.709020 10 1 0 0.952133 3.313668 -1.803557 11 1 0 -0.614999 3.652524 0.514567 12 1 0 0.240310 -1.047505 -0.125782 13 6 0 0.595858 2.058242 1.344768 14 1 0 1.562526 2.468874 0.995373 15 1 0 0.401847 2.412491 2.373434 16 6 0 0.642281 0.522592 1.385375 17 1 0 1.664517 0.178651 1.611814 18 1 0 -0.041542 0.147264 2.172223 19 6 0 1.308200 0.217844 -2.524179 20 6 0 -0.208194 1.847108 -2.917209 21 8 0 1.813947 -0.885502 -2.692952 22 8 0 -1.248783 2.260865 -3.413441 23 8 0 0.431257 0.728840 -3.510916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430374 0.000000 3 C 2.342469 2.639076 0.000000 4 C 1.396277 2.424177 1.402236 0.000000 5 H 1.091193 2.206236 3.349971 2.163749 0.000000 6 H 2.185737 3.435568 2.200969 1.089461 2.538180 7 C 3.072000 2.309814 2.921015 3.414745 3.860210 8 H 3.884950 2.892371 3.357432 4.140074 4.759826 9 C 3.094326 2.954332 2.351963 2.911513 3.885692 10 H 4.030786 3.905745 2.704938 3.565757 4.867984 11 H 3.341146 3.731174 1.093674 2.145644 4.270040 12 H 2.109028 1.093796 3.727193 3.364416 2.423230 13 C 2.850714 2.447346 1.515325 2.487489 3.925237 14 H 3.646928 2.999506 2.111310 3.322667 4.733484 15 H 3.562727 3.320807 2.171172 3.029845 4.567438 16 C 2.401995 1.488950 2.535871 2.819600 3.318917 17 H 3.388092 2.187967 3.428862 3.887298 4.239723 18 H 2.570728 2.081929 3.045066 2.996480 3.287808 19 C 3.561914 2.898411 4.141384 4.244706 3.987125 20 C 3.351624 3.543007 3.391978 3.382823 3.755677 21 O 4.252551 3.400702 5.160217 5.173769 4.519549 22 O 3.812112 4.380705 3.894017 3.636591 4.005014 23 O 3.847543 3.695796 4.403554 4.324260 4.087306 6 7 8 9 10 6 H 0.000000 7 C 4.388741 0.000000 8 H 5.157964 1.088124 0.000000 9 C 3.679976 1.411951 2.135794 0.000000 10 H 4.215566 2.204482 2.514014 1.086554 0.000000 11 H 2.519888 3.708534 4.028117 2.862975 2.818586 12 H 4.282262 2.824318 3.371987 3.716966 4.726674 13 C 3.415822 2.984810 3.003236 3.063295 3.408076 14 H 4.261478 2.716342 2.387060 2.883650 2.986682 15 H 3.749687 4.085992 4.022440 4.087767 4.308387 16 C 3.833152 2.960194 3.070042 3.568444 4.249165 17 H 4.920996 3.186613 2.961992 4.087338 4.690478 18 H 3.828864 3.988192 4.174450 4.480393 5.178834 19 C 5.109274 1.493201 2.225116 2.351528 3.198469 20 C 3.895345 2.305805 3.259389 1.509617 2.176551 21 O 6.059223 2.484696 2.920218 3.555047 4.377987 22 O 3.805961 3.494090 4.448306 2.497461 2.923038 23 O 4.954400 2.370142 3.263779 2.394151 3.141293 11 12 13 14 15 11 H 0.000000 12 H 4.819946 0.000000 13 C 2.167290 3.454649 0.000000 14 H 2.524642 3.920481 1.106862 0.000000 15 H 2.455005 4.271270 1.105118 1.802611 0.000000 16 C 3.483609 2.215938 1.536888 2.187913 2.146110 17 H 4.297434 2.559505 2.178579 2.373925 2.676647 18 H 3.919633 2.605330 2.177795 3.057430 2.316966 19 C 4.972897 2.914413 4.343185 4.185579 5.442846 20 C 3.898988 4.046233 4.342295 4.339394 5.355625 21 O 6.064786 3.015450 5.143204 4.991872 6.207982 22 O 4.215169 4.896061 5.107281 5.233008 6.019593 23 O 5.084004 3.827662 5.037070 4.961263 6.120550 16 17 18 19 20 16 C 0.000000 17 H 1.102060 0.000000 18 H 1.107977 1.796017 0.000000 19 C 3.977554 4.151498 4.887021 0.000000 20 C 4.581471 5.177146 5.368385 2.260182 0.000000 21 O 4.470825 4.436863 5.308424 1.225412 3.406831 22 O 5.443010 6.170586 6.092978 3.391591 1.224855 23 O 4.905174 5.297736 5.732350 1.415555 1.418417 21 22 23 21 O 0.000000 22 O 4.449612 0.000000 23 O 2.277498 2.275772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131635 0.241097 1.529192 2 6 0 1.017949 -1.008975 0.843360 3 6 0 1.766354 1.099870 -0.555706 4 6 0 1.619626 1.339212 0.818140 5 1 0 0.822856 0.350407 2.570062 6 1 0 1.808864 2.304941 1.285560 7 6 0 -0.476217 -0.740344 -0.897486 8 1 0 -0.197585 -1.342501 -1.759916 9 6 0 -0.484860 0.660273 -1.075821 10 1 0 -0.486815 1.137697 -2.051864 11 1 0 2.076926 1.933188 -1.192298 12 1 0 0.617646 -1.803734 1.479368 13 6 0 2.456365 -0.187761 -0.958324 14 1 0 2.021285 -0.479604 -1.933350 15 1 0 3.543849 -0.032063 -1.078417 16 6 0 2.260742 -1.305083 0.078666 17 1 0 2.266736 -2.289441 -0.416853 18 1 0 3.082580 -1.275870 0.821189 19 6 0 -1.706383 -1.117861 -0.139976 20 6 0 -1.605019 1.139608 -0.184515 21 8 0 -2.115868 -2.198054 0.268851 22 8 0 -1.860989 2.244241 0.278663 23 8 0 -2.452831 0.050910 0.143903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501023 0.7478676 0.5896004 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 458.7031877021 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) = 0.150130598618E-01 A.U. after 16 cycles Convg = 0.5071D-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 0.019658839 -0.003409204 -0.003852862 2 6 -0.038596931 -0.006733188 0.006231112 3 6 -0.012734513 -0.000213251 0.027622101 4 6 0.024286400 -0.004747054 -0.006922969 5 1 -0.000890471 -0.003455440 -0.006915506 6 1 -0.003339047 0.003740842 -0.007784893 7 6 -0.008693745 0.010882003 -0.008253612 8 1 0.002194374 -0.013577125 0.017590673 9 6 0.004115359 -0.020706676 -0.006946794 10 1 -0.007345284 0.010536870 0.017401672 11 1 0.003508357 0.008943703 -0.012189985 12 1 0.015231742 -0.002725421 -0.009601724 13 6 -0.001332894 -0.011131463 -0.026749178 14 1 0.011388301 0.001814963 0.000814618 15 1 -0.004627781 0.008001538 0.006750228 16 6 0.008483928 0.026651080 -0.019863656 17 1 0.009216879 -0.004044882 -0.000696387 18 1 -0.003265773 -0.003393444 0.011679113 19 6 -0.003083355 -0.012818979 0.011437030 20 6 -0.016771821 0.011225108 0.003717128 21 8 -0.006854899 0.013437893 -0.006837973 22 8 0.014829251 -0.008644298 -0.002494769 23 8 -0.005376916 0.000366426 0.015866635 ------------------------------------------------------------------- Cartesian Forces: Max 0.038596931 RMS 0.012121600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025025640 RMS 0.006377176 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 --- -0.08745 -0.00358 0.00171 0.00301 0.00637 Eigenvalues --- 0.00774 0.00997 0.01355 0.01463 0.01735 Eigenvalues --- 0.01908 0.02101 0.02382 0.02576 0.02797 Eigenvalues --- 0.02805 0.03066 0.03346 0.03460 0.03639 Eigenvalues --- 0.03749 0.03904 0.04010 0.04227 0.04479 Eigenvalues --- 0.04587 0.06044 0.06311 0.06646 0.07072 Eigenvalues --- 0.07911 0.09008 0.09685 0.09967 0.10371 Eigenvalues --- 0.11510 0.13522 0.15053 0.15754 0.18550 Eigenvalues --- 0.20272 0.21607 0.26311 0.27870 0.30034 Eigenvalues --- 0.31370 0.33759 0.35349 0.39132 0.39854 Eigenvalues --- 0.39888 0.40128 0.40287 0.40542 0.40661 Eigenvalues --- 0.41792 0.42682 0.44244 0.47961 0.49319 Eigenvalues --- 0.67924 0.94496 0.95550 Eigenvectors required to have negative eigenvalues: R4 R8 D60 R13 D6 1 0.67917 0.50279 -0.13689 -0.12997 -0.12284 D34 D73 D3 R7 D64 1 0.10587 0.10429 -0.09808 -0.09612 -0.09145 RFO step: Lambda0=4.170424709D-04 Lambda=-5.00241051D-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)= 0.04800567 RMS(Int)= 0.00408779 Iteration 2 RMS(Cart)= 0.00661637 RMS(Int)= 0.00043865 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00043861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.01895 0.00000 0.00128 0.00160 2.70462 R2 2.63858 0.00731 0.00000 0.01136 0.01155 2.65013 R3 2.06206 0.00497 0.00000 0.00390 0.00390 2.06596 R4 4.36492 -0.02503 0.00000 0.06584 0.06612 4.43104 R5 2.06697 0.00667 0.00000 0.00336 0.00336 2.07033 R6 2.81371 0.00435 0.00000 -0.00344 -0.00274 2.81097 R7 2.64984 -0.00712 0.00000 -0.00941 -0.00956 2.64028 R8 4.44457 -0.02500 0.00000 -0.25312 -0.25372 4.19085 R9 2.06674 0.00684 0.00000 0.00696 0.00696 2.07371 R10 2.86355 -0.00951 0.00000 -0.00308 -0.00364 2.85991 R11 2.05878 0.00466 0.00000 0.00566 0.00566 2.06444 R12 2.05626 0.00591 0.00000 0.00233 0.00233 2.05859 R13 2.66820 -0.00225 0.00000 -0.00492 -0.00496 2.66324 R14 2.82174 -0.00620 0.00000 -0.01154 -0.01122 2.81052 R15 2.05329 0.00579 0.00000 0.00638 0.00638 2.05967 R16 2.85276 -0.00509 0.00000 0.00080 0.00054 2.85330 R17 2.09167 0.01036 0.00000 0.01031 0.01031 2.10198 R18 2.08837 0.00966 0.00000 0.00998 0.00998 2.09835 R19 2.90430 -0.00189 0.00000 -0.00816 -0.00809 2.89620 R20 2.08259 0.00967 0.00000 0.00982 0.00982 2.09242 R21 2.09377 0.01146 0.00000 0.01195 0.01195 2.10572 R22 2.31569 -0.01399 0.00000 -0.00347 -0.00347 2.31223 R23 2.67501 -0.00799 0.00000 0.00254 0.00268 2.67769 R24 2.31464 -0.01451 0.00000 -0.00367 -0.00367 2.31097 R25 2.68042 -0.01050 0.00000 -0.00774 -0.00801 2.67241 A1 2.06114 -0.00218 0.00000 -0.00716 -0.00686 2.05428 A2 2.12048 -0.00127 0.00000 0.00038 0.00004 2.12053 A3 2.10120 0.00342 0.00000 0.00609 0.00578 2.10697 A4 1.88719 -0.00334 0.00000 -0.03551 -0.03513 1.85206 A5 1.96633 0.00171 0.00000 0.02641 0.02545 1.99178 A6 1.93233 0.00783 0.00000 0.02701 0.02480 1.95714 A7 1.86085 -0.00176 0.00000 0.00835 0.00873 1.86957 A8 1.74771 -0.01174 0.00000 -0.06631 -0.06585 1.68186 A9 2.04834 0.00430 0.00000 0.02123 0.01970 2.06804 A10 1.71976 -0.00845 0.00000 0.00726 0.00761 1.72737 A11 2.06002 0.00419 0.00000 0.00456 0.00454 2.06456 A12 2.04093 0.00541 0.00000 0.01498 0.01435 2.05528 A13 1.86032 -0.00273 0.00000 -0.02722 -0.02719 1.83313 A14 1.79084 -0.00468 0.00000 -0.01367 -0.01388 1.77696 A15 1.94281 0.00174 0.00000 0.00402 0.00388 1.94669 A16 1.98370 0.00510 0.00000 0.01782 0.01776 2.00146 A17 2.14047 -0.00162 0.00000 -0.00957 -0.00960 2.13087 A18 2.15733 -0.00356 0.00000 -0.00905 -0.00904 2.14829 A19 1.94695 -0.00499 0.00000 -0.01305 -0.01281 1.93414 A20 1.78699 0.00255 0.00000 -0.02045 -0.02043 1.76656 A21 1.69227 -0.00754 0.00000 -0.03922 -0.03897 1.65331 A22 2.03802 0.00402 0.00000 0.02620 0.02569 2.06371 A23 2.06364 0.00458 0.00000 0.02376 0.02268 2.08632 A24 1.88581 -0.00110 0.00000 0.00378 0.00275 1.88855 A25 1.72300 -0.00022 0.00000 0.04176 0.04193 1.76493 A26 1.68932 -0.00746 0.00000 -0.03384 -0.03403 1.65529 A27 2.11802 -0.00173 0.00000 -0.04147 -0.04211 2.07591 A28 2.15236 0.00281 0.00000 0.00812 0.00820 2.16057 A29 1.81826 0.00159 0.00000 0.00493 0.00574 1.82400 A30 1.97090 0.00383 0.00000 0.01539 0.01409 1.98499 A31 1.85366 0.00146 0.00000 0.00736 0.00779 1.86146 A32 1.93611 -0.00227 0.00000 -0.00978 -0.00979 1.92632 A33 1.96116 -0.00008 0.00000 0.00397 0.00326 1.96442 A34 1.90522 -0.00074 0.00000 -0.00501 -0.00511 1.90011 A35 1.93120 -0.00003 0.00000 -0.00365 -0.00356 1.92763 A36 1.87654 0.00157 0.00000 0.00653 0.00685 1.88339 A37 1.88409 0.00306 0.00000 0.01598 0.01678 1.90087 A38 1.99664 -0.00088 0.00000 -0.00662 -0.00714 1.98950 A39 1.84387 -0.00025 0.00000 -0.00311 -0.00310 1.84077 A40 1.92334 0.00008 0.00000 0.00020 0.00011 1.92345 A41 1.91622 -0.00193 0.00000 -0.00448 -0.00484 1.91138 A42 1.89741 -0.00020 0.00000 -0.00224 -0.00215 1.89527 A43 2.30152 0.01086 0.00000 0.02278 0.02254 2.32406 A44 1.90437 -0.00265 0.00000 -0.00489 -0.00443 1.89994 A45 2.07682 -0.00823 0.00000 -0.01797 -0.01821 2.05861 A46 2.29787 0.01208 0.00000 0.01600 0.01619 2.31406 A47 1.91400 -0.00397 0.00000 -0.00599 -0.00637 1.90763 A48 2.07116 -0.00814 0.00000 -0.01007 -0.00989 2.06127 A49 1.84638 0.00645 0.00000 0.00890 0.00878 1.85517 D1 -1.07924 0.00078 0.00000 0.04024 0.04011 -1.03913 D2 -3.13120 0.00408 0.00000 0.03723 0.03757 -3.09364 D3 0.81918 -0.01094 0.00000 -0.04263 -0.04300 0.77618 D4 2.03343 -0.00058 0.00000 0.01267 0.01247 2.04590 D5 -0.01854 0.00273 0.00000 0.00966 0.00993 -0.00861 D6 -2.35134 -0.01230 0.00000 -0.07021 -0.07064 -2.42199 D7 0.14465 -0.00077 0.00000 0.00183 0.00140 0.14605 D8 -3.05721 -0.00237 0.00000 -0.01265 -0.01292 -3.07013 D9 -2.96835 0.00064 0.00000 0.02918 0.02891 -2.93943 D10 0.11298 -0.00095 0.00000 0.01471 0.01459 0.12757 D11 2.54056 0.00520 0.00000 0.02640 0.02712 2.56768 D12 0.34789 0.00146 0.00000 0.01510 0.01606 0.36395 D13 -1.57661 0.00418 0.00000 0.02642 0.02710 -1.54952 D14 -1.62403 0.00439 0.00000 0.04297 0.04273 -1.58130 D15 2.46649 0.00066 0.00000 0.03166 0.03167 2.49817 D16 0.54199 0.00337 0.00000 0.04298 0.04271 0.58470 D17 0.51792 0.00298 0.00000 0.03897 0.03793 0.55586 D18 -1.67474 -0.00075 0.00000 0.02766 0.02688 -1.64787 D19 2.68394 0.00196 0.00000 0.03898 0.03791 2.72185 D20 -1.06520 0.00839 0.00000 0.04048 0.04097 -1.02422 D21 3.07021 0.00658 0.00000 0.03271 0.03310 3.10331 D22 0.98399 0.00751 0.00000 0.04143 0.04191 1.02590 D23 0.92316 0.00167 0.00000 -0.02250 -0.02234 0.90082 D24 -1.22462 -0.00013 0.00000 -0.03026 -0.03022 -1.25484 D25 2.97235 0.00079 0.00000 -0.02154 -0.02140 2.95094 D26 2.92702 -0.00624 0.00000 -0.04643 -0.04660 2.88042 D27 0.77924 -0.00804 0.00000 -0.05420 -0.05447 0.72476 D28 -1.30698 -0.00712 0.00000 -0.04548 -0.04566 -1.35264 D29 1.07810 0.00136 0.00000 0.02900 0.02888 1.10698 D30 -2.00256 0.00289 0.00000 0.04364 0.04338 -1.95918 D31 3.06802 -0.00573 0.00000 0.00284 0.00295 3.07096 D32 -0.01264 -0.00420 0.00000 0.01748 0.01744 0.00480 D33 -0.82247 0.01001 0.00000 0.03575 0.03580 -0.78668 D34 2.38005 0.01154 0.00000 0.05039 0.05029 2.43034 D35 -1.59505 0.00184 0.00000 -0.00420 -0.00396 -1.59901 D36 2.50112 0.00100 0.00000 -0.01408 -0.01324 2.48788 D37 0.36948 0.00292 0.00000 0.01476 0.01432 0.38379 D38 2.54625 0.00202 0.00000 -0.00245 -0.00236 2.54388 D39 0.35923 0.00118 0.00000 -0.01233 -0.01164 0.34759 D40 -1.77241 0.00310 0.00000 0.01651 0.01591 -1.75650 D41 0.50276 0.00327 0.00000 0.01017 0.00972 0.51249 D42 -1.68425 0.00243 0.00000 0.00029 0.00044 -1.68381 D43 2.46730 0.00435 0.00000 0.02913 0.02800 2.49529 D44 2.61591 -0.01047 0.00000 -0.02781 -0.02780 2.58811 D45 -1.59909 -0.01171 0.00000 -0.03471 -0.03460 -1.63370 D46 0.50210 -0.01135 0.00000 -0.03048 -0.03050 0.47160 D47 0.75691 0.00026 0.00000 -0.03401 -0.03392 0.72298 D48 2.82509 -0.00098 0.00000 -0.04091 -0.04073 2.78436 D49 -1.35691 -0.00062 0.00000 -0.03669 -0.03662 -1.39353 D50 -1.22683 0.00513 0.00000 0.00281 0.00284 -1.22400 D51 0.84135 0.00389 0.00000 -0.00409 -0.00397 0.83738 D52 2.94254 0.00425 0.00000 0.00013 0.00014 2.94268 D53 0.60033 0.00543 0.00000 0.00697 0.00658 0.60691 D54 2.41762 -0.00307 0.00000 -0.00245 -0.00262 2.41500 D55 -1.59128 0.00683 0.00000 0.03302 0.03266 -1.55861 D56 -1.53149 0.00753 0.00000 0.02331 0.02333 -1.50816 D57 0.28580 -0.00097 0.00000 0.01390 0.01412 0.29993 D58 2.56009 0.00894 0.00000 0.04936 0.04941 2.60950 D59 2.37458 -0.00216 0.00000 -0.04246 -0.04259 2.33199 D60 -2.09131 -0.01066 0.00000 -0.05187 -0.05179 -2.14310 D61 0.18298 -0.00076 0.00000 -0.01641 -0.01651 0.16647 D62 -1.27048 0.00081 0.00000 -0.02408 -0.02382 -1.29430 D63 1.83653 -0.00001 0.00000 -0.02786 -0.02752 1.80901 D64 0.80740 -0.00840 0.00000 -0.05630 -0.05657 0.75083 D65 -2.36878 -0.00923 0.00000 -0.06008 -0.06027 -2.42905 D66 -3.11163 0.00112 0.00000 0.01165 0.01171 -3.09992 D67 -0.00462 0.00030 0.00000 0.00787 0.00801 0.00339 D68 0.89718 -0.00035 0.00000 -0.01890 -0.01885 0.87833 D69 -2.22487 0.00151 0.00000 -0.01477 -0.01456 -2.23943 D70 2.81176 -0.00031 0.00000 0.01751 0.01723 2.82899 D71 -0.31029 0.00155 0.00000 0.02165 0.02152 -0.28878 D72 -1.09390 0.00797 0.00000 0.04522 0.04552 -1.04838 D73 2.06723 0.00983 0.00000 0.04935 0.04981 2.11705 D74 0.42139 -0.00170 0.00000 -0.01111 -0.01070 0.41069 D75 2.61322 -0.00066 0.00000 -0.00834 -0.00802 2.60519 D76 -1.58051 -0.00207 0.00000 -0.01380 -0.01363 -1.59413 D77 -1.64733 -0.00348 0.00000 -0.02055 -0.02028 -1.66761 D78 0.54449 -0.00244 0.00000 -0.01778 -0.01760 0.52689 D79 2.63395 -0.00385 0.00000 -0.02324 -0.02321 2.61075 D80 2.55667 -0.00353 0.00000 -0.01636 -0.01620 2.54047 D81 -1.53469 -0.00248 0.00000 -0.01359 -0.01352 -1.54821 D82 0.55477 -0.00389 0.00000 -0.01905 -0.01912 0.53565 D83 -0.18900 -0.00034 0.00000 0.00423 0.00414 -0.18486 D84 2.92315 -0.00062 0.00000 0.00191 0.00197 2.92512 D85 0.30833 -0.00056 0.00000 -0.01625 -0.01623 0.29210 D86 -2.81663 0.00077 0.00000 -0.01306 -0.01297 -2.82960 Item Value Threshold Converged? Maximum Force 0.025026 0.000450 NO RMS Force 0.006377 0.000300 NO Maximum Displacement 0.238724 0.001800 NO RMS Displacement 0.053752 0.001200 NO Predicted change in Energy=-1.787474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266888 0.397373 -0.104290 2 6 0 0.079057 -0.035887 0.117331 3 6 0 -0.439721 2.562155 0.325010 4 6 0 -1.557143 1.754016 0.100565 5 1 0 -2.034465 -0.288593 -0.472381 6 1 0 -2.571988 2.149549 0.016304 7 6 0 1.413548 1.204935 -1.358339 8 1 0 2.392798 1.400909 -0.923177 9 6 0 0.573033 2.302882 -1.630829 10 1 0 0.922411 3.333552 -1.690848 11 1 0 -0.592153 3.644236 0.425325 12 1 0 0.250921 -1.094765 -0.105188 13 6 0 0.612953 2.057733 1.288243 14 1 0 1.589062 2.451581 0.928592 15 1 0 0.421920 2.449581 2.309493 16 6 0 0.650267 0.527755 1.369802 17 1 0 1.678409 0.181552 1.591364 18 1 0 -0.024688 0.181953 2.186208 19 6 0 1.290153 0.235723 -2.479660 20 6 0 -0.243110 1.867438 -2.824187 21 8 0 1.776998 -0.866891 -2.690291 22 8 0 -1.290438 2.277224 -3.304488 23 8 0 0.377130 0.751615 -3.432580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431222 0.000000 3 C 2.356859 2.657458 0.000000 4 C 1.402389 2.425115 1.397174 0.000000 5 H 1.093259 2.208754 3.362411 2.174478 0.000000 6 H 2.188138 3.437205 2.193651 1.092454 2.544068 7 C 3.067496 2.344804 2.847862 3.354832 3.860614 8 H 3.882134 2.915551 3.305999 4.095702 4.760073 9 C 3.057220 2.961405 2.217702 2.799398 3.854451 10 H 3.991409 3.915849 2.552282 3.442715 4.831947 11 H 3.358255 3.753489 1.097359 2.146999 4.284073 12 H 2.128432 1.095571 3.746348 3.380383 2.451068 13 C 2.868753 2.457503 1.513401 2.492416 3.951438 14 H 3.666479 3.020887 2.119552 3.327286 4.754075 15 H 3.590261 3.331767 2.166396 3.046287 4.611967 16 C 2.421865 1.487500 2.533466 2.826188 3.356761 17 H 3.405378 2.185859 3.428907 3.894089 4.273817 18 H 2.614545 2.082899 3.049864 3.028153 3.365815 19 C 3.493848 2.878349 4.033724 4.131570 3.918822 20 C 3.256847 3.518375 3.230902 3.208383 3.659018 21 O 4.189393 3.384718 5.075849 5.076863 4.447562 22 O 3.711558 4.351419 3.738738 3.455325 3.893306 23 O 3.729048 3.648408 4.250269 4.150824 3.957348 6 7 8 9 10 6 H 0.000000 7 C 4.320467 0.000000 8 H 5.108052 1.089359 0.000000 9 C 3.553550 1.409328 2.150785 0.000000 10 H 4.065349 2.209704 2.546855 1.089930 0.000000 11 H 2.514187 3.626911 3.970001 2.717473 2.620805 12 H 4.302227 2.865433 3.388972 3.738362 4.751338 13 C 3.430759 2.893546 2.913699 2.929620 3.255528 14 H 4.270578 2.610553 2.275731 2.757728 2.843196 15 H 3.783150 3.998182 3.928642 3.945946 4.127303 16 C 3.852934 2.912717 3.009412 3.487238 4.161026 17 H 4.941630 3.133402 2.884458 4.013032 4.612977 18 H 3.881837 3.959649 4.122907 4.407424 5.085385 19 C 4.980834 1.487266 2.235201 2.346896 3.217763 20 C 3.683972 2.309142 3.283215 1.509902 2.189152 21 O 5.944599 2.489710 2.940208 3.552387 4.401469 22 O 3.561788 3.499835 4.472673 2.504859 2.935364 23 O 4.748297 2.362655 3.283536 2.385606 3.161860 11 12 13 14 15 11 H 0.000000 12 H 4.842556 0.000000 13 C 2.171152 3.465683 0.000000 14 H 2.536415 3.928855 1.112320 0.000000 15 H 2.450639 4.292122 1.110401 1.808068 0.000000 16 C 3.485412 2.228821 1.532604 2.185660 2.151413 17 H 4.301776 2.558319 2.178792 2.366492 2.690433 18 H 3.925573 2.637511 2.175195 3.055650 2.314475 19 C 4.857981 2.913473 4.239742 4.076219 5.347053 20 C 3.719969 4.051132 4.204894 4.216803 5.209205 21 O 5.972454 3.010581 5.073180 4.913644 6.150859 22 O 4.033340 4.897104 4.976369 5.122587 5.871853 23 O 4.918354 3.807439 4.903848 4.835131 5.988030 16 17 18 19 20 16 C 0.000000 17 H 1.107259 0.000000 18 H 1.114299 1.803990 0.000000 19 C 3.913195 4.089855 4.847889 0.000000 20 C 4.492484 5.102111 5.290805 2.265411 0.000000 21 O 4.438346 4.409254 5.303432 1.223578 3.402252 22 O 5.354995 6.097152 6.011658 3.392273 1.222911 23 O 4.815350 5.220949 5.661868 1.416973 1.414179 21 22 23 21 O 0.000000 22 O 4.435298 0.000000 23 O 2.264991 2.263774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060602 0.232261 1.556836 2 6 0 1.013912 -1.033634 0.890707 3 6 0 1.680751 1.101326 -0.544336 4 6 0 1.505934 1.340026 0.821152 5 1 0 0.711866 0.349153 2.586367 6 1 0 1.632396 2.325523 1.275310 7 6 0 -0.441128 -0.759102 -0.927422 8 1 0 -0.131098 -1.378316 -1.768350 9 6 0 -0.419785 0.641041 -1.086638 10 1 0 -0.376488 1.140496 -2.054428 11 1 0 1.962598 1.944377 -1.187784 12 1 0 0.613168 -1.847949 1.504363 13 6 0 2.391880 -0.170827 -0.952140 14 1 0 1.954740 -0.482083 -1.926453 15 1 0 3.477006 0.020151 -1.090044 16 6 0 2.238118 -1.288566 0.085112 17 1 0 2.251287 -2.277240 -0.413259 18 1 0 3.084521 -1.244082 0.808498 19 6 0 -1.663691 -1.121121 -0.161758 20 6 0 -1.530910 1.140160 -0.194403 21 8 0 -2.105855 -2.182775 0.256003 22 8 0 -1.784751 2.240847 0.274174 23 8 0 -2.383656 0.062001 0.137715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441219 0.7827453 0.6137870 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 461.7033227710 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) = -0.227918617981E-02 A.U. after 15 cycles Convg = 0.9211D-08 -V/T = 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022548752 0.002836121 -0.000408117 2 6 -0.037377242 0.000710543 0.002279225 3 6 -0.002665129 0.005534278 0.021372273 4 6 0.014121118 -0.018235528 -0.007139944 5 1 0.000108967 -0.002092055 -0.004748132 6 1 -0.001903326 0.002470885 -0.006736589 7 6 -0.005614709 0.001971708 -0.005055142 8 1 0.000691625 -0.012953283 0.013784264 9 6 -0.001665250 -0.009053377 -0.004586914 10 1 -0.005282917 0.007169245 0.013836264 11 1 0.002729603 0.006117460 -0.010174789 12 1 0.013211473 -0.000547962 -0.007536001 13 6 -0.001054147 -0.007927049 -0.020348214 14 1 0.007726888 0.001276466 0.001876667 15 1 -0.003203777 0.005987447 0.004127274 16 6 0.005731532 0.019230751 -0.015706710 17 1 0.006076484 -0.003005345 -0.001075211 18 1 -0.000962895 -0.002077637 0.008935409 19 6 -0.003257601 -0.008360052 0.008954552 20 6 -0.011227830 0.007195842 0.003639408 21 8 -0.004059668 0.009277176 -0.004952321 22 8 0.010663031 -0.005059973 -0.002835577 23 8 -0.005334981 -0.000465662 0.012498325 ------------------------------------------------------------------- Cartesian Forces: Max 0.037377242 RMS 0.009670914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023526225 RMS 0.005192845 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08882 -0.00130 0.00239 0.00291 0.00597 Eigenvalues --- 0.00757 0.01006 0.01331 0.01479 0.01750 Eigenvalues --- 0.01852 0.02078 0.02440 0.02686 0.02794 Eigenvalues --- 0.02907 0.03023 0.03217 0.03426 0.03626 Eigenvalues --- 0.03735 0.03917 0.04020 0.04210 0.04473 Eigenvalues --- 0.04597 0.05883 0.06292 0.06627 0.07039 Eigenvalues --- 0.07843 0.08895 0.09683 0.10008 0.10364 Eigenvalues --- 0.11503 0.13458 0.15068 0.15836 0.18521 Eigenvalues --- 0.20264 0.21789 0.26361 0.27799 0.30027 Eigenvalues --- 0.31363 0.33988 0.35451 0.39141 0.39847 Eigenvalues --- 0.39886 0.40127 0.40282 0.40544 0.40661 Eigenvalues --- 0.41851 0.42706 0.44235 0.47972 0.49282 Eigenvalues --- 0.68093 0.94495 0.95532 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 0.67861 0.57489 -0.13096 -0.10849 -0.09576 D6 R1 D3 R2 D34 1 -0.09368 -0.08516 -0.08434 0.07966 0.07764 RFO step: Lambda0=3.284716479D-03 Lambda=-4.16540364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.06551009 RMS(Int)= 0.00203009 Iteration 2 RMS(Cart)= 0.00228407 RMS(Int)= 0.00088596 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00088596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70462 -0.02239 0.00000 -0.10616 -0.10709 2.59753 R2 2.65013 -0.00284 0.00000 0.00980 0.01001 2.66014 R3 2.06596 0.00283 0.00000 0.00816 0.00816 2.07412 R4 4.43104 -0.02353 0.00000 -0.13041 -0.13102 4.30002 R5 2.07033 0.00413 0.00000 0.00753 0.00753 2.07786 R6 2.81097 0.00337 0.00000 0.00738 0.00763 2.81860 R7 2.64028 0.00114 0.00000 -0.00281 -0.00159 2.63869 R8 4.19085 -0.02177 0.00000 0.13240 0.13231 4.32316 R9 2.07371 0.00472 0.00000 0.00324 0.00324 2.07695 R10 2.85991 -0.00838 0.00000 -0.01597 -0.01559 2.84432 R11 2.06444 0.00318 0.00000 0.00581 0.00581 2.07025 R12 2.05859 0.00380 0.00000 0.00193 0.00193 2.06052 R13 2.66324 0.00233 0.00000 -0.01206 -0.01255 2.65070 R14 2.81052 -0.00505 0.00000 -0.00202 -0.00203 2.80850 R15 2.05967 0.00432 0.00000 0.00148 0.00148 2.06115 R16 2.85330 -0.00416 0.00000 -0.01085 -0.01086 2.84244 R17 2.10198 0.00663 0.00000 0.01038 0.01038 2.11236 R18 2.09835 0.00646 0.00000 0.01173 0.01173 2.11008 R19 2.89620 -0.00166 0.00000 -0.00627 -0.00589 2.89032 R20 2.09242 0.00637 0.00000 0.00950 0.00950 2.10192 R21 2.10572 0.00777 0.00000 0.01223 0.01223 2.11795 R22 2.31223 -0.00912 0.00000 -0.00094 -0.00094 2.31128 R23 2.67769 -0.00520 0.00000 -0.00288 -0.00290 2.67479 R24 2.31097 -0.00971 0.00000 -0.00104 -0.00104 2.30992 R25 2.67241 -0.00778 0.00000 -0.00004 -0.00001 2.67240 A1 2.05428 0.00161 0.00000 0.01374 0.01228 2.06656 A2 2.12053 -0.00264 0.00000 0.00155 0.00220 2.12273 A3 2.10697 0.00099 0.00000 -0.01644 -0.01586 2.09111 A4 1.85206 -0.00147 0.00000 -0.01708 -0.01679 1.83527 A5 1.99178 0.00102 0.00000 0.03724 0.03635 2.02812 A6 1.95714 0.00553 0.00000 0.04629 0.04455 2.00169 A7 1.86957 -0.00256 0.00000 -0.05999 -0.06034 1.80923 A8 1.68186 -0.00806 0.00000 -0.02080 -0.02034 1.66152 A9 2.06804 0.00254 0.00000 -0.01005 -0.01293 2.05511 A10 1.72737 -0.00769 0.00000 -0.06487 -0.06376 1.66361 A11 2.06456 0.00463 0.00000 0.02897 0.02611 2.09067 A12 2.05528 0.00246 0.00000 0.02439 0.02042 2.07571 A13 1.83313 -0.00242 0.00000 -0.00934 -0.00850 1.82463 A14 1.77696 -0.00191 0.00000 -0.04639 -0.04641 1.73055 A15 1.94669 0.00114 0.00000 0.02850 0.02696 1.97365 A16 2.00146 0.00277 0.00000 0.01938 0.02000 2.02146 A17 2.13087 -0.00088 0.00000 -0.01138 -0.01179 2.11908 A18 2.14829 -0.00198 0.00000 -0.00976 -0.01026 2.13803 A19 1.93414 -0.00404 0.00000 -0.09565 -0.09604 1.83810 A20 1.76656 0.00143 0.00000 0.04903 0.04860 1.81516 A21 1.65331 -0.00556 0.00000 -0.03151 -0.03118 1.62213 A22 2.06371 0.00372 0.00000 0.04408 0.04474 2.10845 A23 2.08632 0.00312 0.00000 0.01472 0.01031 2.09663 A24 1.88855 -0.00127 0.00000 0.00099 0.00113 1.88968 A25 1.76493 -0.00100 0.00000 -0.01830 -0.01869 1.74624 A26 1.65529 -0.00520 0.00000 -0.05475 -0.05321 1.60208 A27 2.07591 -0.00085 0.00000 -0.01652 -0.01652 2.05939 A28 2.16057 0.00284 0.00000 0.03206 0.02979 2.19036 A29 1.82400 0.00069 0.00000 0.01100 0.01072 1.83472 A30 1.98499 0.00250 0.00000 0.03204 0.02986 2.01485 A31 1.86146 0.00135 0.00000 0.01301 0.01347 1.87493 A32 1.92632 -0.00094 0.00000 -0.00990 -0.00990 1.91643 A33 1.96442 -0.00140 0.00000 0.00002 -0.00076 1.96366 A34 1.90011 -0.00106 0.00000 -0.01360 -0.01369 1.88643 A35 1.92763 0.00065 0.00000 0.00156 0.00163 1.92926 A36 1.88339 0.00135 0.00000 0.00808 0.00840 1.89179 A37 1.90087 0.00233 0.00000 0.02124 0.02081 1.92168 A38 1.98950 -0.00068 0.00000 -0.01212 -0.01236 1.97714 A39 1.84077 -0.00005 0.00000 0.00168 0.00207 1.84284 A40 1.92345 0.00012 0.00000 0.00414 0.00483 1.92828 A41 1.91138 -0.00145 0.00000 -0.00977 -0.01025 1.90114 A42 1.89527 -0.00037 0.00000 -0.00584 -0.00594 1.88932 A43 2.32406 0.00765 0.00000 0.01409 0.01417 2.33823 A44 1.89994 -0.00178 0.00000 -0.00437 -0.00454 1.89540 A45 2.05861 -0.00589 0.00000 -0.00957 -0.00950 2.04911 A46 2.31406 0.00834 0.00000 0.01767 0.01772 2.33178 A47 1.90763 -0.00253 0.00000 -0.00391 -0.00406 1.90357 A48 2.06127 -0.00583 0.00000 -0.01402 -0.01397 2.04730 A49 1.85517 0.00519 0.00000 0.00813 0.00780 1.86296 D1 -1.03913 -0.00028 0.00000 -0.04454 -0.04428 -1.08341 D2 -3.09364 0.00328 0.00000 0.01963 0.02137 -3.07227 D3 0.77618 -0.00807 0.00000 -0.05840 -0.05897 0.71721 D4 2.04590 -0.00114 0.00000 -0.06816 -0.06812 1.97778 D5 -0.00861 0.00241 0.00000 -0.00399 -0.00247 -0.01108 D6 -2.42199 -0.00893 0.00000 -0.08201 -0.08280 -2.50479 D7 0.14605 -0.00059 0.00000 -0.02044 -0.01995 0.12610 D8 -3.07013 -0.00197 0.00000 -0.04636 -0.04597 -3.11611 D9 -2.93943 0.00039 0.00000 0.00238 0.00284 -2.93659 D10 0.12757 -0.00099 0.00000 -0.02354 -0.02318 0.10439 D11 2.56768 0.00502 0.00000 0.08442 0.08183 2.64951 D12 0.36395 0.00182 0.00000 0.05184 0.05171 0.41566 D13 -1.54952 0.00423 0.00000 0.05061 0.05135 -1.49816 D14 -1.58130 0.00404 0.00000 0.08670 0.08482 -1.49647 D15 2.49817 0.00084 0.00000 0.05412 0.05470 2.55286 D16 0.58470 0.00325 0.00000 0.05289 0.05434 0.63904 D17 0.55586 0.00247 0.00000 0.04693 0.04582 0.60168 D18 -1.64787 -0.00073 0.00000 0.01436 0.01570 -1.63217 D19 2.72185 0.00169 0.00000 0.01312 0.01534 2.73719 D20 -1.02422 0.00605 0.00000 0.06396 0.06483 -0.95940 D21 3.10331 0.00461 0.00000 0.05096 0.05148 -3.12839 D22 1.02590 0.00548 0.00000 0.06387 0.06429 1.09019 D23 0.90082 0.00208 0.00000 0.04754 0.04764 0.94845 D24 -1.25484 0.00063 0.00000 0.03455 0.03430 -1.22054 D25 2.95094 0.00150 0.00000 0.04746 0.04710 2.99804 D26 2.88042 -0.00523 0.00000 -0.04088 -0.03983 2.84059 D27 0.72476 -0.00668 0.00000 -0.05387 -0.05317 0.67160 D28 -1.35264 -0.00581 0.00000 -0.04097 -0.04036 -1.39301 D29 1.10698 0.00151 0.00000 0.00151 0.00144 1.10842 D30 -1.95918 0.00285 0.00000 0.02778 0.02783 -1.93136 D31 3.07096 -0.00455 0.00000 -0.04035 -0.04071 3.03026 D32 0.00480 -0.00321 0.00000 -0.01409 -0.01432 -0.00952 D33 -0.78668 0.00760 0.00000 0.08737 0.08813 -0.69854 D34 2.43034 0.00894 0.00000 0.11364 0.11452 2.54486 D35 -1.59901 0.00384 0.00000 0.06891 0.06790 -1.53111 D36 2.48788 0.00269 0.00000 0.05643 0.05542 2.54330 D37 0.38379 0.00361 0.00000 0.06228 0.06117 0.44497 D38 2.54388 0.00287 0.00000 0.06776 0.06746 2.61134 D39 0.34759 0.00172 0.00000 0.05529 0.05498 0.40257 D40 -1.75650 0.00263 0.00000 0.06114 0.06073 -1.69577 D41 0.51249 0.00328 0.00000 0.05860 0.05900 0.57148 D42 -1.68381 0.00213 0.00000 0.04613 0.04652 -1.63729 D43 2.49529 0.00304 0.00000 0.05198 0.05227 2.54756 D44 2.58811 -0.00866 0.00000 -0.06542 -0.06565 2.52246 D45 -1.63370 -0.00964 0.00000 -0.07943 -0.07958 -1.71327 D46 0.47160 -0.00953 0.00000 -0.07604 -0.07631 0.39529 D47 0.72298 0.00074 0.00000 0.03112 0.03109 0.75407 D48 2.78436 -0.00024 0.00000 0.01711 0.01716 2.80153 D49 -1.39353 -0.00012 0.00000 0.02050 0.02043 -1.37310 D50 -1.22400 0.00404 0.00000 0.05444 0.05486 -1.16913 D51 0.83738 0.00305 0.00000 0.04043 0.04094 0.87832 D52 2.94268 0.00317 0.00000 0.04382 0.04421 2.98689 D53 0.60691 0.00404 0.00000 -0.02804 -0.02859 0.57833 D54 2.41500 -0.00220 0.00000 -0.09867 -0.09965 2.31535 D55 -1.55861 0.00515 0.00000 -0.00606 -0.00632 -1.56493 D56 -1.50816 0.00600 0.00000 0.03168 0.03137 -1.47679 D57 0.29993 -0.00024 0.00000 -0.03895 -0.03969 0.26024 D58 2.60950 0.00711 0.00000 0.05367 0.05364 2.66314 D59 2.33199 -0.00178 0.00000 -0.04406 -0.04442 2.28757 D60 -2.14310 -0.00802 0.00000 -0.11469 -0.11549 -2.25859 D61 0.16647 -0.00067 0.00000 -0.02208 -0.02215 0.14432 D62 -1.29430 0.00034 0.00000 0.04026 0.04017 -1.25413 D63 1.80901 -0.00056 0.00000 0.04492 0.04462 1.85363 D64 0.75083 -0.00713 0.00000 -0.09140 -0.09192 0.65891 D65 -2.42905 -0.00803 0.00000 -0.08674 -0.08746 -2.51651 D66 -3.09992 0.00102 0.00000 -0.00086 -0.00057 -3.10049 D67 0.00339 0.00012 0.00000 0.00380 0.00389 0.00728 D68 0.87833 0.00096 0.00000 0.04577 0.04605 0.92438 D69 -2.23943 0.00256 0.00000 0.05923 0.05960 -2.17983 D70 2.82899 -0.00023 0.00000 0.02237 0.02207 2.85106 D71 -0.28878 0.00136 0.00000 0.03584 0.03562 -0.25316 D72 -1.04838 0.00655 0.00000 0.10542 0.10551 -0.94287 D73 2.11705 0.00815 0.00000 0.11888 0.11906 2.23610 D74 0.41069 -0.00180 0.00000 -0.01732 -0.01705 0.39364 D75 2.60519 -0.00095 0.00000 -0.01498 -0.01461 2.59059 D76 -1.59413 -0.00223 0.00000 -0.02570 -0.02531 -1.61944 D77 -1.66761 -0.00303 0.00000 -0.03488 -0.03479 -1.70240 D78 0.52689 -0.00219 0.00000 -0.03254 -0.03234 0.49455 D79 2.61075 -0.00346 0.00000 -0.04326 -0.04304 2.56771 D80 2.54047 -0.00295 0.00000 -0.02417 -0.02419 2.51627 D81 -1.54821 -0.00210 0.00000 -0.02183 -0.02175 -1.56996 D82 0.53565 -0.00338 0.00000 -0.03255 -0.03245 0.50320 D83 -0.18486 0.00000 0.00000 0.01847 0.01830 -0.16656 D84 2.92512 -0.00042 0.00000 0.02290 0.02249 2.94762 D85 0.29210 -0.00053 0.00000 -0.03384 -0.03355 0.25855 D86 -2.82960 0.00058 0.00000 -0.02308 -0.02298 -2.85258 Item Value Threshold Converged? Maximum Force 0.023526 0.000450 NO RMS Force 0.005193 0.000300 NO Maximum Displacement 0.309371 0.001800 NO RMS Displacement 0.065598 0.001200 NO Predicted change in Energy=-2.176072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204396 0.375433 -0.143038 2 6 0 0.086576 -0.023144 0.109808 3 6 0 -0.479241 2.577510 0.375246 4 6 0 -1.542334 1.725267 0.069852 5 1 0 -1.945024 -0.311278 -0.572659 6 1 0 -2.561990 2.091191 -0.093183 7 6 0 1.372840 1.175194 -1.334937 8 1 0 2.340531 1.276713 -0.842796 9 6 0 0.593419 2.304275 -1.626851 10 1 0 0.945615 3.336521 -1.618020 11 1 0 -0.651771 3.660351 0.450399 12 1 0 0.328390 -1.068040 -0.132567 13 6 0 0.605247 2.087414 1.296751 14 1 0 1.570712 2.522226 0.938538 15 1 0 0.419563 2.461714 2.332239 16 6 0 0.688661 0.560905 1.343123 17 1 0 1.737207 0.233543 1.517952 18 1 0 0.058444 0.187991 2.191585 19 6 0 1.193843 0.189068 -2.432334 20 6 0 -0.231571 1.913191 -2.822229 21 8 0 1.613286 -0.941918 -2.634469 22 8 0 -1.238619 2.374729 -3.338947 23 8 0 0.308677 0.736772 -3.391485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374555 0.000000 3 C 2.375629 2.674698 0.000000 4 C 1.407686 2.389955 1.396334 0.000000 5 H 1.097577 2.162447 3.375224 2.173131 0.000000 6 H 2.188464 3.395072 2.189470 1.095527 2.526341 7 C 2.949981 2.275473 2.884687 3.282416 3.714685 8 H 3.724039 2.770811 3.335688 4.013822 4.578282 9 C 3.025603 2.947838 2.287717 2.788457 3.794223 10 H 3.945398 3.874363 2.565038 3.411003 4.770221 11 H 3.383527 3.772174 1.099072 2.163901 4.300347 12 H 2.105506 1.099557 3.768312 3.367959 2.436140 13 C 2.877269 2.476350 1.505152 2.499707 3.968917 14 H 3.671478 3.060778 2.126655 3.328785 4.761602 15 H 3.621713 3.350314 2.156636 3.083794 4.660385 16 C 2.413863 1.491538 2.523386 2.820337 3.371530 17 H 3.381131 2.184798 3.422368 3.882992 4.269228 18 H 2.660895 2.092646 3.049262 3.070417 3.450246 19 C 3.320717 2.780928 4.048009 4.013416 3.682556 20 C 3.238696 3.528094 3.275134 3.180809 3.597881 21 O 3.985219 3.272009 5.081676 4.938134 4.160569 22 O 3.769906 4.404525 3.796446 3.483382 3.919948 23 O 3.601717 3.589687 4.265840 4.047742 3.758105 6 7 8 9 10 6 H 0.000000 7 C 4.226570 0.000000 8 H 5.025933 1.090382 0.000000 9 C 3.514847 1.402689 2.173252 0.000000 10 H 4.022347 2.221259 2.605681 1.090712 0.000000 11 H 2.531143 3.669126 4.038311 2.775682 2.633414 12 H 4.282124 2.751121 3.170331 3.698057 4.689103 13 C 3.458804 2.889139 2.871603 2.931658 3.189359 14 H 4.281292 2.649969 2.305878 2.753874 2.754961 15 H 3.861297 4.001506 3.895535 3.966032 4.080020 16 C 3.869300 2.831511 2.831836 3.445164 4.066748 17 H 4.952748 3.026292 2.650534 3.935221 4.482121 18 H 3.963459 3.890831 3.949773 4.398331 5.021296 19 C 4.816221 1.486192 2.241539 2.341669 3.260550 20 C 3.593081 2.308856 3.307411 1.504155 2.204939 21 O 5.752462 2.495748 2.943008 3.548688 4.447920 22 O 3.516631 3.503521 4.499635 2.508505 2.942365 23 O 4.577552 2.356703 3.303904 2.377409 3.210851 11 12 13 14 15 11 H 0.000000 12 H 4.863974 0.000000 13 C 2.184157 3.475124 0.000000 14 H 2.544217 3.947231 1.117811 0.000000 15 H 2.475037 4.306128 1.116609 1.808649 0.000000 16 C 3.492891 2.227311 1.529489 2.188261 2.159593 17 H 4.311601 2.530434 2.183369 2.366751 2.713669 18 H 3.948851 2.655592 2.169684 3.050531 2.306514 19 C 4.875065 2.760119 4.225665 4.116848 5.335316 20 C 3.733528 4.054081 4.206735 4.214560 5.224308 21 O 5.985631 2.815382 5.064334 4.976794 6.138231 22 O 4.044299 4.958734 4.997208 5.119664 5.909271 23 O 4.922383 3.725356 4.887918 4.850739 5.979025 16 17 18 19 20 16 C 0.000000 17 H 1.112286 0.000000 18 H 1.120771 1.809449 0.000000 19 C 3.827211 3.987729 4.761278 0.000000 20 C 4.475004 5.053165 5.310250 2.270776 0.000000 21 O 4.351395 4.317368 5.194711 1.223078 3.404467 22 O 5.378303 6.085202 6.086952 3.393513 1.222358 23 O 4.753086 5.137753 5.615554 1.415439 1.414172 21 22 23 21 O 0.000000 22 O 4.430553 0.000000 23 O 2.256785 2.253839 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951855 0.098671 1.555554 2 6 0 1.004621 -1.065013 0.825858 3 6 0 1.709203 1.201239 -0.407704 4 6 0 1.396126 1.289375 0.950222 5 1 0 0.506782 0.129449 2.558369 6 1 0 1.398048 2.240289 1.494225 7 6 0 -0.375970 -0.717167 -0.949177 8 1 0 0.020179 -1.343253 -1.749186 9 6 0 -0.413765 0.678777 -1.081268 10 1 0 -0.290275 1.230263 -2.014149 11 1 0 1.961096 2.111290 -0.970125 12 1 0 0.586528 -1.960133 1.308543 13 6 0 2.427930 -0.021584 -0.911311 14 1 0 2.037264 -0.241521 -1.935278 15 1 0 3.521089 0.189938 -0.995429 16 6 0 2.239582 -1.230833 0.006066 17 1 0 2.251877 -2.173193 -0.584686 18 1 0 3.085859 -1.265638 0.740049 19 6 0 -1.581496 -1.146474 -0.193419 20 6 0 -1.559295 1.124099 -0.214128 21 8 0 -1.991576 -2.226197 0.209014 22 8 0 -1.892409 2.203017 0.253984 23 8 0 -2.349914 0.000176 0.119941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508065 0.7981246 0.6216121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3649835953 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) = -0.210858794557E-01 A.U. after 15 cycles Convg = 0.7829D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018110848 0.007023043 -0.007790889 2 6 0.003904496 -0.019634638 0.017090395 3 6 -0.017025751 -0.005035380 0.020094274 4 6 0.017523759 0.005657603 -0.001603767 5 1 -0.000484549 -0.000343108 -0.004728134 6 1 0.000082504 0.001730903 -0.005668216 7 6 0.001636824 0.012492030 -0.010641554 8 1 -0.001986495 -0.010202156 0.011287263 9 6 0.008125045 -0.010960523 -0.010499041 10 1 -0.006507753 0.004177919 0.013969811 11 1 0.001914868 0.002796987 -0.008325991 12 1 0.011145413 0.000251632 -0.004987681 13 6 0.001000858 -0.004336003 -0.017033772 14 1 0.004382509 0.000372529 0.001901671 15 1 -0.002398101 0.003589016 0.001586085 16 6 0.004891068 0.014389272 -0.009532532 17 1 0.003164435 -0.001337155 -0.001569568 18 1 0.001219036 -0.001518218 0.005067021 19 6 -0.005398447 -0.007970455 0.004306245 20 6 -0.010170593 0.004516554 0.002458965 21 8 -0.002175634 0.008565405 -0.003322495 22 8 0.009377899 -0.003484355 -0.001521573 23 8 -0.004110543 -0.000740903 0.009463483 ------------------------------------------------------------------- Cartesian Forces: Max 0.020094274 RMS 0.008338300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018664703 RMS 0.003837476 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 --- -0.09339 -0.00425 0.00235 0.00298 0.00590 Eigenvalues --- 0.00776 0.01001 0.01398 0.01475 0.01761 Eigenvalues --- 0.01875 0.02127 0.02475 0.02653 0.02761 Eigenvalues --- 0.02831 0.03026 0.03275 0.03403 0.03605 Eigenvalues --- 0.03723 0.03900 0.03983 0.04194 0.04397 Eigenvalues --- 0.04532 0.05965 0.06335 0.06624 0.07031 Eigenvalues --- 0.07891 0.08856 0.09722 0.10043 0.10339 Eigenvalues --- 0.11492 0.13439 0.15038 0.15829 0.18758 Eigenvalues --- 0.20271 0.22211 0.27613 0.28241 0.30289 Eigenvalues --- 0.31369 0.34214 0.35546 0.39124 0.39842 Eigenvalues --- 0.39886 0.40128 0.40281 0.40545 0.40660 Eigenvalues --- 0.42078 0.42686 0.44259 0.47933 0.49211 Eigenvalues --- 0.68129 0.94494 0.95541 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.63659 0.59464 -0.13412 -0.13222 -0.10803 R7 D73 D34 D54 D3 1 -0.10085 0.10083 0.09898 -0.09394 -0.09199 RFO step: Lambda0=2.982942703D-06 Lambda=-3.12120833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.07737847 RMS(Int)= 0.00238234 Iteration 2 RMS(Cart)= 0.00286828 RMS(Int)= 0.00090158 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00090158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59753 0.01866 0.00000 0.11045 0.10985 2.70738 R2 2.66014 0.00356 0.00000 -0.00873 -0.00876 2.65138 R3 2.07412 0.00239 0.00000 -0.00004 -0.00004 2.07408 R4 4.30002 -0.00987 0.00000 -0.17591 -0.17617 4.12385 R5 2.07786 0.00331 0.00000 -0.00013 -0.00013 2.07773 R6 2.81860 0.00150 0.00000 -0.00757 -0.00657 2.81202 R7 2.63869 -0.00980 0.00000 -0.01937 -0.01884 2.61985 R8 4.32316 -0.00983 0.00000 -0.01054 -0.01125 4.31190 R9 2.07695 0.00189 0.00000 0.00266 0.00266 2.07961 R10 2.84432 -0.00363 0.00000 -0.03139 -0.03166 2.81267 R11 2.07025 0.00134 0.00000 0.00548 0.00548 2.07572 R12 2.06052 0.00238 0.00000 0.00108 0.00108 2.06161 R13 2.65070 -0.00253 0.00000 0.00241 0.00203 2.65273 R14 2.80850 -0.00158 0.00000 0.00174 0.00205 2.81055 R15 2.06115 0.00197 0.00000 0.00061 0.00061 2.06175 R16 2.84244 -0.00259 0.00000 -0.01785 -0.01825 2.82419 R17 2.11236 0.00332 0.00000 0.00749 0.00749 2.11984 R18 2.11008 0.00307 0.00000 0.00923 0.00923 2.11932 R19 2.89032 -0.00011 0.00000 -0.00197 -0.00098 2.88933 R20 2.10192 0.00313 0.00000 0.00764 0.00764 2.10956 R21 2.11795 0.00366 0.00000 0.00694 0.00694 2.12489 R22 2.31128 -0.00812 0.00000 -0.00488 -0.00488 2.30640 R23 2.67479 -0.00464 0.00000 -0.00887 -0.00846 2.66633 R24 2.30992 -0.00840 0.00000 -0.00453 -0.00453 2.30540 R25 2.67240 -0.00568 0.00000 -0.01065 -0.01075 2.66165 A1 2.06656 -0.00538 0.00000 -0.01296 -0.01403 2.05252 A2 2.12273 0.00261 0.00000 -0.00715 -0.00693 2.11580 A3 2.09111 0.00263 0.00000 0.01728 0.01739 2.10850 A4 1.83527 -0.00418 0.00000 -0.02600 -0.02591 1.80936 A5 2.02812 0.00316 0.00000 0.02607 0.02493 2.05305 A6 2.00169 0.00222 0.00000 0.00431 0.00290 2.00458 A7 1.80923 -0.00130 0.00000 -0.04105 -0.04013 1.76910 A8 1.66152 -0.00534 0.00000 -0.01034 -0.01065 1.65087 A9 2.05511 0.00151 0.00000 0.01973 0.01899 2.07410 A10 1.66361 -0.00207 0.00000 -0.02423 -0.02356 1.64004 A11 2.09067 -0.00089 0.00000 0.00927 0.00676 2.09743 A12 2.07571 0.00494 0.00000 0.03103 0.02900 2.10471 A13 1.82463 -0.00157 0.00000 -0.02921 -0.02805 1.79658 A14 1.73055 -0.00541 0.00000 -0.05342 -0.05401 1.67654 A15 1.97365 0.00106 0.00000 0.01920 0.01737 1.99102 A16 2.02146 0.00492 0.00000 0.02765 0.02784 2.04930 A17 2.11908 -0.00193 0.00000 -0.01103 -0.01120 2.10788 A18 2.13803 -0.00308 0.00000 -0.01807 -0.01823 2.11980 A19 1.83810 -0.00523 0.00000 -0.11933 -0.11984 1.71825 A20 1.81516 0.00231 0.00000 0.05680 0.05544 1.87060 A21 1.62213 -0.00326 0.00000 -0.00708 -0.00468 1.61745 A22 2.10845 0.00260 0.00000 0.04422 0.04553 2.15398 A23 2.09663 0.00252 0.00000 0.01339 0.00987 2.10650 A24 1.88968 -0.00116 0.00000 -0.00856 -0.00948 1.88020 A25 1.74624 0.00167 0.00000 0.01217 0.01130 1.75755 A26 1.60208 -0.00491 0.00000 -0.06746 -0.06539 1.53670 A27 2.05939 -0.00270 0.00000 -0.03449 -0.03530 2.02409 A28 2.19036 0.00043 0.00000 0.01647 0.01439 2.20476 A29 1.83472 0.00126 0.00000 0.01357 0.01412 1.84884 A30 2.01485 0.00256 0.00000 0.03567 0.03273 2.04758 A31 1.87493 0.00063 0.00000 0.01518 0.01504 1.88997 A32 1.91643 -0.00284 0.00000 -0.01666 -0.01619 1.90024 A33 1.96366 0.00323 0.00000 0.01855 0.01793 1.98159 A34 1.88643 -0.00007 0.00000 -0.01339 -0.01343 1.87299 A35 1.92926 -0.00148 0.00000 -0.00937 -0.00962 1.91965 A36 1.89179 0.00038 0.00000 0.00415 0.00455 1.89634 A37 1.92168 -0.00018 0.00000 0.01405 0.01425 1.93593 A38 1.97714 -0.00082 0.00000 -0.01323 -0.01294 1.96420 A39 1.84284 0.00126 0.00000 0.00981 0.00935 1.85219 A40 1.92828 0.00154 0.00000 -0.00355 -0.00402 1.92426 A41 1.90114 -0.00124 0.00000 0.00012 0.00036 1.90150 A42 1.88932 -0.00066 0.00000 -0.00668 -0.00661 1.88271 A43 2.33823 0.00478 0.00000 0.01384 0.01384 2.35208 A44 1.89540 -0.00101 0.00000 -0.00081 -0.00080 1.89460 A45 2.04911 -0.00377 0.00000 -0.01298 -0.01299 2.03612 A46 2.33178 0.00520 0.00000 0.01706 0.01755 2.34933 A47 1.90357 -0.00165 0.00000 -0.00049 -0.00146 1.90211 A48 2.04730 -0.00357 0.00000 -0.01648 -0.01602 2.03128 A49 1.86296 0.00295 0.00000 0.01322 0.01257 1.87553 D1 -1.08341 0.00122 0.00000 -0.00492 -0.00460 -1.08801 D2 -3.07227 0.00394 0.00000 0.04919 0.04932 -3.02295 D3 0.71721 -0.00640 0.00000 -0.02925 -0.02962 0.68759 D4 1.97778 -0.00068 0.00000 -0.04486 -0.04430 1.93348 D5 -0.01108 0.00204 0.00000 0.00926 0.00962 -0.00147 D6 -2.50479 -0.00829 0.00000 -0.06918 -0.06932 -2.57411 D7 0.12610 -0.00099 0.00000 -0.04471 -0.04443 0.08167 D8 -3.11611 -0.00218 0.00000 -0.06140 -0.06161 3.10547 D9 -2.93659 0.00087 0.00000 -0.00440 -0.00375 -2.94034 D10 0.10439 -0.00033 0.00000 -0.02108 -0.02093 0.08346 D11 2.64951 0.00209 0.00000 0.09205 0.08968 2.73919 D12 0.41566 0.00059 0.00000 0.07304 0.07293 0.48859 D13 -1.49816 0.00238 0.00000 0.07580 0.07597 -1.42220 D14 -1.49647 0.00313 0.00000 0.09011 0.08862 -1.40786 D15 2.55286 0.00163 0.00000 0.07110 0.07187 2.62473 D16 0.63904 0.00342 0.00000 0.07386 0.07491 0.71394 D17 0.60168 0.00262 0.00000 0.09741 0.09607 0.69774 D18 -1.63217 0.00112 0.00000 0.07839 0.07932 -1.55285 D19 2.73719 0.00291 0.00000 0.08115 0.08236 2.81954 D20 -0.95940 0.00788 0.00000 0.05966 0.05919 -0.90021 D21 -3.12839 0.00658 0.00000 0.06324 0.06314 -3.06525 D22 1.09019 0.00703 0.00000 0.07236 0.07236 1.16255 D23 0.94845 0.00095 0.00000 0.02601 0.02519 0.97364 D24 -1.22054 -0.00034 0.00000 0.02959 0.02914 -1.19140 D25 2.99804 0.00010 0.00000 0.03871 0.03836 3.03640 D26 2.84059 -0.00328 0.00000 -0.02239 -0.02297 2.81762 D27 0.67160 -0.00457 0.00000 -0.01882 -0.01902 0.65258 D28 -1.39301 -0.00413 0.00000 -0.00969 -0.00980 -1.40280 D29 1.10842 0.00035 0.00000 0.01236 0.01084 1.11926 D30 -1.93136 0.00148 0.00000 0.02876 0.02767 -1.90368 D31 3.03026 -0.00313 0.00000 -0.03521 -0.03561 2.99465 D32 -0.00952 -0.00200 0.00000 -0.01881 -0.01877 -0.02829 D33 -0.69854 0.00675 0.00000 0.08182 0.08236 -0.61618 D34 2.54486 0.00788 0.00000 0.09822 0.09920 2.64406 D35 -1.53111 -0.00165 0.00000 0.07446 0.07331 -1.45780 D36 2.54330 -0.00118 0.00000 0.07188 0.07187 2.61517 D37 0.44497 -0.00017 0.00000 0.08431 0.08255 0.52751 D38 2.61134 0.00049 0.00000 0.08154 0.08124 2.69258 D39 0.40257 0.00096 0.00000 0.07896 0.07981 0.48237 D40 -1.69577 0.00198 0.00000 0.09139 0.09048 -1.60529 D41 0.57148 0.00185 0.00000 0.08983 0.08877 0.66026 D42 -1.63729 0.00232 0.00000 0.08725 0.08734 -1.54995 D43 2.54756 0.00333 0.00000 0.09968 0.09801 2.64557 D44 2.52246 -0.00452 0.00000 -0.03679 -0.03780 2.48466 D45 -1.71327 -0.00578 0.00000 -0.05311 -0.05412 -1.76739 D46 0.39529 -0.00513 0.00000 -0.04708 -0.04785 0.34744 D47 0.75407 -0.00022 0.00000 0.01498 0.01572 0.76979 D48 2.80153 -0.00148 0.00000 -0.00134 -0.00060 2.80092 D49 -1.37310 -0.00083 0.00000 0.00469 0.00567 -1.36743 D50 -1.16913 0.00399 0.00000 0.06926 0.06971 -1.09942 D51 0.87832 0.00273 0.00000 0.05294 0.05339 0.93171 D52 2.98689 0.00338 0.00000 0.05897 0.05966 3.04654 D53 0.57833 0.00051 0.00000 -0.06451 -0.06718 0.51114 D54 2.31535 -0.00430 0.00000 -0.13569 -0.13741 2.17794 D55 -1.56493 0.00228 0.00000 -0.03692 -0.03855 -1.60348 D56 -1.47679 0.00395 0.00000 0.01950 0.01849 -1.45830 D57 0.26024 -0.00087 0.00000 -0.05169 -0.05174 0.20850 D58 2.66314 0.00572 0.00000 0.04708 0.04713 2.71027 D59 2.28757 -0.00255 0.00000 -0.05390 -0.05501 2.23257 D60 -2.25859 -0.00737 0.00000 -0.12509 -0.12524 -2.38382 D61 0.14432 -0.00078 0.00000 -0.02631 -0.02637 0.11794 D62 -1.25413 0.00132 0.00000 0.04735 0.04688 -1.20725 D63 1.85363 0.00108 0.00000 0.04900 0.04849 1.90213 D64 0.65891 -0.00629 0.00000 -0.09509 -0.09528 0.56363 D65 -2.51651 -0.00652 0.00000 -0.09344 -0.09367 -2.61017 D66 -3.10049 0.00021 0.00000 -0.00925 -0.00891 -3.10939 D67 0.00728 -0.00003 0.00000 -0.00760 -0.00730 -0.00002 D68 0.92438 -0.00061 0.00000 0.04848 0.04924 0.97363 D69 -2.17983 -0.00013 0.00000 0.04593 0.04714 -2.13269 D70 2.85106 0.00098 0.00000 0.05579 0.05501 2.90607 D71 -0.25316 0.00146 0.00000 0.05324 0.05291 -0.20025 D72 -0.94287 0.00581 0.00000 0.13465 0.13522 -0.80765 D73 2.23610 0.00629 0.00000 0.13210 0.13312 2.36922 D74 0.39364 0.00012 0.00000 -0.00498 -0.00568 0.38796 D75 2.59059 0.00005 0.00000 -0.01439 -0.01497 2.57561 D76 -1.61944 -0.00060 0.00000 -0.02459 -0.02520 -1.64464 D77 -1.70240 -0.00183 0.00000 -0.03030 -0.03036 -1.73276 D78 0.49455 -0.00190 0.00000 -0.03971 -0.03966 0.45489 D79 2.56771 -0.00255 0.00000 -0.04991 -0.04988 2.51782 D80 2.51627 -0.00112 0.00000 -0.01113 -0.01130 2.50498 D81 -1.56996 -0.00118 0.00000 -0.02053 -0.02059 -1.59055 D82 0.50320 -0.00183 0.00000 -0.03074 -0.03082 0.47238 D83 -0.16656 0.00059 0.00000 0.04074 0.04039 -0.12617 D84 2.94762 0.00058 0.00000 0.04262 0.04221 2.98983 D85 0.25855 -0.00126 0.00000 -0.05799 -0.05768 0.20087 D86 -2.85258 -0.00108 0.00000 -0.06082 -0.06010 -2.91268 Item Value Threshold Converged? Maximum Force 0.018665 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.336634 0.001800 NO RMS Displacement 0.077542 0.001200 NO Predicted change in Energy=-2.015876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196758 0.346234 -0.170643 2 6 0 0.151317 -0.042804 0.119048 3 6 0 -0.523560 2.566457 0.376406 4 6 0 -1.539475 1.693542 0.018705 5 1 0 -1.904403 -0.354267 -0.632337 6 1 0 -2.548851 2.055486 -0.219396 7 6 0 1.338627 1.117907 -1.297019 8 1 0 2.285831 1.110657 -0.755784 9 6 0 0.618591 2.289386 -1.579394 10 1 0 0.980571 3.312745 -1.469583 11 1 0 -0.709384 3.650840 0.401691 12 1 0 0.451940 -1.069101 -0.136319 13 6 0 0.580871 2.118698 1.268079 14 1 0 1.533728 2.592678 0.913424 15 1 0 0.385727 2.497319 2.305535 16 6 0 0.742316 0.599318 1.324336 17 1 0 1.815842 0.329918 1.469793 18 1 0 0.164860 0.203116 2.204076 19 6 0 1.088646 0.155095 -2.402687 20 6 0 -0.210903 1.980802 -2.783654 21 8 0 1.435147 -0.991061 -2.639050 22 8 0 -1.153596 2.523064 -3.336458 23 8 0 0.220983 0.759598 -3.336789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432683 0.000000 3 C 2.383663 2.707385 0.000000 4 C 1.403049 2.425643 1.386367 0.000000 5 H 1.097554 2.210786 3.384512 2.179576 0.000000 6 H 2.179925 3.436317 2.172067 1.098424 2.528388 7 C 2.879649 2.182247 2.892472 3.216513 3.623029 8 H 3.613193 2.579139 3.360638 3.946208 4.440643 9 C 3.009304 2.922698 2.281761 2.750673 3.775092 10 H 3.902332 3.804093 2.495402 3.344765 4.740363 11 H 3.389029 3.803117 1.100480 2.160265 4.305597 12 H 2.173145 1.099487 3.798917 3.409100 2.511847 13 C 2.893357 2.485333 1.488400 2.497511 3.987948 14 H 3.698279 3.080237 2.126385 3.324687 4.784831 15 H 3.641825 3.359747 2.133804 3.095489 4.691198 16 C 2.461508 1.488059 2.524014 2.847555 3.426809 17 H 3.430315 2.175794 3.416197 3.901702 4.327504 18 H 2.741128 2.099524 3.065890 3.146741 3.554964 19 C 3.200254 2.697572 4.017117 3.890627 3.514531 20 C 3.235977 3.556946 3.229045 3.114617 3.598424 21 O 3.848158 3.186616 5.058206 4.808237 3.947784 22 O 3.842242 4.497443 3.766190 3.477661 4.019330 23 O 3.493614 3.548452 4.196058 3.902666 3.615525 6 7 8 9 10 6 H 0.000000 7 C 4.141596 0.000000 8 H 4.955257 1.090956 0.000000 9 C 3.454996 1.403763 2.201687 0.000000 10 H 3.949745 2.230538 2.657519 1.091033 0.000000 11 H 2.512875 3.673652 4.094337 2.746230 2.543998 12 H 4.332978 2.629913 2.915174 3.659190 4.610599 13 C 3.465795 2.855785 2.831794 2.852834 3.013353 14 H 4.270751 2.664409 2.355483 2.672752 2.550138 15 H 3.896440 3.973562 3.860686 3.897452 3.907719 16 C 3.916033 2.737887 2.640229 3.362036 3.901979 17 H 4.988135 2.916147 2.404919 3.817128 4.270230 18 H 4.082735 3.804240 3.752722 4.344312 4.881696 19 C 4.648616 1.487278 2.249142 2.335371 3.294407 20 C 3.470879 2.314242 3.332130 1.494499 2.218212 21 O 5.568521 2.501621 2.947469 3.542734 4.482973 22 O 3.446947 3.513538 4.525972 2.506496 2.943380 23 O 4.366858 2.353332 3.323917 2.363637 3.252998 11 12 13 14 15 11 H 0.000000 12 H 4.890396 0.000000 13 C 2.182394 3.485832 0.000000 14 H 2.532416 3.959906 1.121772 0.000000 15 H 2.480826 4.322776 1.121494 1.806923 0.000000 16 C 3.502926 2.236393 1.528969 2.183727 2.166175 17 H 4.306522 2.529245 2.183020 2.347172 2.727878 18 H 3.987443 2.679254 2.172237 3.041314 2.307043 19 C 4.828838 2.653389 4.193816 4.139625 5.305418 20 C 3.630969 4.092634 4.130673 4.133584 5.150010 21 O 5.949149 2.690065 5.066167 5.047076 6.141580 22 O 3.929753 5.071713 4.936967 5.028722 5.848269 23 O 4.816752 3.693302 4.814715 4.811215 5.906152 16 17 18 19 20 16 C 0.000000 17 H 1.116330 0.000000 18 H 1.124444 1.811351 0.000000 19 C 3.769347 3.944043 4.698718 0.000000 20 C 4.437647 4.992487 5.308373 2.273140 0.000000 21 O 4.326402 4.332726 5.147384 1.220494 3.400347 22 O 5.386861 6.060321 6.149634 3.392174 1.219963 23 O 4.692927 5.082463 5.569022 1.410960 1.408483 21 22 23 21 O 0.000000 22 O 4.420072 0.000000 23 O 2.241838 2.235907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876421 -0.015365 1.581160 2 6 0 1.012325 -1.156916 0.726191 3 6 0 1.676071 1.277663 -0.254728 4 6 0 1.274509 1.229688 1.071341 5 1 0 0.373969 -0.089774 2.554109 6 1 0 1.161598 2.144020 1.669491 7 6 0 -0.310618 -0.706349 -0.949820 8 1 0 0.155280 -1.348285 -1.698847 9 6 0 -0.375860 0.691373 -1.062365 10 1 0 -0.151575 1.279121 -1.953770 11 1 0 1.864477 2.246789 -0.740891 12 1 0 0.596482 -2.111296 1.079893 13 6 0 2.415891 0.138785 -0.863792 14 1 0 2.063071 0.015198 -1.921439 15 1 0 3.507050 0.394776 -0.903687 16 6 0 2.249544 -1.175490 -0.100407 17 1 0 2.279170 -2.039210 -0.807022 18 1 0 3.104964 -1.289847 0.620392 19 6 0 -1.518218 -1.157823 -0.208287 20 6 0 -1.548830 1.114906 -0.238783 21 8 0 -1.935165 -2.237469 0.179175 22 8 0 -1.952399 2.182552 0.192000 23 8 0 -2.295174 -0.025623 0.116163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523939 0.8203814 0.6324142 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 465.3500394418 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) = -0.349983462771E-01 A.U. after 15 cycles Convg = 0.9273D-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 0.032458146 -0.005383596 0.005683193 2 6 -0.040953107 0.005756179 -0.001845995 3 6 -0.005768896 0.002469437 0.005804087 4 6 0.005342363 -0.009013727 -0.003430782 5 1 0.001530709 -0.000095059 -0.001528410 6 1 0.000184736 0.000618374 -0.003593178 7 6 0.000828443 0.001234932 -0.004612825 8 1 -0.001348716 -0.005492607 0.005407752 9 6 0.004300169 -0.000363283 -0.001030093 10 1 -0.003952124 0.001715031 0.008770324 11 1 0.000950058 0.001784147 -0.005694053 12 1 0.005005390 0.001402454 -0.001856554 13 6 0.006518393 -0.004166246 -0.004448202 14 1 0.002202647 0.000422471 0.001596772 15 1 -0.001053736 0.001329580 0.000907585 16 6 -0.000896058 0.008504387 -0.004560584 17 1 0.001345861 -0.000673688 -0.001171243 18 1 0.001900419 -0.000342287 0.002942299 19 6 -0.003631128 -0.001403476 0.001129846 20 6 -0.005561177 0.003330569 0.003093457 21 8 0.001156474 0.001480668 -0.001984752 22 8 0.002633104 0.000990036 -0.002489761 23 8 -0.003191969 -0.004104297 0.002911119 ------------------------------------------------------------------- Cartesian Forces: Max 0.040953107 RMS 0.007257166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032584517 RMS 0.003320754 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 --- -0.09336 -0.00624 0.00273 0.00441 0.00625 Eigenvalues --- 0.00772 0.00998 0.01435 0.01480 0.01746 Eigenvalues --- 0.01923 0.02172 0.02449 0.02625 0.02777 Eigenvalues --- 0.02792 0.03063 0.03277 0.03389 0.03584 Eigenvalues --- 0.03714 0.03888 0.03956 0.04165 0.04391 Eigenvalues --- 0.04507 0.05898 0.06304 0.06611 0.07030 Eigenvalues --- 0.07856 0.08741 0.09747 0.10085 0.10310 Eigenvalues --- 0.11520 0.13392 0.15076 0.15850 0.19021 Eigenvalues --- 0.20254 0.22846 0.27690 0.29267 0.31169 Eigenvalues --- 0.31725 0.34365 0.35782 0.39108 0.39836 Eigenvalues --- 0.39886 0.40128 0.40292 0.40545 0.40658 Eigenvalues --- 0.42380 0.42668 0.44272 0.47888 0.49179 Eigenvalues --- 0.68188 0.94493 0.95582 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.64620 0.59298 -0.13788 -0.12616 -0.10567 R7 D73 D34 D3 D54 1 -0.10267 0.09599 0.09443 -0.09252 -0.08381 RFO step: Lambda0=8.928825466D-05 Lambda=-2.32991412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.09630594 RMS(Int)= 0.00363986 Iteration 2 RMS(Cart)= 0.00467063 RMS(Int)= 0.00124413 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00124411 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70738 -0.03258 0.00000 -0.15253 -0.15264 2.55474 R2 2.65138 -0.00153 0.00000 0.01086 0.01221 2.66359 R3 2.07408 -0.00028 0.00000 0.00567 0.00567 2.07974 R4 4.12385 -0.00523 0.00000 0.02401 0.02352 4.14737 R5 2.07773 0.00049 0.00000 0.00613 0.00613 2.08386 R6 2.81202 0.00227 0.00000 0.01265 0.01330 2.82533 R7 2.61985 -0.00006 0.00000 -0.00698 -0.00555 2.61430 R8 4.31190 -0.01041 0.00000 -0.14773 -0.14817 4.16374 R9 2.07961 0.00147 0.00000 -0.00031 -0.00031 2.07930 R10 2.81267 0.00131 0.00000 0.03596 0.03520 2.84786 R11 2.07572 0.00081 0.00000 0.00277 0.00277 2.07849 R12 2.06161 0.00155 0.00000 0.00304 0.00304 2.06465 R13 2.65273 0.00013 0.00000 -0.01350 -0.01437 2.63836 R14 2.81055 0.00114 0.00000 0.00902 0.00951 2.82006 R15 2.06175 0.00118 0.00000 0.00096 0.00096 2.06272 R16 2.82419 0.00071 0.00000 0.00193 0.00135 2.82555 R17 2.11984 0.00154 0.00000 0.00237 0.00237 2.12221 R18 2.11932 0.00147 0.00000 0.00356 0.00356 2.12288 R19 2.88933 -0.00369 0.00000 -0.01073 -0.01112 2.87821 R20 2.10956 0.00130 0.00000 0.00452 0.00452 2.11408 R21 2.12489 0.00145 0.00000 0.00415 0.00415 2.12904 R22 2.30640 -0.00068 0.00000 0.00193 0.00193 2.30833 R23 2.66633 -0.00106 0.00000 -0.00085 -0.00034 2.66599 R24 2.30540 -0.00047 0.00000 0.00161 0.00161 2.30701 R25 2.66165 0.00100 0.00000 0.01146 0.01126 2.67290 A1 2.05252 0.00475 0.00000 0.02214 0.02045 2.07297 A2 2.11580 -0.00361 0.00000 -0.00205 -0.00136 2.11444 A3 2.10850 -0.00115 0.00000 -0.02266 -0.02202 2.08648 A4 1.80936 -0.00046 0.00000 -0.05165 -0.05286 1.75650 A5 2.05305 -0.00062 0.00000 0.01947 0.01829 2.07134 A6 2.00458 0.00346 0.00000 0.05052 0.04936 2.05394 A7 1.76910 -0.00105 0.00000 -0.02267 -0.02161 1.74749 A8 1.65087 -0.00234 0.00000 -0.02015 -0.01917 1.63170 A9 2.07410 -0.00060 0.00000 -0.01634 -0.01874 2.05536 A10 1.64004 -0.00397 0.00000 -0.01036 -0.01072 1.62933 A11 2.09743 0.00318 0.00000 0.02179 0.02099 2.11841 A12 2.10471 -0.00138 0.00000 0.00364 0.00221 2.10692 A13 1.79658 -0.00217 0.00000 -0.04463 -0.04301 1.75357 A14 1.67654 0.00116 0.00000 -0.02843 -0.02935 1.64719 A15 1.99102 0.00043 0.00000 0.01125 0.00974 2.00076 A16 2.04930 -0.00073 0.00000 0.01052 0.01030 2.05960 A17 2.10788 0.00029 0.00000 -0.00999 -0.01006 2.09782 A18 2.11980 0.00038 0.00000 -0.00261 -0.00254 2.11726 A19 1.71825 -0.00136 0.00000 -0.09398 -0.09309 1.62517 A20 1.87060 -0.00079 0.00000 0.01158 0.00685 1.87745 A21 1.61745 -0.00106 0.00000 0.04143 0.04504 1.66248 A22 2.15398 0.00135 0.00000 0.02267 0.02300 2.17698 A23 2.10650 0.00057 0.00000 0.00887 0.00874 2.11524 A24 1.88020 -0.00015 0.00000 -0.00195 -0.00346 1.87674 A25 1.75755 -0.00025 0.00000 0.05501 0.05281 1.81035 A26 1.53670 -0.00255 0.00000 -0.06940 -0.06781 1.46889 A27 2.02409 -0.00077 0.00000 -0.06557 -0.06573 1.95836 A28 2.20476 0.00170 0.00000 0.01841 0.01887 2.22362 A29 1.84884 0.00010 0.00000 0.01313 0.01432 1.86315 A30 2.04758 0.00066 0.00000 0.01900 0.01394 2.06152 A31 1.88997 0.00089 0.00000 0.00091 0.00179 1.89176 A32 1.90024 0.00158 0.00000 0.00189 0.00178 1.90202 A33 1.98159 -0.00356 0.00000 -0.00917 -0.01036 1.97124 A34 1.87299 -0.00096 0.00000 -0.00961 -0.00981 1.86318 A35 1.91965 0.00177 0.00000 0.01225 0.01185 1.93149 A36 1.89634 0.00039 0.00000 0.00344 0.00455 1.90089 A37 1.93593 0.00171 0.00000 0.01863 0.01810 1.95403 A38 1.96420 -0.00023 0.00000 -0.00948 -0.00980 1.95440 A39 1.85219 -0.00025 0.00000 0.00013 0.00064 1.85283 A40 1.92426 -0.00067 0.00000 0.00002 0.00010 1.92436 A41 1.90150 -0.00035 0.00000 0.00004 0.00027 1.90176 A42 1.88271 -0.00026 0.00000 -0.00999 -0.01011 1.87260 A43 2.35208 0.00122 0.00000 -0.00328 -0.00332 2.34876 A44 1.89460 0.00014 0.00000 0.00258 0.00264 1.89724 A45 2.03612 -0.00138 0.00000 0.00097 0.00090 2.03702 A46 2.34933 0.00125 0.00000 -0.00245 -0.00182 2.34751 A47 1.90211 -0.00036 0.00000 -0.00286 -0.00433 1.89778 A48 2.03128 -0.00089 0.00000 0.00595 0.00656 2.03784 A49 1.87553 0.00038 0.00000 0.00441 0.00336 1.87889 D1 -1.08801 -0.00094 0.00000 -0.01712 -0.01517 -1.10317 D2 -3.02295 0.00093 0.00000 0.03527 0.03734 -2.98561 D3 0.68759 -0.00268 0.00000 -0.05003 -0.05067 0.63692 D4 1.93348 -0.00111 0.00000 -0.04272 -0.04182 1.89166 D5 -0.00147 0.00076 0.00000 0.00967 0.01068 0.00922 D6 -2.57411 -0.00286 0.00000 -0.07563 -0.07733 -2.65143 D7 0.08167 -0.00017 0.00000 -0.02069 -0.02112 0.06055 D8 3.10547 -0.00069 0.00000 -0.04048 -0.04129 3.06418 D9 -2.94034 0.00019 0.00000 0.00332 0.00367 -2.93668 D10 0.08346 -0.00034 0.00000 -0.01647 -0.01651 0.06695 D11 2.73919 0.00285 0.00000 0.13158 0.13140 2.87059 D12 0.48859 0.00237 0.00000 0.14937 0.14788 0.63648 D13 -1.42220 0.00303 0.00000 0.13532 0.13417 -1.28802 D14 -1.40786 0.00155 0.00000 0.12335 0.12414 -1.28371 D15 2.62473 0.00107 0.00000 0.14114 0.14063 2.76536 D16 0.71394 0.00173 0.00000 0.12709 0.12692 0.84086 D17 0.69774 0.00005 0.00000 0.09585 0.09566 0.79340 D18 -1.55285 -0.00043 0.00000 0.11363 0.11214 -1.44071 D19 2.81954 0.00022 0.00000 0.09959 0.09843 2.91797 D20 -0.90021 0.00136 0.00000 0.07409 0.07478 -0.82543 D21 -3.06525 0.00111 0.00000 0.06694 0.06823 -2.99702 D22 1.16255 0.00171 0.00000 0.08414 0.08530 1.24786 D23 0.97364 0.00045 0.00000 0.01723 0.01500 0.98864 D24 -1.19140 0.00020 0.00000 0.01008 0.00845 -1.18295 D25 3.03640 0.00080 0.00000 0.02728 0.02552 3.06192 D26 2.81762 -0.00231 0.00000 -0.02506 -0.02497 2.79266 D27 0.65258 -0.00256 0.00000 -0.03221 -0.03151 0.62107 D28 -1.40280 -0.00196 0.00000 -0.01501 -0.01444 -1.41724 D29 1.11926 0.00222 0.00000 0.03780 0.03624 1.15550 D30 -1.90368 0.00276 0.00000 0.05825 0.05718 -1.84651 D31 2.99465 -0.00205 0.00000 -0.01604 -0.01671 2.97794 D32 -0.02829 -0.00151 0.00000 0.00441 0.00422 -0.02407 D33 -0.61618 0.00352 0.00000 0.07689 0.07683 -0.53935 D34 2.64406 0.00406 0.00000 0.09735 0.09777 2.74183 D35 -1.45780 0.00419 0.00000 0.12284 0.12399 -1.33381 D36 2.61517 0.00301 0.00000 0.11321 0.11543 2.73061 D37 0.52751 0.00382 0.00000 0.14472 0.14309 0.67060 D38 2.69258 0.00259 0.00000 0.11332 0.11412 2.80670 D39 0.48237 0.00141 0.00000 0.10369 0.10556 0.58793 D40 -1.60529 0.00223 0.00000 0.13520 0.13321 -1.47207 D41 0.66026 0.00229 0.00000 0.12067 0.12085 0.78111 D42 -1.54995 0.00111 0.00000 0.11104 0.11229 -1.43766 D43 2.64557 0.00193 0.00000 0.14255 0.13994 2.78552 D44 2.48466 -0.00441 0.00000 -0.03948 -0.03962 2.44503 D45 -1.76739 -0.00421 0.00000 -0.04936 -0.04933 -1.81672 D46 0.34744 -0.00494 0.00000 -0.04969 -0.04912 0.29832 D47 0.76979 -0.00018 0.00000 -0.01056 -0.00952 0.76027 D48 2.80092 0.00002 0.00000 -0.02044 -0.01922 2.78170 D49 -1.36743 -0.00071 0.00000 -0.02077 -0.01901 -1.38644 D50 -1.09942 0.00158 0.00000 0.05099 0.05102 -1.04841 D51 0.93171 0.00178 0.00000 0.04112 0.04131 0.97302 D52 3.04654 0.00105 0.00000 0.04078 0.04152 3.08807 D53 0.51114 0.00068 0.00000 -0.11531 -0.11791 0.39323 D54 2.17794 -0.00230 0.00000 -0.15689 -0.15895 2.01899 D55 -1.60348 0.00162 0.00000 -0.07220 -0.07451 -1.67799 D56 -1.45830 0.00235 0.00000 -0.01252 -0.01232 -1.47061 D57 0.20850 -0.00063 0.00000 -0.05411 -0.05335 0.15515 D58 2.71027 0.00329 0.00000 0.03058 0.03108 2.74135 D59 2.23257 -0.00084 0.00000 -0.06572 -0.06644 2.16613 D60 -2.38382 -0.00383 0.00000 -0.10731 -0.10747 -2.49130 D61 0.11794 0.00009 0.00000 -0.02262 -0.02304 0.09491 D62 -1.20725 -0.00099 0.00000 -0.00368 -0.00627 -1.21352 D63 1.90213 -0.00167 0.00000 0.00766 0.00476 1.90688 D64 0.56363 -0.00314 0.00000 -0.08713 -0.08660 0.47703 D65 -2.61017 -0.00382 0.00000 -0.07579 -0.07558 -2.68575 D66 -3.10939 0.00025 0.00000 -0.03034 -0.02923 -3.13863 D67 -0.00002 -0.00043 0.00000 -0.01900 -0.01821 -0.01822 D68 0.97363 0.00092 0.00000 0.03999 0.04220 1.01582 D69 -2.13269 0.00097 0.00000 0.01560 0.01868 -2.11401 D70 2.90607 0.00029 0.00000 0.08300 0.08173 2.98780 D71 -0.20025 0.00035 0.00000 0.05862 0.05820 -0.14204 D72 -0.80765 0.00427 0.00000 0.15868 0.15901 -0.64864 D73 2.36922 0.00432 0.00000 0.13429 0.13549 2.50471 D74 0.38796 -0.00158 0.00000 -0.04664 -0.04582 0.34214 D75 2.57561 -0.00113 0.00000 -0.04540 -0.04525 2.53036 D76 -1.64464 -0.00205 0.00000 -0.05752 -0.05732 -1.70196 D77 -1.73276 -0.00155 0.00000 -0.05045 -0.04957 -1.78233 D78 0.45489 -0.00111 0.00000 -0.04921 -0.04900 0.40590 D79 2.51782 -0.00202 0.00000 -0.06133 -0.06107 2.45675 D80 2.50498 -0.00163 0.00000 -0.04782 -0.04715 2.45782 D81 -1.59055 -0.00118 0.00000 -0.04658 -0.04658 -1.63714 D82 0.47238 -0.00210 0.00000 -0.05870 -0.05865 0.41372 D83 -0.12617 0.00060 0.00000 0.05579 0.05482 -0.07135 D84 2.98983 0.00010 0.00000 0.06471 0.06351 3.05334 D85 0.20087 -0.00058 0.00000 -0.07172 -0.07071 0.13017 D86 -2.91268 -0.00058 0.00000 -0.09094 -0.08935 -3.00204 Item Value Threshold Converged? Maximum Force 0.032585 0.000450 NO RMS Force 0.003321 0.000300 NO Maximum Displacement 0.430647 0.001800 NO RMS Displacement 0.096806 0.001200 NO Predicted change in Energy=-1.817009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113152 0.271134 -0.162357 2 6 0 0.145922 -0.070581 0.192078 3 6 0 -0.547260 2.547357 0.317698 4 6 0 -1.501686 1.622670 -0.066883 5 1 0 -1.784637 -0.453654 -0.647129 6 1 0 -2.495233 1.938728 -0.417213 7 6 0 1.304607 1.052959 -1.295129 8 1 0 2.238790 0.940590 -0.739816 9 6 0 0.648777 2.266386 -1.511325 10 1 0 1.019063 3.268939 -1.289424 11 1 0 -0.743133 3.628789 0.264410 12 1 0 0.496606 -1.093958 -0.021796 13 6 0 0.572027 2.156787 1.248169 14 1 0 1.515921 2.651823 0.894349 15 1 0 0.355810 2.566076 2.271749 16 6 0 0.761214 0.648883 1.349275 17 1 0 1.845878 0.401630 1.467235 18 1 0 0.230312 0.274190 2.269636 19 6 0 0.971126 0.152091 -2.437152 20 6 0 -0.207087 2.083638 -2.723665 21 8 0 1.267556 -0.993482 -2.740293 22 8 0 -1.071552 2.750952 -3.269363 23 8 0 0.098197 0.833680 -3.311071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351910 0.000000 3 C 2.394134 2.711067 0.000000 4 C 1.409512 2.376715 1.383430 0.000000 5 H 1.100552 2.139643 3.386453 2.174366 0.000000 6 H 2.180818 3.374057 2.169129 1.099890 2.506252 7 C 2.782082 2.194692 2.874690 3.115836 3.497601 8 H 3.466576 2.504195 3.385574 3.861248 4.259164 9 C 2.984147 2.935278 2.203355 2.669320 3.750594 10 H 3.847526 3.756277 2.357305 3.249459 4.704357 11 H 3.404833 3.805390 1.100318 2.170177 4.310681 12 H 2.115314 1.102733 3.803168 3.372724 2.450531 13 C 2.895703 2.501612 1.507025 2.512952 3.995049 14 H 3.700856 3.127550 2.144797 3.330026 4.786839 15 H 3.653694 3.364676 2.152719 3.132013 4.713824 16 C 2.437411 1.495098 2.525957 2.841563 3.417978 17 H 3.380600 2.176892 3.413603 3.879515 4.287503 18 H 2.778398 2.107662 3.095476 3.205860 3.619019 19 C 3.087569 2.764669 3.953732 3.727677 3.341458 20 C 3.265949 3.642366 3.095261 2.991148 3.638477 21 O 3.729984 3.272401 5.018208 4.654038 3.740138 22 O 3.975515 4.628700 3.630887 3.422560 4.201678 23 O 3.420267 3.618289 4.064637 3.702281 3.506976 6 7 8 9 10 6 H 0.000000 7 C 3.999263 0.000000 8 H 4.848848 1.092565 0.000000 9 C 3.345032 1.396158 2.209321 0.000000 10 H 3.857524 2.234309 2.685332 1.091542 0.000000 11 H 2.527997 3.641469 4.138448 2.635676 2.376810 12 H 4.278392 2.623641 2.773111 3.678826 4.573260 13 C 3.497017 2.867659 2.865191 2.762735 2.806439 14 H 4.279960 2.719344 2.474137 2.586071 2.323050 15 H 3.968945 3.989029 3.906064 3.806217 3.689969 16 C 3.922834 2.729729 2.575388 3.288158 3.727454 17 H 4.975847 2.889265 2.305630 3.712435 4.062542 18 H 4.173540 3.803701 3.678978 4.294138 4.717792 19 C 4.391796 1.492310 2.260454 2.330517 3.321795 20 C 3.252127 2.321257 3.350303 1.495215 2.228324 21 O 5.305953 2.505553 2.947175 3.538359 4.509435 22 O 3.289580 3.525183 4.542509 2.506997 2.925601 23 O 4.039979 2.359562 3.347375 2.365348 3.296292 11 12 13 14 15 11 H 0.000000 12 H 4.891135 0.000000 13 C 2.205497 3.490822 0.000000 14 H 2.540593 3.988634 1.123026 0.000000 15 H 2.523181 4.321576 1.123380 1.802898 0.000000 16 C 3.509962 2.233236 1.523085 2.188221 2.165858 17 H 4.308633 2.504901 2.179738 2.345301 2.748157 18 H 4.027637 2.682052 2.168948 3.032713 2.295321 19 C 4.724886 2.758941 4.214223 4.200519 5.327259 20 C 3.406380 4.229940 4.048188 4.047420 5.050124 21 O 5.868262 2.827488 5.129891 5.153694 6.214684 22 O 3.655955 5.271541 4.843808 4.903197 5.724986 23 O 4.615684 3.833255 4.770932 4.795951 5.851106 16 17 18 19 20 16 C 0.000000 17 H 1.118724 0.000000 18 H 1.126640 1.808353 0.000000 19 C 3.824643 4.008952 4.766295 0.000000 20 C 4.425491 4.960590 5.329022 2.280603 0.000000 21 O 4.436024 4.470356 5.270888 1.221516 3.412260 22 O 5.395326 6.038714 6.205620 3.408693 1.220817 23 O 4.710898 5.106198 5.610239 1.410781 1.414440 21 22 23 21 O 0.000000 22 O 4.446586 0.000000 23 O 2.243146 2.246327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851707 -0.244161 1.549111 2 6 0 1.127105 -1.217657 0.652381 3 6 0 1.549005 1.355390 -0.090124 4 6 0 1.100953 1.096629 1.192908 5 1 0 0.315795 -0.466632 2.484268 6 1 0 0.818284 1.911921 1.874932 7 6 0 -0.271135 -0.694199 -0.956217 8 1 0 0.238567 -1.327344 -1.686306 9 6 0 -0.337432 0.698912 -1.020266 10 1 0 -0.023860 1.340365 -1.845902 11 1 0 1.615789 2.383199 -0.477227 12 1 0 0.795809 -2.246700 0.869943 13 6 0 2.396396 0.350327 -0.826940 14 1 0 2.065815 0.327005 -1.899954 15 1 0 3.463746 0.700671 -0.824499 16 6 0 2.332653 -1.042713 -0.214433 17 1 0 2.388598 -1.821190 -1.015924 18 1 0 3.225494 -1.188617 0.457032 19 6 0 -1.489810 -1.169629 -0.238034 20 6 0 -1.533681 1.110504 -0.223240 21 8 0 -1.920874 -2.265548 0.086384 22 8 0 -1.977929 2.180011 0.163015 23 8 0 -2.258523 -0.048601 0.139695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568163 0.8348561 0.6384508 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9007597029 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) = -0.440154975918E-01 A.U. after 15 cycles Convg = 0.7261D-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 -0.037830904 0.009990548 -0.013709179 2 6 0.030188510 -0.019019910 0.023031251 3 6 -0.001261046 -0.003814309 0.015581964 4 6 0.000522043 0.003822748 0.001059512 5 1 -0.001366779 0.000358509 -0.002191702 6 1 0.000717895 0.000288812 -0.001980932 7 6 0.007250754 0.003185317 -0.012714197 8 1 -0.001931447 -0.004045879 0.002349815 9 6 0.006215000 0.000970540 -0.009146309 10 1 -0.000814762 0.001242600 0.004341467 11 1 -0.000811697 0.000227285 -0.002148448 12 1 0.005885640 0.000821225 -0.000292314 13 6 -0.005074505 0.001926960 -0.008413064 14 1 0.000925477 -0.000773984 0.001493684 15 1 -0.001568090 0.000605404 -0.000813182 16 6 0.001308794 0.003485968 -0.002692657 17 1 0.000367557 -0.000344443 -0.001172395 18 1 0.001684477 -0.000027174 0.000982683 19 6 -0.003145195 -0.001363369 0.003756201 20 6 -0.002691053 -0.001469805 -0.000293577 21 8 -0.000109111 0.004272617 -0.000788482 22 8 0.004413123 -0.002551444 -0.000565315 23 8 -0.002874680 0.002211783 0.004325174 ------------------------------------------------------------------- Cartesian Forces: Max 0.037830904 RMS 0.008066847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039391480 RMS 0.003658715 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 --- -0.09406 -0.00470 0.00267 0.00442 0.00633 Eigenvalues --- 0.00770 0.01008 0.01440 0.01495 0.01760 Eigenvalues --- 0.01910 0.02156 0.02429 0.02644 0.02743 Eigenvalues --- 0.02892 0.03040 0.03244 0.03360 0.03557 Eigenvalues --- 0.03690 0.03873 0.03919 0.04110 0.04385 Eigenvalues --- 0.04510 0.05911 0.06339 0.06595 0.07014 Eigenvalues --- 0.07833 0.08671 0.09749 0.10091 0.10289 Eigenvalues --- 0.11514 0.13363 0.15062 0.15769 0.19233 Eigenvalues --- 0.20231 0.23168 0.27632 0.29513 0.31232 Eigenvalues --- 0.33345 0.34800 0.36416 0.39083 0.39828 Eigenvalues --- 0.39885 0.40128 0.40321 0.40543 0.40653 Eigenvalues --- 0.42574 0.42895 0.44335 0.47803 0.49135 Eigenvalues --- 0.68107 0.94489 0.95621 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.64650 0.57491 -0.14090 -0.13813 -0.11550 D73 D34 R7 D54 D3 1 0.11415 0.10439 -0.10344 -0.10027 -0.09893 RFO step: Lambda0=7.228671064D-04 Lambda=-1.53498164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.10120980 RMS(Int)= 0.00409342 Iteration 2 RMS(Cart)= 0.00508730 RMS(Int)= 0.00146922 Iteration 3 RMS(Cart)= 0.00000967 RMS(Int)= 0.00146920 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55474 0.03939 0.00000 0.15034 0.14997 2.70471 R2 2.66359 -0.00013 0.00000 -0.02750 -0.02613 2.63746 R3 2.07974 0.00156 0.00000 -0.00236 -0.00236 2.07738 R4 4.14737 0.00449 0.00000 -0.01064 -0.01121 4.13615 R5 2.08386 0.00117 0.00000 -0.00435 -0.00435 2.07952 R6 2.82533 -0.00096 0.00000 -0.00940 -0.00868 2.81664 R7 2.61430 0.00045 0.00000 0.03754 0.03919 2.65349 R8 4.16374 0.00639 0.00000 -0.15009 -0.15020 4.01354 R9 2.07930 0.00047 0.00000 0.00442 0.00442 2.08372 R10 2.84786 -0.00501 0.00000 -0.04879 -0.05015 2.79771 R11 2.07849 0.00007 0.00000 0.00096 0.00096 2.07945 R12 2.06465 -0.00004 0.00000 -0.00097 -0.00097 2.06368 R13 2.63836 0.00089 0.00000 0.03533 0.03454 2.67290 R14 2.82006 -0.00370 0.00000 -0.01806 -0.01753 2.80253 R15 2.06272 0.00175 0.00000 0.00677 0.00677 2.06949 R16 2.82555 -0.00125 0.00000 -0.00805 -0.00893 2.81661 R17 2.12221 -0.00003 0.00000 0.00153 0.00153 2.12374 R18 2.12288 -0.00022 0.00000 0.00254 0.00254 2.12542 R19 2.87821 0.00250 0.00000 0.00134 0.00070 2.87892 R20 2.11408 0.00031 0.00000 0.00301 0.00301 2.11709 R21 2.12904 0.00002 0.00000 0.00003 0.00003 2.12907 R22 2.30833 -0.00384 0.00000 -0.00252 -0.00252 2.30581 R23 2.66599 -0.00089 0.00000 0.00466 0.00556 2.67155 R24 2.30701 -0.00427 0.00000 -0.00170 -0.00170 2.30531 R25 2.67290 -0.00444 0.00000 -0.02533 -0.02529 2.64761 A1 2.07297 -0.00630 0.00000 -0.02220 -0.02383 2.04914 A2 2.11444 0.00443 0.00000 -0.00500 -0.00420 2.11023 A3 2.08648 0.00174 0.00000 0.02532 0.02593 2.11241 A4 1.75650 -0.00219 0.00000 -0.05378 -0.05619 1.70031 A5 2.07134 0.00275 0.00000 0.01975 0.01924 2.09058 A6 2.05394 -0.00184 0.00000 -0.00553 -0.00482 2.04912 A7 1.74749 -0.00098 0.00000 -0.02838 -0.02610 1.72139 A8 1.63170 -0.00065 0.00000 0.04160 0.04120 1.67290 A9 2.05536 0.00084 0.00000 0.00540 0.00457 2.05994 A10 1.62933 0.00188 0.00000 0.01495 0.01359 1.64291 A11 2.11841 -0.00360 0.00000 -0.03105 -0.03114 2.08727 A12 2.10692 0.00371 0.00000 0.01832 0.01866 2.12558 A13 1.75357 -0.00004 0.00000 -0.02461 -0.02251 1.73106 A14 1.64719 -0.00337 0.00000 0.00370 0.00200 1.64919 A15 2.00076 0.00046 0.00000 0.01506 0.01503 2.01578 A16 2.05960 0.00256 0.00000 0.00644 0.00671 2.06631 A17 2.09782 -0.00122 0.00000 0.00678 0.00649 2.10431 A18 2.11726 -0.00139 0.00000 -0.01477 -0.01493 2.10233 A19 1.62517 -0.00254 0.00000 -0.04664 -0.04612 1.57905 A20 1.87745 0.00104 0.00000 -0.00539 -0.01138 1.86607 A21 1.66248 -0.00019 0.00000 0.03235 0.03703 1.69951 A22 2.17698 0.00044 0.00000 0.00953 0.01131 2.18829 A23 2.11524 0.00113 0.00000 0.01386 0.01396 2.12920 A24 1.87674 -0.00055 0.00000 -0.00951 -0.01130 1.86544 A25 1.81035 0.00132 0.00000 0.06367 0.05972 1.87007 A26 1.46889 -0.00030 0.00000 0.03107 0.03432 1.50321 A27 1.95836 -0.00200 0.00000 -0.10680 -0.10590 1.85246 A28 2.22362 -0.00125 0.00000 -0.01266 -0.01399 2.20963 A29 1.86315 0.00007 0.00000 0.00024 0.00172 1.86487 A30 2.06152 0.00156 0.00000 0.01227 0.01231 2.07384 A31 1.89176 0.00001 0.00000 0.02070 0.02075 1.91250 A32 1.90202 -0.00308 0.00000 -0.01192 -0.01148 1.89053 A33 1.97124 0.00508 0.00000 0.01471 0.01413 1.98536 A34 1.86318 0.00076 0.00000 -0.00790 -0.00799 1.85520 A35 1.93149 -0.00283 0.00000 -0.02104 -0.02186 1.90964 A36 1.90089 -0.00020 0.00000 0.00416 0.00514 1.90603 A37 1.95403 -0.00121 0.00000 0.00964 0.00950 1.96353 A38 1.95440 -0.00057 0.00000 -0.01196 -0.01156 1.94284 A39 1.85283 0.00135 0.00000 0.00957 0.00920 1.86204 A40 1.92436 0.00152 0.00000 -0.00228 -0.00346 1.92090 A41 1.90176 -0.00063 0.00000 0.00328 0.00446 1.90623 A42 1.87260 -0.00046 0.00000 -0.00820 -0.00818 1.86442 A43 2.34876 0.00128 0.00000 0.00880 0.00890 2.35766 A44 1.89724 -0.00018 0.00000 0.00527 0.00506 1.90230 A45 2.03702 -0.00110 0.00000 -0.01393 -0.01386 2.02317 A46 2.34751 0.00230 0.00000 0.00483 0.00589 2.35340 A47 1.89778 -0.00061 0.00000 0.00677 0.00450 1.90228 A48 2.03784 -0.00168 0.00000 -0.01142 -0.01035 2.02749 A49 1.87889 0.00145 0.00000 0.00920 0.00822 1.88711 D1 -1.10317 0.00012 0.00000 -0.02763 -0.02603 -1.12921 D2 -2.98561 0.00166 0.00000 0.03319 0.03412 -2.95149 D3 0.63692 -0.00239 0.00000 -0.01112 -0.01098 0.62594 D4 1.89166 -0.00079 0.00000 -0.04030 -0.03928 1.85238 D5 0.00922 0.00075 0.00000 0.02052 0.02087 0.03009 D6 -2.65143 -0.00329 0.00000 -0.02380 -0.02423 -2.67567 D7 0.06055 -0.00050 0.00000 -0.02015 -0.02006 0.04050 D8 3.06418 -0.00103 0.00000 -0.03386 -0.03466 3.02952 D9 -2.93668 0.00015 0.00000 -0.00516 -0.00420 -2.94087 D10 0.06695 -0.00039 0.00000 -0.01887 -0.01880 0.04815 D11 2.87059 0.00014 0.00000 0.15646 0.15487 3.02546 D12 0.63648 0.00046 0.00000 0.16845 0.16500 0.80148 D13 -1.28802 0.00090 0.00000 0.16778 0.16600 -1.12202 D14 -1.28371 0.00204 0.00000 0.15050 0.15112 -1.13259 D15 2.76536 0.00236 0.00000 0.16249 0.16125 2.92661 D16 0.84086 0.00280 0.00000 0.16182 0.16225 1.00311 D17 0.79340 0.00259 0.00000 0.16118 0.16066 0.95406 D18 -1.44071 0.00291 0.00000 0.17316 0.17079 -1.26992 D19 2.91797 0.00335 0.00000 0.17249 0.17179 3.08977 D20 -0.82543 0.00385 0.00000 0.03917 0.03839 -0.78704 D21 -2.99702 0.00321 0.00000 0.04396 0.04459 -2.95243 D22 1.24786 0.00325 0.00000 0.05440 0.05505 1.30291 D23 0.98864 0.00063 0.00000 -0.00039 -0.00418 0.98446 D24 -1.18295 -0.00002 0.00000 0.00439 0.00202 -1.18093 D25 3.06192 0.00002 0.00000 0.01483 0.01249 3.07441 D26 2.79266 -0.00070 0.00000 -0.00877 -0.01007 2.78259 D27 0.62107 -0.00135 0.00000 -0.00399 -0.00386 0.61720 D28 -1.41724 -0.00130 0.00000 0.00645 0.00660 -1.41064 D29 1.15550 -0.00068 0.00000 0.02380 0.02144 1.17695 D30 -1.84651 -0.00016 0.00000 0.03586 0.03425 -1.81226 D31 2.97794 -0.00030 0.00000 -0.00262 -0.00323 2.97471 D32 -0.02407 0.00022 0.00000 0.00943 0.00958 -0.01449 D33 -0.53935 0.00163 0.00000 0.00797 0.00792 -0.53142 D34 2.74183 0.00215 0.00000 0.02003 0.02073 2.76256 D35 -1.33381 -0.00357 0.00000 0.10235 0.10477 -1.22903 D36 2.73061 -0.00228 0.00000 0.10469 0.10356 2.83417 D37 0.67060 -0.00366 0.00000 0.08954 0.08820 0.75881 D38 2.80670 -0.00033 0.00000 0.13526 0.13773 2.94443 D39 0.58793 0.00096 0.00000 0.13759 0.13652 0.72445 D40 -1.47207 -0.00041 0.00000 0.12244 0.12116 -1.35091 D41 0.78111 0.00003 0.00000 0.12314 0.12568 0.90678 D42 -1.43766 0.00131 0.00000 0.12547 0.12446 -1.31320 D43 2.78552 -0.00006 0.00000 0.11032 0.10911 2.89462 D44 2.44503 0.00031 0.00000 0.02449 0.02375 2.46879 D45 -1.81672 -0.00043 0.00000 0.01998 0.01923 -1.79750 D46 0.29832 0.00050 0.00000 0.02656 0.02691 0.32523 D47 0.76027 -0.00039 0.00000 0.00207 0.00361 0.76388 D48 2.78170 -0.00112 0.00000 -0.00245 -0.00092 2.78078 D49 -1.38644 -0.00019 0.00000 0.00413 0.00676 -1.37968 D50 -1.04841 0.00123 0.00000 0.02487 0.02500 -1.02341 D51 0.97302 0.00049 0.00000 0.02035 0.02047 0.99349 D52 3.08807 0.00142 0.00000 0.02693 0.02815 3.11622 D53 0.39323 -0.00237 0.00000 -0.15107 -0.15471 0.23852 D54 2.01899 -0.00209 0.00000 -0.06498 -0.06808 1.95091 D55 -1.67799 -0.00077 0.00000 -0.06036 -0.06294 -1.74093 D56 -1.47061 -0.00008 0.00000 -0.08971 -0.09023 -1.56084 D57 0.15515 0.00021 0.00000 -0.00362 -0.00359 0.15155 D58 2.74135 0.00153 0.00000 0.00099 0.00155 2.74290 D59 2.16613 -0.00241 0.00000 -0.12067 -0.12215 2.04398 D60 -2.49130 -0.00212 0.00000 -0.03458 -0.03552 -2.52681 D61 0.09491 -0.00080 0.00000 -0.02997 -0.03037 0.06453 D62 -1.21352 0.00057 0.00000 -0.02550 -0.02889 -1.24241 D63 1.90688 0.00103 0.00000 -0.01689 -0.02075 1.88613 D64 0.47703 -0.00236 0.00000 -0.05818 -0.05785 0.41918 D65 -2.68575 -0.00191 0.00000 -0.04958 -0.04971 -2.73546 D66 -3.13863 -0.00035 0.00000 -0.02968 -0.02780 3.11676 D67 -0.01822 0.00011 0.00000 -0.02107 -0.01967 -0.03789 D68 1.01582 0.00050 0.00000 0.06763 0.07002 1.08584 D69 -2.11401 0.00061 0.00000 0.04838 0.05129 -2.06272 D70 2.98780 0.00112 0.00000 0.09014 0.08946 3.07725 D71 -0.14204 0.00123 0.00000 0.07088 0.07073 -0.07131 D72 -0.64864 0.00130 0.00000 0.08539 0.08463 -0.56401 D73 2.50471 0.00141 0.00000 0.06613 0.06590 2.57061 D74 0.34214 0.00081 0.00000 -0.03299 -0.03358 0.30856 D75 2.53036 0.00032 0.00000 -0.04322 -0.04432 2.48604 D76 -1.70196 0.00027 0.00000 -0.05254 -0.05360 -1.75557 D77 -1.78233 -0.00072 0.00000 -0.05479 -0.05425 -1.83657 D78 0.40590 -0.00121 0.00000 -0.06502 -0.06499 0.34091 D79 2.45675 -0.00126 0.00000 -0.07434 -0.07427 2.38249 D80 2.45782 0.00011 0.00000 -0.03553 -0.03518 2.42265 D81 -1.63714 -0.00039 0.00000 -0.04576 -0.04592 -1.68305 D82 0.41372 -0.00043 0.00000 -0.05508 -0.05520 0.35853 D83 -0.07135 0.00056 0.00000 0.06538 0.06434 -0.00701 D84 3.05334 0.00096 0.00000 0.07250 0.07099 3.12433 D85 0.13017 -0.00108 0.00000 -0.08329 -0.08267 0.04749 D86 -3.00204 -0.00102 0.00000 -0.09876 -0.09757 -3.09961 Item Value Threshold Converged? Maximum Force 0.039391 0.000450 NO RMS Force 0.003659 0.000300 NO Maximum Displacement 0.394829 0.001800 NO RMS Displacement 0.101207 0.001200 NO Predicted change in Energy=-1.173146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095574 0.215833 -0.189181 2 6 0 0.228932 -0.097065 0.253893 3 6 0 -0.542074 2.514371 0.250897 4 6 0 -1.482847 1.556396 -0.160097 5 1 0 -1.722762 -0.544821 -0.675498 6 1 0 -2.448087 1.869410 -0.585780 7 6 0 1.312965 0.972086 -1.318510 8 1 0 2.260435 0.772757 -0.813391 9 6 0 0.704764 2.242617 -1.446862 10 1 0 1.148351 3.208539 -1.183177 11 1 0 -0.769552 3.586771 0.132309 12 1 0 0.639227 -1.103603 0.082169 13 6 0 0.521975 2.192967 1.228821 14 1 0 1.475688 2.707028 0.930193 15 1 0 0.228966 2.625319 2.224924 16 6 0 0.779564 0.699778 1.386784 17 1 0 1.875504 0.511158 1.522591 18 1 0 0.267219 0.331763 2.320284 19 6 0 0.845111 0.153062 -2.462933 20 6 0 -0.207530 2.168029 -2.623174 21 8 0 1.058622 -0.981485 -2.857979 22 8 0 -1.003316 2.931758 -3.144371 23 8 0 -0.067514 0.912960 -3.229932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431270 0.000000 3 C 2.404851 2.722876 0.000000 4 C 1.395685 2.415679 1.404168 0.000000 5 H 1.099301 2.207569 3.407475 2.176766 0.000000 6 H 2.172763 3.426150 2.179194 1.100396 2.522431 7 C 2.765567 2.188759 2.877994 3.082192 3.453999 8 H 3.458698 2.454117 3.466984 3.879825 4.197723 9 C 2.988449 2.931398 2.123873 2.629127 3.775936 10 H 3.870338 3.719881 2.322923 3.271005 4.752761 11 H 3.401893 3.818691 1.102657 2.171800 4.316390 12 H 2.196377 1.100432 3.809681 3.411376 2.542693 13 C 2.921687 2.506114 1.480485 2.520640 4.020045 14 H 3.751059 3.142407 2.137738 3.356429 4.835582 15 H 3.658953 3.361002 2.122168 3.124296 4.719267 16 C 2.496800 1.490502 2.515892 2.871435 3.473279 17 H 3.441610 2.165809 3.387440 3.899036 4.346746 18 H 2.857982 2.110766 3.114658 3.273339 3.701774 19 C 2.990007 2.797031 3.855507 3.562554 3.205610 20 C 3.244073 3.687636 2.914130 2.840295 3.667277 21 O 3.632713 3.339810 4.944526 4.492045 3.562301 22 O 4.014712 4.715973 3.451783 3.320763 4.324297 23 O 3.284670 3.639377 3.860815 3.441085 3.374923 6 7 8 9 10 6 H 0.000000 7 C 3.935428 0.000000 8 H 4.839900 1.092051 0.000000 9 C 3.289561 1.414437 2.232014 0.000000 10 H 3.883878 2.246582 2.703055 1.095127 0.000000 11 H 2.506483 3.643945 4.241916 2.544433 2.356250 12 H 4.337795 2.593127 2.636487 3.679595 4.522706 13 C 3.495530 2.933447 3.034776 2.682378 2.690997 14 H 4.289031 2.844850 2.719801 2.541730 2.196587 15 H 3.954500 4.057605 4.097586 3.722211 3.577788 16 C 3.959391 2.770792 2.653126 3.227305 3.610344 17 H 4.998351 2.932706 2.381894 3.631286 3.889190 18 H 4.264089 3.839847 3.739960 4.246669 4.618059 19 C 4.161094 1.483035 2.260122 2.327733 3.326510 20 C 3.043064 2.333309 3.363473 1.490487 2.234874 21 O 5.058408 2.500219 2.949925 3.537132 4.513237 22 O 3.124474 3.541079 4.554868 2.504793 2.924476 23 O 3.684218 2.358549 3.358374 2.354515 3.307146 11 12 13 14 15 11 H 0.000000 12 H 4.897630 0.000000 13 C 2.193871 3.492268 0.000000 14 H 2.540014 3.992458 1.123835 0.000000 15 H 2.510073 4.320251 1.124724 1.799255 0.000000 16 C 3.508305 2.230224 1.523457 2.173044 2.171024 17 H 4.288194 2.492117 2.178721 2.309250 2.770205 18 H 4.056749 2.684740 2.172619 3.005767 2.295856 19 C 4.597040 2.845898 4.230210 4.293446 5.335512 20 C 3.149822 4.328909 3.920543 3.968647 4.889140 21 O 5.757865 2.972418 5.202602 5.303708 6.287548 22 O 3.349675 5.421498 4.690110 4.774729 5.517405 23 O 4.352791 3.941576 4.676151 4.786105 5.724992 16 17 18 19 20 16 C 0.000000 17 H 1.120314 0.000000 18 H 1.126656 1.804183 0.000000 19 C 3.888897 4.132112 4.821313 0.000000 20 C 4.382908 4.926624 5.294812 2.278997 0.000000 21 O 4.574115 4.699433 5.400495 1.220182 3.402604 22 O 5.356470 5.993951 6.183582 3.406199 1.219919 23 O 4.698623 5.150072 5.590593 1.413725 1.401057 21 22 23 21 O 0.000000 22 O 4.432502 0.000000 23 O 2.235051 2.226789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783035 -0.399786 1.545557 2 6 0 1.203016 -1.310747 0.524626 3 6 0 1.426845 1.358692 0.036727 4 6 0 0.928479 0.964356 1.288852 5 1 0 0.228534 -0.754828 2.425863 6 1 0 0.527527 1.711617 1.990073 7 6 0 -0.263767 -0.730514 -0.992786 8 1 0 0.226259 -1.374801 -1.725825 9 6 0 -0.282366 0.683365 -1.027871 10 1 0 0.067621 1.320889 -1.846635 11 1 0 1.402284 2.423589 -0.248310 12 1 0 0.945077 -2.377561 0.604162 13 6 0 2.377603 0.517001 -0.724489 14 1 0 2.130011 0.565366 -1.819644 15 1 0 3.406580 0.957416 -0.613829 16 6 0 2.404394 -0.938443 -0.275172 17 1 0 2.528199 -1.612074 -1.161737 18 1 0 3.299346 -1.105251 0.388597 19 6 0 -1.478197 -1.159082 -0.257341 20 6 0 -1.464965 1.119741 -0.232516 21 8 0 -1.970810 -2.233549 0.045472 22 8 0 -1.920483 2.198190 0.110490 23 8 0 -2.179445 -0.012374 0.180757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587763 0.8548990 0.6502391 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 468.4571458016 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) = -0.474803605225E-01 A.U. after 15 cycles Convg = 0.9210D-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 0.028257840 -0.000498102 0.010065774 2 6 -0.027141026 0.011968310 -0.014890758 3 6 -0.006247455 -0.003964169 -0.013664303 4 6 0.005157649 -0.005433691 0.004871289 5 1 0.001267237 0.000195314 0.000756534 6 1 0.000329978 0.000237289 -0.000141063 7 6 -0.004848198 -0.002141084 0.005912595 8 1 -0.000197759 -0.000945196 -0.000916425 9 6 -0.000465354 0.005843308 0.004943044 10 1 0.002633846 -0.000727239 -0.001195643 11 1 -0.001408716 0.000202879 -0.000198511 12 1 -0.000010689 0.001087489 -0.000022684 13 6 0.004597820 -0.002731721 0.007747788 14 1 0.000565780 0.000707223 0.001026570 15 1 -0.000277562 -0.000572284 0.000934563 16 6 -0.002361138 -0.000440718 -0.002704216 17 1 0.000253445 -0.000102321 -0.001223555 18 1 0.000775313 0.000338189 0.000756068 19 6 -0.002141618 -0.000320458 0.000234671 20 6 0.001342942 0.001579969 0.000478004 21 8 0.000654765 -0.000740507 -0.000628010 22 8 -0.001255566 0.002686388 -0.001053995 23 8 0.000518465 -0.006228868 -0.001087734 ------------------------------------------------------------------- Cartesian Forces: Max 0.028257840 RMS 0.006173436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030372468 RMS 0.002943382 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 --- -0.09535 -0.00364 0.00269 0.00605 0.00685 Eigenvalues --- 0.00770 0.01006 0.01441 0.01492 0.01758 Eigenvalues --- 0.01915 0.02224 0.02424 0.02644 0.02775 Eigenvalues --- 0.02917 0.03025 0.03269 0.03344 0.03561 Eigenvalues --- 0.03685 0.03878 0.03902 0.04116 0.04371 Eigenvalues --- 0.04543 0.05868 0.06329 0.06585 0.07016 Eigenvalues --- 0.07819 0.08649 0.09733 0.10085 0.10265 Eigenvalues --- 0.11518 0.13336 0.15048 0.15702 0.19323 Eigenvalues --- 0.20177 0.23486 0.27524 0.29538 0.31143 Eigenvalues --- 0.33567 0.35176 0.37612 0.39086 0.39822 Eigenvalues --- 0.39885 0.40128 0.40356 0.40542 0.40651 Eigenvalues --- 0.42563 0.43408 0.44512 0.47726 0.49296 Eigenvalues --- 0.68193 0.94487 0.95653 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.64349 0.58500 -0.14347 -0.13107 -0.11221 D73 R7 D34 D3 D20 1 0.10928 -0.10785 0.10096 -0.09718 0.08881 RFO step: Lambda0=2.509504683D-04 Lambda=-1.02525284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.08946522 RMS(Int)= 0.00345892 Iteration 2 RMS(Cart)= 0.00475420 RMS(Int)= 0.00110871 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00110868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70471 -0.03037 0.00000 -0.08672 -0.08772 2.61699 R2 2.63746 -0.00468 0.00000 0.00265 0.00044 2.63790 R3 2.07738 -0.00119 0.00000 0.00148 0.00148 2.07885 R4 4.13615 -0.00706 0.00000 -0.11757 -0.11704 4.01912 R5 2.07952 -0.00100 0.00000 0.00299 0.00299 2.08251 R6 2.81664 -0.00199 0.00000 0.00278 0.00347 2.82011 R7 2.65349 -0.00627 0.00000 -0.03282 -0.03391 2.61958 R8 4.01354 -0.00216 0.00000 0.17604 0.17564 4.18918 R9 2.08372 0.00051 0.00000 0.00151 0.00151 2.08523 R10 2.79771 0.00622 0.00000 0.04266 0.04370 2.84141 R11 2.07945 -0.00017 0.00000 0.00119 0.00119 2.08064 R12 2.06368 -0.00042 0.00000 0.00054 0.00054 2.06422 R13 2.67290 0.00016 0.00000 -0.01530 -0.01592 2.65697 R14 2.80253 0.00166 0.00000 0.01071 0.01046 2.81299 R15 2.06949 0.00014 0.00000 -0.00103 -0.00103 2.06846 R16 2.81661 0.00184 0.00000 0.00367 0.00345 2.82006 R17 2.12374 0.00053 0.00000 -0.00162 -0.00162 2.12212 R18 2.12542 0.00068 0.00000 0.00018 0.00018 2.12560 R19 2.87892 -0.00392 0.00000 -0.00309 -0.00116 2.87775 R20 2.11709 0.00012 0.00000 0.00166 0.00166 2.11875 R21 2.12907 0.00016 0.00000 -0.00064 -0.00064 2.12843 R22 2.30581 0.00101 0.00000 0.00154 0.00154 2.30735 R23 2.67155 -0.00166 0.00000 -0.01616 -0.01553 2.65603 R24 2.30531 0.00295 0.00000 0.00092 0.00092 2.30623 R25 2.64761 0.00474 0.00000 0.02508 0.02573 2.67334 A1 2.04914 0.00502 0.00000 0.00406 0.00427 2.05341 A2 2.11023 -0.00334 0.00000 0.00403 0.00395 2.11418 A3 2.11241 -0.00159 0.00000 -0.00934 -0.00969 2.10273 A4 1.70031 0.00073 0.00000 -0.01566 -0.01542 1.68489 A5 2.09058 -0.00032 0.00000 0.00989 0.00808 2.09865 A6 2.04912 0.00141 0.00000 0.02845 0.02869 2.07781 A7 1.72139 -0.00108 0.00000 -0.03826 -0.03697 1.68442 A8 1.67290 0.00127 0.00000 0.03097 0.02867 1.70157 A9 2.05994 -0.00146 0.00000 -0.02787 -0.02649 2.03345 A10 1.64291 -0.00130 0.00000 0.00103 0.00123 1.64415 A11 2.08727 0.00236 0.00000 -0.00094 -0.00213 2.08514 A12 2.12558 -0.00309 0.00000 -0.00218 -0.00201 2.12357 A13 1.73106 -0.00025 0.00000 0.00370 0.00539 1.73645 A14 1.64919 0.00236 0.00000 -0.01980 -0.02205 1.62714 A15 2.01578 0.00042 0.00000 0.00832 0.00935 2.02514 A16 2.06631 -0.00046 0.00000 0.00761 0.00762 2.07394 A17 2.10431 0.00052 0.00000 -0.00587 -0.00613 2.09818 A18 2.10233 -0.00012 0.00000 -0.00374 -0.00377 2.09856 A19 1.57905 0.00033 0.00000 -0.07685 -0.07666 1.50239 A20 1.86607 0.00058 0.00000 0.07001 0.06801 1.93408 A21 1.69951 -0.00151 0.00000 -0.00334 -0.00349 1.69602 A22 2.18829 0.00055 0.00000 0.02634 0.02615 2.21445 A23 2.12920 -0.00121 0.00000 -0.02655 -0.02732 2.10188 A24 1.86544 0.00082 0.00000 0.00720 0.00798 1.87342 A25 1.87007 -0.00280 0.00000 -0.05355 -0.05743 1.81264 A26 1.50321 0.00244 0.00000 0.07816 0.07939 1.58260 A27 1.85246 0.00090 0.00000 -0.03910 -0.03818 1.81428 A28 2.20963 0.00083 0.00000 -0.01255 -0.01269 2.19694 A29 1.86487 -0.00091 0.00000 -0.00156 -0.00212 1.86276 A30 2.07384 -0.00016 0.00000 0.01872 0.01949 2.09333 A31 1.91250 0.00084 0.00000 0.00657 0.00725 1.91976 A32 1.89053 0.00274 0.00000 -0.00108 -0.00107 1.88946 A33 1.98536 -0.00478 0.00000 -0.01571 -0.01685 1.96852 A34 1.85520 -0.00090 0.00000 -0.00056 -0.00076 1.85444 A35 1.90964 0.00194 0.00000 0.00885 0.00885 1.91848 A36 1.90603 0.00040 0.00000 0.00277 0.00340 1.90943 A37 1.96353 0.00146 0.00000 0.00800 0.00643 1.96996 A38 1.94284 -0.00027 0.00000 -0.01321 -0.01299 1.92985 A39 1.86204 -0.00057 0.00000 0.00845 0.00917 1.87121 A40 1.92090 -0.00063 0.00000 0.00267 0.00347 1.92437 A41 1.90623 -0.00034 0.00000 -0.00229 -0.00222 1.90400 A42 1.86442 0.00029 0.00000 -0.00395 -0.00417 1.86025 A43 2.35766 -0.00051 0.00000 -0.00884 -0.00844 2.34922 A44 1.90230 0.00094 0.00000 0.00191 0.00082 1.90312 A45 2.02317 -0.00042 0.00000 0.00719 0.00761 2.03078 A46 2.35340 -0.00110 0.00000 -0.00269 -0.00222 2.35118 A47 1.90228 0.00020 0.00000 0.00073 -0.00021 1.90207 A48 2.02749 0.00090 0.00000 0.00196 0.00243 2.02992 A49 1.88711 -0.00102 0.00000 -0.00432 -0.00451 1.88260 D1 -1.12921 -0.00126 0.00000 -0.04089 -0.03795 -1.16716 D2 -2.95149 -0.00035 0.00000 0.01148 0.01329 -2.93820 D3 0.62594 0.00093 0.00000 -0.00741 -0.00685 0.61909 D4 1.85238 -0.00078 0.00000 -0.05045 -0.04883 1.80354 D5 0.03009 0.00013 0.00000 0.00192 0.00241 0.03250 D6 -2.67567 0.00140 0.00000 -0.01696 -0.01773 -2.69340 D7 0.04050 0.00067 0.00000 -0.01686 -0.01682 0.02367 D8 3.02952 0.00018 0.00000 -0.03197 -0.03313 2.99638 D9 -2.94087 0.00036 0.00000 -0.00859 -0.00733 -2.94820 D10 0.04815 -0.00012 0.00000 -0.02369 -0.02364 0.02451 D11 3.02546 0.00084 0.00000 0.13110 0.13122 -3.12651 D12 0.80148 -0.00001 0.00000 0.11573 0.11887 0.92034 D13 -1.12202 -0.00047 0.00000 0.09174 0.09342 -1.02861 D14 -1.13259 0.00044 0.00000 0.12788 0.12765 -1.00494 D15 2.92661 -0.00042 0.00000 0.11251 0.11530 3.04191 D16 1.00311 -0.00088 0.00000 0.08852 0.08985 1.09296 D17 0.95406 -0.00100 0.00000 0.09853 0.09892 1.05299 D18 -1.26992 -0.00185 0.00000 0.08315 0.08657 -1.18334 D19 3.08977 -0.00231 0.00000 0.05916 0.06112 -3.13230 D20 -0.78704 -0.00109 0.00000 0.04451 0.04469 -0.74235 D21 -2.95243 -0.00115 0.00000 0.04508 0.04526 -2.90717 D22 1.30291 -0.00102 0.00000 0.05183 0.05179 1.35470 D23 0.98446 0.00075 0.00000 0.04958 0.04984 1.03430 D24 -1.18093 0.00069 0.00000 0.05014 0.05040 -1.13052 D25 3.07441 0.00081 0.00000 0.05689 0.05694 3.13135 D26 2.78259 -0.00011 0.00000 0.01666 0.01711 2.79970 D27 0.61720 -0.00017 0.00000 0.01723 0.01768 0.63488 D28 -1.41064 -0.00004 0.00000 0.02398 0.02421 -1.38643 D29 1.17695 0.00046 0.00000 -0.00961 -0.01267 1.16428 D30 -1.81226 0.00089 0.00000 0.00567 0.00386 -1.80840 D31 2.97471 -0.00012 0.00000 -0.00486 -0.00608 2.96863 D32 -0.01449 0.00030 0.00000 0.01042 0.01045 -0.00405 D33 -0.53142 -0.00102 0.00000 0.01359 0.01300 -0.51843 D34 2.76256 -0.00059 0.00000 0.02887 0.02952 2.79208 D35 -1.22903 0.00449 0.00000 0.13133 0.12796 -1.10107 D36 2.83417 0.00321 0.00000 0.12632 0.12544 2.95961 D37 0.75881 0.00259 0.00000 0.08708 0.08642 0.84523 D38 2.94443 0.00241 0.00000 0.13139 0.12888 3.07331 D39 0.72445 0.00113 0.00000 0.12639 0.12636 0.85081 D40 -1.35091 0.00052 0.00000 0.08714 0.08734 -1.26357 D41 0.90678 0.00150 0.00000 0.12659 0.12325 1.03003 D42 -1.31320 0.00022 0.00000 0.12158 0.12073 -1.19247 D43 2.89462 -0.00040 0.00000 0.08234 0.08171 2.97633 D44 2.46879 -0.00049 0.00000 0.02620 0.02587 2.49466 D45 -1.79750 0.00040 0.00000 0.02846 0.02829 -1.76921 D46 0.32523 -0.00027 0.00000 0.02084 0.02090 0.34613 D47 0.76388 0.00006 0.00000 0.03792 0.03865 0.80252 D48 2.78078 0.00096 0.00000 0.04018 0.04106 2.82184 D49 -1.37968 0.00028 0.00000 0.03257 0.03367 -1.34601 D50 -1.02341 -0.00093 0.00000 0.04223 0.04218 -0.98123 D51 0.99349 -0.00004 0.00000 0.04449 0.04459 1.03809 D52 3.11622 -0.00071 0.00000 0.03688 0.03720 -3.12977 D53 0.23852 0.00016 0.00000 -0.12951 -0.12883 0.10969 D54 1.95091 0.00148 0.00000 -0.07460 -0.07580 1.87511 D55 -1.74093 0.00086 0.00000 -0.05920 -0.06011 -1.80104 D56 -1.56084 -0.00099 0.00000 -0.09694 -0.09529 -1.65613 D57 0.15155 0.00033 0.00000 -0.04203 -0.04225 0.10930 D58 2.74290 -0.00029 0.00000 -0.02663 -0.02656 2.71633 D59 2.04398 -0.00099 0.00000 -0.10352 -0.10185 1.94213 D60 -2.52681 0.00033 0.00000 -0.04861 -0.04882 -2.57563 D61 0.06453 -0.00029 0.00000 -0.03321 -0.03313 0.03140 D62 -1.24241 0.00009 0.00000 0.04747 0.04614 -1.19627 D63 1.88613 0.00050 0.00000 0.07413 0.07250 1.95863 D64 0.41918 -0.00072 0.00000 -0.05137 -0.05062 0.36857 D65 -2.73546 -0.00031 0.00000 -0.02470 -0.02426 -2.75972 D66 3.11676 -0.00018 0.00000 -0.02831 -0.02803 3.08872 D67 -0.03789 0.00023 0.00000 -0.00165 -0.00167 -0.03956 D68 1.08584 0.00268 0.00000 0.13772 0.13924 1.22508 D69 -2.06272 0.00344 0.00000 0.13784 0.13950 -1.92323 D70 3.07725 -0.00051 0.00000 0.05801 0.05741 3.13466 D71 -0.07131 0.00025 0.00000 0.05813 0.05767 -0.01365 D72 -0.56401 -0.00067 0.00000 0.06100 0.06054 -0.50347 D73 2.57061 0.00008 0.00000 0.06112 0.06080 2.63141 D74 0.30856 -0.00151 0.00000 -0.05896 -0.05857 0.24999 D75 2.48604 -0.00127 0.00000 -0.06834 -0.06822 2.41782 D76 -1.75557 -0.00148 0.00000 -0.07293 -0.07257 -1.82814 D77 -1.83657 -0.00070 0.00000 -0.06308 -0.06269 -1.89926 D78 0.34091 -0.00046 0.00000 -0.07246 -0.07233 0.26857 D79 2.38249 -0.00067 0.00000 -0.07705 -0.07669 2.30580 D80 2.42265 -0.00093 0.00000 -0.06891 -0.06872 2.35393 D81 -1.68305 -0.00069 0.00000 -0.07829 -0.07837 -1.76142 D82 0.35853 -0.00090 0.00000 -0.08288 -0.08272 0.27581 D83 -0.00701 -0.00011 0.00000 0.03809 0.03769 0.03068 D84 3.12433 0.00021 0.00000 0.05889 0.05851 -3.10034 D85 0.04749 -0.00006 0.00000 -0.05905 -0.05860 -0.01111 D86 -3.09961 0.00052 0.00000 -0.05897 -0.05842 3.12516 Item Value Threshold Converged? Maximum Force 0.030372 0.000450 NO RMS Force 0.002943 0.000300 NO Maximum Displacement 0.438144 0.001800 NO RMS Displacement 0.089431 0.001200 NO Predicted change in Energy=-7.223921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026292 0.177129 -0.183209 2 6 0 0.262490 -0.071936 0.258182 3 6 0 -0.603158 2.493145 0.256452 4 6 0 -1.472027 1.499881 -0.167932 5 1 0 -1.618604 -0.605551 -0.679957 6 1 0 -2.433291 1.766108 -0.634143 7 6 0 1.260183 0.939744 -1.324376 8 1 0 2.187579 0.633646 -0.835048 9 6 0 0.773135 2.251240 -1.464473 10 1 0 1.304719 3.166225 -1.184598 11 1 0 -0.881025 3.552257 0.119742 12 1 0 0.726534 -1.057045 0.088893 13 6 0 0.475956 2.219186 1.267043 14 1 0 1.400461 2.802175 1.009186 15 1 0 0.129495 2.603922 2.265622 16 6 0 0.812090 0.738542 1.384301 17 1 0 1.921349 0.597597 1.466463 18 1 0 0.365228 0.333540 2.335554 19 6 0 0.697136 0.135515 -2.443322 20 6 0 -0.131669 2.248942 -2.651199 21 8 0 0.826766 -1.018869 -2.819390 22 8 0 -0.812576 3.091369 -3.213397 23 8 0 -0.156414 0.948867 -3.208414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384852 0.000000 3 C 2.395051 2.707210 0.000000 4 C 1.395917 2.379229 1.386221 0.000000 5 H 1.100082 2.168724 3.392626 2.171750 0.000000 6 H 2.169756 3.382585 2.161280 1.101026 2.508103 7 C 2.666799 2.126824 2.895533 3.019286 3.330259 8 H 3.310932 2.323568 3.526659 3.819440 4.005832 9 C 3.030101 2.936911 2.216818 2.699317 3.807510 10 H 3.920598 3.695070 2.483879 3.394205 4.798622 11 H 3.391809 3.802836 1.103458 2.155061 4.297780 12 H 2.160931 1.102015 3.794734 3.381937 2.508914 13 C 2.920612 2.512490 1.503607 2.524122 4.019594 14 H 3.768527 3.181116 2.162543 3.366417 4.855981 15 H 3.636199 3.347793 2.141452 3.115441 4.693934 16 C 2.480306 1.492340 2.520635 2.864656 3.460639 17 H 3.403938 2.158711 3.380882 3.873031 4.311143 18 H 2.881832 2.119066 3.150290 3.317123 3.729717 19 C 2.842542 2.744099 3.812868 3.426975 3.003545 20 C 3.344209 3.742503 2.955735 2.919634 3.774241 21 O 3.437104 3.269028 4.882594 4.319581 3.275337 22 O 4.209574 4.818104 3.527262 3.498938 4.553594 23 O 3.241009 3.637968 3.819643 3.358420 3.308672 6 7 8 9 10 6 H 0.000000 7 C 3.847214 0.000000 8 H 4.761857 1.092338 0.000000 9 C 3.347532 1.406011 2.239072 0.000000 10 H 4.029398 2.231309 2.704734 1.094581 0.000000 11 H 2.483587 3.673619 4.341226 2.634127 2.574451 12 H 4.298543 2.503853 2.418006 3.655115 4.448830 13 C 3.504784 2.994568 3.140442 2.747821 2.755771 14 H 4.297862 2.988953 2.953519 2.610757 2.225845 15 H 3.959603 4.115342 4.210921 3.801614 3.688002 16 C 3.957589 2.752854 2.613136 3.225722 3.568693 17 H 4.974019 2.888424 2.317138 3.555745 3.742488 18 H 4.324704 3.816218 3.669297 4.275999 4.615000 19 C 3.966300 1.488572 2.248578 2.332427 3.337476 20 C 3.098242 2.326308 3.359539 1.492312 2.248452 21 O 4.812418 2.501816 2.918944 3.540098 4.518407 22 O 3.321985 3.534717 4.549493 2.505800 2.933354 23 O 3.532552 2.357208 3.350603 2.366764 3.338775 11 12 13 14 15 11 H 0.000000 12 H 4.881687 0.000000 13 C 2.221435 3.490633 0.000000 14 H 2.561036 4.024263 1.122976 0.000000 15 H 2.554465 4.300848 1.124819 1.798135 0.000000 16 C 3.518912 2.215747 1.522840 2.178410 2.173087 17 H 4.289169 2.462341 2.181394 2.310973 2.806196 18 H 4.101599 2.666787 2.170170 2.987494 2.283659 19 C 4.553462 2.799138 4.261152 4.418773 5.346906 20 C 3.152504 4.378831 3.965188 4.006483 4.936532 21 O 5.696511 2.910260 5.225611 5.439439 6.282369 22 O 3.365549 5.521170 4.742927 4.776125 5.580749 23 O 4.287112 3.959232 4.695032 4.862794 5.725909 16 17 18 19 20 16 C 0.000000 17 H 1.121192 0.000000 18 H 1.126319 1.801820 0.000000 19 C 3.876539 4.122940 4.794479 0.000000 20 C 4.411037 4.888452 5.365014 2.279628 0.000000 21 O 4.556285 4.709524 5.349344 1.220997 3.409615 22 O 5.414255 5.966099 6.307432 3.407246 1.220404 23 O 4.698433 5.127862 5.602350 1.405509 1.414672 21 22 23 21 O 0.000000 22 O 4.442605 0.000000 23 O 2.233823 2.240734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800766 -0.597758 1.446553 2 6 0 1.269240 -1.303376 0.350901 3 6 0 1.361402 1.400421 0.251046 4 6 0 0.864455 0.795759 1.395177 5 1 0 0.249921 -1.101716 2.254500 6 1 0 0.382036 1.401727 2.177694 7 6 0 -0.232793 -0.661107 -1.010999 8 1 0 0.269800 -1.293032 -1.746712 9 6 0 -0.326025 0.741720 -1.026836 10 1 0 0.012636 1.398010 -1.834735 11 1 0 1.266111 2.492999 0.129343 12 1 0 1.068188 -2.382960 0.258628 13 6 0 2.390592 0.727348 -0.614156 14 1 0 2.188817 0.951531 -1.695869 15 1 0 3.395051 1.176982 -0.381540 16 6 0 2.448461 -0.779031 -0.398483 17 1 0 2.557848 -1.307953 -1.381004 18 1 0 3.365525 -1.029752 0.205444 19 6 0 -1.404971 -1.175069 -0.250941 20 6 0 -1.538702 1.100575 -0.234604 21 8 0 -1.830663 -2.286982 0.019740 22 8 0 -2.081326 2.148168 0.077633 23 8 0 -2.156823 -0.086527 0.223666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646511 0.8534028 0.6475724 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 468.5451359036 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) = -0.492951381527E-01 A.U. after 15 cycles Convg = 0.8979D-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 -0.005547252 -0.002589796 -0.001946167 2 6 0.004423340 -0.005911996 0.007881140 3 6 0.007324089 0.002946575 0.005225270 4 6 -0.004198713 0.005381040 0.001060386 5 1 -0.000301333 -0.000244573 -0.000589111 6 1 -0.000409514 -0.000269343 -0.000015300 7 6 0.004547534 0.001561485 -0.003209427 8 1 0.002929186 0.001987110 -0.001467822 9 6 0.002389362 -0.002600688 -0.002933574 10 1 -0.004010613 -0.000832392 0.002956346 11 1 0.001986849 -0.000748564 -0.000129461 12 1 -0.000325056 -0.001567782 0.001184577 13 6 -0.006940775 0.000178067 -0.006683956 14 1 -0.000812197 0.000211662 -0.000317566 15 1 -0.000880428 -0.000538829 -0.000591038 16 6 0.000075817 0.001595809 -0.001133344 17 1 0.000159757 0.000568860 -0.000646468 18 1 0.000239772 -0.000180184 -0.000030682 19 6 -0.000501221 -0.000680513 -0.000972913 20 6 -0.000498498 -0.001324173 0.001878421 21 8 -0.000059379 -0.000317717 0.000186928 22 8 0.000923709 -0.001661389 0.000113410 23 8 -0.000514436 0.005037331 0.000180354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881140 RMS 0.002786060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009348790 RMS 0.001600857 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 --- -0.09551 -0.00335 0.00307 0.00618 0.00742 Eigenvalues --- 0.00849 0.01034 0.01450 0.01512 0.01770 Eigenvalues --- 0.02016 0.02393 0.02609 0.02637 0.02754 Eigenvalues --- 0.02988 0.03145 0.03262 0.03430 0.03603 Eigenvalues --- 0.03688 0.03873 0.03891 0.04166 0.04399 Eigenvalues --- 0.04804 0.05822 0.06323 0.06575 0.07014 Eigenvalues --- 0.07810 0.08601 0.09706 0.10072 0.10236 Eigenvalues --- 0.11494 0.13335 0.15021 0.15627 0.19382 Eigenvalues --- 0.20146 0.24017 0.27428 0.29485 0.31040 Eigenvalues --- 0.33450 0.35235 0.37977 0.39069 0.39813 Eigenvalues --- 0.39885 0.40128 0.40360 0.40563 0.40662 Eigenvalues --- 0.42542 0.43526 0.44697 0.47677 0.49261 Eigenvalues --- 0.68298 0.94499 0.95665 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D73 1 0.62924 0.59898 -0.14505 -0.13498 0.11791 D6 R7 D34 D3 D20 1 -0.11418 -0.11194 0.10344 -0.09788 0.09360 RFO step: Lambda0=2.016337807D-04 Lambda=-6.46842012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.08259726 RMS(Int)= 0.00290412 Iteration 2 RMS(Cart)= 0.00357444 RMS(Int)= 0.00116928 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00116928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61699 0.00773 0.00000 0.01265 0.01346 2.63045 R2 2.63790 0.00526 0.00000 0.00536 0.00741 2.64531 R3 2.07885 0.00060 0.00000 0.00070 0.00070 2.07956 R4 4.01912 0.00746 0.00000 0.12280 0.12306 4.14218 R5 2.08251 0.00108 0.00000 0.00185 0.00185 2.08436 R6 2.82011 -0.00119 0.00000 -0.00848 -0.00895 2.81116 R7 2.61958 0.00188 0.00000 0.01738 0.01848 2.63806 R8 4.18918 -0.00089 0.00000 -0.18747 -0.18741 4.00177 R9 2.08523 -0.00120 0.00000 -0.00053 -0.00053 2.08470 R10 2.84141 -0.00935 0.00000 -0.03069 -0.03232 2.80909 R11 2.08064 0.00030 0.00000 -0.00061 -0.00061 2.08002 R12 2.06422 0.00127 0.00000 0.00344 0.00344 2.06766 R13 2.65697 -0.00057 0.00000 0.00393 0.00425 2.66123 R14 2.81299 0.00088 0.00000 0.00161 0.00194 2.81493 R15 2.06846 -0.00189 0.00000 -0.00187 -0.00187 2.06659 R16 2.82006 -0.00225 0.00000 -0.01217 -0.01261 2.80745 R17 2.12212 -0.00049 0.00000 -0.00082 -0.00082 2.12129 R18 2.12560 -0.00044 0.00000 0.00099 0.00099 2.12659 R19 2.87775 0.00064 0.00000 -0.00201 -0.00455 2.87320 R20 2.11875 0.00004 0.00000 0.00099 0.00099 2.11974 R21 2.12843 -0.00006 0.00000 -0.00034 -0.00034 2.12810 R22 2.30735 0.00024 0.00000 -0.00071 -0.00071 2.30664 R23 2.65603 0.00146 0.00000 0.01580 0.01619 2.67222 R24 2.30623 -0.00171 0.00000 0.00102 0.00102 2.30725 R25 2.67334 -0.00331 0.00000 -0.01495 -0.01502 2.65832 A1 2.05341 -0.00138 0.00000 0.00555 0.00414 2.05755 A2 2.11418 0.00081 0.00000 -0.00654 -0.00587 2.10832 A3 2.10273 0.00052 0.00000 0.00064 0.00137 2.10410 A4 1.68489 0.00120 0.00000 -0.00133 -0.00349 1.68140 A5 2.09865 0.00036 0.00000 0.00463 0.00576 2.10441 A6 2.07781 -0.00167 0.00000 0.00350 0.00359 2.08140 A7 1.68442 0.00096 0.00000 0.01699 0.01814 1.70255 A8 1.70157 -0.00237 0.00000 -0.02580 -0.02498 1.67659 A9 2.03345 0.00137 0.00000 -0.00415 -0.00535 2.02809 A10 1.64415 0.00210 0.00000 0.06308 0.06147 1.70562 A11 2.08514 -0.00030 0.00000 0.00661 0.00738 2.09252 A12 2.12357 0.00037 0.00000 -0.01177 -0.01199 2.11158 A13 1.73645 -0.00023 0.00000 -0.02093 -0.01999 1.71645 A14 1.62714 -0.00189 0.00000 -0.00972 -0.00952 1.61762 A15 2.02514 -0.00009 0.00000 -0.00665 -0.00779 2.01735 A16 2.07394 -0.00064 0.00000 -0.01133 -0.01247 2.06146 A17 2.09818 -0.00008 0.00000 0.00379 0.00434 2.10252 A18 2.09856 0.00070 0.00000 0.00762 0.00820 2.10676 A19 1.50239 0.00186 0.00000 0.07260 0.07206 1.57445 A20 1.93408 -0.00213 0.00000 -0.07394 -0.07591 1.85817 A21 1.69602 0.00092 0.00000 0.03337 0.03426 1.73028 A22 2.21445 -0.00103 0.00000 -0.02269 -0.01918 2.19526 A23 2.10188 0.00111 0.00000 0.01799 0.01542 2.11730 A24 1.87342 -0.00031 0.00000 -0.00953 -0.01108 1.86234 A25 1.81264 0.00298 0.00000 0.08526 0.08389 1.89654 A26 1.58260 -0.00261 0.00000 -0.01482 -0.01432 1.56827 A27 1.81428 -0.00109 0.00000 -0.07821 -0.07796 1.73632 A28 2.19694 -0.00020 0.00000 -0.00952 -0.00831 2.18863 A29 1.86276 0.00035 0.00000 0.01133 0.01181 1.87456 A30 2.09333 0.00030 0.00000 -0.00038 -0.00203 2.09130 A31 1.91976 -0.00139 0.00000 -0.00102 -0.00084 1.91891 A32 1.88946 -0.00164 0.00000 -0.00288 -0.00217 1.88729 A33 1.96852 0.00358 0.00000 0.01457 0.01319 1.98171 A34 1.85444 0.00086 0.00000 0.00146 0.00122 1.85566 A35 1.91848 -0.00096 0.00000 -0.00249 -0.00282 1.91567 A36 1.90943 -0.00062 0.00000 -0.01052 -0.00939 1.90004 A37 1.96996 -0.00023 0.00000 0.00718 0.00623 1.97619 A38 1.92985 -0.00009 0.00000 -0.00253 -0.00190 1.92795 A39 1.87121 0.00022 0.00000 -0.00295 -0.00301 1.86820 A40 1.92437 0.00021 0.00000 -0.00830 -0.00912 1.91525 A41 1.90400 -0.00023 0.00000 0.00524 0.00665 1.91066 A42 1.86025 0.00012 0.00000 0.00139 0.00125 1.86150 A43 2.34922 0.00049 0.00000 0.00247 0.00236 2.35158 A44 1.90312 -0.00136 0.00000 -0.00152 -0.00132 1.90180 A45 2.03078 0.00086 0.00000 -0.00099 -0.00108 2.02970 A46 2.35118 0.00045 0.00000 0.00021 0.00065 2.35183 A47 1.90207 0.00092 0.00000 -0.00007 -0.00108 1.90099 A48 2.02992 -0.00137 0.00000 -0.00022 0.00025 2.03017 A49 1.88260 0.00041 0.00000 0.00135 0.00119 1.88379 D1 -1.16716 0.00151 0.00000 0.01782 0.01790 -1.14926 D2 -2.93820 -0.00045 0.00000 -0.00252 -0.00279 -2.94099 D3 0.61909 -0.00094 0.00000 -0.01229 -0.01251 0.60657 D4 1.80354 0.00127 0.00000 0.01560 0.01571 1.81925 D5 0.03250 -0.00069 0.00000 -0.00474 -0.00498 0.02753 D6 -2.69340 -0.00118 0.00000 -0.01451 -0.01470 -2.70810 D7 0.02367 -0.00012 0.00000 -0.00105 -0.00110 0.02257 D8 2.99638 -0.00020 0.00000 0.00023 0.00013 2.99651 D9 -2.94820 0.00009 0.00000 0.00190 0.00182 -2.94638 D10 0.02451 0.00001 0.00000 0.00318 0.00305 0.02756 D11 -3.12651 -0.00108 0.00000 0.08100 0.07855 -3.04797 D12 0.92034 -0.00031 0.00000 0.09019 0.08707 1.00742 D13 -1.02861 0.00023 0.00000 0.10662 0.10647 -0.92214 D14 -1.00494 -0.00027 0.00000 0.08897 0.08752 -0.91742 D15 3.04191 0.00051 0.00000 0.09816 0.09604 3.13796 D16 1.09296 0.00104 0.00000 0.11458 0.11544 1.20840 D17 1.05299 0.00087 0.00000 0.08312 0.08059 1.13358 D18 -1.18334 0.00164 0.00000 0.09231 0.08912 -1.09423 D19 -3.13230 0.00218 0.00000 0.10874 0.10852 -3.02378 D20 -0.74235 0.00086 0.00000 0.06656 0.06563 -0.67672 D21 -2.90717 0.00081 0.00000 0.07408 0.07447 -2.83270 D22 1.35470 0.00059 0.00000 0.07543 0.07567 1.43037 D23 1.03430 0.00044 0.00000 0.05053 0.04759 1.08188 D24 -1.13052 0.00040 0.00000 0.05805 0.05642 -1.07410 D25 3.13135 0.00017 0.00000 0.05940 0.05762 -3.09422 D26 2.79970 0.00059 0.00000 0.05517 0.05382 2.85353 D27 0.63488 0.00054 0.00000 0.06269 0.06266 0.69754 D28 -1.38643 0.00032 0.00000 0.06404 0.06386 -1.32257 D29 1.16428 -0.00093 0.00000 -0.01586 -0.01686 1.14742 D30 -1.80840 -0.00077 0.00000 -0.01676 -0.01770 -1.82610 D31 2.96863 0.00000 0.00000 -0.00117 -0.00090 2.96773 D32 -0.00405 0.00016 0.00000 -0.00207 -0.00175 -0.00579 D33 -0.51843 -0.00006 0.00000 -0.04235 -0.04193 -0.56036 D34 2.79208 0.00010 0.00000 -0.04325 -0.04277 2.74931 D35 -1.10107 -0.00114 0.00000 0.09275 0.09634 -1.00473 D36 2.95961 -0.00070 0.00000 0.09017 0.09126 3.05088 D37 0.84523 -0.00006 0.00000 0.10779 0.10687 0.95210 D38 3.07331 -0.00129 0.00000 0.07477 0.07784 -3.13203 D39 0.85081 -0.00085 0.00000 0.07219 0.07276 0.92357 D40 -1.26357 -0.00021 0.00000 0.08981 0.08837 -1.17520 D41 1.03003 -0.00076 0.00000 0.08680 0.09045 1.12048 D42 -1.19247 -0.00032 0.00000 0.08422 0.08537 -1.10710 D43 2.97633 0.00032 0.00000 0.10184 0.10098 3.07732 D44 2.49466 0.00120 0.00000 0.10232 0.10146 2.59612 D45 -1.76921 0.00055 0.00000 0.10190 0.10124 -1.66797 D46 0.34613 0.00092 0.00000 0.09598 0.09633 0.44245 D47 0.80252 -0.00015 0.00000 0.03540 0.03663 0.83915 D48 2.82184 -0.00079 0.00000 0.03497 0.03640 2.85825 D49 -1.34601 -0.00042 0.00000 0.02906 0.03150 -1.31452 D50 -0.98123 0.00109 0.00000 0.06501 0.06500 -0.91623 D51 1.03809 0.00045 0.00000 0.06458 0.06478 1.10287 D52 -3.12977 0.00082 0.00000 0.05866 0.05987 -3.06990 D53 0.10969 -0.00008 0.00000 -0.10773 -0.10830 0.00139 D54 1.87511 -0.00120 0.00000 -0.06369 -0.06389 1.81122 D55 -1.80104 -0.00021 0.00000 -0.05993 -0.06065 -1.86169 D56 -1.65613 -0.00027 0.00000 -0.13222 -0.13273 -1.78886 D57 0.10930 -0.00139 0.00000 -0.08818 -0.08832 0.02098 D58 2.71633 -0.00040 0.00000 -0.08442 -0.08508 2.63125 D59 1.94213 -0.00008 0.00000 -0.10529 -0.10528 1.83685 D60 -2.57563 -0.00120 0.00000 -0.06125 -0.06087 -2.63650 D61 0.03140 -0.00021 0.00000 -0.05749 -0.05763 -0.02623 D62 -1.19627 -0.00158 0.00000 -0.03578 -0.03754 -1.23381 D63 1.95863 -0.00174 0.00000 -0.03234 -0.03451 1.92411 D64 0.36857 0.00126 0.00000 0.07067 0.07077 0.43933 D65 -2.75972 0.00110 0.00000 0.07410 0.07380 -2.68592 D66 3.08872 0.00045 0.00000 0.03373 0.03442 3.12315 D67 -0.03956 0.00029 0.00000 0.03716 0.03745 -0.00211 D68 1.22508 -0.00222 0.00000 0.01021 0.01197 1.23705 D69 -1.92323 -0.00288 0.00000 -0.00658 -0.00428 -1.92751 D70 3.13466 0.00077 0.00000 0.07706 0.07641 -3.07212 D71 -0.01365 0.00011 0.00000 0.06027 0.06015 0.04651 D72 -0.50347 0.00150 0.00000 0.07688 0.07678 -0.42668 D73 2.63141 0.00083 0.00000 0.06010 0.06053 2.69194 D74 0.24999 0.00017 0.00000 -0.09689 -0.09736 0.15263 D75 2.41782 0.00005 0.00000 -0.10125 -0.10225 2.31557 D76 -1.82814 0.00018 0.00000 -0.10126 -0.10209 -1.93023 D77 -1.89926 0.00014 0.00000 -0.10404 -0.10356 -2.00282 D78 0.26857 0.00002 0.00000 -0.10840 -0.10845 0.16013 D79 2.30580 0.00016 0.00000 -0.10840 -0.10829 2.19751 D80 2.35393 0.00001 0.00000 -0.09829 -0.09807 2.25587 D81 -1.76142 -0.00011 0.00000 -0.10265 -0.10295 -1.86437 D82 0.27581 0.00002 0.00000 -0.10266 -0.10280 0.17301 D83 0.03068 -0.00020 0.00000 0.00143 0.00055 0.03123 D84 -3.10034 -0.00032 0.00000 0.00413 0.00292 -3.09742 D85 -0.01111 0.00004 0.00000 -0.03726 -0.03642 -0.04753 D86 3.12516 -0.00048 0.00000 -0.05057 -0.04930 3.07587 Item Value Threshold Converged? Maximum Force 0.009349 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.279887 0.001800 NO RMS Displacement 0.082496 0.001200 NO Predicted change in Energy=-4.573941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028998 0.127151 -0.140667 2 6 0 0.265461 -0.098539 0.318721 3 6 0 -0.594997 2.465501 0.165586 4 6 0 -1.478923 1.451077 -0.206484 5 1 0 -1.616531 -0.686486 -0.592109 6 1 0 -2.439074 1.690897 -0.688292 7 6 0 1.289841 0.879806 -1.354037 8 1 0 2.256868 0.560966 -0.953554 9 6 0 0.811900 2.203839 -1.395372 10 1 0 1.357568 3.085451 -1.047600 11 1 0 -0.855099 3.519885 -0.028368 12 1 0 0.732808 -1.092096 0.213704 13 6 0 0.428283 2.240227 1.220028 14 1 0 1.340201 2.859245 1.007148 15 1 0 0.013010 2.614387 2.196728 16 6 0 0.823652 0.780925 1.380761 17 1 0 1.941372 0.692925 1.415477 18 1 0 0.438654 0.393980 2.365770 19 6 0 0.642991 0.155654 -2.483677 20 6 0 -0.097511 2.311693 -2.565187 21 8 0 0.702225 -0.982432 -2.920905 22 8 0 -0.718787 3.222425 -3.089865 23 8 0 -0.206848 1.049145 -3.175825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391976 0.000000 3 C 2.397922 2.708901 0.000000 4 C 1.399837 2.391658 1.396001 0.000000 5 H 1.100455 2.171909 3.398920 2.176423 0.000000 6 H 2.175663 3.395684 2.174797 1.100701 2.517495 7 C 2.723191 2.191947 2.894185 3.051112 3.388334 8 H 3.412608 2.453433 3.607335 3.912358 4.085340 9 C 3.045623 2.921927 2.117645 2.688490 3.859598 10 H 3.907654 3.632812 2.380897 3.379990 4.824961 11 H 3.399043 3.803829 1.103175 2.168144 4.311745 12 H 2.171659 1.102995 3.797616 3.396475 2.516594 13 C 2.905210 2.511711 1.486506 2.509010 4.003843 14 H 3.794064 3.221411 2.146685 3.376878 4.885908 15 H 3.568689 3.309171 2.125412 3.058526 4.618309 16 C 2.484849 1.487603 2.515356 2.875813 3.464102 17 H 3.400703 2.153594 3.337278 3.860566 4.311827 18 H 2.916749 2.112576 3.193814 3.378024 3.760351 19 C 2.878551 2.839116 3.726474 3.371386 3.064747 20 C 3.393845 3.775962 2.779976 2.865734 3.897376 21 O 3.458038 3.386326 4.805981 4.248229 3.299622 22 O 4.286574 4.859630 3.344580 3.468337 4.724862 23 O 3.276917 3.708383 3.649898 3.255258 3.416901 6 7 8 9 10 6 H 0.000000 7 C 3.873745 0.000000 8 H 4.837250 1.094160 0.000000 9 C 3.366290 1.408262 2.232077 0.000000 10 H 4.060588 2.227861 2.681532 1.093590 0.000000 11 H 2.507923 3.650779 4.392665 2.525780 2.474563 12 H 4.315030 2.580018 2.533351 3.668592 4.408301 13 C 3.487863 3.036254 3.299712 2.643635 2.592317 14 H 4.303775 3.081544 3.157011 2.545735 2.067235 15 H 3.897293 4.152952 4.379009 3.702696 3.543360 16 C 3.969183 2.776010 2.748002 3.119573 3.390110 17 H 4.960857 2.851250 2.393587 3.385180 3.483067 18 H 4.392108 3.846753 3.788364 4.190596 4.442917 19 C 3.883233 1.489597 2.260566 2.325510 3.340157 20 C 3.064480 2.332795 3.347463 1.485640 2.240318 21 O 4.690310 2.503656 2.944395 3.534346 4.526193 22 O 3.327539 3.540558 4.527881 2.500365 2.915623 23 O 3.403307 2.363824 3.353611 2.353971 3.335159 11 12 13 14 15 11 H 0.000000 12 H 4.883689 0.000000 13 C 2.200701 3.494253 0.000000 14 H 2.515567 4.075731 1.122540 0.000000 15 H 2.554327 4.264800 1.125341 1.799025 0.000000 16 C 3.507955 2.208729 1.520432 2.173896 2.164377 17 H 4.230442 2.468033 2.172966 2.284969 2.832129 18 H 4.144511 2.631793 2.172893 2.955702 2.267148 19 C 4.426157 2.973350 4.255464 4.470052 5.324325 20 C 2.910175 4.471850 3.822226 3.889525 4.772805 21 O 5.573409 3.136675 5.254322 5.531283 6.293035 22 O 3.078933 5.624569 4.566799 4.599657 5.371526 23 O 4.053551 4.117860 4.598434 4.813220 5.600236 16 17 18 19 20 16 C 0.000000 17 H 1.121717 0.000000 18 H 1.126141 1.802939 0.000000 19 C 3.918863 4.144618 4.859598 0.000000 20 C 4.331546 4.756379 5.317841 2.281116 0.000000 21 O 4.650645 4.811082 5.469269 1.220621 3.408427 22 O 5.322267 5.811447 6.253297 3.409836 1.220943 23 O 4.679353 5.081515 5.617400 1.414079 1.406721 21 22 23 21 O 0.000000 22 O 4.441693 0.000000 23 O 2.240246 2.234417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851142 -0.720416 1.430585 2 6 0 1.341888 -1.345234 0.287621 3 6 0 1.248884 1.361977 0.310106 4 6 0 0.816188 0.678876 1.448071 5 1 0 0.354929 -1.302366 2.221855 6 1 0 0.313699 1.214368 2.268008 7 6 0 -0.265076 -0.693666 -1.053185 8 1 0 0.153725 -1.304580 -1.858527 9 6 0 -0.276423 0.713829 -1.008137 10 1 0 0.117238 1.375684 -1.784615 11 1 0 1.082647 2.449236 0.225094 12 1 0 1.217817 -2.431927 0.145136 13 6 0 2.325829 0.807888 -0.551796 14 1 0 2.161740 1.119583 -1.617637 15 1 0 3.301454 1.269879 -0.233818 16 6 0 2.449390 -0.705413 -0.472006 17 1 0 2.515146 -1.135132 -1.506059 18 1 0 3.408657 -0.976642 0.051859 19 6 0 -1.437588 -1.156897 -0.259756 20 6 0 -1.469100 1.123703 -0.222864 21 8 0 -1.910812 -2.247448 0.017146 22 8 0 -1.981547 2.193406 0.066679 23 8 0 -2.124872 -0.029205 0.245783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562861 0.8663058 0.6564804 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 469.3226484316 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) = -0.502218303034E-01 A.U. after 15 cycles Convg = 0.6409D-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 -0.002136703 0.004128815 -0.002146208 2 6 0.003455582 -0.001914537 -0.002432869 3 6 -0.001046481 0.001023827 -0.003754483 4 6 0.001103994 -0.003368351 0.001996078 5 1 -0.000325609 0.000288258 0.000108917 6 1 0.000252993 -0.000095887 0.000267484 7 6 -0.002702821 -0.003537660 0.001980980 8 1 -0.002542170 -0.000838531 0.000534807 9 6 0.002563717 0.004374088 -0.000751283 10 1 0.000945175 0.001024411 -0.000882511 11 1 -0.001030976 -0.000034947 -0.000163749 12 1 -0.000923237 0.000341130 -0.000351697 13 6 -0.000054733 -0.000338927 0.006984039 14 1 0.000414994 0.000849140 0.001559471 15 1 -0.000464115 0.000240897 0.000363394 16 6 0.002268427 -0.000079356 -0.000569065 17 1 0.000290036 -0.000339570 -0.000420339 18 1 0.000212711 0.000314571 0.000449316 19 6 0.000320523 0.001162024 -0.000252521 20 6 -0.001535574 -0.000455396 -0.003051350 21 8 -0.000818182 0.001025984 0.000051347 22 8 -0.000594486 -0.000212550 0.000510030 23 8 0.002346935 -0.003557433 -0.000029790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984039 RMS 0.001849455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005793776 RMS 0.001117878 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 --- -0.09525 -0.00174 0.00339 0.00691 0.00769 Eigenvalues --- 0.00917 0.01036 0.01451 0.01523 0.01776 Eigenvalues --- 0.02028 0.02390 0.02632 0.02706 0.02764 Eigenvalues --- 0.03023 0.03212 0.03261 0.03542 0.03617 Eigenvalues --- 0.03717 0.03874 0.03904 0.04184 0.04397 Eigenvalues --- 0.05399 0.05795 0.06325 0.06573 0.07019 Eigenvalues --- 0.07790 0.08625 0.09708 0.10066 0.10210 Eigenvalues --- 0.11465 0.13281 0.15003 0.15606 0.19335 Eigenvalues --- 0.20159 0.24416 0.27400 0.29469 0.30994 Eigenvalues --- 0.33363 0.35221 0.37943 0.39059 0.39807 Eigenvalues --- 0.39884 0.40126 0.40356 0.40586 0.40692 Eigenvalues --- 0.42535 0.43523 0.44699 0.47764 0.49075 Eigenvalues --- 0.68164 0.94508 0.95663 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D73 1 0.62190 0.60684 -0.14582 -0.13060 0.11645 R7 D6 D34 D3 D20 1 -0.11428 -0.11387 0.10440 -0.09749 0.09153 RFO step: Lambda0=1.502925765D-05 Lambda=-3.71176293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09133199 RMS(Int)= 0.00919550 Iteration 2 RMS(Cart)= 0.00903627 RMS(Int)= 0.00144860 Iteration 3 RMS(Cart)= 0.00012065 RMS(Int)= 0.00144397 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00144397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63045 0.00129 0.00000 0.01945 0.01939 2.64985 R2 2.64531 -0.00375 0.00000 -0.00988 -0.01054 2.63476 R3 2.07956 -0.00008 0.00000 -0.00013 -0.00013 2.07943 R4 4.14218 -0.00307 0.00000 -0.09107 -0.09077 4.05141 R5 2.08436 -0.00066 0.00000 -0.00043 -0.00043 2.08392 R6 2.81116 0.00258 0.00000 -0.00630 -0.00451 2.80666 R7 2.63806 -0.00010 0.00000 0.00500 0.00444 2.64250 R8 4.00177 0.00323 0.00000 0.11062 0.10978 4.11155 R9 2.08470 0.00024 0.00000 -0.00130 -0.00130 2.08340 R10 2.80909 0.00579 0.00000 0.02120 0.02069 2.82978 R11 2.08002 -0.00036 0.00000 -0.00079 -0.00079 2.07923 R12 2.06766 -0.00181 0.00000 -0.00330 -0.00330 2.06436 R13 2.66123 0.00306 0.00000 0.00690 0.00511 2.66634 R14 2.81493 -0.00071 0.00000 0.00084 0.00082 2.81575 R15 2.06659 0.00102 0.00000 -0.00426 -0.00426 2.06232 R16 2.80745 0.00325 0.00000 0.01107 0.01063 2.81808 R17 2.12129 0.00051 0.00000 -0.00221 -0.00221 2.11908 R18 2.12659 0.00057 0.00000 0.00278 0.00278 2.12936 R19 2.87320 0.00168 0.00000 0.00487 0.00650 2.87970 R20 2.11974 0.00030 0.00000 0.00210 0.00210 2.12184 R21 2.12810 0.00021 0.00000 0.00022 0.00022 2.12832 R22 2.30664 -0.00101 0.00000 -0.00142 -0.00142 2.30522 R23 2.67222 -0.00283 0.00000 -0.01749 -0.01672 2.65550 R24 2.30725 -0.00008 0.00000 -0.00304 -0.00304 2.30421 R25 2.65832 0.00127 0.00000 0.00494 0.00546 2.66377 A1 2.05755 0.00025 0.00000 -0.00261 -0.00380 2.05374 A2 2.10832 0.00029 0.00000 0.00001 0.00057 2.10889 A3 2.10410 -0.00050 0.00000 0.00034 0.00084 2.10494 A4 1.68140 -0.00100 0.00000 -0.02528 -0.02395 1.65744 A5 2.10441 0.00026 0.00000 -0.01421 -0.01453 2.08988 A6 2.08140 -0.00046 0.00000 0.00961 0.00806 2.08945 A7 1.70255 -0.00039 0.00000 -0.00304 -0.00367 1.69889 A8 1.67659 0.00170 0.00000 0.04130 0.03996 1.71654 A9 2.02809 0.00009 0.00000 0.00016 0.00199 2.03008 A10 1.70562 -0.00140 0.00000 -0.03110 -0.02836 1.67726 A11 2.09252 -0.00029 0.00000 -0.01452 -0.01548 2.07705 A12 2.11158 -0.00066 0.00000 -0.03239 -0.03463 2.07695 A13 1.71645 0.00030 0.00000 -0.02692 -0.02906 1.68739 A14 1.61762 0.00217 0.00000 0.09189 0.08958 1.70720 A15 2.01735 0.00059 0.00000 0.03541 0.03816 2.05551 A16 2.06146 0.00174 0.00000 0.00259 0.00093 2.06239 A17 2.10252 -0.00094 0.00000 -0.00474 -0.00394 2.09858 A18 2.10676 -0.00082 0.00000 0.00254 0.00335 2.11011 A19 1.57445 -0.00145 0.00000 -0.05126 -0.05101 1.52344 A20 1.85817 0.00155 0.00000 0.03242 0.03054 1.88871 A21 1.73028 -0.00001 0.00000 0.04172 0.04278 1.77306 A22 2.19526 0.00063 0.00000 0.00699 0.00608 2.20134 A23 2.11730 -0.00066 0.00000 -0.01762 -0.01672 2.10058 A24 1.86234 0.00002 0.00000 0.00263 0.00251 1.86484 A25 1.89654 -0.00200 0.00000 -0.03547 -0.03662 1.85992 A26 1.56827 0.00061 0.00000 -0.02449 -0.02328 1.54499 A27 1.73632 0.00163 0.00000 0.01102 0.01094 1.74725 A28 2.18863 0.00096 0.00000 0.01942 0.01652 2.20515 A29 1.87456 -0.00158 0.00000 -0.00941 -0.00808 1.86649 A30 2.09130 0.00061 0.00000 0.01862 0.01862 2.10992 A31 1.91891 0.00084 0.00000 0.02283 0.02535 1.94427 A32 1.88729 0.00071 0.00000 -0.02258 -0.02034 1.86695 A33 1.98171 -0.00202 0.00000 -0.00387 -0.01201 1.96970 A34 1.85566 -0.00073 0.00000 -0.01059 -0.01161 1.84405 A35 1.91567 0.00021 0.00000 0.01262 0.01570 1.93137 A36 1.90004 0.00108 0.00000 0.00022 0.00148 1.90151 A37 1.97619 0.00070 0.00000 0.01554 0.00982 1.98601 A38 1.92795 -0.00007 0.00000 -0.01262 -0.01095 1.91700 A39 1.86820 -0.00035 0.00000 -0.00243 -0.00070 1.86750 A40 1.91525 0.00012 0.00000 0.00706 0.00953 1.92478 A41 1.91066 -0.00056 0.00000 -0.00656 -0.00565 1.90501 A42 1.86150 0.00011 0.00000 -0.00231 -0.00320 1.85831 A43 2.35158 0.00013 0.00000 0.00382 0.00403 2.35562 A44 1.90180 0.00146 0.00000 0.00448 0.00405 1.90585 A45 2.02970 -0.00159 0.00000 -0.00825 -0.00804 2.02166 A46 2.35183 0.00020 0.00000 0.00163 0.00215 2.35398 A47 1.90099 -0.00042 0.00000 0.00136 0.00030 1.90129 A48 2.03017 0.00022 0.00000 -0.00296 -0.00244 2.02773 A49 1.88379 0.00056 0.00000 0.00159 0.00173 1.88552 D1 -1.14926 -0.00101 0.00000 -0.02408 -0.02325 -1.17251 D2 -2.94099 0.00001 0.00000 -0.00103 -0.00092 -2.94191 D3 0.60657 0.00028 0.00000 0.01126 0.01090 0.61747 D4 1.81925 -0.00078 0.00000 -0.03872 -0.03801 1.78125 D5 0.02753 0.00024 0.00000 -0.01567 -0.01568 0.01185 D6 -2.70810 0.00051 0.00000 -0.00338 -0.00386 -2.71195 D7 0.02257 0.00023 0.00000 -0.03350 -0.03332 -0.01076 D8 2.99651 0.00002 0.00000 -0.03060 -0.03070 2.96581 D9 -2.94638 -0.00008 0.00000 -0.01887 -0.01858 -2.96496 D10 0.02756 -0.00029 0.00000 -0.01597 -0.01595 0.01161 D11 -3.04797 -0.00001 0.00000 0.06751 0.06747 -2.98049 D12 1.00742 -0.00051 0.00000 0.07178 0.07372 1.08114 D13 -0.92214 -0.00096 0.00000 0.04409 0.04382 -0.87832 D14 -0.91742 -0.00005 0.00000 0.04649 0.04670 -0.87073 D15 3.13796 -0.00054 0.00000 0.05076 0.05295 -3.09228 D16 1.20840 -0.00100 0.00000 0.02308 0.02305 1.23145 D17 1.13358 0.00032 0.00000 0.05454 0.05653 1.19011 D18 -1.09423 -0.00017 0.00000 0.05881 0.06278 -1.03144 D19 -3.02378 -0.00063 0.00000 0.03113 0.03288 -2.99090 D20 -0.67672 0.00045 0.00000 0.11757 0.11830 -0.55842 D21 -2.83270 -0.00016 0.00000 0.10655 0.10699 -2.72571 D22 1.43037 -0.00006 0.00000 0.11722 0.11678 1.54715 D23 1.08188 0.00019 0.00000 0.11452 0.11605 1.19793 D24 -1.07410 -0.00042 0.00000 0.10350 0.10474 -0.96936 D25 -3.09422 -0.00032 0.00000 0.11418 0.11453 -2.97968 D26 2.85353 0.00066 0.00000 0.13274 0.13356 2.98709 D27 0.69754 0.00005 0.00000 0.12172 0.12226 0.81980 D28 -1.32257 0.00015 0.00000 0.13240 0.13205 -1.19053 D29 1.14742 0.00029 0.00000 0.01573 0.01460 1.16202 D30 -1.82610 0.00051 0.00000 0.01355 0.01269 -1.81341 D31 2.96773 -0.00031 0.00000 -0.03995 -0.04066 2.92706 D32 -0.00579 -0.00009 0.00000 -0.04213 -0.04257 -0.04837 D33 -0.56036 -0.00126 0.00000 -0.06679 -0.06572 -0.62608 D34 2.74931 -0.00104 0.00000 -0.06897 -0.06763 2.68168 D35 -1.00473 0.00046 0.00000 0.04687 0.04556 -0.95917 D36 3.05088 -0.00033 0.00000 0.04529 0.04521 3.09608 D37 0.95210 -0.00122 0.00000 0.02999 0.02978 0.98189 D38 -3.13203 0.00104 0.00000 0.07675 0.07441 -3.05762 D39 0.92357 0.00025 0.00000 0.07517 0.07406 0.99763 D40 -1.17520 -0.00063 0.00000 0.05987 0.05863 -1.11657 D41 1.12048 0.00000 0.00000 0.02687 0.02263 1.14311 D42 -1.10710 -0.00079 0.00000 0.02530 0.02228 -1.08482 D43 3.07732 -0.00168 0.00000 0.01000 0.00685 3.08417 D44 2.59612 0.00052 0.00000 0.22149 0.22036 2.81648 D45 -1.66797 0.00050 0.00000 0.20850 0.20837 -1.45959 D46 0.44245 0.00107 0.00000 0.19039 0.18893 0.63138 D47 0.83915 0.00093 0.00000 0.20635 0.20648 1.04563 D48 2.85825 0.00092 0.00000 0.19336 0.19450 3.05274 D49 -1.31452 0.00148 0.00000 0.17525 0.17505 -1.13947 D50 -0.91623 -0.00056 0.00000 0.18600 0.18461 -0.73162 D51 1.10287 -0.00058 0.00000 0.17301 0.17263 1.27549 D52 -3.06990 -0.00001 0.00000 0.15491 0.15318 -2.91671 D53 0.00139 0.00024 0.00000 -0.06873 -0.06971 -0.06833 D54 1.81122 -0.00008 0.00000 -0.12012 -0.12223 1.68900 D55 -1.86169 -0.00005 0.00000 -0.06186 -0.06338 -1.92507 D56 -1.78886 0.00061 0.00000 -0.03054 -0.02973 -1.81859 D57 0.02098 0.00029 0.00000 -0.08193 -0.08225 -0.06127 D58 2.63125 0.00032 0.00000 -0.02367 -0.02340 2.60785 D59 1.83685 0.00084 0.00000 -0.00857 -0.00800 1.82885 D60 -2.63650 0.00052 0.00000 -0.05996 -0.06051 -2.69701 D61 -0.02623 0.00055 0.00000 -0.00170 -0.00166 -0.02789 D62 -1.23381 0.00137 0.00000 0.06678 0.06639 -1.16743 D63 1.92411 0.00143 0.00000 0.06245 0.06201 1.98613 D64 0.43933 -0.00052 0.00000 0.02794 0.02817 0.46751 D65 -2.68592 -0.00045 0.00000 0.02361 0.02380 -2.66213 D66 3.12315 -0.00031 0.00000 0.01512 0.01521 3.13835 D67 -0.00211 -0.00025 0.00000 0.01079 0.01083 0.00872 D68 1.23705 0.00102 0.00000 0.02812 0.02889 1.26594 D69 -1.92751 0.00131 0.00000 0.02924 0.03004 -1.89746 D70 -3.07212 -0.00099 0.00000 -0.00913 -0.00920 -3.08132 D71 0.04651 -0.00070 0.00000 -0.00801 -0.00805 0.03846 D72 -0.42668 -0.00078 0.00000 0.04622 0.04563 -0.38105 D73 2.69194 -0.00050 0.00000 0.04734 0.04678 2.73873 D74 0.15263 -0.00104 0.00000 -0.20287 -0.20276 -0.05013 D75 2.31557 -0.00054 0.00000 -0.20278 -0.20262 2.11296 D76 -1.93023 -0.00066 0.00000 -0.20531 -0.20430 -2.13453 D77 -2.00282 -0.00084 0.00000 -0.23951 -0.23939 -2.24221 D78 0.16013 -0.00034 0.00000 -0.23942 -0.23925 -0.07912 D79 2.19751 -0.00046 0.00000 -0.24195 -0.24093 1.95658 D80 2.25587 -0.00070 0.00000 -0.23396 -0.23504 2.02082 D81 -1.86437 -0.00020 0.00000 -0.23387 -0.23490 -2.09927 D82 0.17301 -0.00032 0.00000 -0.23640 -0.23658 -0.06357 D83 0.03123 -0.00014 0.00000 -0.01565 -0.01572 0.01550 D84 -3.09742 -0.00010 0.00000 -0.01918 -0.01926 -3.11669 D85 -0.04753 0.00049 0.00000 0.01447 0.01459 -0.03294 D86 3.07587 0.00072 0.00000 0.01541 0.01556 3.09142 Item Value Threshold Converged? Maximum Force 0.005794 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.566630 0.001800 NO RMS Displacement 0.094295 0.001200 NO Predicted change in Energy=-3.853296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996654 0.144248 -0.126755 2 6 0 0.313654 -0.066087 0.326153 3 6 0 -0.575999 2.484200 0.169248 4 6 0 -1.448659 1.460416 -0.212472 5 1 0 -1.579762 -0.678174 -0.567733 6 1 0 -2.401200 1.687616 -0.714137 7 6 0 1.246951 0.828954 -1.383883 8 1 0 2.196618 0.450490 -0.998833 9 6 0 0.853492 2.182661 -1.443040 10 1 0 1.417278 3.037198 -1.064989 11 1 0 -0.833142 3.526748 -0.080650 12 1 0 0.771956 -1.064517 0.230309 13 6 0 0.358460 2.251701 1.316028 14 1 0 1.207432 2.984254 1.306996 15 1 0 -0.218844 2.466901 2.259485 16 6 0 0.882635 0.821911 1.371903 17 1 0 2.003654 0.815582 1.308467 18 1 0 0.616588 0.369569 2.368428 19 6 0 0.555537 0.128974 -2.502885 20 6 0 -0.048709 2.321840 -2.622250 21 8 0 0.530417 -1.017855 -2.917896 22 8 0 -0.620585 3.253302 -3.162724 23 8 0 -0.223052 1.055695 -3.216789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402238 0.000000 3 C 2.395818 2.705562 0.000000 4 C 1.394257 2.392922 1.398349 0.000000 5 H 1.100389 2.181446 3.398719 2.171858 0.000000 6 H 2.167891 3.395307 2.178594 1.100283 2.508617 7 C 2.661382 2.143914 2.911220 3.006204 3.305730 8 H 3.324347 2.359659 3.631500 3.863464 3.964943 9 C 3.051355 2.911758 2.175739 2.708474 3.856328 10 H 3.882848 3.575422 2.408797 3.380328 4.799324 11 H 3.386763 3.793296 1.102487 2.160084 4.298379 12 H 2.171771 1.102765 3.796592 3.391530 2.513306 13 C 2.891248 2.520715 1.497456 2.495621 3.986155 14 H 3.870306 3.326481 2.173741 3.418433 4.969551 15 H 3.419626 3.230690 2.120601 2.938712 4.442606 16 C 2.497385 1.485219 2.517379 2.890133 3.475031 17 H 3.392992 2.144384 3.276693 3.827209 4.311879 18 H 2.979808 2.110084 3.275717 3.480839 3.813497 19 C 2.838225 2.846052 3.737347 3.321977 2.992626 20 C 3.444996 3.811375 2.845498 2.917009 3.945283 21 O 3.387167 3.387728 4.797813 4.168679 3.176714 22 O 4.361736 4.905446 3.419875 3.550229 4.807339 23 O 3.313231 3.754848 3.691943 3.269836 3.444483 6 7 8 9 10 6 H 0.000000 7 C 3.807212 0.000000 8 H 4.769849 1.092412 0.000000 9 C 3.371852 1.410968 2.236453 0.000000 10 H 4.065125 2.237643 2.702370 1.091335 0.000000 11 H 2.498503 3.647368 4.414279 2.550962 2.504590 12 H 4.305245 2.533075 2.415719 3.653890 4.349518 13 C 3.472101 3.178545 3.461469 2.803975 2.721644 14 H 4.334567 3.447856 3.565852 2.886264 2.381838 15 H 3.769932 4.255062 4.529570 3.865150 3.748901 16 C 3.985547 2.779772 2.735853 3.126722 3.336433 17 H 4.924846 2.796699 2.343962 3.280635 3.303439 18 H 4.510709 3.832522 3.720415 4.227376 4.421052 19 C 3.790947 1.490031 2.249153 2.330167 3.356771 20 C 3.094729 2.332594 3.343490 1.491266 2.255197 21 O 4.557467 2.505459 2.935143 3.538768 4.545684 22 O 3.408451 3.539693 4.524910 2.505292 2.932589 23 O 3.377413 2.360480 3.337724 2.361183 3.353696 11 12 13 14 15 11 H 0.000000 12 H 4.873679 0.000000 13 C 2.235256 3.513840 0.000000 14 H 2.526619 4.212060 1.121369 0.000000 15 H 2.641377 4.191677 1.126810 1.791411 0.000000 16 C 3.517093 2.207736 1.523871 2.187564 2.169574 17 H 4.162629 2.492845 2.183841 2.310219 2.927590 18 H 4.250586 2.579204 2.171773 2.883109 2.260225 19 C 4.397785 2.990252 4.373661 4.805495 5.361505 20 C 2.920080 4.503110 3.959891 4.177997 4.886852 21 O 5.528351 3.157802 5.352166 5.858749 6.285713 22 O 3.101472 5.665280 4.692649 4.836572 5.493648 23 O 4.039019 4.167472 4.723877 5.121548 5.655183 16 17 18 19 20 16 C 0.000000 17 H 1.122830 0.000000 18 H 1.126257 1.801775 0.000000 19 C 3.949828 4.134595 4.877633 0.000000 20 C 4.366972 4.683112 5.400078 2.277723 0.000000 21 O 4.680937 4.836741 5.466040 1.219870 3.402404 22 O 5.360427 5.728931 6.359257 3.402951 1.219334 23 O 4.725811 5.049140 5.689500 1.405230 1.409608 21 22 23 21 O 0.000000 22 O 4.430296 0.000000 23 O 2.226356 2.233927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862095 -0.784715 1.367073 2 6 0 1.359597 -1.343448 0.181079 3 6 0 1.261886 1.354130 0.364353 4 6 0 0.807223 0.605713 1.454551 5 1 0 0.367505 -1.413523 2.122611 6 1 0 0.276169 1.087912 2.288869 7 6 0 -0.276661 -0.682178 -1.036191 8 1 0 0.132202 -1.306565 -1.833898 9 6 0 -0.301241 0.728396 -1.013665 10 1 0 0.130930 1.394850 -1.762049 11 1 0 1.040786 2.433590 0.327486 12 1 0 1.245278 -2.424474 -0.004406 13 6 0 2.436146 0.855239 -0.419608 14 1 0 2.488838 1.338882 -1.429946 15 1 0 3.362786 1.190648 0.126780 16 6 0 2.459913 -0.662993 -0.548414 17 1 0 2.441782 -0.962134 -1.630511 18 1 0 3.427287 -1.054586 -0.124978 19 6 0 -1.448075 -1.147254 -0.241405 20 6 0 -1.510051 1.129623 -0.237992 21 8 0 -1.906205 -2.236270 0.062311 22 8 0 -2.038183 2.192019 0.043372 23 8 0 -2.157931 -0.030708 0.231987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2709001 0.8467039 0.6428092 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 468.0632040598 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) = -0.502706943616E-01 A.U. after 15 cycles Convg = 0.5215D-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 0.005219036 0.000070152 0.001526484 2 6 -0.008050156 -0.002286593 -0.006650142 3 6 0.000911340 -0.001978638 -0.000280796 4 6 0.000817586 0.001011423 0.001534166 5 1 0.000138859 -0.000117486 0.000615153 6 1 0.000164027 0.000534569 -0.000277752 7 6 0.000569092 0.000015463 0.003371970 8 1 0.001386135 0.000503417 -0.000348813 9 6 -0.003784111 -0.000862988 0.002763738 10 1 0.000657644 0.000265415 -0.000194146 11 1 0.001554143 0.000207098 0.002154962 12 1 -0.000465138 -0.000190903 0.000400819 13 6 -0.003753504 0.000343204 -0.005040549 14 1 0.000022827 -0.000856591 -0.002880573 15 1 -0.000362668 -0.000178636 -0.000186541 16 6 0.002884433 0.002354763 0.000618851 17 1 -0.000101662 0.000816101 -0.000241853 18 1 0.000276856 0.000620363 0.000595934 19 6 0.001120919 0.000017307 0.000536447 20 6 0.002565102 -0.001817874 0.003541634 21 8 0.000684018 -0.002983605 0.000019530 22 8 -0.001557420 0.001834196 -0.000382122 23 8 -0.000897358 0.002679842 -0.001196401 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050156 RMS 0.002125044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008216961 RMS 0.001288746 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 --- -0.09482 0.00005 0.00336 0.00682 0.00769 Eigenvalues --- 0.00909 0.01054 0.01452 0.01541 0.01798 Eigenvalues --- 0.02031 0.02399 0.02646 0.02705 0.02846 Eigenvalues --- 0.03059 0.03224 0.03269 0.03558 0.03603 Eigenvalues --- 0.03716 0.03864 0.03902 0.04199 0.04387 Eigenvalues --- 0.05537 0.05788 0.06314 0.06560 0.07028 Eigenvalues --- 0.07774 0.08626 0.09717 0.10027 0.10201 Eigenvalues --- 0.11454 0.13280 0.14971 0.15398 0.19297 Eigenvalues --- 0.20162 0.24489 0.27471 0.29439 0.30981 Eigenvalues --- 0.33302 0.35101 0.37924 0.38995 0.39806 Eigenvalues --- 0.39883 0.40125 0.40358 0.40586 0.40696 Eigenvalues --- 0.42490 0.43527 0.44600 0.47706 0.48812 Eigenvalues --- 0.67959 0.94511 0.95689 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.62357 -0.60444 0.14508 0.12964 0.11550 D73 D6 D34 D3 D46 1 -0.11527 0.11440 -0.10512 0.09842 0.09027 RFO step: Lambda0=8.668650457D-05 Lambda=-2.79299535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06112683 RMS(Int)= 0.00162447 Iteration 2 RMS(Cart)= 0.00221079 RMS(Int)= 0.00049833 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00049833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64985 -0.00442 0.00000 -0.01522 -0.01533 2.63452 R2 2.63476 0.00169 0.00000 0.00624 0.00591 2.64068 R3 2.07943 -0.00023 0.00000 0.00111 0.00111 2.08055 R4 4.05141 -0.00227 0.00000 -0.01030 -0.01056 4.04085 R5 2.08392 -0.00006 0.00000 -0.00016 -0.00016 2.08376 R6 2.80666 0.00226 0.00000 0.00790 0.00763 2.81428 R7 2.64250 -0.00178 0.00000 -0.01638 -0.01658 2.62592 R8 4.11155 -0.00411 0.00000 0.02156 0.02191 4.13346 R9 2.08340 -0.00066 0.00000 0.00005 0.00005 2.08345 R10 2.82978 -0.00822 0.00000 -0.02970 -0.02930 2.80048 R11 2.07923 0.00010 0.00000 0.00051 0.00051 2.07974 R12 2.06436 0.00091 0.00000 0.00217 0.00217 2.06653 R13 2.66634 -0.00022 0.00000 -0.00697 -0.00698 2.65937 R14 2.81575 -0.00003 0.00000 0.00403 0.00393 2.81968 R15 2.06232 0.00048 0.00000 0.00148 0.00148 2.06380 R16 2.81808 -0.00269 0.00000 -0.01067 -0.01070 2.80739 R17 2.11908 -0.00052 0.00000 0.00110 0.00110 2.12018 R18 2.12936 0.00000 0.00000 0.00166 0.00166 2.13102 R19 2.87970 -0.00177 0.00000 0.00318 0.00332 2.88302 R20 2.12184 -0.00009 0.00000 0.00051 0.00051 2.12235 R21 2.12832 0.00021 0.00000 -0.00120 -0.00120 2.12712 R22 2.30522 0.00278 0.00000 0.00231 0.00231 2.30753 R23 2.65550 0.00244 0.00000 0.00835 0.00850 2.66399 R24 2.30421 0.00230 0.00000 0.00287 0.00287 2.30708 R25 2.66377 -0.00006 0.00000 0.00333 0.00351 2.66729 A1 2.05374 0.00038 0.00000 0.01247 0.01170 2.06544 A2 2.10889 -0.00054 0.00000 -0.00578 -0.00538 2.10351 A3 2.10494 0.00019 0.00000 -0.00710 -0.00676 2.09818 A4 1.65744 0.00244 0.00000 0.06934 0.06900 1.72644 A5 2.08988 0.00026 0.00000 0.01847 0.01721 2.10709 A6 2.08945 -0.00045 0.00000 0.00001 0.00157 2.09102 A7 1.69889 0.00045 0.00000 0.01020 0.00892 1.70780 A8 1.71654 -0.00351 0.00000 -0.09360 -0.09450 1.62204 A9 2.03008 0.00042 0.00000 -0.01342 -0.01375 2.01633 A10 1.67726 0.00183 0.00000 0.05589 0.05536 1.73262 A11 2.07705 0.00119 0.00000 0.03156 0.03066 2.10771 A12 2.07695 0.00043 0.00000 0.00191 0.00315 2.08010 A13 1.68739 0.00058 0.00000 0.01205 0.00995 1.69734 A14 1.70720 -0.00287 0.00000 -0.08098 -0.08146 1.62574 A15 2.05551 -0.00143 0.00000 -0.02820 -0.02863 2.02688 A16 2.06239 -0.00043 0.00000 -0.00155 -0.00240 2.05999 A17 2.09858 0.00071 0.00000 0.00163 0.00204 2.10062 A18 2.11011 -0.00029 0.00000 -0.00048 -0.00008 2.11004 A19 1.52344 0.00122 0.00000 -0.00484 -0.00442 1.51902 A20 1.88871 -0.00086 0.00000 0.00032 -0.00038 1.88833 A21 1.77306 -0.00046 0.00000 0.00913 0.00929 1.78234 A22 2.20134 -0.00012 0.00000 0.00150 0.00134 2.20268 A23 2.10058 -0.00037 0.00000 -0.00267 -0.00265 2.09793 A24 1.86484 0.00044 0.00000 -0.00074 -0.00055 1.86429 A25 1.85992 0.00108 0.00000 0.00477 0.00437 1.86429 A26 1.54499 -0.00029 0.00000 -0.01112 -0.01117 1.53382 A27 1.74725 -0.00096 0.00000 -0.01310 -0.01259 1.73467 A28 2.20515 -0.00003 0.00000 -0.00106 -0.00106 2.20410 A29 1.86649 0.00040 0.00000 0.00681 0.00668 1.87317 A30 2.10992 -0.00033 0.00000 0.00345 0.00338 2.11329 A31 1.94427 -0.00200 0.00000 -0.01166 -0.01150 1.93277 A32 1.86695 -0.00058 0.00000 -0.00091 -0.00062 1.86632 A33 1.96970 0.00253 0.00000 0.01430 0.01365 1.98335 A34 1.84405 0.00125 0.00000 0.01196 0.01185 1.85590 A35 1.93137 -0.00028 0.00000 -0.00785 -0.00764 1.92373 A36 1.90151 -0.00100 0.00000 -0.00563 -0.00543 1.89609 A37 1.98601 -0.00146 0.00000 -0.00668 -0.00807 1.97794 A38 1.91700 0.00043 0.00000 -0.00273 -0.00231 1.91469 A39 1.86750 0.00135 0.00000 0.01437 0.01468 1.88218 A40 1.92478 0.00057 0.00000 -0.00830 -0.00816 1.91662 A41 1.90501 -0.00066 0.00000 0.00024 0.00086 1.90587 A42 1.85831 -0.00015 0.00000 0.00459 0.00438 1.86269 A43 2.35562 -0.00089 0.00000 -0.00855 -0.00843 2.34719 A44 1.90585 -0.00114 0.00000 -0.00344 -0.00367 1.90218 A45 2.02166 0.00204 0.00000 0.01196 0.01208 2.03374 A46 2.35398 -0.00072 0.00000 0.00078 0.00081 2.35479 A47 1.90129 0.00075 0.00000 0.00010 -0.00007 1.90122 A48 2.02773 -0.00004 0.00000 -0.00060 -0.00057 2.02716 A49 1.88552 -0.00044 0.00000 -0.00177 -0.00173 1.88379 D1 -1.17251 0.00139 0.00000 0.05202 0.05300 -1.11951 D2 -2.94191 -0.00065 0.00000 -0.00529 -0.00531 -2.94722 D3 0.61747 -0.00134 0.00000 -0.01575 -0.01598 0.60149 D4 1.78125 0.00165 0.00000 0.04885 0.04968 1.83093 D5 0.01185 -0.00039 0.00000 -0.00846 -0.00863 0.00322 D6 -2.71195 -0.00109 0.00000 -0.01892 -0.01930 -2.73125 D7 -0.01076 -0.00015 0.00000 -0.02347 -0.02333 -0.03409 D8 2.96581 -0.00028 0.00000 -0.02619 -0.02626 2.93955 D9 -2.96496 -0.00032 0.00000 -0.02045 -0.02017 -2.98513 D10 0.01161 -0.00046 0.00000 -0.02316 -0.02310 -0.01149 D11 -2.98049 -0.00090 0.00000 -0.03449 -0.03543 -3.01593 D12 1.08114 -0.00106 0.00000 -0.03433 -0.03513 1.04600 D13 -0.87832 -0.00105 0.00000 -0.03763 -0.03849 -0.91681 D14 -0.87073 -0.00006 0.00000 0.00025 0.00048 -0.87025 D15 -3.09228 -0.00023 0.00000 0.00041 0.00078 -3.09150 D16 1.23145 -0.00021 0.00000 -0.00289 -0.00258 1.22887 D17 1.19011 -0.00031 0.00000 -0.03224 -0.03101 1.15910 D18 -1.03144 -0.00048 0.00000 -0.03209 -0.03071 -1.06215 D19 -2.99090 -0.00046 0.00000 -0.03539 -0.03406 -3.02496 D20 -0.55842 0.00084 0.00000 0.05114 0.05095 -0.50747 D21 -2.72571 0.00084 0.00000 0.06910 0.06922 -2.65649 D22 1.54715 0.00006 0.00000 0.05728 0.05719 1.60434 D23 1.19793 0.00147 0.00000 0.07599 0.07519 1.27313 D24 -0.96936 0.00146 0.00000 0.09396 0.09346 -0.87590 D25 -2.97968 0.00068 0.00000 0.08214 0.08143 -2.89825 D26 2.98709 0.00020 0.00000 0.03372 0.03380 3.02089 D27 0.81980 0.00019 0.00000 0.05169 0.05207 0.87187 D28 -1.19053 -0.00059 0.00000 0.03986 0.04004 -1.15049 D29 1.16202 -0.00146 0.00000 -0.03518 -0.03585 1.12617 D30 -1.81341 -0.00142 0.00000 -0.03265 -0.03311 -1.84652 D31 2.92706 0.00055 0.00000 0.01849 0.01845 2.94551 D32 -0.04837 0.00058 0.00000 0.02101 0.02119 -0.02718 D33 -0.62608 0.00071 0.00000 0.02581 0.02592 -0.60015 D34 2.68168 0.00074 0.00000 0.02834 0.02867 2.71034 D35 -0.95917 0.00084 0.00000 0.03303 0.03371 -0.92546 D36 3.09608 0.00076 0.00000 0.03717 0.03795 3.13403 D37 0.98189 0.00123 0.00000 0.03681 0.03739 1.01928 D38 -3.05762 -0.00085 0.00000 -0.01268 -0.01288 -3.07051 D39 0.99763 -0.00093 0.00000 -0.00854 -0.00864 0.98899 D40 -1.11657 -0.00046 0.00000 -0.00890 -0.00920 -1.12577 D41 1.14311 0.00110 0.00000 0.03083 0.03015 1.17327 D42 -1.08482 0.00102 0.00000 0.03497 0.03439 -1.05042 D43 3.08417 0.00149 0.00000 0.03461 0.03384 3.11801 D44 2.81648 -0.00065 0.00000 0.00231 0.00217 2.81865 D45 -1.45959 -0.00053 0.00000 0.00999 0.00995 -1.44964 D46 0.63138 -0.00065 0.00000 0.01091 0.01096 0.64234 D47 1.04563 -0.00120 0.00000 -0.01556 -0.01502 1.03061 D48 3.05274 -0.00108 0.00000 -0.00787 -0.00723 3.04551 D49 -1.13947 -0.00120 0.00000 -0.00695 -0.00623 -1.14569 D50 -0.73162 0.00011 0.00000 0.02345 0.02286 -0.70876 D51 1.27549 0.00023 0.00000 0.03114 0.03065 1.30614 D52 -2.91671 0.00012 0.00000 0.03206 0.03165 -2.88506 D53 -0.06833 0.00038 0.00000 -0.00427 -0.00389 -0.07221 D54 1.68900 0.00086 0.00000 -0.01555 -0.01555 1.67345 D55 -1.92507 0.00086 0.00000 0.00574 0.00576 -1.91931 D56 -1.81859 -0.00049 0.00000 0.00117 0.00164 -1.81696 D57 -0.06127 -0.00001 0.00000 -0.01011 -0.01002 -0.07130 D58 2.60785 -0.00001 0.00000 0.01118 0.01128 2.61913 D59 1.82885 -0.00031 0.00000 0.00592 0.00627 1.83512 D60 -2.69701 0.00016 0.00000 -0.00536 -0.00539 -2.70240 D61 -0.02789 0.00017 0.00000 0.01593 0.01592 -0.01197 D62 -1.16743 -0.00074 0.00000 -0.00263 -0.00305 -1.17048 D63 1.98613 -0.00105 0.00000 0.00009 -0.00039 1.98574 D64 0.46751 0.00034 0.00000 -0.00353 -0.00338 0.46412 D65 -2.66213 0.00003 0.00000 -0.00081 -0.00072 -2.66285 D66 3.13835 0.00025 0.00000 -0.00654 -0.00634 3.13201 D67 0.00872 -0.00006 0.00000 -0.00382 -0.00368 0.00504 D68 1.26594 -0.00102 0.00000 -0.04194 -0.04173 1.22422 D69 -1.89746 -0.00115 0.00000 -0.02533 -0.02508 -1.92254 D70 -3.08132 -0.00010 0.00000 -0.03981 -0.03994 -3.12126 D71 0.03846 -0.00023 0.00000 -0.02320 -0.02328 0.01517 D72 -0.38105 -0.00001 0.00000 -0.02148 -0.02149 -0.40254 D73 2.73873 -0.00014 0.00000 -0.00487 -0.00483 2.73389 D74 -0.05013 -0.00010 0.00000 -0.04250 -0.04265 -0.09278 D75 2.11296 -0.00017 0.00000 -0.05753 -0.05778 2.05517 D76 -2.13453 -0.00041 0.00000 -0.05659 -0.05665 -2.19118 D77 -2.24221 0.00085 0.00000 -0.03177 -0.03173 -2.27394 D78 -0.07912 0.00078 0.00000 -0.04680 -0.04686 -0.12598 D79 1.95658 0.00054 0.00000 -0.04586 -0.04574 1.91085 D80 2.02082 0.00009 0.00000 -0.03850 -0.03859 1.98223 D81 -2.09927 0.00001 0.00000 -0.05354 -0.05372 -2.15299 D82 -0.06357 -0.00022 0.00000 -0.05260 -0.05259 -0.11616 D83 0.01550 -0.00012 0.00000 -0.01094 -0.01104 0.00446 D84 -3.11669 -0.00034 0.00000 -0.00867 -0.00878 -3.12547 D85 -0.03294 0.00021 0.00000 0.02095 0.02102 -0.01192 D86 3.09142 0.00010 0.00000 0.03408 0.03417 3.12560 Item Value Threshold Converged? Maximum Force 0.008217 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.332926 0.001800 NO RMS Displacement 0.061599 0.001200 NO Predicted change in Energy=-1.526304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060742 0.133930 -0.076958 2 6 0 0.258335 -0.086426 0.316834 3 6 0 -0.629801 2.471864 0.161593 4 6 0 -1.511554 1.452782 -0.177379 5 1 0 -1.671430 -0.692068 -0.473115 6 1 0 -2.473981 1.676204 -0.662177 7 6 0 1.255702 0.820537 -1.343019 8 1 0 2.187309 0.431060 -0.923148 9 6 0 0.871511 2.173118 -1.400855 10 1 0 1.419091 3.019111 -0.979940 11 1 0 -0.866317 3.523097 -0.071868 12 1 0 0.710791 -1.088673 0.235079 13 6 0 0.345413 2.249582 1.255087 14 1 0 1.184713 2.991773 1.195883 15 1 0 -0.193925 2.457279 2.223411 16 6 0 0.899903 0.829023 1.300818 17 1 0 2.010120 0.848097 1.132290 18 1 0 0.735606 0.400454 2.328613 19 6 0 0.613408 0.139296 -2.504815 20 6 0 0.009633 2.337333 -2.599696 21 8 0 0.613567 -1.004139 -2.933325 22 8 0 -0.567050 3.276632 -3.124704 23 8 0 -0.132233 1.085761 -3.236628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394128 0.000000 3 C 2.389258 2.712514 0.000000 4 C 1.397385 2.397063 1.389575 0.000000 5 H 1.100978 2.171362 3.390916 2.171036 0.000000 6 H 2.172173 3.395714 2.170869 1.100551 2.507697 7 C 2.727683 2.138325 2.923330 3.068576 3.407757 8 H 3.369594 2.350806 3.643851 3.909178 4.043985 9 C 3.105575 2.903787 2.187334 2.773946 3.941642 10 H 3.910143 3.559962 2.408430 3.418504 4.856031 11 H 3.394743 3.800603 1.102513 2.171099 4.310084 12 H 2.174960 1.102678 3.805260 3.401165 2.516706 13 C 2.868380 2.518896 1.481952 2.476929 3.963287 14 H 3.850904 3.332599 2.152330 3.394731 4.951140 15 H 3.382458 3.210921 2.107438 2.917012 4.401439 16 C 2.495105 1.489255 2.517291 2.896423 3.474522 17 H 3.376760 2.146405 3.247777 3.805662 4.301539 18 H 3.014079 2.124170 3.294094 3.526630 3.851896 19 C 2.949119 2.852846 3.754487 3.414332 3.168510 20 C 3.516376 3.800343 2.837550 2.994004 4.065168 21 O 3.501049 3.395868 4.817372 4.260027 3.372126 22 O 4.405573 4.882172 3.383982 3.592387 4.899098 23 O 3.428065 3.762134 3.703615 3.375831 3.628610 6 7 8 9 10 6 H 0.000000 7 C 3.886676 0.000000 8 H 4.831781 1.093560 0.000000 9 C 3.461920 1.407276 2.234791 0.000000 10 H 4.130422 2.234334 2.700257 1.092115 0.000000 11 H 2.518743 3.663690 4.428318 2.570738 2.510316 12 H 4.311888 2.536218 2.414784 3.652587 4.341871 13 C 3.457405 3.101766 3.382944 2.708625 2.596209 14 H 4.309194 3.341457 3.471706 2.740682 2.188581 15 H 3.759702 4.183273 4.435840 3.788298 3.630280 16 C 3.994265 2.667684 2.600349 3.017687 3.204356 17 H 4.900309 2.587868 2.104791 3.077163 3.086119 18 H 4.568787 3.732004 3.561226 4.131554 4.274463 19 C 3.910163 1.492113 2.250324 2.328472 3.356740 20 C 3.218604 2.330793 3.344691 1.485605 2.252777 21 O 4.677104 2.504167 2.928698 3.536943 4.544350 22 O 3.501685 3.539666 4.531073 2.501771 2.934466 23 O 3.529902 2.362723 3.340822 2.357947 3.352177 11 12 13 14 15 11 H 0.000000 12 H 4.883636 0.000000 13 C 2.202484 3.509681 0.000000 14 H 2.469052 4.218742 1.121952 0.000000 15 H 2.618470 4.164823 1.127686 1.800594 0.000000 16 C 3.501690 2.202071 1.525628 2.183945 2.167685 17 H 4.108468 2.498864 2.179561 2.297975 2.939018 18 H 4.251984 2.569241 2.173474 2.863514 2.259563 19 C 4.422548 3.004065 4.319953 4.707248 5.327378 20 C 2.926302 4.501676 3.870375 4.026851 4.828891 21 O 5.556425 3.171022 5.310499 5.774416 6.263018 22 O 3.077356 5.654812 4.590206 4.670899 5.423366 23 O 4.061428 4.182295 4.664561 5.001438 5.630000 16 17 18 19 20 16 C 0.000000 17 H 1.123097 0.000000 18 H 1.125624 1.804427 0.000000 19 C 3.878227 3.960018 4.842021 0.000000 20 C 4.275698 4.488596 5.344790 2.281428 0.000000 21 O 4.622817 4.680851 5.447547 1.221091 3.411961 22 O 5.265737 5.537291 6.301428 3.408903 1.220852 23 O 4.660433 4.871715 5.674038 1.409725 1.411468 21 22 23 21 O 0.000000 22 O 4.444714 0.000000 23 O 2.239618 2.236406 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947628 -0.777665 1.420019 2 6 0 1.336271 -1.362168 0.215484 3 6 0 1.279474 1.345066 0.374819 4 6 0 0.897993 0.616819 1.495107 5 1 0 0.517415 -1.391639 2.226309 6 1 0 0.419577 1.110877 2.354315 7 6 0 -0.283593 -0.698819 -1.012702 8 1 0 0.123306 -1.341805 -1.798117 9 6 0 -0.289150 0.708444 -1.010301 10 1 0 0.166406 1.357852 -1.760936 11 1 0 1.086974 2.428960 0.314387 12 1 0 1.216366 -2.445826 0.050542 13 6 0 2.366192 0.826008 -0.488780 14 1 0 2.338763 1.314274 -1.498542 15 1 0 3.340377 1.136116 -0.012888 16 6 0 2.357471 -0.692395 -0.636829 17 1 0 2.193070 -0.969045 -1.712832 18 1 0 3.367076 -1.098202 -0.348653 19 6 0 -1.473228 -1.136532 -0.225571 20 6 0 -1.483093 1.144819 -0.241471 21 8 0 -1.946507 -2.220358 0.078392 22 8 0 -1.972322 2.224202 0.051898 23 8 0 -2.169311 0.003278 0.225680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479557 0.8520787 0.6496669 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 468.0448213999 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) = -0.505289715459E-01 A.U. after 15 cycles Convg = 0.6412D-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 0.002100049 -0.002064705 -0.003322176 2 6 -0.002016250 -0.000512723 0.001701946 3 6 -0.001360029 0.004126323 -0.002547714 4 6 -0.000924767 -0.000619892 -0.002423734 5 1 -0.000142548 0.000035899 0.000419508 6 1 -0.000101368 -0.000162240 0.000116590 7 6 -0.000107775 -0.000106412 -0.003672909 8 1 0.001194595 0.000162426 -0.001556619 9 6 -0.001273645 -0.001010159 0.001245279 10 1 0.000387274 0.000329116 -0.000929717 11 1 -0.000893192 -0.000420511 -0.000665720 12 1 -0.001607164 -0.000551445 -0.000530171 13 6 0.003817984 -0.002053041 0.007678168 14 1 0.000312446 -0.000429916 -0.000165069 15 1 0.000589322 0.000300897 0.000315377 16 6 0.000465553 0.002767542 0.002180705 17 1 0.000114308 0.000166786 0.001881717 18 1 0.000043833 0.000415999 -0.000075220 19 6 -0.000020088 0.000064876 -0.000840169 20 6 -0.001530212 -0.001109991 -0.000682383 21 8 -0.000507048 0.002174661 0.000290579 22 8 0.000540906 -0.000794556 0.000331103 23 8 0.000917816 -0.000708936 0.001250629 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678168 RMS 0.001684135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008075551 RMS 0.001160462 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09532 -0.00249 0.00299 0.00619 0.00793 Eigenvalues --- 0.00966 0.01119 0.01458 0.01710 0.01725 Eigenvalues --- 0.02023 0.02413 0.02652 0.02700 0.02990 Eigenvalues --- 0.03198 0.03259 0.03453 0.03536 0.03634 Eigenvalues --- 0.03708 0.03857 0.03988 0.04370 0.05178 Eigenvalues --- 0.05508 0.06081 0.06337 0.06575 0.07106 Eigenvalues --- 0.07744 0.08647 0.09709 0.10013 0.10209 Eigenvalues --- 0.11424 0.13237 0.14947 0.15371 0.19339 Eigenvalues --- 0.20194 0.25309 0.27589 0.29416 0.31009 Eigenvalues --- 0.33340 0.35092 0.38001 0.39058 0.39817 Eigenvalues --- 0.39883 0.40124 0.40363 0.40585 0.40699 Eigenvalues --- 0.42601 0.43525 0.44601 0.47825 0.48795 Eigenvalues --- 0.68015 0.94520 0.95760 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.62292 -0.60363 0.14639 0.12935 0.11619 D6 D73 D34 D3 D20 1 0.11524 -0.11347 -0.10715 0.09931 -0.09303 RFO step: Lambda0=1.504390880D-05 Lambda=-2.84092021D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08428551 RMS(Int)= 0.00341704 Iteration 2 RMS(Cart)= 0.00501080 RMS(Int)= 0.00090548 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00090544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 -0.00115 0.00000 -0.01391 -0.01443 2.62009 R2 2.64068 0.00018 0.00000 0.00891 0.00856 2.64924 R3 2.08055 -0.00010 0.00000 0.00141 0.00141 2.08196 R4 4.04085 0.00326 0.00000 0.09482 0.09579 4.13664 R5 2.08376 -0.00012 0.00000 0.00052 0.00052 2.08428 R6 2.81428 0.00539 0.00000 0.00155 0.00176 2.81605 R7 2.62592 0.00177 0.00000 0.00626 0.00645 2.63237 R8 4.13346 0.00009 0.00000 -0.08572 -0.08601 4.04745 R9 2.08345 -0.00007 0.00000 -0.00280 -0.00280 2.08065 R10 2.80048 0.00808 0.00000 0.04883 0.04798 2.84846 R11 2.07974 0.00000 0.00000 0.00059 0.00059 2.08033 R12 2.06653 0.00036 0.00000 -0.00054 -0.00054 2.06599 R13 2.65937 -0.00047 0.00000 -0.00214 -0.00177 2.65760 R14 2.81968 -0.00068 0.00000 -0.00775 -0.00737 2.81232 R15 2.06380 0.00009 0.00000 0.00278 0.00278 2.06658 R16 2.80739 0.00028 0.00000 0.00782 0.00708 2.81447 R17 2.12018 -0.00004 0.00000 -0.00143 -0.00143 2.11876 R18 2.13102 0.00004 0.00000 -0.00136 -0.00136 2.12965 R19 2.88302 -0.00087 0.00000 -0.01496 -0.01558 2.86744 R20 2.12235 -0.00017 0.00000 0.00246 0.00246 2.12481 R21 2.12712 -0.00023 0.00000 -0.00224 -0.00224 2.12488 R22 2.30753 -0.00214 0.00000 -0.00245 -0.00245 2.30508 R23 2.66399 -0.00177 0.00000 -0.00199 -0.00117 2.66283 R24 2.30708 -0.00101 0.00000 -0.00106 -0.00106 2.30602 R25 2.66729 -0.00084 0.00000 -0.00150 -0.00137 2.66592 A1 2.06544 0.00041 0.00000 0.00415 0.00255 2.06799 A2 2.10351 -0.00012 0.00000 0.00115 0.00192 2.10543 A3 2.09818 -0.00018 0.00000 -0.00248 -0.00178 2.09640 A4 1.72644 -0.00281 0.00000 -0.04314 -0.04305 1.68339 A5 2.10709 -0.00123 0.00000 -0.03044 -0.03007 2.07702 A6 2.09102 0.00076 0.00000 0.01971 0.01934 2.11036 A7 1.70780 0.00024 0.00000 0.02233 0.02181 1.72961 A8 1.62204 0.00306 0.00000 0.02325 0.02290 1.64494 A9 2.01633 0.00038 0.00000 0.01148 0.01150 2.02783 A10 1.73262 -0.00299 0.00000 -0.04584 -0.04482 1.68780 A11 2.10771 -0.00045 0.00000 0.01071 0.01025 2.11796 A12 2.08010 -0.00013 0.00000 -0.03512 -0.03477 2.04533 A13 1.69734 0.00006 0.00000 0.00952 0.00961 1.70695 A14 1.62574 0.00302 0.00000 0.07614 0.07457 1.70031 A15 2.02688 0.00062 0.00000 0.01009 0.00953 2.03640 A16 2.05999 0.00006 0.00000 -0.00159 -0.00248 2.05751 A17 2.10062 -0.00017 0.00000 -0.00291 -0.00251 2.09811 A18 2.11004 0.00013 0.00000 0.00209 0.00243 2.11246 A19 1.51902 0.00132 0.00000 0.07115 0.07067 1.58969 A20 1.88833 -0.00092 0.00000 -0.06861 -0.06820 1.82013 A21 1.78234 -0.00023 0.00000 -0.01597 -0.01609 1.76626 A22 2.20268 -0.00032 0.00000 0.00581 0.00718 2.20985 A23 2.09793 -0.00002 0.00000 -0.00726 -0.00691 2.09102 A24 1.86429 0.00019 0.00000 0.00466 0.00287 1.86716 A25 1.86429 0.00117 0.00000 0.06945 0.06859 1.93288 A26 1.53382 -0.00004 0.00000 0.03756 0.03744 1.57126 A27 1.73467 -0.00068 0.00000 -0.10411 -0.10346 1.63121 A28 2.20410 -0.00006 0.00000 -0.00580 -0.00877 2.19533 A29 1.87317 -0.00060 0.00000 -0.00411 -0.00204 1.87113 A30 2.11329 0.00046 0.00000 0.00399 0.00472 2.11801 A31 1.93277 0.00078 0.00000 -0.00384 -0.00202 1.93075 A32 1.86632 0.00048 0.00000 -0.00917 -0.00815 1.85817 A33 1.98335 -0.00128 0.00000 -0.00144 -0.00616 1.97719 A34 1.85590 -0.00027 0.00000 0.00763 0.00691 1.86281 A35 1.92373 -0.00018 0.00000 -0.00619 -0.00512 1.91862 A36 1.89609 0.00055 0.00000 0.01412 0.01578 1.91186 A37 1.97794 0.00012 0.00000 -0.00303 -0.00637 1.97158 A38 1.91469 0.00076 0.00000 0.00535 0.00588 1.92056 A39 1.88218 0.00014 0.00000 0.00726 0.00852 1.89070 A40 1.91662 -0.00055 0.00000 -0.01874 -0.01773 1.89889 A41 1.90587 -0.00008 0.00000 0.01685 0.01781 1.92368 A42 1.86269 -0.00043 0.00000 -0.00737 -0.00779 1.85490 A43 2.34719 0.00073 0.00000 0.00770 0.00750 2.35468 A44 1.90218 0.00016 0.00000 0.00008 0.00048 1.90266 A45 2.03374 -0.00088 0.00000 -0.00779 -0.00800 2.02574 A46 2.35479 0.00009 0.00000 0.00150 0.00196 2.35675 A47 1.90122 -0.00004 0.00000 -0.00139 -0.00283 1.89839 A48 2.02716 -0.00006 0.00000 0.00003 0.00051 2.02768 A49 1.88379 0.00028 0.00000 0.00121 0.00149 1.88528 D1 -1.11951 -0.00188 0.00000 -0.01698 -0.01609 -1.13560 D2 -2.94722 0.00006 0.00000 -0.00593 -0.00635 -2.95357 D3 0.60149 0.00021 0.00000 -0.01076 -0.01106 0.59043 D4 1.83093 -0.00124 0.00000 -0.00057 0.00035 1.83128 D5 0.00322 0.00070 0.00000 0.01048 0.01009 0.01331 D6 -2.73125 0.00086 0.00000 0.00564 0.00538 -2.72588 D7 -0.03409 0.00030 0.00000 -0.02490 -0.02463 -0.05872 D8 2.93955 0.00051 0.00000 -0.04072 -0.04059 2.89896 D9 -2.98513 -0.00035 0.00000 -0.04166 -0.04140 -3.02653 D10 -0.01149 -0.00014 0.00000 -0.05748 -0.05736 -0.06885 D11 -3.01593 0.00138 0.00000 0.06060 0.05968 -2.95625 D12 1.04600 0.00140 0.00000 0.04050 0.04089 1.08689 D13 -0.91681 0.00162 0.00000 0.06766 0.06718 -0.84963 D14 -0.87025 -0.00059 0.00000 0.02344 0.02265 -0.84760 D15 -3.09150 -0.00057 0.00000 0.00334 0.00387 -3.08764 D16 1.22887 -0.00034 0.00000 0.03050 0.03016 1.25903 D17 1.15910 0.00037 0.00000 0.04208 0.04213 1.20124 D18 -1.06215 0.00040 0.00000 0.02198 0.02335 -1.03880 D19 -3.02496 0.00062 0.00000 0.04914 0.04964 -2.97533 D20 -0.50747 -0.00009 0.00000 0.10800 0.10788 -0.39959 D21 -2.65649 -0.00003 0.00000 0.13050 0.13094 -2.52555 D22 1.60434 -0.00001 0.00000 0.13238 0.13230 1.73664 D23 1.27313 -0.00140 0.00000 0.07503 0.07481 1.34793 D24 -0.87590 -0.00135 0.00000 0.09753 0.09787 -0.77803 D25 -2.89825 -0.00132 0.00000 0.09941 0.09922 -2.79903 D26 3.02089 0.00043 0.00000 0.11304 0.11274 3.13363 D27 0.87187 0.00048 0.00000 0.13553 0.13580 1.00767 D28 -1.15049 0.00051 0.00000 0.13741 0.13716 -1.01333 D29 1.12617 0.00148 0.00000 0.03739 0.03694 1.16311 D30 -1.84652 0.00129 0.00000 0.05381 0.05353 -1.79299 D31 2.94551 -0.00055 0.00000 0.02226 0.02216 2.96767 D32 -0.02718 -0.00074 0.00000 0.03867 0.03875 0.01157 D33 -0.60015 -0.00027 0.00000 -0.01595 -0.01561 -0.61576 D34 2.71034 -0.00045 0.00000 0.00046 0.00098 2.71132 D35 -0.92546 -0.00071 0.00000 0.00666 0.00852 -0.91694 D36 3.13403 -0.00085 0.00000 -0.01323 -0.01428 3.11976 D37 1.01928 -0.00127 0.00000 -0.01778 -0.01868 1.00060 D38 -3.07051 0.00051 0.00000 0.00462 0.00656 -3.06395 D39 0.98899 0.00037 0.00000 -0.01527 -0.01624 0.97275 D40 -1.12577 -0.00005 0.00000 -0.01983 -0.02064 -1.14641 D41 1.17327 -0.00065 0.00000 -0.01980 -0.01960 1.15367 D42 -1.05042 -0.00079 0.00000 -0.03969 -0.04239 -1.09281 D43 3.11801 -0.00121 0.00000 -0.04425 -0.04679 3.07121 D44 2.81865 -0.00082 0.00000 0.10140 0.10054 2.91919 D45 -1.44964 -0.00046 0.00000 0.10330 0.10312 -1.34652 D46 0.64234 -0.00022 0.00000 0.11381 0.11354 0.75588 D47 1.03061 0.00090 0.00000 0.11638 0.11718 1.14780 D48 3.04551 0.00126 0.00000 0.11828 0.11977 -3.11791 D49 -1.14569 0.00151 0.00000 0.12879 0.13019 -1.01551 D50 -0.70876 -0.00078 0.00000 0.06569 0.06534 -0.64341 D51 1.30614 -0.00043 0.00000 0.06758 0.06793 1.37407 D52 -2.88506 -0.00018 0.00000 0.07809 0.07835 -2.80671 D53 -0.07221 0.00002 0.00000 -0.02745 -0.02864 -0.10085 D54 1.67345 0.00088 0.00000 0.07489 0.07366 1.74711 D55 -1.91931 0.00054 0.00000 0.06256 0.06170 -1.85761 D56 -1.81696 -0.00084 0.00000 -0.06930 -0.06985 -1.88681 D57 -0.07130 0.00002 0.00000 0.03304 0.03245 -0.03885 D58 2.61913 -0.00032 0.00000 0.02071 0.02048 2.63961 D59 1.83512 -0.00055 0.00000 -0.07338 -0.07377 1.76136 D60 -2.70240 0.00031 0.00000 0.02896 0.02853 -2.67387 D61 -0.01197 -0.00003 0.00000 0.01663 0.01657 0.00459 D62 -1.17048 -0.00079 0.00000 -0.08164 -0.08123 -1.25170 D63 1.98574 -0.00108 0.00000 -0.08020 -0.07984 1.90590 D64 0.46412 0.00062 0.00000 -0.00874 -0.00900 0.45513 D65 -2.66285 0.00034 0.00000 -0.00731 -0.00761 -2.67045 D66 3.13201 0.00025 0.00000 -0.00066 -0.00072 3.13129 D67 0.00504 -0.00004 0.00000 0.00078 0.00067 0.00571 D68 1.22422 -0.00043 0.00000 -0.09861 -0.09908 1.12513 D69 -1.92254 -0.00074 0.00000 -0.06184 -0.06258 -1.98511 D70 -3.12126 0.00039 0.00000 -0.06563 -0.06511 3.09681 D71 0.01517 0.00009 0.00000 -0.02885 -0.02861 -0.01343 D72 -0.40254 -0.00007 0.00000 -0.08007 -0.08053 -0.48307 D73 2.73389 -0.00037 0.00000 -0.04330 -0.04402 2.68987 D74 -0.09278 0.00002 0.00000 -0.15367 -0.15296 -0.24575 D75 2.05517 0.00068 0.00000 -0.16290 -0.16281 1.89237 D76 -2.19118 -0.00019 0.00000 -0.17274 -0.17224 -2.36342 D77 -2.27394 0.00010 0.00000 -0.14257 -0.14172 -2.41566 D78 -0.12598 0.00076 0.00000 -0.15180 -0.15156 -0.27754 D79 1.91085 -0.00011 0.00000 -0.16164 -0.16100 1.74985 D80 1.98223 0.00020 0.00000 -0.15642 -0.15633 1.82591 D81 -2.15299 0.00087 0.00000 -0.16566 -0.16617 -2.31916 D82 -0.11616 -0.00001 0.00000 -0.17550 -0.17561 -0.29177 D83 0.00446 0.00010 0.00000 -0.01877 -0.01861 -0.01415 D84 -3.12547 -0.00014 0.00000 -0.01776 -0.01765 3.14006 D85 -0.01192 -0.00012 0.00000 0.02915 0.02890 0.01697 D86 3.12560 -0.00036 0.00000 0.05816 0.05765 -3.09994 Item Value Threshold Converged? Maximum Force 0.008076 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.351562 0.001800 NO RMS Displacement 0.084087 0.001200 NO Predicted change in Energy=-2.140488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022033 0.163288 -0.112765 2 6 0 0.266230 -0.067358 0.344995 3 6 0 -0.573022 2.504628 0.108805 4 6 0 -1.447798 1.489508 -0.271607 5 1 0 -1.636734 -0.664798 -0.500339 6 1 0 -2.363761 1.712971 -0.839920 7 6 0 1.298874 0.784726 -1.386876 8 1 0 2.255290 0.385026 -1.039367 9 6 0 0.907280 2.135424 -1.394454 10 1 0 1.498969 2.974854 -1.018692 11 1 0 -0.776498 3.558310 -0.137418 12 1 0 0.672973 -1.091753 0.303993 13 6 0 0.300613 2.246826 1.309794 14 1 0 1.110606 3.018702 1.381922 15 1 0 -0.355505 2.379369 2.216431 16 6 0 0.908454 0.856561 1.322024 17 1 0 2.008934 0.940357 1.107094 18 1 0 0.821195 0.403291 2.347348 19 6 0 0.581905 0.118047 -2.507714 20 6 0 -0.057965 2.308049 -2.515470 21 8 0 0.552307 -1.015094 -2.958290 22 8 0 -0.724905 3.235083 -2.945486 23 8 0 -0.217342 1.069611 -3.172027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386493 0.000000 3 C 2.394280 2.715739 0.000000 4 C 1.401915 2.396231 1.392988 0.000000 5 H 1.101724 2.166286 3.398205 2.174637 0.000000 6 H 2.174972 3.389756 2.175671 1.100864 2.509515 7 C 2.719587 2.189013 2.949428 3.047089 3.391882 8 H 3.413005 2.465252 3.716229 3.939822 4.067005 9 C 3.042088 2.879041 2.141820 2.687822 3.887505 10 H 3.883434 3.554482 2.405309 3.383464 4.832017 11 H 3.403978 3.803349 1.101033 2.179126 4.325084 12 H 2.149851 1.102954 3.811110 3.389970 2.482738 13 C 2.848544 2.507482 1.507340 2.476147 3.937950 14 H 3.864664 3.363325 2.172488 3.408523 4.965779 15 H 3.283356 3.142498 2.122520 2.859247 4.276603 16 C 2.503203 1.490189 2.526420 2.914139 3.480448 17 H 3.358371 2.152511 3.179626 3.761833 4.295493 18 H 3.083383 2.130473 3.372022 3.631409 3.910442 19 C 2.882784 2.876104 3.725023 3.316741 3.092694 20 C 3.361907 3.732281 2.681557 2.763434 3.923147 21 O 3.458922 3.448440 4.802279 4.182310 3.310005 22 O 4.189095 4.766102 3.144094 3.274024 4.692467 23 O 3.290598 3.727732 3.598561 3.178486 3.487229 6 7 8 9 10 6 H 0.000000 7 C 3.817813 0.000000 8 H 4.810285 1.093276 0.000000 9 C 3.344500 1.406339 2.237658 0.000000 10 H 4.067553 2.229856 2.698084 1.093588 0.000000 11 H 2.533414 3.682538 4.480511 2.537687 2.508947 12 H 4.289145 2.602300 2.547394 3.654353 4.355348 13 C 3.464846 3.225879 3.578494 2.773700 2.718075 14 H 4.325823 3.562631 3.756221 2.920580 2.432221 15 H 3.717319 4.273602 4.625351 3.833096 3.776202 16 C 4.014328 2.737833 2.759072 3.002457 3.211671 17 H 4.848531 2.597748 2.230780 2.983215 2.986337 18 H 4.692322 3.783927 3.677880 4.124171 4.289819 19 C 3.741960 1.488215 2.242217 2.327021 3.349558 20 C 2.911748 2.331363 3.350828 1.489354 2.260314 21 O 4.520319 2.503209 2.922798 3.535159 4.536286 22 O 3.071820 3.539661 4.542871 2.505788 2.953958 23 O 3.234154 2.359414 3.336286 2.358071 3.348511 11 12 13 14 15 11 H 0.000000 12 H 4.890695 0.000000 13 C 2.230376 3.506622 0.000000 14 H 2.482082 4.271920 1.121197 0.000000 15 H 2.666035 4.094371 1.126964 1.804060 0.000000 16 C 3.502639 2.210829 1.517385 2.172397 2.171750 17 H 4.020089 2.561101 2.160164 2.280798 2.981938 18 H 4.322132 2.536223 2.178565 2.802888 2.303616 19 C 4.393060 3.062287 4.379977 4.880840 5.320701 20 C 2.781111 4.476862 3.842522 4.130406 4.741783 21 O 5.535257 3.265413 5.377733 5.951525 6.254937 22 O 2.827080 5.588800 4.487287 4.705569 5.245387 23 O 3.964232 4.188898 4.662707 5.128436 5.547075 16 17 18 19 20 16 C 0.000000 17 H 1.124399 0.000000 18 H 1.124436 1.799276 0.000000 19 C 3.913941 3.972335 4.869318 0.000000 20 C 4.215109 4.389263 5.296039 2.281579 0.000000 21 O 4.685191 4.740559 5.498537 1.219796 3.407609 22 O 5.151395 5.400282 6.198674 3.408124 1.220292 23 O 4.637812 4.825339 5.655621 1.409107 1.410743 21 22 23 21 O 0.000000 22 O 4.437954 0.000000 23 O 2.232496 2.235668 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804854 -0.753654 1.417356 2 6 0 1.273200 -1.404046 0.285983 3 6 0 1.268160 1.311661 0.298248 4 6 0 0.765590 0.647710 1.414943 5 1 0 0.320775 -1.318809 2.229798 6 1 0 0.196878 1.187294 2.187807 7 6 0 -0.337117 -0.762508 -1.050838 8 1 0 -0.004278 -1.462747 -1.821640 9 6 0 -0.222554 0.638750 -1.084632 10 1 0 0.250255 1.222687 -1.879242 11 1 0 1.121305 2.394221 0.161246 12 1 0 1.142848 -2.496234 0.204495 13 6 0 2.461679 0.698381 -0.388392 14 1 0 2.631843 1.177646 -1.387608 15 1 0 3.358434 0.946614 0.247422 16 6 0 2.353839 -0.806695 -0.548314 17 1 0 2.178769 -1.044153 -1.633320 18 1 0 3.326756 -1.297631 -0.271238 19 6 0 -1.537563 -1.080785 -0.230829 20 6 0 -1.347441 1.192313 -0.280660 21 8 0 -2.098132 -2.108215 0.112757 22 8 0 -1.702430 2.311636 0.051323 23 8 0 -2.126872 0.122124 0.206557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619618 0.8759571 0.6618560 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 470.0834479244 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) = -0.492113483549E-01 A.U. after 16 cycles Convg = 0.3428D-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 -0.006150804 0.003833388 -0.003228053 2 6 0.004098811 -0.004946088 0.003372885 3 6 0.005795550 -0.004344174 0.013862871 4 6 -0.000058976 -0.002788155 -0.001036335 5 1 0.000340015 0.000638906 -0.000445247 6 1 -0.000314563 0.000020208 0.000747229 7 6 -0.000881863 -0.000191227 0.001009835 8 1 -0.001809514 -0.000109080 0.002399307 9 6 0.001477098 0.003344699 -0.001832767 10 1 -0.000692316 -0.000221886 0.000178234 11 1 -0.000496591 -0.000398557 -0.000230043 12 1 0.001804152 0.000630067 -0.000526214 13 6 -0.006182449 0.006088874 -0.006542139 14 1 -0.000350071 0.000017029 -0.001243475 15 1 0.000866599 -0.000049180 -0.000221720 16 6 0.002882085 0.000354850 -0.003190429 17 1 0.000226794 -0.001822590 0.000467270 18 1 -0.001393983 0.000677528 0.000130355 19 6 0.000029925 0.001141851 -0.000543520 20 6 0.000645706 -0.003071604 -0.001587820 21 8 0.000117825 -0.001695079 -0.000419888 22 8 0.000790924 0.001533809 -0.001561333 23 8 -0.000744354 0.001356410 0.000440998 ------------------------------------------------------------------- Cartesian Forces: Max 0.013862871 RMS 0.002882335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009688983 RMS 0.001313168 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 --- -0.09506 -0.00039 0.00338 0.00657 0.00803 Eigenvalues --- 0.00986 0.01119 0.01464 0.01721 0.01858 Eigenvalues --- 0.02098 0.02412 0.02648 0.02704 0.03060 Eigenvalues --- 0.03215 0.03255 0.03469 0.03571 0.03638 Eigenvalues --- 0.03705 0.03859 0.03982 0.04357 0.05292 Eigenvalues --- 0.05648 0.06118 0.06321 0.06571 0.07159 Eigenvalues --- 0.07716 0.08688 0.09680 0.10047 0.10167 Eigenvalues --- 0.11353 0.13139 0.14769 0.15244 0.19404 Eigenvalues --- 0.20214 0.25491 0.27620 0.29388 0.30995 Eigenvalues --- 0.33357 0.34937 0.38029 0.38991 0.39816 Eigenvalues --- 0.39882 0.40122 0.40366 0.40584 0.40698 Eigenvalues --- 0.42543 0.43518 0.44531 0.47711 0.48613 Eigenvalues --- 0.67783 0.94524 0.95777 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.62174 -0.60495 0.14511 0.12776 0.11623 D6 D73 D34 D3 D20 1 0.11555 -0.11510 -0.10618 0.10019 -0.09397 RFO step: Lambda0=3.971673751D-06 Lambda=-3.08954908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08458313 RMS(Int)= 0.00888361 Iteration 2 RMS(Cart)= 0.00827373 RMS(Int)= 0.00119773 Iteration 3 RMS(Cart)= 0.00008880 RMS(Int)= 0.00119447 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62009 0.00512 0.00000 0.01018 0.01030 2.63039 R2 2.64924 -0.00286 0.00000 -0.00550 -0.00500 2.64424 R3 2.08196 -0.00051 0.00000 -0.00146 -0.00146 2.08050 R4 4.13664 -0.00216 0.00000 -0.03755 -0.03743 4.09921 R5 2.08428 0.00010 0.00000 -0.00071 -0.00071 2.08357 R6 2.81605 -0.00044 0.00000 -0.00392 -0.00384 2.81221 R7 2.63237 0.00193 0.00000 -0.00201 -0.00166 2.63071 R8 4.04745 0.00310 0.00000 0.03093 0.03069 4.07815 R9 2.08065 -0.00024 0.00000 0.00218 0.00218 2.08283 R10 2.84846 -0.00969 0.00000 -0.02055 -0.02087 2.82759 R11 2.08033 -0.00012 0.00000 -0.00033 -0.00033 2.08001 R12 2.06599 -0.00078 0.00000 -0.00083 -0.00083 2.06516 R13 2.65760 0.00118 0.00000 0.00500 0.00390 2.66149 R14 2.81232 0.00106 0.00000 0.00206 0.00189 2.81421 R15 2.06658 -0.00048 0.00000 -0.00129 -0.00129 2.06529 R16 2.81447 0.00131 0.00000 -0.00011 -0.00046 2.81401 R17 2.11876 -0.00032 0.00000 0.00155 0.00155 2.12031 R18 2.12965 -0.00069 0.00000 -0.00048 -0.00048 2.12917 R19 2.86744 0.00256 0.00000 0.00740 0.00711 2.87455 R20 2.12481 0.00000 0.00000 -0.00305 -0.00305 2.12176 R21 2.12488 -0.00005 0.00000 0.00285 0.00285 2.12772 R22 2.30508 0.00173 0.00000 0.00158 0.00158 2.30666 R23 2.66283 0.00027 0.00000 -0.00158 -0.00080 2.66203 R24 2.30602 0.00128 0.00000 0.00018 0.00018 2.30620 R25 2.66592 -0.00131 0.00000 -0.00100 -0.00033 2.66559 A1 2.06799 -0.00118 0.00000 -0.00286 -0.00472 2.06328 A2 2.10543 0.00081 0.00000 0.00007 0.00099 2.10642 A3 2.09640 0.00042 0.00000 0.00150 0.00242 2.09882 A4 1.68339 0.00105 0.00000 0.01078 0.01148 1.69487 A5 2.07702 0.00093 0.00000 0.01908 0.01956 2.09658 A6 2.11036 -0.00069 0.00000 -0.01868 -0.02056 2.08980 A7 1.72961 -0.00005 0.00000 -0.02538 -0.02502 1.70459 A8 1.64494 -0.00234 0.00000 0.01869 0.01762 1.66256 A9 2.02783 0.00025 0.00000 -0.00259 -0.00106 2.02677 A10 1.68780 0.00074 0.00000 0.00715 0.00807 1.69587 A11 2.11796 -0.00112 0.00000 -0.01203 -0.01179 2.10617 A12 2.04533 0.00198 0.00000 0.03477 0.03287 2.07821 A13 1.70695 -0.00017 0.00000 0.00020 0.00040 1.70735 A14 1.70031 -0.00081 0.00000 -0.03693 -0.03807 1.66224 A15 2.03640 -0.00076 0.00000 -0.01040 -0.00912 2.02728 A16 2.05751 0.00069 0.00000 0.00728 0.00564 2.06315 A17 2.09811 -0.00032 0.00000 -0.00073 0.00013 2.09824 A18 2.11246 -0.00030 0.00000 -0.00485 -0.00410 2.10837 A19 1.58969 -0.00212 0.00000 -0.03020 -0.02998 1.55971 A20 1.82013 0.00150 0.00000 0.04850 0.04718 1.86731 A21 1.76626 0.00083 0.00000 -0.03089 -0.02977 1.73649 A22 2.20985 0.00009 0.00000 -0.00166 -0.00144 2.20842 A23 2.09102 0.00024 0.00000 0.00823 0.00781 2.09883 A24 1.86716 -0.00030 0.00000 -0.00003 0.00013 1.86729 A25 1.93288 -0.00205 0.00000 -0.04317 -0.04502 1.88787 A26 1.57126 -0.00038 0.00000 -0.01851 -0.01778 1.55349 A27 1.63121 0.00329 0.00000 0.08091 0.08225 1.71346 A28 2.19533 0.00070 0.00000 0.00950 0.00841 2.20373 A29 1.87113 -0.00077 0.00000 -0.00375 -0.00289 1.86824 A30 2.11801 -0.00021 0.00000 -0.01171 -0.01152 2.10650 A31 1.93075 -0.00087 0.00000 -0.00691 -0.00431 1.92643 A32 1.85817 0.00028 0.00000 0.00760 0.00956 1.86773 A33 1.97719 0.00041 0.00000 0.01570 0.00828 1.98547 A34 1.86281 0.00020 0.00000 -0.00592 -0.00704 1.85576 A35 1.91862 0.00073 0.00000 0.00008 0.00210 1.92071 A36 1.91186 -0.00079 0.00000 -0.01180 -0.00953 1.90233 A37 1.97158 -0.00003 0.00000 0.01485 0.00780 1.97937 A38 1.92056 -0.00096 0.00000 -0.00002 0.00168 1.92225 A39 1.89070 0.00043 0.00000 -0.01834 -0.01604 1.87467 A40 1.89889 0.00148 0.00000 0.01211 0.01414 1.91303 A41 1.92368 -0.00099 0.00000 -0.01634 -0.01429 1.90939 A42 1.85490 0.00005 0.00000 0.00714 0.00615 1.86104 A43 2.35468 -0.00046 0.00000 -0.00345 -0.00314 2.35154 A44 1.90266 0.00028 0.00000 0.00136 0.00074 1.90340 A45 2.02574 0.00018 0.00000 0.00214 0.00245 2.02819 A46 2.35675 -0.00056 0.00000 -0.00326 -0.00291 2.35384 A47 1.89839 0.00089 0.00000 0.00453 0.00353 1.90192 A48 2.02768 -0.00032 0.00000 -0.00061 -0.00026 2.02742 A49 1.88528 -0.00010 0.00000 -0.00166 -0.00140 1.88389 D1 -1.13560 0.00015 0.00000 -0.00482 -0.00421 -1.13980 D2 -2.95357 -0.00066 0.00000 0.01355 0.01317 -2.94041 D3 0.59043 -0.00212 0.00000 0.02015 0.01910 0.60953 D4 1.83128 0.00050 0.00000 -0.01307 -0.01222 1.81906 D5 0.01331 -0.00031 0.00000 0.00531 0.00515 0.01845 D6 -2.72588 -0.00176 0.00000 0.01190 0.01108 -2.71479 D7 -0.05872 0.00000 0.00000 0.04383 0.04394 -0.01478 D8 2.89896 0.00040 0.00000 0.05359 0.05392 2.95289 D9 -3.02653 -0.00039 0.00000 0.05217 0.05207 -2.97447 D10 -0.06885 0.00001 0.00000 0.06193 0.06205 -0.00680 D11 -2.95625 -0.00094 0.00000 -0.06944 -0.07040 -3.02665 D12 1.08689 -0.00065 0.00000 -0.06837 -0.06875 1.01814 D13 -0.84963 -0.00109 0.00000 -0.07258 -0.07219 -0.92182 D14 -0.84760 0.00028 0.00000 -0.05267 -0.05304 -0.90064 D15 -3.08764 0.00057 0.00000 -0.05159 -0.05139 -3.13903 D16 1.25903 0.00014 0.00000 -0.05580 -0.05483 1.20419 D17 1.20124 0.00002 0.00000 -0.05546 -0.05469 1.14654 D18 -1.03880 0.00031 0.00000 -0.05439 -0.05304 -1.09185 D19 -2.97533 -0.00013 0.00000 -0.05860 -0.05648 -3.03181 D20 -0.39959 0.00108 0.00000 -0.15970 -0.15944 -0.55903 D21 -2.52555 -0.00011 0.00000 -0.18555 -0.18454 -2.71009 D22 1.73664 0.00011 0.00000 -0.18371 -0.18376 1.55288 D23 1.34793 0.00073 0.00000 -0.13877 -0.13920 1.20873 D24 -0.77803 -0.00045 0.00000 -0.16462 -0.16431 -0.94234 D25 -2.79903 -0.00023 0.00000 -0.16278 -0.16352 -2.96255 D26 3.13363 -0.00050 0.00000 -0.15819 -0.15853 2.97511 D27 1.00767 -0.00168 0.00000 -0.18405 -0.18363 0.82404 D28 -1.01333 -0.00146 0.00000 -0.18220 -0.18284 -1.19617 D29 1.16311 0.00002 0.00000 -0.01184 -0.01221 1.15090 D30 -1.79299 -0.00038 0.00000 -0.02216 -0.02273 -1.81572 D31 2.96767 0.00000 0.00000 -0.01012 -0.00968 2.95799 D32 0.01157 -0.00040 0.00000 -0.02044 -0.02020 -0.00863 D33 -0.61576 0.00009 0.00000 0.01864 0.01975 -0.59601 D34 2.71132 -0.00031 0.00000 0.00833 0.00923 2.72056 D35 -0.91694 -0.00084 0.00000 -0.06753 -0.06654 -0.98349 D36 3.11976 -0.00081 0.00000 -0.05596 -0.05573 3.06403 D37 1.00060 -0.00070 0.00000 -0.04594 -0.04636 0.95424 D38 -3.06395 0.00018 0.00000 -0.05684 -0.05637 -3.12031 D39 0.97275 0.00021 0.00000 -0.04528 -0.04555 0.92720 D40 -1.14641 0.00032 0.00000 -0.03526 -0.03618 -1.18259 D41 1.15367 0.00119 0.00000 -0.03780 -0.03892 1.11475 D42 -1.09281 0.00122 0.00000 -0.02623 -0.02810 -1.12092 D43 3.07121 0.00133 0.00000 -0.01621 -0.01873 3.05248 D44 2.91919 0.00010 0.00000 -0.15524 -0.15620 2.76298 D45 -1.34652 0.00005 0.00000 -0.16151 -0.16142 -1.50794 D46 0.75588 -0.00049 0.00000 -0.16169 -0.16179 0.59410 D47 1.14780 -0.00077 0.00000 -0.15138 -0.15116 0.99663 D48 -3.11791 -0.00082 0.00000 -0.15764 -0.15638 3.00890 D49 -1.01551 -0.00136 0.00000 -0.15782 -0.15675 -1.17225 D50 -0.64341 0.00006 0.00000 -0.12896 -0.12938 -0.77279 D51 1.37407 0.00000 0.00000 -0.13522 -0.13460 1.23947 D52 -2.80671 -0.00054 0.00000 -0.13540 -0.13497 -2.94168 D53 -0.10085 0.00084 0.00000 0.08044 0.08005 -0.02081 D54 1.74711 -0.00103 0.00000 0.02375 0.02278 1.76989 D55 -1.85761 -0.00177 0.00000 0.00679 0.00599 -1.85162 D56 -1.88681 0.00236 0.00000 0.08129 0.08167 -1.80514 D57 -0.03885 0.00050 0.00000 0.02460 0.02440 -0.01445 D58 2.63961 -0.00025 0.00000 0.00764 0.00761 2.64722 D59 1.76136 0.00225 0.00000 0.06546 0.06584 1.82720 D60 -2.67387 0.00039 0.00000 0.00877 0.00858 -2.66529 D61 0.00459 -0.00036 0.00000 -0.00819 -0.00821 -0.00362 D62 -1.25170 0.00144 0.00000 0.03809 0.03735 -1.21436 D63 1.90590 0.00204 0.00000 0.03385 0.03293 1.93883 D64 0.45513 -0.00050 0.00000 -0.01412 -0.01406 0.44107 D65 -2.67045 0.00010 0.00000 -0.01837 -0.01847 -2.68893 D66 3.13129 -0.00043 0.00000 -0.00278 -0.00244 3.12885 D67 0.00571 0.00017 0.00000 -0.00702 -0.00685 -0.00115 D68 1.12513 0.00182 0.00000 0.06669 0.06722 1.19235 D69 -1.98511 0.00158 0.00000 0.03822 0.03882 -1.94629 D70 3.09681 0.00068 0.00000 0.04926 0.04910 -3.13728 D71 -0.01343 0.00043 0.00000 0.02079 0.02069 0.00726 D72 -0.48307 0.00027 0.00000 0.03989 0.03966 -0.44342 D73 2.68987 0.00002 0.00000 0.01142 0.01125 2.70112 D74 -0.24575 0.00013 0.00000 0.21712 0.21754 -0.02821 D75 1.89237 -0.00006 0.00000 0.23580 0.23554 2.12791 D76 -2.36342 0.00031 0.00000 0.24224 0.24296 -2.12046 D77 -2.41566 0.00041 0.00000 0.21462 0.21548 -2.20018 D78 -0.27754 0.00023 0.00000 0.23330 0.23348 -0.04406 D79 1.74985 0.00059 0.00000 0.23974 0.24090 1.99076 D80 1.82591 0.00021 0.00000 0.22868 0.22834 2.05425 D81 -2.31916 0.00003 0.00000 0.24737 0.24634 -2.07282 D82 -0.29177 0.00039 0.00000 0.25380 0.25376 -0.03800 D83 -0.01415 0.00010 0.00000 0.02012 0.01985 0.00570 D84 3.14006 0.00058 0.00000 0.01683 0.01641 -3.12671 D85 0.01697 -0.00032 0.00000 -0.02512 -0.02493 -0.00796 D86 -3.09994 -0.00050 0.00000 -0.04746 -0.04729 3.13596 Item Value Threshold Converged? Maximum Force 0.009689 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.396109 0.001800 NO RMS Displacement 0.087933 0.001200 NO Predicted change in Energy=-2.493045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032695 0.156245 -0.127675 2 6 0 0.267058 -0.080008 0.310888 3 6 0 -0.588681 2.492619 0.158193 4 6 0 -1.470648 1.482329 -0.215193 5 1 0 -1.636934 -0.657046 -0.558432 6 1 0 -2.418833 1.720386 -0.720956 7 6 0 1.288025 0.848944 -1.362470 8 1 0 2.240622 0.490396 -0.964605 9 6 0 0.853243 2.187397 -1.418173 10 1 0 1.402735 3.061103 -1.058816 11 1 0 -0.821382 3.548905 -0.053775 12 1 0 0.709782 -1.085107 0.213699 13 6 0 0.374593 2.240748 1.275139 14 1 0 1.245796 2.944400 1.205827 15 1 0 -0.160046 2.492122 2.234537 16 6 0 0.869072 0.803945 1.345690 17 1 0 1.988823 0.786435 1.265082 18 1 0 0.611584 0.368783 2.351713 19 6 0 0.625113 0.129042 -2.484992 20 6 0 -0.074459 2.297014 -2.577830 21 8 0 0.648980 -1.017303 -2.903641 22 8 0 -0.722022 3.201473 -3.079791 23 8 0 -0.191660 1.032807 -3.192440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391945 0.000000 3 C 2.395311 2.715514 0.000000 4 C 1.399271 2.395262 1.392110 0.000000 5 H 1.100954 2.171146 3.395994 2.173106 0.000000 6 H 2.172533 3.394132 2.172258 1.100692 2.507980 7 C 2.718510 2.169206 2.921662 3.054128 3.386720 8 H 3.395102 2.418099 3.643422 3.913959 4.064117 9 C 3.057406 2.911081 2.158062 2.710120 3.876983 10 H 3.903402 3.610046 2.402087 3.385344 4.828521 11 H 3.400038 3.806138 1.102189 2.172174 4.313911 12 H 2.166499 1.102576 3.806470 3.395578 2.507290 13 C 2.879844 2.515403 1.496297 2.490222 3.975605 14 H 3.839734 3.302406 2.160312 3.396471 4.938943 15 H 3.434805 3.240169 2.120126 2.956102 4.460845 16 C 2.491392 1.488156 2.527215 2.893242 3.469905 17 H 3.386219 2.150741 3.283259 3.826672 4.307547 18 H 2.982648 2.117800 3.280677 3.487790 3.817997 19 C 2.882016 2.826456 3.747828 3.372771 3.073504 20 C 3.391810 3.756536 2.790789 2.862710 3.904583 21 O 3.451266 3.370101 4.819355 4.238954 3.294722 22 O 4.252638 4.821110 3.317347 3.423714 4.699201 23 O 3.296739 3.704334 3.676332 3.271372 3.447089 6 7 8 9 10 6 H 0.000000 7 C 3.861573 0.000000 8 H 4.825222 1.092838 0.000000 9 C 3.377971 1.408402 2.238383 0.000000 10 H 4.063994 2.235847 2.705451 1.092905 0.000000 11 H 2.518027 3.667706 4.422664 2.553361 2.488926 12 H 4.304951 2.561099 2.492806 3.659627 4.392100 13 C 3.472521 3.119048 3.400331 2.736034 2.679068 14 H 4.317431 3.314946 3.423826 2.759081 2.273072 15 H 3.799031 4.211343 4.472653 3.802881 3.689471 16 C 3.990139 2.740744 2.704981 3.090813 3.340839 17 H 4.923824 2.720120 2.263304 3.232970 3.304257 18 H 4.522339 3.805691 3.696825 4.192588 4.416584 19 C 3.861322 1.489216 2.247671 2.329586 3.351963 20 C 3.045746 2.330315 3.350517 1.489111 2.252407 21 O 4.655162 2.503290 2.926832 3.538141 4.539265 22 O 3.261424 3.538908 4.538856 2.504153 2.935751 23 O 3.397248 2.360522 3.342672 2.360704 3.347900 11 12 13 14 15 11 H 0.000000 12 H 4.887747 0.000000 13 C 2.215320 3.507181 0.000000 14 H 2.495045 4.184322 1.122018 0.000000 15 H 2.605864 4.199638 1.126709 1.799776 0.000000 16 C 3.514391 2.208006 1.521147 2.177850 2.167736 17 H 4.155463 2.498804 2.172755 2.283070 2.909785 18 H 4.237090 2.587381 2.172424 2.889477 2.262236 19 C 4.438313 2.960450 4.319797 4.683335 5.336158 20 C 2.914786 4.454932 3.879457 4.059340 4.817081 21 O 5.579781 3.118670 5.305882 5.739251 6.274668 22 O 3.047516 5.592129 4.592491 4.722808 5.390833 23 O 4.071672 4.110954 4.662513 5.006518 5.619847 16 17 18 19 20 16 C 0.000000 17 H 1.122785 0.000000 18 H 1.125944 1.803327 0.000000 19 C 3.897323 4.044122 4.842662 0.000000 20 C 4.302733 4.615945 5.337520 2.279939 0.000000 21 O 4.628411 4.735704 5.435197 1.220633 3.407964 22 O 5.278693 5.662067 6.269280 3.407109 1.220388 23 O 4.666064 4.968371 5.641255 1.408684 1.410568 21 22 23 21 O 0.000000 22 O 4.439454 0.000000 23 O 2.234509 2.235417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839219 -0.711021 1.429619 2 6 0 1.297402 -1.361078 0.287252 3 6 0 1.280078 1.354353 0.299403 4 6 0 0.821584 0.688137 1.432500 5 1 0 0.343101 -1.273670 2.235468 6 1 0 0.305967 1.234035 2.237271 7 6 0 -0.287471 -0.712781 -1.044418 8 1 0 0.113204 -1.369015 -1.821021 9 6 0 -0.272515 0.695539 -1.046944 10 1 0 0.154598 1.336119 -1.822620 11 1 0 1.127237 2.439878 0.184976 12 1 0 1.150608 -2.447797 0.172495 13 6 0 2.405058 0.760054 -0.488084 14 1 0 2.402711 1.160724 -1.536122 15 1 0 3.363291 1.116740 -0.014760 16 6 0 2.400483 -0.760910 -0.511257 17 1 0 2.349250 -1.121417 -1.573356 18 1 0 3.370522 -1.144322 -0.087265 19 6 0 -1.469636 -1.133921 -0.242613 20 6 0 -1.447892 1.145898 -0.251258 21 8 0 -1.957169 -2.208468 0.069803 22 8 0 -1.910621 2.230735 0.062365 23 8 0 -2.142004 0.013121 0.222798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568553 0.8647380 0.6549217 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 469.0492159221 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) = -0.513013504797E-01 A.U. after 15 cycles Convg = 0.9373D-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 -0.000973149 0.001565640 -0.002298417 2 6 0.000208317 -0.002001127 0.000365336 3 6 0.003813309 -0.001038608 0.004809535 4 6 -0.000441550 -0.001792092 -0.000673729 5 1 -0.000057428 0.000205806 0.000121573 6 1 -0.000134482 -0.000025899 0.000208438 7 6 -0.001148004 0.000316857 0.000386512 8 1 -0.000493615 0.000327265 0.000886072 9 6 0.000136797 -0.000272067 -0.000393529 10 1 0.000089419 -0.000196801 0.000053509 11 1 -0.000391990 -0.000491416 -0.000261768 12 1 -0.000260034 -0.000060571 -0.000214738 13 6 -0.002867086 0.002596173 -0.001039870 14 1 -0.000151556 -0.000090755 -0.000792304 15 1 0.000167979 0.000068765 -0.000084633 16 6 0.001894054 0.001080822 -0.000653671 17 1 0.000035986 -0.000557110 0.000199671 18 1 0.000096535 0.000387376 0.000150629 19 6 0.000288394 0.000143926 -0.000512054 20 6 -0.000216849 -0.001556083 -0.000373959 21 8 -0.000004016 -0.000106282 0.000011510 22 8 0.000245167 0.000404732 -0.000380580 23 8 0.000163803 0.001091447 0.000486465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004809535 RMS 0.001119300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003449387 RMS 0.000495951 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09533 0.00092 0.00200 0.00578 0.00788 Eigenvalues --- 0.00992 0.01105 0.01450 0.01695 0.01862 Eigenvalues --- 0.02168 0.02419 0.02658 0.02696 0.03075 Eigenvalues --- 0.03233 0.03277 0.03475 0.03603 0.03659 Eigenvalues --- 0.03706 0.03862 0.03984 0.04384 0.05345 Eigenvalues --- 0.05762 0.06154 0.06331 0.06576 0.07173 Eigenvalues --- 0.07773 0.08860 0.09700 0.10040 0.10215 Eigenvalues --- 0.11453 0.13279 0.15009 0.15468 0.19450 Eigenvalues --- 0.20212 0.25772 0.27599 0.29494 0.31033 Eigenvalues --- 0.33408 0.35221 0.38140 0.39101 0.39823 Eigenvalues --- 0.39884 0.40125 0.40372 0.40587 0.40703 Eigenvalues --- 0.42633 0.43545 0.44697 0.47841 0.49017 Eigenvalues --- 0.68106 0.94521 0.95781 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 -0.62243 -0.60442 0.14595 0.13007 0.11511 R7 D73 D34 D3 D20 1 0.11468 -0.11446 -0.10644 0.09960 -0.09464 RFO step: Lambda0=8.972916400D-07 Lambda=-4.53217419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03186669 RMS(Int)= 0.00045573 Iteration 2 RMS(Cart)= 0.00059260 RMS(Int)= 0.00011353 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63039 0.00102 0.00000 -0.00070 -0.00067 2.62972 R2 2.64424 -0.00143 0.00000 -0.00305 -0.00295 2.64129 R3 2.08050 -0.00017 0.00000 -0.00033 -0.00033 2.08017 R4 4.09921 -0.00101 0.00000 -0.00225 -0.00224 4.09697 R5 2.08357 -0.00003 0.00000 -0.00037 -0.00037 2.08320 R6 2.81221 0.00156 0.00000 0.00367 0.00369 2.81590 R7 2.63071 0.00139 0.00000 0.00550 0.00556 2.63627 R8 4.07815 0.00034 0.00000 0.00419 0.00415 4.08229 R9 2.08283 -0.00034 0.00000 0.00055 0.00055 2.08338 R10 2.82759 -0.00345 0.00000 -0.02214 -0.02220 2.80540 R11 2.08001 0.00001 0.00000 -0.00002 -0.00002 2.07999 R12 2.06516 -0.00022 0.00000 -0.00024 -0.00024 2.06493 R13 2.66149 -0.00073 0.00000 -0.00229 -0.00242 2.65908 R14 2.81421 0.00017 0.00000 -0.00048 -0.00049 2.81372 R15 2.06529 -0.00009 0.00000 0.00041 0.00041 2.06570 R16 2.81401 0.00022 0.00000 0.00355 0.00351 2.81752 R17 2.12031 -0.00013 0.00000 0.00142 0.00142 2.12173 R18 2.12917 -0.00014 0.00000 -0.00050 -0.00050 2.12868 R19 2.87455 0.00085 0.00000 0.00323 0.00318 2.87773 R20 2.12176 0.00003 0.00000 -0.00019 -0.00019 2.12156 R21 2.12772 -0.00004 0.00000 -0.00008 -0.00008 2.12764 R22 2.30666 0.00010 0.00000 -0.00067 -0.00067 2.30599 R23 2.66203 -0.00016 0.00000 0.00123 0.00130 2.66332 R24 2.30620 0.00033 0.00000 0.00044 0.00044 2.30664 R25 2.66559 -0.00124 0.00000 -0.00723 -0.00718 2.65841 A1 2.06328 -0.00041 0.00000 -0.00278 -0.00291 2.06037 A2 2.10642 0.00034 0.00000 0.00256 0.00261 2.10903 A3 2.09882 0.00013 0.00000 0.00192 0.00194 2.10076 A4 1.69487 0.00016 0.00000 0.00464 0.00452 1.69939 A5 2.09658 -0.00013 0.00000 -0.00594 -0.00593 2.09065 A6 2.08980 0.00013 0.00000 0.00171 0.00167 2.09147 A7 1.70459 0.00018 0.00000 0.01063 0.01080 1.71539 A8 1.66256 -0.00094 0.00000 -0.01633 -0.01634 1.64622 A9 2.02677 0.00023 0.00000 0.00458 0.00462 2.03139 A10 1.69587 -0.00019 0.00000 -0.00997 -0.01009 1.68578 A11 2.10617 -0.00058 0.00000 -0.02137 -0.02143 2.08474 A12 2.07821 0.00116 0.00000 0.01756 0.01756 2.09576 A13 1.70735 0.00004 0.00000 0.00051 0.00056 1.70792 A14 1.66224 -0.00006 0.00000 -0.00053 -0.00059 1.66166 A15 2.02728 -0.00049 0.00000 0.00818 0.00820 2.03548 A16 2.06315 0.00015 0.00000 -0.00012 -0.00019 2.06296 A17 2.09824 -0.00012 0.00000 0.00045 0.00049 2.09874 A18 2.10837 -0.00001 0.00000 -0.00054 -0.00052 2.10785 A19 1.55971 -0.00047 0.00000 -0.01597 -0.01584 1.54387 A20 1.86731 0.00043 0.00000 0.00795 0.00753 1.87484 A21 1.73649 0.00021 0.00000 0.00472 0.00493 1.74142 A22 2.20842 -0.00013 0.00000 -0.00877 -0.00865 2.19977 A23 2.09883 0.00015 0.00000 0.01125 0.01127 2.11010 A24 1.86729 -0.00006 0.00000 0.00053 0.00040 1.86770 A25 1.88787 -0.00042 0.00000 -0.00876 -0.00926 1.87861 A26 1.55349 -0.00022 0.00000 -0.00528 -0.00512 1.54837 A27 1.71346 0.00084 0.00000 0.02912 0.02939 1.74285 A28 2.20373 0.00017 0.00000 -0.00157 -0.00152 2.20222 A29 1.86824 -0.00016 0.00000 -0.00096 -0.00103 1.86721 A30 2.10650 -0.00007 0.00000 -0.00350 -0.00356 2.10293 A31 1.92643 -0.00047 0.00000 -0.00319 -0.00312 1.92331 A32 1.86773 0.00023 0.00000 0.00887 0.00892 1.87665 A33 1.98547 -0.00013 0.00000 -0.00573 -0.00596 1.97950 A34 1.85576 0.00012 0.00000 0.00076 0.00074 1.85650 A35 1.92071 0.00035 0.00000 -0.00101 -0.00108 1.91963 A36 1.90233 -0.00009 0.00000 0.00107 0.00126 1.90359 A37 1.97937 -0.00026 0.00000 0.00486 0.00474 1.98411 A38 1.92225 -0.00025 0.00000 -0.00567 -0.00566 1.91658 A39 1.87467 0.00045 0.00000 0.00227 0.00233 1.87699 A40 1.91303 0.00070 0.00000 0.00608 0.00606 1.91909 A41 1.90939 -0.00048 0.00000 -0.00601 -0.00590 1.90348 A42 1.86104 -0.00017 0.00000 -0.00213 -0.00214 1.85890 A43 2.35154 -0.00002 0.00000 0.00109 0.00113 2.35268 A44 1.90340 -0.00003 0.00000 -0.00116 -0.00125 1.90215 A45 2.02819 0.00005 0.00000 0.00002 0.00006 2.02826 A46 2.35384 -0.00024 0.00000 -0.00215 -0.00208 2.35176 A47 1.90192 0.00030 0.00000 0.00036 0.00023 1.90215 A48 2.02742 -0.00006 0.00000 0.00180 0.00186 2.02928 A49 1.88389 -0.00005 0.00000 0.00136 0.00132 1.88521 D1 -1.13980 -0.00008 0.00000 -0.00023 -0.00011 -1.13992 D2 -2.94041 -0.00036 0.00000 -0.01417 -0.01413 -2.95453 D3 0.60953 -0.00106 0.00000 -0.01621 -0.01620 0.59333 D4 1.81906 0.00028 0.00000 0.01041 0.01052 1.82958 D5 0.01845 0.00001 0.00000 -0.00353 -0.00349 0.01496 D6 -2.71479 -0.00070 0.00000 -0.00557 -0.00556 -2.72036 D7 -0.01478 0.00005 0.00000 0.00894 0.00903 -0.00575 D8 2.95289 0.00017 0.00000 0.00754 0.00759 2.96047 D9 -2.97447 -0.00033 0.00000 -0.00172 -0.00162 -2.97609 D10 -0.00680 -0.00022 0.00000 -0.00313 -0.00307 -0.00987 D11 -3.02665 -0.00023 0.00000 -0.05138 -0.05147 -3.07812 D12 1.01814 -0.00001 0.00000 -0.03772 -0.03788 0.98026 D13 -0.92182 -0.00015 0.00000 -0.04252 -0.04256 -0.96438 D14 -0.90064 -0.00028 0.00000 -0.05398 -0.05397 -0.95461 D15 -3.13903 -0.00006 0.00000 -0.04033 -0.04038 3.10378 D16 1.20419 -0.00021 0.00000 -0.04513 -0.04507 1.15913 D17 1.14654 -0.00021 0.00000 -0.05070 -0.05073 1.09581 D18 -1.09185 0.00001 0.00000 -0.03705 -0.03714 -1.12899 D19 -3.03181 -0.00013 0.00000 -0.04185 -0.04183 -3.07364 D20 -0.55903 0.00075 0.00000 -0.00847 -0.00853 -0.56756 D21 -2.71009 0.00021 0.00000 -0.01563 -0.01557 -2.72567 D22 1.55288 0.00029 0.00000 -0.01140 -0.01136 1.54152 D23 1.20873 0.00040 0.00000 -0.01249 -0.01271 1.19601 D24 -0.94234 -0.00014 0.00000 -0.01966 -0.01976 -0.96210 D25 -2.96255 -0.00006 0.00000 -0.01542 -0.01555 -2.97810 D26 2.97511 0.00015 0.00000 -0.00807 -0.00816 2.96695 D27 0.82404 -0.00039 0.00000 -0.01523 -0.01520 0.80884 D28 -1.19617 -0.00030 0.00000 -0.01099 -0.01099 -1.20716 D29 1.15090 0.00004 0.00000 0.00673 0.00649 1.15739 D30 -1.81572 -0.00006 0.00000 0.00804 0.00784 -1.80788 D31 2.95799 -0.00018 0.00000 -0.00486 -0.00469 2.95329 D32 -0.00863 -0.00029 0.00000 -0.00355 -0.00334 -0.01197 D33 -0.59601 -0.00004 0.00000 0.00922 0.00930 -0.58672 D34 2.72056 -0.00014 0.00000 0.01053 0.01065 2.73120 D35 -0.98349 -0.00034 0.00000 -0.04484 -0.04467 -1.02816 D36 3.06403 -0.00033 0.00000 -0.03896 -0.03893 3.02510 D37 0.95424 -0.00028 0.00000 -0.03649 -0.03653 0.91771 D38 -3.12031 0.00030 0.00000 -0.02039 -0.02024 -3.14056 D39 0.92720 0.00030 0.00000 -0.01451 -0.01450 0.91270 D40 -1.18259 0.00035 0.00000 -0.01204 -0.01210 -1.19469 D41 1.11475 0.00081 0.00000 -0.02875 -0.02862 1.08613 D42 -1.12092 0.00081 0.00000 -0.02287 -0.02288 -1.14380 D43 3.05248 0.00086 0.00000 -0.02041 -0.02048 3.03200 D44 2.76298 -0.00022 0.00000 -0.04016 -0.04027 2.72272 D45 -1.50794 -0.00019 0.00000 -0.03597 -0.03605 -1.54399 D46 0.59410 -0.00022 0.00000 -0.03202 -0.03200 0.56210 D47 0.99663 -0.00020 0.00000 -0.03184 -0.03170 0.96493 D48 3.00890 -0.00017 0.00000 -0.02765 -0.02748 2.98141 D49 -1.17225 -0.00020 0.00000 -0.02370 -0.02344 -1.19569 D50 -0.77279 -0.00013 0.00000 -0.03371 -0.03362 -0.80642 D51 1.23947 -0.00010 0.00000 -0.02952 -0.02940 1.21007 D52 -2.94168 -0.00012 0.00000 -0.02558 -0.02536 -2.96704 D53 -0.02081 0.00042 0.00000 0.04870 0.04867 0.02787 D54 1.76989 -0.00013 0.00000 0.03362 0.03353 1.80342 D55 -1.85162 -0.00029 0.00000 0.01981 0.01975 -1.83187 D56 -1.80514 0.00075 0.00000 0.06756 0.06759 -1.73755 D57 -0.01445 0.00020 0.00000 0.05248 0.05245 0.03801 D58 2.64722 0.00005 0.00000 0.03868 0.03867 2.68589 D59 1.82720 0.00081 0.00000 0.05742 0.05746 1.88465 D60 -2.66529 0.00025 0.00000 0.04235 0.04231 -2.62298 D61 -0.00362 0.00010 0.00000 0.02854 0.02853 0.02491 D62 -1.21436 0.00036 0.00000 -0.01716 -0.01742 -1.23178 D63 1.93883 0.00044 0.00000 -0.01222 -0.01255 1.92628 D64 0.44107 -0.00004 0.00000 -0.03070 -0.03070 0.41037 D65 -2.68893 0.00005 0.00000 -0.02576 -0.02584 -2.71476 D66 3.12885 -0.00017 0.00000 -0.02781 -0.02769 3.10116 D67 -0.00115 -0.00009 0.00000 -0.02288 -0.02282 -0.02397 D68 1.19235 0.00036 0.00000 -0.02318 -0.02295 1.16940 D69 -1.94629 0.00010 0.00000 -0.02692 -0.02664 -1.97293 D70 -3.13728 0.00019 0.00000 -0.02162 -0.02173 3.12418 D71 0.00726 -0.00007 0.00000 -0.02536 -0.02542 -0.01816 D72 -0.44342 0.00013 0.00000 -0.03392 -0.03395 -0.47737 D73 2.70112 -0.00013 0.00000 -0.03765 -0.03764 2.66348 D74 -0.02821 -0.00016 0.00000 0.02987 0.02987 0.00166 D75 2.12791 -0.00014 0.00000 0.03055 0.03050 2.15841 D76 -2.12046 -0.00022 0.00000 0.02801 0.02797 -2.09249 D77 -2.20018 0.00028 0.00000 0.03914 0.03922 -2.16096 D78 -0.04406 0.00031 0.00000 0.03982 0.03985 -0.00422 D79 1.99076 0.00022 0.00000 0.03728 0.03732 2.02807 D80 2.05425 -0.00001 0.00000 0.03817 0.03821 2.09246 D81 -2.07282 0.00001 0.00000 0.03885 0.03884 -2.03398 D82 -0.03800 -0.00007 0.00000 0.03631 0.03631 -0.00169 D83 0.00570 0.00005 0.00000 0.00691 0.00680 0.01250 D84 -3.12671 0.00011 0.00000 0.01081 0.01063 -3.11607 D85 -0.00796 0.00001 0.00000 0.01092 0.01102 0.00306 D86 3.13596 -0.00019 0.00000 0.00798 0.00810 -3.13913 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.182645 0.001800 NO RMS Displacement 0.031943 0.001200 NO Predicted change in Energy=-2.443649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050987 0.166649 -0.134363 2 6 0 0.246177 -0.084371 0.302531 3 6 0 -0.581830 2.494771 0.185447 4 6 0 -1.477251 1.496234 -0.198381 5 1 0 -1.664445 -0.636033 -0.571503 6 1 0 -2.425856 1.751081 -0.695072 7 6 0 1.283854 0.864581 -1.347632 8 1 0 2.226926 0.531670 -0.907398 9 6 0 0.828983 2.194041 -1.422618 10 1 0 1.369196 3.081060 -1.081619 11 1 0 -0.824796 3.549830 -0.022580 12 1 0 0.673116 -1.095363 0.198308 13 6 0 0.396425 2.239189 1.272456 14 1 0 1.281528 2.921706 1.165795 15 1 0 -0.099550 2.512311 2.246261 16 6 0 0.861301 0.790624 1.340043 17 1 0 1.980337 0.743338 1.262979 18 1 0 0.591668 0.364511 2.346708 19 6 0 0.670753 0.129434 -2.488099 20 6 0 -0.094465 2.273161 -2.590511 21 8 0 0.745632 -1.010978 -2.915801 22 8 0 -0.767316 3.157537 -3.095549 23 8 0 -0.161332 1.010645 -3.207422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391590 0.000000 3 C 2.396360 2.711323 0.000000 4 C 1.397711 2.391533 1.395055 0.000000 5 H 1.100781 2.172267 3.398081 2.172745 0.000000 6 H 2.171424 3.391733 2.174585 1.100681 2.508650 7 C 2.722244 2.168023 2.913525 3.056707 3.398042 8 H 3.387557 2.401417 3.596830 3.892816 4.076657 9 C 3.050280 2.916670 2.160256 2.702666 3.866639 10 H 3.904916 3.632766 2.399103 3.375506 4.824932 11 H 3.392577 3.802643 1.102478 2.161911 4.304390 12 H 2.162378 1.102382 3.803172 3.390843 2.503555 13 C 2.893020 2.522352 1.484552 2.495197 3.989269 14 H 3.836845 3.294491 2.148361 3.391726 4.935024 15 H 3.474872 3.261957 2.116566 2.984417 4.505636 16 C 2.494006 1.490109 2.513928 2.886773 3.474011 17 H 3.387339 2.148225 3.285314 3.828491 4.307252 18 H 2.982144 2.121207 3.253637 3.469684 3.821922 19 C 2.916478 2.830829 3.783072 3.424160 3.116477 20 C 3.374165 3.747491 2.827115 2.870191 3.873583 21 O 3.514404 3.386106 4.865200 4.314127 3.383015 22 O 4.218353 4.804590 3.352403 3.414310 4.644009 23 O 3.308702 3.699310 3.727065 3.319905 3.452386 6 7 8 9 10 6 H 0.000000 7 C 3.869581 0.000000 8 H 4.814606 1.092714 0.000000 9 C 3.364448 1.407123 2.232303 0.000000 10 H 4.039886 2.234015 2.695448 1.093120 0.000000 11 H 2.500228 3.662339 4.382374 2.556023 2.480909 12 H 4.301627 2.569886 2.506820 3.670406 4.423262 13 C 3.474865 3.089003 3.319355 2.729940 2.682667 14 H 4.310206 3.247935 3.302147 2.726568 2.254761 15 H 3.826566 4.188662 4.391012 3.797913 3.681776 16 C 3.983663 2.721694 2.642532 3.098858 3.371720 17 H 4.925855 2.704641 2.194572 3.262299 3.366835 18 H 4.503383 3.791747 3.645712 4.196585 4.442704 19 C 3.928571 1.488959 2.254348 2.328710 3.343367 20 C 3.049695 2.329937 3.354776 1.490969 2.252056 21 O 4.755937 2.503309 2.933885 3.536763 4.527453 22 O 3.239007 3.538384 4.544082 2.505034 2.937082 23 O 3.462401 2.359812 3.350121 2.359380 3.338888 11 12 13 14 15 11 H 0.000000 12 H 4.885730 0.000000 13 C 2.210493 3.514198 0.000000 14 H 2.498674 4.176487 1.122770 0.000000 15 H 2.598088 4.219767 1.126446 1.800663 0.000000 16 C 3.508971 2.212673 1.522832 2.179097 2.169947 17 H 4.171071 2.494629 2.178632 2.289775 2.902075 18 H 4.214992 2.598748 2.169459 2.899950 2.258521 19 C 4.473764 2.952442 4.320659 4.639048 5.355897 20 C 2.959313 4.440005 3.894181 4.052628 4.842683 21 O 5.624762 3.116095 5.312911 5.693207 6.306725 22 O 3.098441 5.568797 4.612714 4.734177 5.421915 23 O 4.126847 4.090302 4.678646 4.985883 5.656985 16 17 18 19 20 16 C 0.000000 17 H 1.122682 0.000000 18 H 1.125900 1.801771 0.000000 19 C 3.889492 4.020258 4.841165 0.000000 20 C 4.308208 4.636221 5.337589 2.278511 0.000000 21 O 4.622916 4.697267 5.441477 1.220277 3.405459 22 O 5.284803 5.689879 6.266259 3.406824 1.220620 23 O 4.666222 4.964140 5.642062 1.409370 1.406769 21 22 23 21 O 0.000000 22 O 4.438225 0.000000 23 O 2.234857 2.233580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834707 -0.658566 1.461508 2 6 0 1.273712 -1.361379 0.343540 3 6 0 1.330759 1.347677 0.248470 4 6 0 0.860475 0.738023 1.411798 5 1 0 0.330198 -1.176612 2.291459 6 1 0 0.367919 1.330020 2.198200 7 6 0 -0.285567 -0.718750 -1.018811 8 1 0 0.144921 -1.378604 -1.775973 9 6 0 -0.271221 0.688108 -1.042010 10 1 0 0.142331 1.316188 -1.835359 11 1 0 1.196003 2.433478 0.113063 12 1 0 1.103354 -2.448572 0.278467 13 6 0 2.412428 0.707863 -0.541799 14 1 0 2.370432 1.055177 -1.608673 15 1 0 3.395129 1.071217 -0.128091 16 6 0 2.382207 -0.813724 -0.488168 17 1 0 2.320540 -1.232630 -1.527943 18 1 0 3.350588 -1.185528 -0.050390 19 6 0 -1.486525 -1.129351 -0.240283 20 6 0 -1.445470 1.148780 -0.247083 21 8 0 -1.994731 -2.198363 0.056393 22 8 0 -1.895977 2.238750 0.067437 23 8 0 -2.153598 0.025087 0.216454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576346 0.8593140 0.6521961 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 468.7551397038 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) = -0.513700076053E-01 A.U. after 15 cycles Convg = 0.2893D-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 -0.000644219 0.000703835 -0.000915613 2 6 -0.000089197 -0.001197571 0.001259512 3 6 -0.005244783 -0.000296885 -0.003815211 4 6 0.001219715 0.000885596 0.000116089 5 1 0.000082885 0.000158030 0.000009001 6 1 -0.000037483 0.000190158 0.000353878 7 6 0.000073670 -0.000271671 -0.000547132 8 1 0.000203309 -0.000344758 -0.000708516 9 6 -0.000724438 0.000890026 -0.000428990 10 1 -0.000328881 -0.000079349 0.000362355 11 1 0.000341235 0.000358409 0.000258998 12 1 0.000540688 0.000213839 -0.000087313 13 6 0.002348525 -0.000574140 0.002570938 14 1 0.000017665 -0.000121215 -0.000046078 15 1 0.000085911 -0.000021898 0.000098833 16 6 0.001321324 -0.000379696 0.000390042 17 1 0.000053824 0.000190301 0.000562998 18 1 -0.000022877 -0.000100101 0.000028691 19 6 0.000406835 0.000134160 0.000581591 20 6 0.000634036 0.001098200 0.000905423 21 8 -0.000225423 -0.000431353 0.000030406 22 8 0.000331324 0.000279474 -0.000252815 23 8 -0.000343645 -0.001283390 -0.000727088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244783 RMS 0.001032000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004093917 RMS 0.000463525 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 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09567 -0.00189 0.00330 0.00626 0.00859 Eigenvalues --- 0.00994 0.01108 0.01450 0.01691 0.01870 Eigenvalues --- 0.02175 0.02422 0.02655 0.02725 0.03073 Eigenvalues --- 0.03238 0.03280 0.03470 0.03624 0.03683 Eigenvalues --- 0.03728 0.03895 0.03987 0.04386 0.05348 Eigenvalues --- 0.05758 0.06151 0.06331 0.06573 0.07187 Eigenvalues --- 0.07776 0.08917 0.09699 0.10066 0.10235 Eigenvalues --- 0.11488 0.13312 0.15039 0.15491 0.19491 Eigenvalues --- 0.20222 0.26178 0.27610 0.29526 0.31056 Eigenvalues --- 0.33465 0.35316 0.38156 0.39112 0.39829 Eigenvalues --- 0.39884 0.40126 0.40376 0.40587 0.40705 Eigenvalues --- 0.42641 0.43566 0.44721 0.47893 0.49076 Eigenvalues --- 0.68216 0.94522 0.95783 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.62342 0.60308 -0.14575 -0.12711 -0.11441 R7 D73 D34 D3 D20 1 -0.11397 0.11098 0.10793 -0.09981 0.09378 RFO step: Lambda0=3.522648261D-06 Lambda=-1.98307989D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06705269 RMS(Int)= 0.00242879 Iteration 2 RMS(Cart)= 0.00312377 RMS(Int)= 0.00054031 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00054030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62972 0.00133 0.00000 0.01155 0.01185 2.64158 R2 2.64129 0.00028 0.00000 -0.00054 -0.00006 2.64123 R3 2.08017 -0.00016 0.00000 -0.00061 -0.00061 2.07956 R4 4.09697 0.00043 0.00000 -0.00610 -0.00663 4.09034 R5 2.08320 0.00002 0.00000 -0.00057 -0.00057 2.08263 R6 2.81590 0.00093 0.00000 -0.00286 -0.00302 2.81288 R7 2.63627 -0.00177 0.00000 -0.01828 -0.01812 2.61815 R8 4.08229 0.00028 0.00000 -0.02072 -0.02049 4.06180 R9 2.08338 0.00022 0.00000 -0.00076 -0.00076 2.08262 R10 2.80540 0.00409 0.00000 0.06016 0.06033 2.86572 R11 2.07999 -0.00008 0.00000 0.00039 0.00039 2.08038 R12 2.06493 0.00000 0.00000 -0.00081 -0.00081 2.06412 R13 2.65908 0.00107 0.00000 0.00292 0.00215 2.66123 R14 2.81372 -0.00021 0.00000 -0.00667 -0.00680 2.80693 R15 2.06570 -0.00011 0.00000 0.00081 0.00081 2.06651 R16 2.81752 -0.00058 0.00000 -0.01059 -0.01060 2.80692 R17 2.12173 -0.00006 0.00000 -0.00083 -0.00083 2.12090 R18 2.12868 0.00004 0.00000 -0.00373 -0.00373 2.12495 R19 2.87773 0.00036 0.00000 0.00499 0.00503 2.88277 R20 2.12156 0.00001 0.00000 -0.00205 -0.00205 2.11952 R21 2.12764 0.00007 0.00000 0.00139 0.00139 2.12904 R22 2.30599 0.00038 0.00000 0.00133 0.00133 2.30732 R23 2.66332 0.00022 0.00000 0.00219 0.00236 2.66568 R24 2.30664 0.00012 0.00000 -0.00098 -0.00098 2.30566 R25 2.65841 0.00144 0.00000 0.01437 0.01461 2.67301 A1 2.06037 0.00044 0.00000 0.01105 0.01046 2.07083 A2 2.10903 -0.00014 0.00000 -0.00407 -0.00379 2.10524 A3 2.10076 -0.00029 0.00000 -0.00565 -0.00541 2.09536 A4 1.69939 -0.00080 0.00000 0.00177 0.00183 1.70122 A5 2.09065 0.00040 0.00000 -0.00004 0.00011 2.09076 A6 2.09147 0.00012 0.00000 -0.00824 -0.00911 2.08237 A7 1.71539 -0.00016 0.00000 -0.01616 -0.01602 1.69937 A8 1.64622 0.00076 0.00000 0.01528 0.01491 1.66113 A9 2.03139 -0.00043 0.00000 0.00795 0.00875 2.04014 A10 1.68578 -0.00003 0.00000 -0.00141 -0.00127 1.68451 A11 2.08474 0.00030 0.00000 0.03797 0.03820 2.12294 A12 2.09576 -0.00021 0.00000 0.00033 -0.00081 2.09495 A13 1.70792 0.00010 0.00000 0.02180 0.02102 1.72894 A14 1.66166 -0.00012 0.00000 -0.02847 -0.02873 1.63292 A15 2.03548 -0.00007 0.00000 -0.03546 -0.03459 2.00089 A16 2.06296 0.00013 0.00000 0.00048 -0.00027 2.06269 A17 2.09874 0.00020 0.00000 0.00475 0.00507 2.10380 A18 2.10785 -0.00031 0.00000 -0.00332 -0.00298 2.10487 A19 1.54387 -0.00017 0.00000 0.00020 0.00067 1.54454 A20 1.87484 -0.00012 0.00000 0.01101 0.00995 1.88480 A21 1.74142 0.00015 0.00000 -0.03377 -0.03345 1.70797 A22 2.19977 0.00032 0.00000 0.00525 0.00485 2.20462 A23 2.11010 -0.00034 0.00000 0.00246 0.00232 2.11242 A24 1.86770 0.00008 0.00000 0.00203 0.00242 1.87011 A25 1.87861 0.00016 0.00000 -0.00541 -0.00664 1.87197 A26 1.54837 0.00011 0.00000 -0.02130 -0.02108 1.52728 A27 1.74285 -0.00008 0.00000 0.05129 0.05198 1.79483 A28 2.20222 -0.00011 0.00000 -0.00476 -0.00514 2.19708 A29 1.86721 0.00002 0.00000 0.00294 0.00292 1.87014 A30 2.10293 -0.00002 0.00000 -0.00788 -0.00769 2.09524 A31 1.92331 0.00009 0.00000 -0.02359 -0.02280 1.90051 A32 1.87665 -0.00010 0.00000 -0.00016 0.00066 1.87732 A33 1.97950 0.00019 0.00000 0.01580 0.01286 1.99236 A34 1.85650 0.00004 0.00000 0.00686 0.00641 1.86291 A35 1.91963 -0.00020 0.00000 -0.00712 -0.00585 1.91378 A36 1.90359 -0.00002 0.00000 0.00834 0.00873 1.91231 A37 1.98411 -0.00056 0.00000 -0.01779 -0.02079 1.96332 A38 1.91658 0.00048 0.00000 0.02527 0.02635 1.94294 A39 1.87699 0.00012 0.00000 -0.01073 -0.00994 1.86705 A40 1.91909 0.00004 0.00000 -0.00496 -0.00368 1.91541 A41 1.90348 0.00014 0.00000 0.01214 0.01259 1.91607 A42 1.85890 -0.00020 0.00000 -0.00326 -0.00366 1.85524 A43 2.35268 -0.00003 0.00000 0.00253 0.00269 2.35536 A44 1.90215 0.00010 0.00000 -0.00030 -0.00064 1.90151 A45 2.02826 -0.00008 0.00000 -0.00212 -0.00196 2.02629 A46 2.35176 -0.00011 0.00000 0.00297 0.00304 2.35480 A47 1.90215 -0.00003 0.00000 -0.00245 -0.00262 1.89952 A48 2.02928 0.00015 0.00000 -0.00053 -0.00045 2.02883 A49 1.88521 -0.00016 0.00000 -0.00179 -0.00178 1.88342 D1 -1.13992 -0.00032 0.00000 0.00278 0.00338 -1.13654 D2 -2.95453 0.00026 0.00000 0.02083 0.02118 -2.93336 D3 0.59333 0.00011 0.00000 0.01994 0.01986 0.61319 D4 1.82958 -0.00025 0.00000 0.01104 0.01140 1.84098 D5 0.01496 0.00033 0.00000 0.02909 0.02920 0.04416 D6 -2.72036 0.00018 0.00000 0.02819 0.02788 -2.69248 D7 -0.00575 0.00021 0.00000 0.03244 0.03235 0.02660 D8 2.96047 0.00028 0.00000 0.04425 0.04405 3.00452 D9 -2.97609 0.00012 0.00000 0.02407 0.02422 -2.95187 D10 -0.00987 0.00020 0.00000 0.03589 0.03592 0.02605 D11 -3.07812 0.00010 0.00000 -0.07026 -0.07045 3.13462 D12 0.98026 -0.00016 0.00000 -0.07822 -0.07802 0.90224 D13 -0.96438 -0.00026 0.00000 -0.07016 -0.07007 -1.03446 D14 -0.95461 0.00027 0.00000 -0.07376 -0.07369 -1.02830 D15 3.10378 0.00001 0.00000 -0.08172 -0.08127 3.02251 D16 1.15913 -0.00009 0.00000 -0.07366 -0.07332 1.08581 D17 1.09581 -0.00004 0.00000 -0.06512 -0.06444 1.03138 D18 -1.12899 -0.00029 0.00000 -0.07308 -0.07201 -1.20100 D19 -3.07364 -0.00040 0.00000 -0.06502 -0.06406 -3.13770 D20 -0.56756 0.00035 0.00000 -0.10122 -0.10067 -0.66822 D21 -2.72567 0.00033 0.00000 -0.10120 -0.10064 -2.82631 D22 1.54152 0.00026 0.00000 -0.10464 -0.10449 1.43703 D23 1.19601 -0.00011 0.00000 -0.09156 -0.09146 1.10456 D24 -0.96210 -0.00013 0.00000 -0.09154 -0.09143 -1.05353 D25 -2.97810 -0.00021 0.00000 -0.09498 -0.09528 -3.07338 D26 2.96695 0.00002 0.00000 -0.10044 -0.10014 2.86680 D27 0.80884 0.00001 0.00000 -0.10042 -0.10012 0.70872 D28 -1.20716 -0.00007 0.00000 -0.10386 -0.10397 -1.31113 D29 1.15739 -0.00004 0.00000 -0.01145 -0.01185 1.14554 D30 -1.80788 -0.00017 0.00000 -0.02417 -0.02440 -1.83227 D31 2.95329 0.00014 0.00000 0.02272 0.02247 2.97576 D32 -0.01197 0.00001 0.00000 0.00999 0.00992 -0.00205 D33 -0.58672 0.00017 0.00000 0.02282 0.02282 -0.56390 D34 2.73120 0.00004 0.00000 0.01010 0.01027 2.74148 D35 -1.02816 0.00010 0.00000 -0.06255 -0.06248 -1.09064 D36 3.02510 0.00013 0.00000 -0.04807 -0.04787 2.97723 D37 0.91771 0.00014 0.00000 -0.03999 -0.03966 0.87805 D38 -3.14056 -0.00023 0.00000 -0.10618 -0.10661 3.03602 D39 0.91270 -0.00019 0.00000 -0.09171 -0.09201 0.82070 D40 -1.19469 -0.00019 0.00000 -0.08362 -0.08379 -1.27848 D41 1.08613 -0.00015 0.00000 -0.06787 -0.06868 1.01745 D42 -1.14380 -0.00011 0.00000 -0.05339 -0.05407 -1.19787 D43 3.03200 -0.00011 0.00000 -0.04531 -0.04586 2.98614 D44 2.72272 -0.00007 0.00000 -0.12405 -0.12441 2.59830 D45 -1.54399 -0.00003 0.00000 -0.12839 -0.12831 -1.67229 D46 0.56210 -0.00001 0.00000 -0.10817 -0.10861 0.45349 D47 0.96493 0.00008 0.00000 -0.10519 -0.10549 0.85944 D48 2.98141 0.00012 0.00000 -0.10953 -0.10938 2.87203 D49 -1.19569 0.00014 0.00000 -0.08931 -0.08968 -1.28537 D50 -0.80642 0.00004 0.00000 -0.10794 -0.10847 -0.91489 D51 1.21007 0.00008 0.00000 -0.11228 -0.11236 1.09770 D52 -2.96704 0.00010 0.00000 -0.09206 -0.09267 -3.05970 D53 0.02787 -0.00056 0.00000 0.07350 0.07376 0.10163 D54 1.80342 -0.00034 0.00000 0.03855 0.03830 1.84172 D55 -1.83187 -0.00055 0.00000 0.01665 0.01651 -1.81537 D56 -1.73755 -0.00039 0.00000 0.06196 0.06249 -1.67506 D57 0.03801 -0.00017 0.00000 0.02701 0.02703 0.06504 D58 2.68589 -0.00038 0.00000 0.00511 0.00524 2.69114 D59 1.88465 -0.00041 0.00000 0.04085 0.04115 1.92580 D60 -2.62298 -0.00019 0.00000 0.00591 0.00569 -2.61729 D61 0.02491 -0.00040 0.00000 -0.01599 -0.01610 0.00881 D62 -1.23178 0.00020 0.00000 0.02032 0.01975 -1.21202 D63 1.92628 0.00026 0.00000 0.01136 0.01066 1.93693 D64 0.41037 0.00003 0.00000 0.00041 0.00056 0.41092 D65 -2.71476 0.00008 0.00000 -0.00854 -0.00854 -2.72330 D66 3.10116 0.00025 0.00000 0.02114 0.02138 3.12254 D67 -0.02397 0.00031 0.00000 0.01218 0.01228 -0.01169 D68 1.16940 0.00019 0.00000 0.00893 0.00914 1.17854 D69 -1.97293 0.00023 0.00000 -0.00046 -0.00026 -1.97320 D70 3.12418 0.00034 0.00000 0.02443 0.02440 -3.13461 D71 -0.01816 0.00038 0.00000 0.01504 0.01500 -0.00316 D72 -0.47737 0.00012 0.00000 0.00485 0.00475 -0.47261 D73 2.66348 0.00015 0.00000 -0.00454 -0.00465 2.65884 D74 0.00166 0.00004 0.00000 0.14048 0.14012 0.14178 D75 2.15841 0.00029 0.00000 0.15689 0.15670 2.31510 D76 -2.09249 0.00015 0.00000 0.15716 0.15745 -1.93504 D77 -2.16096 -0.00006 0.00000 0.16534 0.16517 -1.99580 D78 -0.00422 0.00019 0.00000 0.18175 0.18174 0.17752 D79 2.02807 0.00005 0.00000 0.18203 0.18250 2.21057 D80 2.09246 0.00002 0.00000 0.15630 0.15572 2.24818 D81 -2.03398 0.00027 0.00000 0.17271 0.17230 -1.86168 D82 -0.00169 0.00013 0.00000 0.17298 0.17305 0.17136 D83 0.01250 -0.00007 0.00000 -0.00269 -0.00283 0.00967 D84 -3.11607 -0.00003 0.00000 -0.00982 -0.01005 -3.12612 D85 0.00306 -0.00018 0.00000 -0.00733 -0.00724 -0.00418 D86 -3.13913 -0.00015 0.00000 -0.01476 -0.01465 3.12941 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.285291 0.001800 NO RMS Displacement 0.067051 0.001200 NO Predicted change in Energy=-9.716811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058622 0.185835 -0.152884 2 6 0 0.243266 -0.085356 0.277882 3 6 0 -0.598400 2.502490 0.198464 4 6 0 -1.493543 1.513904 -0.176945 5 1 0 -1.673756 -0.603922 -0.609936 6 1 0 -2.462029 1.777256 -0.629313 7 6 0 1.286940 0.919182 -1.330464 8 1 0 2.229693 0.632219 -0.859345 9 6 0 0.770531 2.225145 -1.435269 10 1 0 1.271432 3.140621 -1.108384 11 1 0 -0.824599 3.571621 0.055768 12 1 0 0.674117 -1.087620 0.121642 13 6 0 0.453085 2.213839 1.252388 14 1 0 1.366185 2.828282 1.032540 15 1 0 0.051420 2.572450 2.239557 16 6 0 0.839278 0.742129 1.362181 17 1 0 1.956390 0.644047 1.382839 18 1 0 0.466900 0.322030 2.338994 19 6 0 0.724721 0.134006 -2.459051 20 6 0 -0.122613 2.249076 -2.621864 21 8 0 0.843472 -1.015200 -2.854033 22 8 0 -0.807209 3.098683 -3.167893 23 8 0 -0.128592 0.964909 -3.214895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397861 0.000000 3 C 2.387916 2.722436 0.000000 4 C 1.397678 2.404372 1.385466 0.000000 5 H 1.100455 2.175340 3.385218 2.169135 0.000000 6 H 2.174662 3.407484 2.164323 1.100889 2.508338 7 C 2.725097 2.164516 2.898101 3.068450 3.406571 8 H 3.392840 2.398769 3.551757 3.886582 4.102093 9 C 3.024747 2.924262 2.149412 2.686125 3.828751 10 H 3.882382 3.658659 2.368825 3.340489 4.790009 11 H 3.400272 3.816169 1.102074 2.176198 4.312700 12 H 2.167819 1.102078 3.809736 3.399387 2.506328 13 C 2.893587 2.505990 1.516475 2.514410 3.991426 14 H 3.777227 3.212436 2.159031 3.371719 4.870215 15 H 3.556951 3.308914 2.143181 3.057272 4.602737 16 C 2.491368 1.488512 2.553435 2.899414 3.466474 17 H 3.414485 2.165123 3.373946 3.884793 4.325106 18 H 2.924932 2.112856 3.235914 3.404975 3.759786 19 C 2.915717 2.787601 3.797729 3.468835 3.117123 20 C 3.350961 3.740584 2.871383 2.897853 3.820144 21 O 3.515203 3.321709 4.875539 4.361744 3.397288 22 O 4.199782 4.807803 3.425114 3.453744 4.582939 23 O 3.293603 3.666173 3.773048 3.375444 3.410949 6 7 8 9 10 6 H 0.000000 7 C 3.909306 0.000000 8 H 4.834902 1.092284 0.000000 9 C 3.361490 1.408262 2.235678 0.000000 10 H 4.003374 2.232566 2.696732 1.093550 0.000000 11 H 2.523937 3.662741 4.336613 2.565273 2.436054 12 H 4.313567 2.551747 2.517935 3.661649 4.443846 13 C 3.497040 3.007088 3.180766 2.706362 2.664932 14 H 4.303677 3.038870 3.024494 2.609340 2.165662 15 H 3.896174 4.123695 4.255886 3.760597 3.608318 16 C 3.992013 2.735340 2.623073 3.166984 3.470334 17 H 4.985514 2.808181 2.258810 3.442073 3.592804 18 H 4.416690 3.807096 3.665110 4.237818 4.525057 19 C 4.025368 1.485361 2.252158 2.328753 3.341096 20 C 3.108977 2.328771 3.354705 1.485358 2.242506 21 O 4.865545 2.501951 2.935027 3.538086 4.527835 22 O 3.305902 3.537207 4.542644 2.500864 2.926446 23 O 3.576320 2.357308 3.349747 2.358746 3.336341 11 12 13 14 15 11 H 0.000000 12 H 4.894794 0.000000 13 C 2.215388 3.496723 0.000000 14 H 2.511209 4.079581 1.122330 0.000000 15 H 2.556303 4.274276 1.124473 1.803039 0.000000 16 C 3.532878 2.216799 1.525494 2.176771 2.177289 17 H 4.250377 2.496701 2.177428 2.289527 2.842819 18 H 4.176233 2.635660 2.181707 2.965946 2.290612 19 C 4.532317 2.855679 4.263129 4.456658 5.336315 20 C 3.067837 4.392624 3.916950 3.988316 4.875272 21 O 5.682282 2.981370 5.238491 5.490996 6.280386 22 O 3.258215 5.526346 4.680831 4.737130 5.500426 23 O 4.239883 3.998711 4.674910 4.873112 5.689256 16 17 18 19 20 16 C 0.000000 17 H 1.121600 0.000000 18 H 1.126637 1.799030 0.000000 19 C 3.871014 4.066604 4.808645 0.000000 20 C 4.366777 4.789157 5.354544 2.284295 0.000000 21 O 4.567788 4.684312 5.375642 1.220979 3.412144 22 O 5.365244 5.862755 6.297537 3.411536 1.220103 23 O 4.683591 5.058583 5.622596 1.410618 1.414498 21 22 23 21 O 0.000000 22 O 4.443793 0.000000 23 O 2.235166 2.239580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835432 -0.570184 1.479082 2 6 0 1.273714 -1.320990 0.384451 3 6 0 1.325184 1.395686 0.215104 4 6 0 0.878459 0.824333 1.395573 5 1 0 0.323493 -1.056227 2.323288 6 1 0 0.424207 1.446121 2.182333 7 6 0 -0.256241 -0.698635 -1.014491 8 1 0 0.214931 -1.333736 -1.767968 9 6 0 -0.296538 0.709048 -1.017176 10 1 0 0.090486 1.359852 -1.806174 11 1 0 1.238957 2.478341 0.028044 12 1 0 1.069008 -2.403190 0.345516 13 6 0 2.380011 0.692298 -0.616929 14 1 0 2.211745 0.936856 -1.699289 15 1 0 3.378405 1.127963 -0.337918 16 6 0 2.413581 -0.821603 -0.432239 17 1 0 2.448896 -1.324848 -1.433979 18 1 0 3.358237 -1.119396 0.104655 19 6 0 -1.437319 -1.169142 -0.246391 20 6 0 -1.495870 1.114394 -0.240269 21 8 0 -1.894287 -2.261980 0.049706 22 8 0 -2.005407 2.180400 0.064127 23 8 0 -2.160411 -0.048790 0.213817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540884 0.8576352 0.6502951 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 468.4440606600 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) = -0.502886723999E-01 A.U. after 15 cycles Convg = 0.8506D-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 0.003005004 -0.001459903 0.000980684 2 6 -0.004329744 0.000422149 -0.002964175 3 6 0.018066998 0.000555390 0.015104133 4 6 -0.003164598 -0.004821395 -0.000661005 5 1 0.000214966 -0.000241788 -0.000168510 6 1 -0.000089678 -0.000599814 -0.000352776 7 6 -0.000968441 -0.001397654 0.001951258 8 1 0.000688705 0.000368811 -0.000646965 9 6 0.003161452 0.002473759 0.002224615 10 1 0.000629184 0.000427930 -0.000468473 11 1 -0.001142602 -0.001096915 -0.001000639 12 1 -0.000101287 -0.000274139 0.000629183 13 6 -0.009266128 0.002346410 -0.008605464 14 1 -0.000052552 0.000161141 0.001018287 15 1 -0.000308705 -0.000872772 -0.000586925 16 6 -0.003232922 0.004530597 -0.001034729 17 1 -0.000182682 -0.000502906 -0.001150021 18 1 -0.000006119 0.001195433 0.000236488 19 6 -0.001761611 0.000380518 -0.002825023 20 6 -0.001555416 -0.004649439 -0.003567756 21 8 0.000089570 0.000318982 0.000339867 22 8 0.000047031 -0.000399583 -0.000346663 23 8 0.000259578 0.003135187 0.001894611 ------------------------------------------------------------------- Cartesian Forces: Max 0.018066998 RMS 0.003666171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014573364 RMS 0.001599011 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09590 -0.00320 0.00269 0.00592 0.00852 Eigenvalues --- 0.00978 0.01139 0.01449 0.01695 0.01905 Eigenvalues --- 0.02175 0.02425 0.02645 0.02807 0.03071 Eigenvalues --- 0.03248 0.03287 0.03490 0.03626 0.03724 Eigenvalues --- 0.03812 0.03940 0.04023 0.04400 0.05383 Eigenvalues --- 0.05924 0.06170 0.06366 0.06605 0.07219 Eigenvalues --- 0.07811 0.09049 0.09723 0.10099 0.10256 Eigenvalues --- 0.11530 0.13399 0.15140 0.15705 0.19522 Eigenvalues --- 0.20238 0.27343 0.27619 0.29567 0.31124 Eigenvalues --- 0.33523 0.35539 0.38350 0.39175 0.39836 Eigenvalues --- 0.39885 0.40130 0.40381 0.40592 0.40713 Eigenvalues --- 0.42697 0.43696 0.44795 0.47986 0.49373 Eigenvalues --- 0.68503 0.94521 0.95786 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.62318 0.60433 -0.14597 -0.12773 -0.11594 R7 D73 D34 D3 D33 1 -0.11205 0.11140 0.11066 -0.10015 0.09409 RFO step: Lambda0=1.320254945D-07 Lambda=-3.75836900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10117180 RMS(Int)= 0.00429414 Iteration 2 RMS(Cart)= 0.00586156 RMS(Int)= 0.00176033 Iteration 3 RMS(Cart)= 0.00001543 RMS(Int)= 0.00176031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 -0.00580 0.00000 -0.02590 -0.02507 2.61650 R2 2.64123 -0.00219 0.00000 -0.00485 -0.00280 2.63842 R3 2.07956 0.00012 0.00000 -0.00098 -0.00098 2.07858 R4 4.09034 0.00008 0.00000 0.01827 0.01803 4.10837 R5 2.08263 0.00012 0.00000 -0.00066 -0.00066 2.08197 R6 2.81288 0.00014 0.00000 0.00945 0.00982 2.82270 R7 2.61815 0.00635 0.00000 0.03282 0.03389 2.65204 R8 4.06180 0.00110 0.00000 -0.00805 -0.00909 4.05271 R9 2.08262 -0.00070 0.00000 0.00240 0.00240 2.08502 R10 2.86572 -0.01457 0.00000 -0.12046 -0.12090 2.74482 R11 2.08038 0.00008 0.00000 -0.00152 -0.00152 2.07886 R12 2.06412 0.00022 0.00000 -0.00063 -0.00063 2.06348 R13 2.66123 -0.00072 0.00000 0.00579 0.00379 2.66502 R14 2.80693 0.00149 0.00000 0.00361 0.00411 2.81103 R15 2.06651 0.00051 0.00000 0.00100 0.00100 2.06751 R16 2.80692 0.00323 0.00000 0.03183 0.03119 2.83811 R17 2.12090 -0.00015 0.00000 0.00452 0.00452 2.12542 R18 2.12495 -0.00068 0.00000 0.00263 0.00263 2.12758 R19 2.88277 -0.00229 0.00000 -0.01192 -0.01205 2.87072 R20 2.11952 -0.00016 0.00000 -0.00087 -0.00087 2.11864 R21 2.12904 -0.00024 0.00000 0.00068 0.00068 2.12972 R22 2.30732 -0.00040 0.00000 0.00057 0.00057 2.30789 R23 2.66568 -0.00080 0.00000 -0.00004 0.00052 2.66620 R24 2.30566 -0.00015 0.00000 0.00195 0.00195 2.30761 R25 2.67301 -0.00348 0.00000 -0.02259 -0.02274 2.65027 A1 2.07083 -0.00138 0.00000 -0.01950 -0.02015 2.05068 A2 2.10524 0.00027 0.00000 0.00647 0.00673 2.11196 A3 2.09536 0.00114 0.00000 0.01550 0.01564 2.11099 A4 1.70122 0.00189 0.00000 0.02410 0.02194 1.72316 A5 2.09076 -0.00069 0.00000 0.01595 0.01626 2.10702 A6 2.08237 -0.00094 0.00000 -0.00684 -0.00637 2.07600 A7 1.69937 0.00004 0.00000 0.00630 0.00824 1.70761 A8 1.66113 -0.00165 0.00000 -0.04309 -0.04435 1.61678 A9 2.04014 0.00150 0.00000 -0.00468 -0.00522 2.03492 A10 1.68451 -0.00096 0.00000 -0.04451 -0.04808 1.63642 A11 2.12294 -0.00082 0.00000 -0.05013 -0.05040 2.07254 A12 2.09495 0.00047 0.00000 0.02749 0.02824 2.12320 A13 1.72894 -0.00040 0.00000 -0.01220 -0.01172 1.71721 A14 1.63292 0.00181 0.00000 0.06500 0.06418 1.69710 A15 2.00089 0.00023 0.00000 0.02215 0.02188 2.02276 A16 2.06269 0.00032 0.00000 -0.00144 -0.00204 2.06065 A17 2.10380 -0.00089 0.00000 0.00029 0.00037 2.10417 A18 2.10487 0.00058 0.00000 0.00249 0.00282 2.10769 A19 1.54454 0.00105 0.00000 0.06196 0.06421 1.60876 A20 1.88480 0.00005 0.00000 0.00596 -0.00211 1.88269 A21 1.70797 -0.00052 0.00000 -0.09471 -0.08961 1.61836 A22 2.20462 -0.00103 0.00000 -0.01330 -0.01255 2.19207 A23 2.11242 0.00054 0.00000 0.00380 0.00470 2.11712 A24 1.87011 0.00019 0.00000 0.01584 0.01456 1.88467 A25 1.87197 -0.00124 0.00000 -0.03649 -0.04280 1.82917 A26 1.52728 -0.00014 0.00000 -0.00609 -0.00201 1.52527 A27 1.79483 0.00177 0.00000 0.08285 0.08470 1.87953 A28 2.19708 0.00082 0.00000 0.01939 0.01968 2.21675 A29 1.87014 -0.00139 0.00000 -0.02800 -0.02629 1.84384 A30 2.09524 0.00053 0.00000 -0.00796 -0.00991 2.08533 A31 1.90051 0.00015 0.00000 0.02514 0.02547 1.92597 A32 1.87732 0.00042 0.00000 0.01489 0.01455 1.89186 A33 1.99236 -0.00043 0.00000 -0.01584 -0.01625 1.97611 A34 1.86291 -0.00009 0.00000 -0.01099 -0.01131 1.85161 A35 1.91378 0.00040 0.00000 0.00330 0.00249 1.91628 A36 1.91231 -0.00044 0.00000 -0.01611 -0.01488 1.89743 A37 1.96332 0.00192 0.00000 0.01654 0.01607 1.97939 A38 1.94294 -0.00108 0.00000 -0.01521 -0.01538 1.92756 A39 1.86705 -0.00010 0.00000 0.00602 0.00645 1.87350 A40 1.91541 -0.00030 0.00000 0.01457 0.01398 1.92940 A41 1.91607 -0.00111 0.00000 -0.02621 -0.02521 1.89087 A42 1.85524 0.00058 0.00000 0.00259 0.00259 1.85783 A43 2.35536 -0.00020 0.00000 -0.00346 -0.00365 2.35171 A44 1.90151 -0.00017 0.00000 -0.00510 -0.00493 1.89658 A45 2.02629 0.00037 0.00000 0.00871 0.00844 2.03473 A46 2.35480 0.00018 0.00000 -0.01354 -0.01294 2.34186 A47 1.89952 0.00077 0.00000 0.01557 0.01426 1.91379 A48 2.02883 -0.00095 0.00000 -0.00212 -0.00144 2.02738 A49 1.88342 0.00059 0.00000 0.00157 0.00101 1.88444 D1 -1.13654 -0.00020 0.00000 0.00858 0.01148 -1.12506 D2 -2.93336 -0.00123 0.00000 -0.01800 -0.01701 -2.95037 D3 0.61319 -0.00123 0.00000 -0.02915 -0.02894 0.58425 D4 1.84098 0.00015 0.00000 0.02715 0.02890 1.86987 D5 0.04416 -0.00089 0.00000 0.00056 0.00041 0.04456 D6 -2.69248 -0.00088 0.00000 -0.01058 -0.01152 -2.70400 D7 0.02660 -0.00040 0.00000 0.02402 0.02382 0.05042 D8 3.00452 -0.00027 0.00000 0.03341 0.03217 3.03669 D9 -2.95187 -0.00066 0.00000 0.00641 0.00727 -2.94460 D10 0.02605 -0.00053 0.00000 0.01580 0.01562 0.04167 D11 3.13462 0.00046 0.00000 -0.13684 -0.13694 2.99768 D12 0.90224 0.00114 0.00000 -0.14809 -0.14954 0.75270 D13 -1.03446 0.00112 0.00000 -0.12897 -0.13068 -1.16514 D14 -1.02830 0.00020 0.00000 -0.11327 -0.11252 -1.14082 D15 3.02251 0.00088 0.00000 -0.12453 -0.12513 2.89738 D16 1.08581 0.00086 0.00000 -0.10541 -0.10626 0.97954 D17 1.03138 0.00142 0.00000 -0.12537 -0.12491 0.90647 D18 -1.20100 0.00210 0.00000 -0.13662 -0.13751 -1.33851 D19 -3.13770 0.00208 0.00000 -0.11750 -0.11865 3.02684 D20 -0.66822 -0.00062 0.00000 -0.02276 -0.02309 -0.69131 D21 -2.82631 -0.00084 0.00000 -0.04270 -0.04171 -2.86802 D22 1.43703 -0.00091 0.00000 -0.04129 -0.04039 1.39664 D23 1.10456 0.00041 0.00000 -0.02159 -0.02465 1.07990 D24 -1.05353 0.00019 0.00000 -0.04153 -0.04327 -1.09681 D25 -3.07338 0.00013 0.00000 -0.04012 -0.04196 -3.11534 D26 2.86680 -0.00014 0.00000 -0.03833 -0.03947 2.82734 D27 0.70872 -0.00036 0.00000 -0.05827 -0.05809 0.65062 D28 -1.31113 -0.00042 0.00000 -0.05685 -0.05678 -1.36791 D29 1.14554 0.00087 0.00000 0.03737 0.03355 1.17909 D30 -1.83227 0.00088 0.00000 0.02819 0.02542 -1.80685 D31 2.97576 -0.00049 0.00000 -0.02120 -0.02165 2.95412 D32 -0.00205 -0.00048 0.00000 -0.03039 -0.02978 -0.03183 D33 -0.56390 -0.00077 0.00000 -0.01748 -0.01776 -0.58166 D34 2.74148 -0.00076 0.00000 -0.02666 -0.02589 2.71559 D35 -1.09064 0.00012 0.00000 -0.17902 -0.17648 -1.26712 D36 2.97723 -0.00048 0.00000 -0.19091 -0.18958 2.78765 D37 0.87805 -0.00113 0.00000 -0.18811 -0.18776 0.69030 D38 3.03602 0.00132 0.00000 -0.11196 -0.11077 2.92525 D39 0.82070 0.00073 0.00000 -0.12385 -0.12386 0.69683 D40 -1.27848 0.00007 0.00000 -0.12106 -0.12205 -1.40052 D41 1.01745 0.00077 0.00000 -0.14628 -0.14520 0.87225 D42 -1.19787 0.00017 0.00000 -0.15818 -0.15829 -1.35616 D43 2.98614 -0.00048 0.00000 -0.15538 -0.15648 2.82967 D44 2.59830 0.00016 0.00000 -0.01225 -0.01302 2.58528 D45 -1.67229 0.00036 0.00000 -0.00442 -0.00494 -1.67723 D46 0.45349 -0.00018 0.00000 -0.02448 -0.02398 0.42950 D47 0.85944 0.00013 0.00000 -0.00357 -0.00152 0.85792 D48 2.87203 0.00033 0.00000 0.00426 0.00656 2.87859 D49 -1.28537 -0.00021 0.00000 -0.01580 -0.01249 -1.29786 D50 -0.91489 -0.00033 0.00000 -0.02479 -0.02506 -0.93995 D51 1.09770 -0.00013 0.00000 -0.01696 -0.01698 1.08072 D52 -3.05970 -0.00067 0.00000 -0.03702 -0.03603 -3.09573 D53 0.10163 0.00172 0.00000 0.19896 0.19644 0.29807 D54 1.84172 0.00092 0.00000 0.17076 0.16788 2.00961 D55 -1.81537 0.00087 0.00000 0.13327 0.13070 -1.68466 D56 -1.67506 0.00078 0.00000 0.11796 0.11871 -1.55635 D57 0.06504 -0.00003 0.00000 0.08977 0.09015 0.15519 D58 2.69114 -0.00008 0.00000 0.05228 0.05297 2.74410 D59 1.92580 0.00123 0.00000 0.10130 0.10090 2.02670 D60 -2.61729 0.00043 0.00000 0.07310 0.07234 -2.54495 D61 0.00881 0.00038 0.00000 0.03561 0.03516 0.04397 D62 -1.21202 -0.00034 0.00000 -0.00970 -0.01448 -1.22650 D63 1.93693 -0.00041 0.00000 -0.03749 -0.04329 1.89365 D64 0.41092 0.00067 0.00000 0.00627 0.00685 0.41777 D65 -2.72330 0.00061 0.00000 -0.02152 -0.02196 -2.74526 D66 3.12254 -0.00024 0.00000 0.01619 0.01809 3.14063 D67 -0.01169 -0.00031 0.00000 -0.01160 -0.01072 -0.02240 D68 1.17854 0.00083 0.00000 -0.02128 -0.01635 1.16219 D69 -1.97320 0.00080 0.00000 -0.03292 -0.02675 -1.99994 D70 -3.13461 -0.00031 0.00000 -0.03673 -0.03893 3.10965 D71 -0.00316 -0.00034 0.00000 -0.04838 -0.04933 -0.05248 D72 -0.47261 -0.00021 0.00000 -0.06146 -0.06175 -0.53437 D73 2.65884 -0.00024 0.00000 -0.07310 -0.07215 2.58669 D74 0.14178 -0.00022 0.00000 0.03726 0.03749 0.17927 D75 2.31510 -0.00046 0.00000 0.04033 0.03989 2.35499 D76 -1.93504 -0.00058 0.00000 0.03672 0.03631 -1.89873 D77 -1.99580 -0.00041 0.00000 0.01317 0.01397 -1.98182 D78 0.17752 -0.00065 0.00000 0.01624 0.01637 0.19389 D79 2.21057 -0.00078 0.00000 0.01263 0.01279 2.22336 D80 2.24818 -0.00028 0.00000 0.03390 0.03466 2.28285 D81 -1.86168 -0.00052 0.00000 0.03696 0.03706 -1.82462 D82 0.17136 -0.00065 0.00000 0.03336 0.03348 0.20484 D83 0.00967 0.00009 0.00000 -0.01892 -0.02082 -0.01115 D84 -3.12612 0.00004 0.00000 -0.04078 -0.04366 3.11341 D85 -0.00418 0.00014 0.00000 0.04105 0.04318 0.03900 D86 3.12941 0.00013 0.00000 0.03175 0.03478 -3.11900 Item Value Threshold Converged? Maximum Force 0.014573 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.407310 0.001800 NO RMS Displacement 0.101342 0.001200 NO Predicted change in Energy=-2.724786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091960 0.241955 -0.211660 2 6 0 0.187454 -0.081170 0.207614 3 6 0 -0.516522 2.520865 0.276307 4 6 0 -1.471572 1.584026 -0.147650 5 1 0 -1.731336 -0.503809 -0.706529 6 1 0 -2.437948 1.912155 -0.558308 7 6 0 1.313567 1.005771 -1.301344 8 1 0 2.260362 0.814989 -0.791898 9 6 0 0.709652 2.269615 -1.465155 10 1 0 1.149494 3.244544 -1.234798 11 1 0 -0.740012 3.595290 0.162167 12 1 0 0.606621 -1.081883 0.016087 13 6 0 0.495373 2.184696 1.262616 14 1 0 1.441449 2.759556 1.063929 15 1 0 0.131977 2.521687 2.273534 16 6 0 0.800360 0.697819 1.325061 17 1 0 1.907390 0.524438 1.362128 18 1 0 0.381103 0.289999 2.288406 19 6 0 0.834059 0.122063 -2.397654 20 6 0 -0.203040 2.131861 -2.649897 21 8 0 1.038886 -1.038446 -2.718263 22 8 0 -0.981336 2.883144 -3.216469 23 8 0 -0.075954 0.846460 -3.196244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384594 0.000000 3 C 2.400556 2.696458 0.000000 4 C 1.396194 2.377280 1.403399 0.000000 5 H 1.099937 2.167034 3.404467 2.176897 0.000000 6 H 2.172882 3.384187 2.181511 1.100086 2.521538 7 C 2.749070 2.174057 2.851967 3.069591 3.450227 8 H 3.450088 2.469630 3.429600 3.864428 4.204779 9 C 2.988053 2.932070 2.144602 2.638861 3.771712 10 H 3.884131 3.750527 2.362787 3.287735 4.756932 11 H 3.392414 3.791915 1.103343 2.162487 4.305807 12 H 2.165547 1.101730 3.782718 3.384194 2.514435 13 C 2.909872 2.518331 1.452496 2.493698 4.007970 14 H 3.792572 3.221103 2.123904 3.366822 4.883712 15 H 3.587671 3.323547 2.099872 3.051673 4.637492 16 C 2.479959 1.493709 2.481442 2.848845 3.461322 17 H 3.398927 2.158203 3.322661 3.849616 4.310100 18 H 2.902163 2.122489 3.135448 3.322842 3.749955 19 C 2.915904 2.691992 3.837758 3.537766 3.135740 20 C 3.210440 3.635294 2.968546 2.858415 3.613741 21 O 3.530297 3.194068 4.904635 4.448350 3.465118 22 O 4.002124 4.677347 3.542145 3.368337 4.281793 23 O 3.210208 3.537814 3.880250 3.433027 3.280578 6 7 8 9 10 6 H 0.000000 7 C 3.930331 0.000000 8 H 4.830368 1.091949 0.000000 9 C 3.295077 1.410266 2.230227 0.000000 10 H 3.886212 2.245764 2.707937 1.094080 0.000000 11 H 2.497001 3.614508 4.200305 2.550905 2.375873 12 H 4.308549 2.567819 2.643070 3.665683 4.536231 13 C 3.463295 2.938230 3.035179 2.737491 2.790740 14 H 4.289459 2.947310 2.809992 2.678028 2.367403 15 H 3.872386 4.058806 4.103622 3.791443 3.723742 16 C 3.938061 2.693737 2.574267 3.203759 3.627752 17 H 4.949323 2.770991 2.202008 3.531820 3.836328 18 H 4.322293 3.777317 3.646300 4.256294 4.661837 19 C 4.158563 1.487536 2.256754 2.344571 3.346882 20 C 3.068848 2.320942 3.354797 1.501865 2.251648 21 O 5.045774 2.502385 2.939065 3.552738 4.533973 22 O 3.182823 3.529705 4.545813 2.510570 2.932246 23 O 3.697759 2.355163 3.352647 2.374704 3.331636 11 12 13 14 15 11 H 0.000000 12 H 4.869364 0.000000 13 C 2.174153 3.498107 0.000000 14 H 2.504076 4.068362 1.124722 0.000000 15 H 2.524056 4.278676 1.125866 1.798455 0.000000 16 C 3.481437 2.217721 1.519118 2.174844 2.161672 17 H 4.228331 2.466595 2.181777 2.302559 2.823430 18 H 4.086899 2.663898 2.157587 2.953369 2.245599 19 C 4.592787 2.706909 4.215061 4.394070 5.298217 20 C 3.215225 4.253372 3.974711 4.109848 4.950189 21 O 5.738717 2.768647 5.150869 5.375115 6.197989 22 O 3.461297 5.356535 4.767673 4.920058 5.613399 23 O 4.390440 3.808343 4.690279 4.910349 5.724341 16 17 18 19 20 16 C 0.000000 17 H 1.121139 0.000000 18 H 1.126999 1.800696 0.000000 19 C 3.767126 3.930637 4.710894 0.000000 20 C 4.343222 4.809789 5.302878 2.275630 0.000000 21 O 4.406811 4.454941 5.221511 1.221281 3.405570 22 O 5.345614 5.905234 6.235727 3.404363 1.221136 23 O 4.607843 4.981577 5.531720 1.410894 1.402463 21 22 23 21 O 0.000000 22 O 4.439412 0.000000 23 O 2.241474 2.228948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739684 -0.388827 1.527673 2 6 0 1.142723 -1.275898 0.543923 3 6 0 1.451295 1.354845 0.039088 4 6 0 0.927068 0.973046 1.283654 5 1 0 0.167311 -0.733470 2.401443 6 1 0 0.537170 1.725751 1.984800 7 6 0 -0.240282 -0.680266 -1.024212 8 1 0 0.260849 -1.309505 -1.762642 9 6 0 -0.290075 0.728967 -1.044989 10 1 0 0.038384 1.387718 -1.854417 11 1 0 1.437750 2.422912 -0.237347 12 1 0 0.861653 -2.339899 0.595990 13 6 0 2.413968 0.528655 -0.668313 14 1 0 2.283660 0.640879 -1.779810 15 1 0 3.447700 0.909059 -0.435366 16 6 0 2.337593 -0.939858 -0.287058 17 1 0 2.372319 -1.586337 -1.202377 18 1 0 3.251859 -1.196663 0.319814 19 6 0 -1.422409 -1.170466 -0.265896 20 6 0 -1.494379 1.103736 -0.229638 21 8 0 -1.850069 -2.272334 0.041546 22 8 0 -1.996448 2.164153 0.108915 23 8 0 -2.159703 -0.057325 0.190103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622710 0.8680578 0.6580186 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 469.7204904429 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) = -0.474999547772E-01 A.U. after 16 cycles Convg = 0.2765D-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 -0.008232246 0.001632306 -0.000468734 2 6 0.012724523 -0.001062061 0.006005377 3 6 -0.030380728 0.005321163 -0.025573886 4 6 0.002066871 0.004786056 0.002434433 5 1 -0.000573096 0.000378758 -0.000600173 6 1 0.000644335 0.000531249 -0.000720641 7 6 0.000281326 -0.000547824 -0.002641880 8 1 -0.000209262 -0.000928211 -0.000301030 9 6 -0.000348453 -0.005011094 -0.004864665 10 1 0.000218069 -0.001051833 0.000569043 11 1 -0.001085082 0.001138971 -0.000633368 12 1 0.000056598 -0.000574602 0.000217208 13 6 0.020914641 -0.005714938 0.017282056 14 1 0.000524536 0.000312297 0.000051738 15 1 -0.000251563 0.000638348 0.001439849 16 6 0.000771920 -0.006349936 0.003213518 17 1 0.000244245 0.000406658 -0.000299032 18 1 0.000430202 -0.001244630 -0.000134846 19 6 0.000287940 0.001672995 0.001981378 20 6 0.000777567 0.007356656 0.003232075 21 8 -0.000041254 0.001970156 -0.001015298 22 8 0.000731592 -0.000133319 0.000507563 23 8 0.000447319 -0.003527165 0.000319315 ------------------------------------------------------------------- Cartesian Forces: Max 0.030380728 RMS 0.006469164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030361493 RMS 0.002969747 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09644 -0.00298 0.00292 0.00604 0.00899 Eigenvalues --- 0.00997 0.01144 0.01458 0.01694 0.01918 Eigenvalues --- 0.02186 0.02439 0.02643 0.02813 0.03074 Eigenvalues --- 0.03250 0.03310 0.03496 0.03635 0.03737 Eigenvalues --- 0.03846 0.03953 0.04079 0.04408 0.05435 Eigenvalues --- 0.06050 0.06188 0.06422 0.06635 0.07277 Eigenvalues --- 0.07812 0.09116 0.09738 0.10136 0.10285 Eigenvalues --- 0.11563 0.13519 0.15219 0.15799 0.19610 Eigenvalues --- 0.20308 0.27668 0.29015 0.29645 0.31263 Eigenvalues --- 0.33688 0.35744 0.38578 0.39195 0.39847 Eigenvalues --- 0.39886 0.40133 0.40386 0.40601 0.40724 Eigenvalues --- 0.42717 0.43929 0.44820 0.48061 0.49583 Eigenvalues --- 0.68856 0.94528 0.95795 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.62439 0.60174 -0.14346 -0.12809 -0.11489 D34 D73 R7 D3 D33 1 0.11124 0.10703 -0.10583 -0.09937 0.09458 RFO step: Lambda0=1.587103188D-05 Lambda=-5.63763985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09979390 RMS(Int)= 0.00383098 Iteration 2 RMS(Cart)= 0.00536010 RMS(Int)= 0.00152851 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00152849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61650 0.01249 0.00000 0.01311 0.01342 2.62992 R2 2.63842 0.00294 0.00000 -0.00053 0.00070 2.63913 R3 2.07858 0.00035 0.00000 0.00085 0.00085 2.07943 R4 4.10837 0.00247 0.00000 -0.01657 -0.01661 4.09177 R5 2.08197 0.00051 0.00000 0.00079 0.00079 2.08276 R6 2.82270 -0.00012 0.00000 -0.00566 -0.00520 2.81750 R7 2.65204 -0.00659 0.00000 -0.01526 -0.01442 2.63762 R8 4.05271 0.00084 0.00000 0.02423 0.02347 4.07618 R9 2.08502 0.00139 0.00000 -0.00133 -0.00133 2.08368 R10 2.74482 0.03036 0.00000 0.06034 0.05989 2.80471 R11 2.07886 -0.00014 0.00000 0.00081 0.00081 2.07967 R12 2.06348 -0.00016 0.00000 0.00119 0.00119 2.06468 R13 2.66502 0.00163 0.00000 0.00138 -0.00011 2.66491 R14 2.81103 -0.00222 0.00000 0.00098 0.00138 2.81241 R15 2.06751 -0.00073 0.00000 -0.00145 -0.00145 2.06607 R16 2.83811 -0.00473 0.00000 -0.01686 -0.01746 2.82066 R17 2.12542 0.00059 0.00000 -0.00283 -0.00283 2.12258 R18 2.12758 0.00157 0.00000 -0.00041 -0.00041 2.12717 R19 2.87072 0.00331 0.00000 0.00531 0.00532 2.87604 R20 2.11864 0.00017 0.00000 0.00117 0.00117 2.11982 R21 2.12972 0.00018 0.00000 -0.00101 -0.00101 2.12871 R22 2.30789 -0.00161 0.00000 -0.00105 -0.00105 2.30684 R23 2.66620 -0.00085 0.00000 -0.00374 -0.00317 2.66304 R24 2.30761 -0.00078 0.00000 -0.00106 -0.00106 2.30656 R25 2.65027 0.00188 0.00000 0.00901 0.00898 2.65926 A1 2.05068 0.00262 0.00000 0.00947 0.00851 2.05920 A2 2.11196 -0.00043 0.00000 -0.00307 -0.00263 2.10933 A3 2.11099 -0.00234 0.00000 -0.00812 -0.00783 2.10316 A4 1.72316 -0.00325 0.00000 -0.01995 -0.02152 1.70164 A5 2.10702 0.00045 0.00000 -0.00963 -0.00938 2.09764 A6 2.07600 0.00123 0.00000 0.00329 0.00360 2.07960 A7 1.70761 0.00045 0.00000 -0.00400 -0.00201 1.70560 A8 1.61678 0.00329 0.00000 0.03980 0.03839 1.65517 A9 2.03492 -0.00181 0.00000 0.00113 0.00071 2.03563 A10 1.63642 0.00207 0.00000 0.03692 0.03463 1.67105 A11 2.07254 0.00039 0.00000 0.01787 0.01783 2.09037 A12 2.12320 -0.00141 0.00000 -0.01961 -0.01910 2.10410 A13 1.71721 0.00065 0.00000 -0.00214 -0.00002 1.71719 A14 1.69710 -0.00300 0.00000 -0.03462 -0.03567 1.66143 A15 2.02276 0.00110 0.00000 0.00128 0.00112 2.02388 A16 2.06065 -0.00085 0.00000 0.00499 0.00448 2.06513 A17 2.10417 0.00103 0.00000 -0.00388 -0.00384 2.10033 A18 2.10769 -0.00027 0.00000 -0.00215 -0.00187 2.10582 A19 1.60876 -0.00204 0.00000 -0.04563 -0.04359 1.56517 A20 1.88269 0.00065 0.00000 0.01114 0.00415 1.88684 A21 1.61836 0.00210 0.00000 0.07277 0.07693 1.69529 A22 2.19207 0.00163 0.00000 0.00539 0.00638 2.19845 A23 2.11712 0.00027 0.00000 -0.00662 -0.00648 2.11064 A24 1.88467 -0.00208 0.00000 -0.01153 -0.01269 1.87198 A25 1.82917 0.00209 0.00000 0.03854 0.03236 1.86153 A26 1.52527 0.00082 0.00000 0.00677 0.01030 1.53557 A27 1.87953 -0.00364 0.00000 -0.08343 -0.08132 1.79821 A28 2.21675 -0.00118 0.00000 -0.01139 -0.01151 2.20524 A29 1.84384 0.00246 0.00000 0.01528 0.01687 1.86071 A30 2.08533 -0.00125 0.00000 0.01224 0.01082 2.09615 A31 1.92597 0.00049 0.00000 -0.00724 -0.00685 1.91912 A32 1.89186 0.00004 0.00000 -0.00871 -0.00848 1.88339 A33 1.97611 -0.00066 0.00000 0.00579 0.00474 1.98085 A34 1.85161 -0.00022 0.00000 0.00389 0.00367 1.85528 A35 1.91628 -0.00038 0.00000 0.00146 0.00091 1.91719 A36 1.89743 0.00078 0.00000 0.00477 0.00600 1.90343 A37 1.97939 -0.00147 0.00000 0.00168 0.00103 1.98041 A38 1.92756 0.00039 0.00000 -0.00110 -0.00090 1.92666 A39 1.87350 0.00004 0.00000 -0.00258 -0.00241 1.87110 A40 1.92940 0.00016 0.00000 -0.00799 -0.00865 1.92075 A41 1.89087 0.00128 0.00000 0.00899 0.01007 1.90093 A42 1.85783 -0.00030 0.00000 0.00146 0.00138 1.85920 A43 2.35171 0.00064 0.00000 0.00109 0.00091 2.35262 A44 1.89658 0.00106 0.00000 0.00462 0.00478 1.90136 A45 2.03473 -0.00169 0.00000 -0.00535 -0.00552 2.02921 A46 2.34186 0.00023 0.00000 0.00712 0.00771 2.34957 A47 1.91379 -0.00136 0.00000 -0.00687 -0.00809 1.90570 A48 2.02738 0.00113 0.00000 -0.00016 0.00047 2.02785 A49 1.88444 -0.00006 0.00000 0.00071 0.00048 1.88492 D1 -1.12506 0.00060 0.00000 -0.02096 -0.01820 -1.14326 D2 -2.95037 0.00204 0.00000 -0.00007 0.00078 -2.94959 D3 0.58425 0.00284 0.00000 0.01465 0.01485 0.59911 D4 1.86987 -0.00068 0.00000 -0.03481 -0.03308 1.83679 D5 0.04456 0.00076 0.00000 -0.01393 -0.01410 0.03046 D6 -2.70400 0.00156 0.00000 0.00079 -0.00002 -2.70403 D7 0.05042 0.00031 0.00000 -0.02658 -0.02660 0.02382 D8 3.03669 -0.00038 0.00000 -0.03429 -0.03540 3.00129 D9 -2.94460 0.00142 0.00000 -0.01318 -0.01224 -2.95683 D10 0.04167 0.00073 0.00000 -0.02089 -0.02103 0.02064 D11 2.99768 0.00027 0.00000 0.14363 0.14317 3.14086 D12 0.75270 -0.00081 0.00000 0.15454 0.15369 0.90638 D13 -1.16514 0.00054 0.00000 0.13874 0.13731 -1.02782 D14 -1.14082 0.00001 0.00000 0.12723 0.12746 -1.01336 D15 2.89738 -0.00108 0.00000 0.13814 0.13797 3.03535 D16 0.97954 0.00027 0.00000 0.12234 0.12160 1.10114 D17 0.90647 -0.00119 0.00000 0.13500 0.13512 1.04159 D18 -1.33851 -0.00228 0.00000 0.14590 0.14563 -1.19288 D19 3.02684 -0.00092 0.00000 0.13011 0.12926 -3.12709 D20 -0.69131 0.00025 0.00000 0.04204 0.04159 -0.64972 D21 -2.86802 0.00085 0.00000 0.05222 0.05295 -2.81507 D22 1.39664 0.00098 0.00000 0.05252 0.05314 1.44978 D23 1.07990 -0.00141 0.00000 0.04237 0.03957 1.11947 D24 -1.09681 -0.00081 0.00000 0.05256 0.05094 -1.04587 D25 -3.11534 -0.00068 0.00000 0.05286 0.05113 -3.06421 D26 2.82734 0.00055 0.00000 0.05858 0.05745 2.88479 D27 0.65062 0.00115 0.00000 0.06877 0.06882 0.71944 D28 -1.36791 0.00128 0.00000 0.06906 0.06901 -1.29890 D29 1.17909 -0.00136 0.00000 -0.01698 -0.02027 1.15882 D30 -1.80685 -0.00079 0.00000 -0.00910 -0.01126 -1.81812 D31 2.95412 0.00065 0.00000 0.00496 0.00393 2.95804 D32 -0.03183 0.00122 0.00000 0.01284 0.01293 -0.01890 D33 -0.58166 0.00115 0.00000 0.00418 0.00390 -0.57776 D34 2.71559 0.00171 0.00000 0.01207 0.01290 2.72849 D35 -1.26712 0.00069 0.00000 0.16186 0.16306 -1.10405 D36 2.78765 0.00138 0.00000 0.16609 0.16647 2.95412 D37 0.69030 0.00290 0.00000 0.16189 0.16140 0.85170 D38 2.92525 -0.00024 0.00000 0.13625 0.13712 3.06237 D39 0.69683 0.00044 0.00000 0.14048 0.14052 0.83736 D40 -1.40052 0.00196 0.00000 0.13628 0.13546 -1.26507 D41 0.87225 -0.00083 0.00000 0.14345 0.14391 1.01616 D42 -1.35616 -0.00015 0.00000 0.14768 0.14732 -1.20885 D43 2.82967 0.00138 0.00000 0.14348 0.14225 2.97191 D44 2.58528 0.00017 0.00000 0.04804 0.04710 2.63238 D45 -1.67723 0.00019 0.00000 0.04374 0.04300 -1.63423 D46 0.42950 0.00078 0.00000 0.04742 0.04768 0.47718 D47 0.85792 -0.00005 0.00000 0.03061 0.03247 0.89038 D48 2.87859 -0.00003 0.00000 0.02631 0.02836 2.90696 D49 -1.29786 0.00056 0.00000 0.02998 0.03305 -1.26481 D50 -0.93995 0.00052 0.00000 0.05100 0.05086 -0.88909 D51 1.08072 0.00054 0.00000 0.04670 0.04676 1.12749 D52 -3.09573 0.00114 0.00000 0.05037 0.05145 -3.04428 D53 0.29807 -0.00378 0.00000 -0.18102 -0.18280 0.11527 D54 2.00961 -0.00149 0.00000 -0.14564 -0.14808 1.86153 D55 -1.68466 -0.00161 0.00000 -0.11036 -0.11229 -1.79696 D56 -1.55635 -0.00248 0.00000 -0.13193 -0.13118 -1.68753 D57 0.15519 -0.00018 0.00000 -0.09655 -0.09646 0.05873 D58 2.74410 -0.00031 0.00000 -0.06127 -0.06068 2.68342 D59 2.02670 -0.00198 0.00000 -0.09985 -0.09993 1.92677 D60 -2.54495 0.00032 0.00000 -0.06446 -0.06521 -2.61016 D61 0.04397 0.00019 0.00000 -0.02918 -0.02943 0.01454 D62 -1.22650 0.00035 0.00000 0.02397 0.01987 -1.20663 D63 1.89365 0.00064 0.00000 0.04590 0.04095 1.93460 D64 0.41777 -0.00073 0.00000 0.01440 0.01482 0.43260 D65 -2.74526 -0.00044 0.00000 0.03633 0.03590 -2.70936 D66 3.14063 -0.00075 0.00000 -0.01230 -0.01051 3.13012 D67 -0.02240 -0.00047 0.00000 0.00962 0.01057 -0.01184 D68 1.16219 -0.00134 0.00000 0.01956 0.02378 1.18597 D69 -1.99994 -0.00169 0.00000 0.02556 0.03081 -1.96913 D70 3.10965 0.00059 0.00000 0.03452 0.03267 -3.14086 D71 -0.05248 0.00025 0.00000 0.04052 0.03971 -0.01278 D72 -0.53437 0.00038 0.00000 0.05743 0.05704 -0.47733 D73 2.58669 0.00003 0.00000 0.06343 0.06407 2.65076 D74 0.17927 0.00024 0.00000 -0.06442 -0.06436 0.11491 D75 2.35499 -0.00024 0.00000 -0.07089 -0.07152 2.28347 D76 -1.89873 0.00023 0.00000 -0.06834 -0.06887 -1.96760 D77 -1.98182 0.00036 0.00000 -0.06025 -0.05951 -2.04134 D78 0.19389 -0.00011 0.00000 -0.06672 -0.06668 0.12722 D79 2.22336 0.00036 0.00000 -0.06417 -0.06402 2.15934 D80 2.28285 0.00040 0.00000 -0.06838 -0.06782 2.21503 D81 -1.82462 -0.00007 0.00000 -0.07485 -0.07499 -1.89961 D82 0.20484 0.00040 0.00000 -0.07230 -0.07233 0.13251 D83 -0.01115 0.00069 0.00000 0.01654 0.01489 0.00373 D84 3.11341 0.00094 0.00000 0.03402 0.03163 -3.13815 D85 0.03900 -0.00060 0.00000 -0.03532 -0.03363 0.00538 D86 -3.11900 -0.00088 0.00000 -0.03041 -0.02793 3.13625 Item Value Threshold Converged? Maximum Force 0.030361 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.407048 0.001800 NO RMS Displacement 0.099746 0.001200 NO Predicted change in Energy=-4.028939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053694 0.184158 -0.164249 2 6 0 0.240786 -0.085542 0.269802 3 6 0 -0.571376 2.501406 0.217780 4 6 0 -1.476697 1.515062 -0.176798 5 1 0 -1.668799 -0.601794 -0.627693 6 1 0 -2.439857 1.787961 -0.633945 7 6 0 1.291820 0.919111 -1.334689 8 1 0 2.244048 0.636675 -0.879473 9 6 0 0.780826 2.229208 -1.440591 10 1 0 1.284902 3.148456 -1.130382 11 1 0 -0.814317 3.564468 0.054417 12 1 0 0.675646 -1.088125 0.126781 13 6 0 0.442026 2.220046 1.264998 14 1 0 1.356582 2.848840 1.092267 15 1 0 0.016698 2.546235 2.254840 16 6 0 0.833279 0.751826 1.351803 17 1 0 1.950501 0.651153 1.356471 18 1 0 0.469871 0.334464 2.332961 19 6 0 0.715848 0.128553 -2.456386 20 6 0 -0.130469 2.237510 -2.622711 21 8 0 0.823486 -1.025499 -2.839464 22 8 0 -0.823697 3.083249 -3.164901 23 8 0 -0.139347 0.958207 -3.208856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391695 0.000000 3 C 2.397544 2.711939 0.000000 4 C 1.396565 2.389798 1.395770 0.000000 5 H 1.100389 2.172217 3.398383 2.172852 0.000000 6 H 2.171232 3.393025 2.173859 1.100516 2.511075 7 C 2.722411 2.165269 2.895741 3.059503 3.402684 8 H 3.404617 2.419812 3.550746 3.887064 4.111882 9 C 3.029314 2.928337 2.157020 2.683950 3.830932 10 H 3.897372 3.675519 2.383691 3.347198 4.800148 11 H 3.395823 3.805550 1.102638 2.166166 4.307337 12 H 2.166568 1.102148 3.801063 3.391360 2.510413 13 C 2.902545 2.519256 1.484187 2.501455 4.000080 14 H 3.806414 3.245312 2.145334 3.378899 4.900823 15 H 3.546426 3.304065 2.120721 3.034207 4.589116 16 C 2.486227 1.490959 2.513979 2.873175 3.465701 17 H 3.399392 2.155620 3.328651 3.852654 4.313481 18 H 2.929146 2.117902 3.202159 3.388485 3.770406 19 C 2.896249 2.775539 3.799807 3.453430 3.092582 20 C 3.333562 3.728409 2.886595 2.883878 3.795814 21 O 3.484802 3.300089 4.871492 4.339940 3.359009 22 O 4.178700 4.792864 3.441618 3.437205 4.553148 23 O 3.271821 3.651708 3.782849 3.360353 3.381601 6 7 8 9 10 6 H 0.000000 7 C 3.895043 0.000000 8 H 4.829567 1.092580 0.000000 9 C 3.349355 1.410208 2.234287 0.000000 10 H 3.996402 2.238698 2.700363 1.093316 0.000000 11 H 2.504437 3.655591 4.335635 2.561728 2.446127 12 H 4.307776 2.558234 2.539167 3.670480 4.460972 13 C 3.478209 3.028689 3.217624 2.726734 2.703744 14 H 4.303281 3.101317 3.093385 2.670358 2.243898 15 H 3.867134 4.142245 4.293184 3.786900 3.664798 16 C 3.966130 2.730473 2.642371 3.159568 3.479805 17 H 4.952710 2.783525 2.255178 3.417888 3.586640 18 H 4.402466 3.803823 3.682223 4.233963 4.536251 19 C 4.004172 1.488263 2.253938 2.334269 3.346927 20 C 3.080675 2.328107 3.352594 1.492627 2.249477 21 O 4.840380 2.503036 2.936389 3.542849 4.533846 22 O 3.270395 3.536747 4.540921 2.505419 2.930820 23 O 3.551198 2.358446 3.348131 2.364091 3.338523 11 12 13 14 15 11 H 0.000000 12 H 4.885883 0.000000 13 C 2.202584 3.506296 0.000000 14 H 2.510390 4.110417 1.123223 0.000000 15 H 2.563055 4.262795 1.125652 1.799565 0.000000 16 C 3.508381 2.216066 1.521934 2.176849 2.168452 17 H 4.222200 2.482435 2.178369 2.291805 2.852717 18 H 4.156180 2.633122 2.167197 2.940691 2.259070 19 C 4.522284 2.855639 4.277618 4.517016 5.341315 20 C 3.065206 4.389690 3.929674 4.047976 4.889528 21 O 5.667869 2.970587 5.246492 5.545556 6.273764 22 O 3.255099 5.521192 4.687342 4.788741 5.510739 23 O 4.230501 3.997270 4.684614 4.930716 5.691939 16 17 18 19 20 16 C 0.000000 17 H 1.121759 0.000000 18 H 1.126467 1.801690 0.000000 19 C 3.860642 4.041703 4.800077 0.000000 20 C 4.351187 4.762443 5.342348 2.278511 0.000000 21 O 4.552548 4.656951 5.359899 1.220725 3.406499 22 O 5.346186 5.835587 6.281371 3.406232 1.220577 23 O 4.667784 5.030305 5.609986 1.409218 1.407217 21 22 23 21 O 0.000000 22 O 4.438572 0.000000 23 O 2.235752 2.232951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809376 -0.585376 1.473863 2 6 0 1.251771 -1.330031 0.384554 3 6 0 1.353027 1.373968 0.203575 4 6 0 0.875542 0.806863 1.386188 5 1 0 0.282451 -1.067894 2.310750 6 1 0 0.417257 1.435306 2.164757 7 6 0 -0.260785 -0.691527 -1.027138 8 1 0 0.194716 -1.324762 -1.792163 9 6 0 -0.290962 0.718356 -1.029391 10 1 0 0.089536 1.373431 -1.817704 11 1 0 1.254893 2.459749 0.038473 12 1 0 1.052253 -2.412870 0.335752 13 6 0 2.400471 0.687713 -0.593123 14 1 0 2.288675 0.949379 -1.679706 15 1 0 3.400498 1.092536 -0.271944 16 6 0 2.398686 -0.824684 -0.423017 17 1 0 2.420129 -1.324651 -1.426967 18 1 0 3.342436 -1.133444 0.108897 19 6 0 -1.443876 -1.157210 -0.253598 20 6 0 -1.488808 1.120782 -0.234940 21 8 0 -1.899698 -2.249097 0.046700 22 8 0 -1.988596 2.188449 0.081460 23 8 0 -2.157894 -0.034341 0.210342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592294 0.8594867 0.6519092 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 468.7928831429 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) = -0.510832146142E-01 A.U. after 14 cycles Convg = 0.4244D-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 -0.001927754 0.000447878 -0.000266737 2 6 0.002986133 0.000157128 0.001022841 3 6 -0.004987894 -0.000139942 -0.005004367 4 6 0.000274701 0.001401264 0.000757244 5 1 -0.000108084 0.000082376 -0.000220802 6 1 0.000133875 0.000176658 -0.000255443 7 6 -0.000880041 0.000155716 -0.000035532 8 1 -0.000136887 -0.000189510 -0.000123520 9 6 -0.000036550 -0.001753730 -0.000672925 10 1 0.000133312 -0.000275406 0.000103367 11 1 -0.000296850 0.000045572 -0.000303031 12 1 0.000060908 -0.000048053 0.000187923 13 6 0.003333398 -0.000581298 0.002600728 14 1 0.000056621 0.000153895 0.000120455 15 1 -0.000313879 -0.000007651 0.000221812 16 6 0.000529707 -0.001164304 0.000639938 17 1 0.000082057 0.000060985 -0.000310146 18 1 0.000301901 -0.000264912 0.000112447 19 6 0.000238836 0.000536912 0.000559707 20 6 0.000515979 0.001574501 0.001093253 21 8 0.000163148 0.000232645 -0.000223189 22 8 0.000087701 0.000099880 0.000051481 23 8 -0.000210337 -0.000700605 -0.000055502 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004367 RMS 0.001188449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004889794 RMS 0.000561848 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 12 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09586 -0.00149 0.00175 0.00600 0.00892 Eigenvalues --- 0.00984 0.01096 0.01459 0.01674 0.01909 Eigenvalues --- 0.02185 0.02439 0.02644 0.02767 0.03064 Eigenvalues --- 0.03239 0.03307 0.03492 0.03620 0.03725 Eigenvalues --- 0.03783 0.03928 0.04010 0.04403 0.05418 Eigenvalues --- 0.06077 0.06191 0.06447 0.06698 0.07298 Eigenvalues --- 0.07809 0.09141 0.09725 0.10100 0.10271 Eigenvalues --- 0.11526 0.13518 0.15249 0.15821 0.19603 Eigenvalues --- 0.20301 0.27649 0.29547 0.30192 0.31389 Eigenvalues --- 0.33628 0.35917 0.38908 0.39210 0.39847 Eigenvalues --- 0.39885 0.40134 0.40382 0.40608 0.40737 Eigenvalues --- 0.42708 0.44289 0.44797 0.48035 0.49559 Eigenvalues --- 0.68703 0.94525 0.95801 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.62527 0.60123 -0.14540 -0.12643 -0.11493 D34 R7 D73 D3 D46 1 0.11137 -0.11102 0.11011 -0.09944 -0.09683 RFO step: Lambda0=8.608659064D-07 Lambda=-1.64841749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06053665 RMS(Int)= 0.00276182 Iteration 2 RMS(Cart)= 0.00322036 RMS(Int)= 0.00067398 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00067397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62992 0.00288 0.00000 0.00621 0.00619 2.63611 R2 2.63913 0.00056 0.00000 0.00397 0.00408 2.64321 R3 2.07943 0.00009 0.00000 0.00094 0.00094 2.08038 R4 4.09177 -0.00021 0.00000 0.01976 0.01953 4.11130 R5 2.08276 0.00004 0.00000 -0.00037 -0.00037 2.08239 R6 2.81750 -0.00020 0.00000 -0.00360 -0.00365 2.81386 R7 2.63762 -0.00171 0.00000 -0.01436 -0.01423 2.62339 R8 4.07618 -0.00035 0.00000 -0.01534 -0.01524 4.06094 R9 2.08368 0.00015 0.00000 -0.00026 -0.00026 2.08343 R10 2.80471 0.00489 0.00000 0.01799 0.01811 2.82282 R11 2.07967 0.00003 0.00000 0.00052 0.00052 2.08020 R12 2.06468 -0.00012 0.00000 -0.00095 -0.00095 2.06372 R13 2.66491 -0.00053 0.00000 -0.01410 -0.01471 2.65019 R14 2.81241 -0.00057 0.00000 -0.00380 -0.00390 2.80851 R15 2.06607 -0.00014 0.00000 0.00139 0.00139 2.06746 R16 2.82066 -0.00124 0.00000 -0.00830 -0.00844 2.81221 R17 2.12258 0.00011 0.00000 -0.00240 -0.00240 2.12018 R18 2.12717 0.00031 0.00000 0.00338 0.00338 2.13055 R19 2.87604 0.00060 0.00000 0.00626 0.00635 2.88239 R20 2.11982 0.00007 0.00000 0.00197 0.00197 2.12179 R21 2.12871 0.00010 0.00000 0.00015 0.00015 2.12886 R22 2.30684 -0.00014 0.00000 0.00082 0.00082 2.30766 R23 2.66304 -0.00002 0.00000 0.00368 0.00403 2.66706 R24 2.30656 0.00000 0.00000 0.00140 0.00140 2.30796 R25 2.65926 0.00039 0.00000 0.00590 0.00622 2.66548 A1 2.05920 0.00039 0.00000 0.00631 0.00531 2.06451 A2 2.10933 -0.00001 0.00000 -0.00305 -0.00276 2.10657 A3 2.10316 -0.00043 0.00000 -0.00753 -0.00719 2.09597 A4 1.70164 -0.00064 0.00000 0.01232 0.01319 1.71483 A5 2.09764 0.00013 0.00000 0.00686 0.00687 2.10451 A6 2.07960 0.00033 0.00000 0.02444 0.02346 2.10306 A7 1.70560 0.00012 0.00000 0.00322 0.00281 1.70840 A8 1.65517 0.00049 0.00000 -0.04292 -0.04391 1.61126 A9 2.03563 -0.00044 0.00000 -0.02096 -0.02030 2.01532 A10 1.67105 0.00055 0.00000 0.01841 0.01911 1.69017 A11 2.09037 -0.00013 0.00000 -0.00511 -0.00485 2.08553 A12 2.10410 0.00003 0.00000 -0.00951 -0.01090 2.09320 A13 1.71719 0.00017 0.00000 -0.02459 -0.02461 1.69259 A14 1.66143 -0.00082 0.00000 0.01344 0.01292 1.67436 A15 2.02388 0.00013 0.00000 0.01155 0.01263 2.03651 A16 2.06513 -0.00031 0.00000 -0.00824 -0.00897 2.05615 A17 2.10033 0.00033 0.00000 0.00340 0.00378 2.10411 A18 2.10582 -0.00004 0.00000 0.00298 0.00330 2.10912 A19 1.56517 -0.00046 0.00000 0.00563 0.00589 1.57105 A20 1.88684 0.00018 0.00000 -0.01598 -0.01657 1.87027 A21 1.69529 0.00049 0.00000 0.00424 0.00459 1.69988 A22 2.19845 0.00030 0.00000 0.00702 0.00671 2.20516 A23 2.11064 0.00003 0.00000 -0.00253 -0.00239 2.10824 A24 1.87198 -0.00039 0.00000 -0.00188 -0.00169 1.87029 A25 1.86153 0.00041 0.00000 0.02094 0.02046 1.88198 A26 1.53557 0.00029 0.00000 0.00616 0.00594 1.54151 A27 1.79821 -0.00093 0.00000 -0.04714 -0.04672 1.75148 A28 2.20524 -0.00032 0.00000 0.00582 0.00537 2.21062 A29 1.86071 0.00073 0.00000 0.01032 0.01070 1.87141 A30 2.09615 -0.00039 0.00000 -0.00854 -0.00862 2.08753 A31 1.91912 -0.00002 0.00000 0.00828 0.00968 1.92879 A32 1.88339 -0.00013 0.00000 -0.01785 -0.01692 1.86647 A33 1.98085 0.00016 0.00000 0.00305 -0.00101 1.97983 A34 1.85528 0.00004 0.00000 0.00589 0.00537 1.86065 A35 1.91719 -0.00015 0.00000 0.00782 0.00888 1.92607 A36 1.90343 0.00010 0.00000 -0.00764 -0.00650 1.89692 A37 1.98041 -0.00062 0.00000 -0.00013 -0.00427 1.97614 A38 1.92666 0.00008 0.00000 -0.01171 -0.01056 1.91610 A39 1.87110 0.00017 0.00000 0.01099 0.01238 1.88347 A40 1.92075 0.00024 0.00000 0.00563 0.00693 1.92768 A41 1.90093 0.00029 0.00000 -0.00188 -0.00078 1.90016 A42 1.85920 -0.00012 0.00000 -0.00285 -0.00344 1.85577 A43 2.35262 0.00002 0.00000 0.00070 0.00085 2.35348 A44 1.90136 0.00022 0.00000 -0.00034 -0.00066 1.90069 A45 2.02921 -0.00023 0.00000 -0.00036 -0.00020 2.02901 A46 2.34957 0.00000 0.00000 0.00094 0.00111 2.35068 A47 1.90570 -0.00029 0.00000 -0.00652 -0.00690 1.89880 A48 2.02785 0.00029 0.00000 0.00552 0.00570 2.03355 A49 1.88492 -0.00027 0.00000 -0.00161 -0.00148 1.88344 D1 -1.14326 0.00020 0.00000 0.02136 0.02161 -1.12166 D2 -2.94959 0.00042 0.00000 0.00789 0.00786 -2.94173 D3 0.59911 0.00047 0.00000 -0.01588 -0.01671 0.58240 D4 1.83679 -0.00011 0.00000 -0.00909 -0.00873 1.82807 D5 0.03046 0.00011 0.00000 -0.02256 -0.02247 0.00799 D6 -2.70403 0.00016 0.00000 -0.04633 -0.04704 -2.75107 D7 0.02382 0.00005 0.00000 -0.02846 -0.02852 -0.00470 D8 3.00129 -0.00016 0.00000 -0.04087 -0.04065 2.96064 D9 -2.95683 0.00032 0.00000 0.00145 0.00120 -2.95563 D10 0.02064 0.00011 0.00000 -0.01096 -0.01093 0.00972 D11 3.14086 0.00005 0.00000 0.02375 0.02350 -3.11883 D12 0.90638 -0.00013 0.00000 0.01782 0.01799 0.92438 D13 -1.02782 0.00005 0.00000 0.02229 0.02229 -1.00553 D14 -1.01336 0.00006 0.00000 0.03462 0.03464 -0.97872 D15 3.03535 -0.00012 0.00000 0.02869 0.02913 3.06448 D16 1.10114 0.00007 0.00000 0.03317 0.03343 1.13457 D17 1.04159 -0.00027 0.00000 0.00523 0.00619 1.04778 D18 -1.19288 -0.00045 0.00000 -0.00070 0.00068 -1.19220 D19 -3.12709 -0.00027 0.00000 0.00378 0.00498 -3.12211 D20 -0.64972 0.00024 0.00000 0.12421 0.12445 -0.52527 D21 -2.81507 0.00032 0.00000 0.12596 0.12659 -2.68848 D22 1.44978 0.00033 0.00000 0.12929 0.12933 1.57911 D23 1.11947 -0.00015 0.00000 0.11824 0.11778 1.23726 D24 -1.04587 -0.00007 0.00000 0.11999 0.11992 -0.92595 D25 -3.06421 -0.00006 0.00000 0.12332 0.12266 -2.94155 D26 2.88479 0.00015 0.00000 0.09536 0.09547 2.98026 D27 0.71944 0.00024 0.00000 0.09711 0.09760 0.81705 D28 -1.29890 0.00024 0.00000 0.10044 0.10034 -1.19855 D29 1.15882 -0.00037 0.00000 0.00219 0.00220 1.16103 D30 -1.81812 -0.00020 0.00000 0.01460 0.01433 -1.80378 D31 2.95804 0.00013 0.00000 -0.01669 -0.01627 2.94177 D32 -0.01890 0.00030 0.00000 -0.00428 -0.00414 -0.02304 D33 -0.57776 0.00025 0.00000 -0.02307 -0.02236 -0.60011 D34 2.72849 0.00042 0.00000 -0.01066 -0.01023 2.71826 D35 -1.10405 0.00005 0.00000 0.02659 0.02657 -1.07749 D36 2.95412 0.00021 0.00000 0.01439 0.01456 2.96868 D37 0.85170 0.00062 0.00000 0.02615 0.02595 0.87765 D38 3.06237 0.00002 0.00000 0.03266 0.03245 3.09482 D39 0.83736 0.00018 0.00000 0.02045 0.02044 0.85780 D40 -1.26507 0.00059 0.00000 0.03222 0.03183 -1.23323 D41 1.01616 0.00003 0.00000 0.02233 0.02132 1.03748 D42 -1.20885 0.00019 0.00000 0.01013 0.00931 -1.19954 D43 2.97191 0.00061 0.00000 0.02189 0.02070 2.99262 D44 2.63238 0.00016 0.00000 0.14729 0.14711 2.77949 D45 -1.63423 0.00012 0.00000 0.14876 0.14910 -1.48513 D46 0.47718 0.00025 0.00000 0.12855 0.12869 0.60587 D47 0.89038 0.00002 0.00000 0.11920 0.11900 1.00938 D48 2.90696 -0.00003 0.00000 0.12067 0.12099 3.02795 D49 -1.26481 0.00010 0.00000 0.10046 0.10058 -1.16424 D50 -0.88909 0.00022 0.00000 0.13776 0.13759 -0.75150 D51 1.12749 0.00018 0.00000 0.13923 0.13958 1.26707 D52 -3.04428 0.00031 0.00000 0.11902 0.11917 -2.92511 D53 0.11527 -0.00092 0.00000 -0.03552 -0.03547 0.07980 D54 1.86153 -0.00035 0.00000 -0.00812 -0.00851 1.85302 D55 -1.79696 -0.00035 0.00000 0.00435 0.00405 -1.79291 D56 -1.68753 -0.00061 0.00000 -0.03345 -0.03300 -1.72053 D57 0.05873 -0.00004 0.00000 -0.00606 -0.00604 0.05269 D58 2.68342 -0.00005 0.00000 0.00641 0.00653 2.68995 D59 1.92677 -0.00045 0.00000 -0.03791 -0.03758 1.88919 D60 -2.61016 0.00011 0.00000 -0.01052 -0.01062 -2.62078 D61 0.01454 0.00011 0.00000 0.00196 0.00195 0.01648 D62 -1.20663 0.00006 0.00000 -0.01398 -0.01434 -1.22096 D63 1.93460 0.00010 0.00000 -0.01852 -0.01891 1.91569 D64 0.43260 -0.00017 0.00000 -0.00519 -0.00502 0.42757 D65 -2.70936 -0.00013 0.00000 -0.00973 -0.00960 -2.71897 D66 3.13012 -0.00023 0.00000 0.00210 0.00221 3.13233 D67 -0.01184 -0.00019 0.00000 -0.00244 -0.00237 -0.01421 D68 1.18597 -0.00024 0.00000 -0.00139 -0.00098 1.18499 D69 -1.96913 -0.00033 0.00000 -0.00818 -0.00774 -1.97687 D70 -3.14086 0.00010 0.00000 0.00602 0.00596 -3.13490 D71 -0.01278 0.00001 0.00000 -0.00077 -0.00080 -0.01358 D72 -0.47733 0.00009 0.00000 0.02217 0.02189 -0.45544 D73 2.65076 0.00000 0.00000 0.01538 0.01513 2.66589 D74 0.11491 0.00001 0.00000 -0.16513 -0.16474 -0.04983 D75 2.28347 -0.00017 0.00000 -0.17628 -0.17643 2.10704 D76 -1.96760 0.00000 0.00000 -0.17762 -0.17711 -2.14471 D77 -2.04134 0.00003 0.00000 -0.18410 -0.18358 -2.22492 D78 0.12722 -0.00014 0.00000 -0.19525 -0.19526 -0.06805 D79 2.15934 0.00002 0.00000 -0.19659 -0.19595 1.96339 D80 2.21503 0.00001 0.00000 -0.19122 -0.19129 2.02374 D81 -1.89961 -0.00016 0.00000 -0.20237 -0.20297 -2.10258 D82 0.13251 0.00000 0.00000 -0.20370 -0.20365 -0.07114 D83 0.00373 0.00020 0.00000 0.00197 0.00190 0.00563 D84 -3.13815 0.00023 0.00000 -0.00162 -0.00172 -3.13987 D85 0.00538 -0.00013 0.00000 -0.00084 -0.00078 0.00460 D86 3.13625 -0.00020 0.00000 -0.00624 -0.00617 3.13009 Item Value Threshold Converged? Maximum Force 0.004890 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.335180 0.001800 NO RMS Displacement 0.060573 0.001200 NO Predicted change in Energy=-1.010892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073823 0.191372 -0.142027 2 6 0 0.224757 -0.082554 0.287617 3 6 0 -0.574831 2.502095 0.185029 4 6 0 -1.485712 1.526915 -0.197757 5 1 0 -1.693102 -0.596681 -0.597462 6 1 0 -2.433015 1.800445 -0.687190 7 6 0 1.301669 0.889077 -1.333940 8 1 0 2.250191 0.580588 -0.889227 9 6 0 0.814714 2.200992 -1.426343 10 1 0 1.329870 3.112774 -1.109763 11 1 0 -0.794611 3.562068 -0.023935 12 1 0 0.652975 -1.091122 0.170484 13 6 0 0.398878 2.222702 1.282837 14 1 0 1.274249 2.921597 1.219219 15 1 0 -0.126286 2.451575 2.253886 16 6 0 0.877269 0.774737 1.315473 17 1 0 1.992834 0.727441 1.197300 18 1 0 0.647241 0.337730 2.328002 19 6 0 0.699384 0.117998 -2.452634 20 6 0 -0.111562 2.246253 -2.590210 21 8 0 0.779577 -1.035765 -2.844591 22 8 0 -0.789795 3.116018 -3.114736 23 8 0 -0.152804 0.969373 -3.188054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394969 0.000000 3 C 2.386504 2.707448 0.000000 4 C 1.398725 2.398266 1.388238 0.000000 5 H 1.100888 2.173907 3.386035 2.170814 0.000000 6 H 2.175711 3.399953 2.169314 1.100793 2.510325 7 C 2.747801 2.175605 2.903506 3.076888 3.423234 8 H 3.429120 2.434564 3.581475 3.915435 4.125608 9 C 3.042140 2.915526 2.148958 2.693652 3.847487 10 H 3.904976 3.658424 2.382708 3.357708 4.812573 11 H 3.384301 3.797294 1.102503 2.156312 4.293182 12 H 2.173542 1.101953 3.797227 3.400544 2.517596 13 C 2.885374 2.516939 1.493771 2.495588 3.982564 14 H 3.849748 3.315756 2.159775 3.401521 4.948109 15 H 3.427352 3.226647 2.117525 2.951879 4.458358 16 C 2.504273 1.489029 2.523939 2.905050 3.485242 17 H 3.389034 2.147024 3.281310 3.832183 4.308201 18 H 3.014055 2.125630 3.281809 3.513276 3.861174 19 C 2.913512 2.788274 3.776879 3.441534 3.110694 20 C 3.337976 3.717303 2.825248 2.851239 3.815047 21 O 3.499258 3.320717 4.850718 4.324880 3.369944 22 O 4.179859 4.778722 3.363266 3.393864 4.575671 23 O 3.275949 3.650944 3.728945 3.321049 3.396499 6 7 8 9 10 6 H 0.000000 7 C 3.898300 0.000000 8 H 4.843685 1.092075 0.000000 9 C 3.354777 1.402421 2.230425 0.000000 10 H 4.007502 2.235146 2.703256 1.094054 0.000000 11 H 2.495514 3.640795 4.348422 2.531641 2.427819 12 H 4.315101 2.570075 2.543364 3.662518 4.446342 13 C 3.475474 3.072639 3.292683 2.740994 2.717261 14 H 4.316849 3.263512 3.298231 2.780188 2.337477 15 H 3.794060 4.165687 4.362040 3.806883 3.724474 16 C 4.002589 2.685624 2.604479 3.091225 3.398975 17 H 4.928568 2.628881 2.107461 3.231536 3.384062 18 H 4.551801 3.760596 3.602637 4.194628 4.470467 19 C 3.969804 1.486199 2.250163 2.324960 3.342080 20 C 3.034695 2.327522 3.353454 1.488160 2.240604 21 O 4.797833 2.501932 2.932362 3.534014 4.530212 22 O 3.213080 3.536201 4.541234 2.502477 2.917688 23 O 3.484876 2.357897 3.348155 2.357245 3.333434 11 12 13 14 15 11 H 0.000000 12 H 4.877036 0.000000 13 C 2.219453 3.504757 0.000000 14 H 2.497162 4.193774 1.121952 0.000000 15 H 2.620748 4.183122 1.127438 1.803595 0.000000 16 C 3.515454 2.200622 1.525295 2.185375 2.167840 17 H 4.158892 2.481279 2.187194 2.308932 2.929110 18 H 4.243454 2.587766 2.169602 2.880782 2.252150 19 C 4.471266 2.888750 4.298119 4.655442 5.317767 20 C 2.963729 4.398184 3.906609 4.109539 4.848467 21 O 5.619095 3.018240 5.272399 5.693853 6.243123 22 O 3.122825 5.529402 4.642155 4.804294 5.450122 23 O 4.140728 4.021778 4.675901 5.027098 5.640242 16 17 18 19 20 16 C 0.000000 17 H 1.122803 0.000000 18 H 1.126545 1.800273 0.000000 19 C 3.829044 3.920007 4.785968 0.000000 20 C 4.289231 4.591351 5.329826 2.281673 0.000000 21 O 4.538016 4.573595 5.353477 1.221159 3.410348 22 O 5.280857 5.660564 6.277527 3.412353 1.221318 23 O 4.623925 4.888111 5.609449 1.411349 1.410511 21 22 23 21 O 0.000000 22 O 4.446707 0.000000 23 O 2.237829 2.240361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817798 -0.593861 1.486450 2 6 0 1.247872 -1.341441 0.390047 3 6 0 1.329816 1.359026 0.213868 4 6 0 0.857450 0.801249 1.394105 5 1 0 0.292474 -1.076820 2.324747 6 1 0 0.373903 1.426772 2.160034 7 6 0 -0.275253 -0.715280 -1.031666 8 1 0 0.161054 -1.370884 -1.788269 9 6 0 -0.275289 0.687056 -1.047130 10 1 0 0.119275 1.331587 -1.838238 11 1 0 1.198943 2.438746 0.033345 12 1 0 1.061257 -2.426476 0.343411 13 6 0 2.419867 0.678821 -0.548013 14 1 0 2.425400 1.021093 -1.616468 15 1 0 3.396251 1.016317 -0.096474 16 6 0 2.349736 -0.843290 -0.478832 17 1 0 2.247864 -1.278486 -1.508839 18 1 0 3.321576 -1.234367 -0.064477 19 6 0 -1.460180 -1.145135 -0.244290 20 6 0 -1.448318 1.136502 -0.249246 21 8 0 -1.938006 -2.223030 0.073596 22 8 0 -1.916403 2.223572 0.052075 23 8 0 -2.142966 0.000789 0.216762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522958 0.8680115 0.6574326 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 469.2499365055 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) = -0.507555508834E-01 A.U. after 15 cycles Convg = 0.4739D-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 0.004167350 -0.001772480 -0.000356176 2 6 -0.002408319 0.000117348 0.000341212 3 6 0.003216251 0.005208856 0.003597557 4 6 -0.001230230 -0.004928015 -0.001137924 5 1 0.000010153 -0.000216587 0.000843085 6 1 -0.000047633 -0.000413449 0.000095360 7 6 0.000797447 -0.003486375 -0.001595590 8 1 0.000195098 -0.000514605 -0.000197303 9 6 0.000878338 0.006464250 0.000872821 10 1 0.000514200 -0.000711935 0.001144450 11 1 0.000264036 0.000630840 0.001352790 12 1 -0.001121636 -0.000712394 -0.000952797 13 6 -0.001730447 -0.000671492 -0.000664311 14 1 -0.000299796 -0.000700002 -0.000863192 15 1 0.000660324 0.000406893 -0.000429938 16 6 -0.001608981 0.002367989 0.001752628 17 1 -0.000146535 0.000826647 0.001180463 18 1 -0.000090583 -0.000033692 -0.000436890 19 6 -0.002083693 -0.001293070 -0.001683177 20 6 -0.000648708 -0.000773532 -0.003846898 21 8 0.000099285 0.001541930 -0.000139419 22 8 0.000843000 -0.002101809 0.000582336 23 8 -0.000228919 0.000764685 0.000540912 ------------------------------------------------------------------- Cartesian Forces: Max 0.006464250 RMS 0.001802179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004763643 RMS 0.000973258 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09532 -0.00038 0.00142 0.00600 0.00901 Eigenvalues --- 0.00963 0.01193 0.01458 0.01686 0.01918 Eigenvalues --- 0.02193 0.02443 0.02640 0.02780 0.03061 Eigenvalues --- 0.03228 0.03313 0.03485 0.03614 0.03747 Eigenvalues --- 0.03805 0.03940 0.04054 0.04386 0.05414 Eigenvalues --- 0.06042 0.06200 0.06475 0.06769 0.07284 Eigenvalues --- 0.07777 0.09135 0.09706 0.10016 0.10246 Eigenvalues --- 0.11490 0.13471 0.15242 0.15517 0.19684 Eigenvalues --- 0.20292 0.27676 0.29481 0.30126 0.31356 Eigenvalues --- 0.33566 0.35891 0.38990 0.39203 0.39844 Eigenvalues --- 0.39885 0.40133 0.40382 0.40607 0.40734 Eigenvalues --- 0.42716 0.44409 0.44734 0.48032 0.49283 Eigenvalues --- 0.68593 0.94529 0.95822 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 -0.62354 -0.60393 0.14491 0.12990 0.11550 D73 R7 D34 D3 D46 1 -0.11291 0.11066 -0.11062 0.10007 0.09625 RFO step: Lambda0=6.121941839D-06 Lambda=-1.57318546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11207888 RMS(Int)= 0.00448397 Iteration 2 RMS(Cart)= 0.00634433 RMS(Int)= 0.00184510 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00184508 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 -0.00450 0.00000 0.00592 0.00580 2.64191 R2 2.64321 -0.00020 0.00000 -0.00135 -0.00151 2.64169 R3 2.08038 -0.00020 0.00000 -0.00121 -0.00121 2.07917 R4 4.11130 0.00173 0.00000 -0.05647 -0.05653 4.05477 R5 2.08239 0.00032 0.00000 0.00081 0.00081 2.08320 R6 2.81386 0.00272 0.00000 -0.00106 -0.00081 2.81304 R7 2.62339 0.00476 0.00000 0.00153 0.00149 2.62488 R8 4.06094 0.00171 0.00000 0.03328 0.03326 4.09420 R9 2.08343 0.00030 0.00000 -0.00014 -0.00014 2.08329 R10 2.82282 -0.00261 0.00000 0.00925 0.00926 2.83208 R11 2.08020 -0.00010 0.00000 0.00066 0.00066 2.08086 R12 2.06372 0.00023 0.00000 0.00284 0.00284 2.06656 R13 2.65019 0.00340 0.00000 -0.00254 -0.00334 2.64685 R14 2.80851 0.00186 0.00000 0.00413 0.00393 2.81244 R15 2.06746 -0.00002 0.00000 -0.00256 -0.00256 2.06490 R16 2.81221 0.00252 0.00000 -0.00736 -0.00752 2.80470 R17 2.12018 -0.00062 0.00000 0.00197 0.00197 2.12215 R18 2.13055 -0.00060 0.00000 -0.00290 -0.00290 2.12765 R19 2.88239 -0.00065 0.00000 -0.00686 -0.00651 2.87588 R20 2.12179 -0.00030 0.00000 -0.00013 -0.00013 2.12166 R21 2.12886 -0.00036 0.00000 0.00039 0.00039 2.12925 R22 2.30766 -0.00141 0.00000 0.00048 0.00048 2.30814 R23 2.66706 -0.00053 0.00000 -0.00290 -0.00243 2.66463 R24 2.30796 -0.00222 0.00000 0.00089 0.00089 2.30885 R25 2.66548 -0.00105 0.00000 0.00968 0.01018 2.67566 A1 2.06451 0.00067 0.00000 -0.01957 -0.02049 2.04402 A2 2.10657 -0.00062 0.00000 0.00956 0.00997 2.11654 A3 2.09597 0.00004 0.00000 0.01187 0.01214 2.10811 A4 1.71483 -0.00004 0.00000 -0.02270 -0.02390 1.69093 A5 2.10451 -0.00120 0.00000 0.02707 0.02609 2.13060 A6 2.10306 -0.00054 0.00000 -0.01422 -0.01352 2.08953 A7 1.70840 -0.00021 0.00000 -0.00952 -0.00525 1.70316 A8 1.61126 0.00075 0.00000 0.07493 0.07233 1.68359 A9 2.01532 0.00159 0.00000 -0.02841 -0.02872 1.98660 A10 1.69017 -0.00119 0.00000 0.03455 0.03320 1.72336 A11 2.08553 0.00155 0.00000 -0.01956 -0.02064 2.06488 A12 2.09320 -0.00146 0.00000 0.01264 0.01369 2.10688 A13 1.69259 0.00001 0.00000 0.01954 0.02323 1.71581 A14 1.67436 0.00150 0.00000 -0.05977 -0.06236 1.61199 A15 2.03651 -0.00021 0.00000 0.00882 0.00926 2.04577 A16 2.05615 0.00016 0.00000 0.01443 0.01363 2.06979 A17 2.10411 -0.00047 0.00000 -0.00785 -0.00770 2.09640 A18 2.10912 0.00035 0.00000 -0.00634 -0.00587 2.10325 A19 1.57105 -0.00024 0.00000 -0.03168 -0.02830 1.54276 A20 1.87027 -0.00018 0.00000 0.00749 -0.00046 1.86981 A21 1.69988 0.00075 0.00000 0.06527 0.06874 1.76862 A22 2.20516 -0.00026 0.00000 0.00351 0.00386 2.20901 A23 2.10824 0.00035 0.00000 -0.01387 -0.01423 2.09402 A24 1.87029 -0.00018 0.00000 -0.00560 -0.00569 1.86460 A25 1.88198 -0.00049 0.00000 0.00450 -0.00326 1.87872 A26 1.54151 -0.00029 0.00000 0.01748 0.02067 1.56218 A27 1.75148 0.00155 0.00000 -0.06992 -0.06612 1.68536 A28 2.21062 0.00025 0.00000 -0.00044 -0.00038 2.21023 A29 1.87141 -0.00162 0.00000 0.00981 0.00983 1.88124 A30 2.08753 0.00116 0.00000 0.01126 0.01068 2.09821 A31 1.92879 -0.00036 0.00000 -0.00152 -0.00119 1.92760 A32 1.86647 -0.00013 0.00000 0.02123 0.02194 1.88840 A33 1.97983 0.00056 0.00000 -0.02089 -0.02267 1.95716 A34 1.86065 0.00016 0.00000 -0.01044 -0.01071 1.84994 A35 1.92607 -0.00010 0.00000 -0.00091 -0.00211 1.92397 A36 1.89692 -0.00014 0.00000 0.01414 0.01638 1.91331 A37 1.97614 0.00038 0.00000 0.02067 0.01888 1.99502 A38 1.91610 0.00082 0.00000 -0.01244 -0.01176 1.90434 A39 1.88347 -0.00035 0.00000 -0.01294 -0.01254 1.87093 A40 1.92768 -0.00099 0.00000 0.00543 0.00427 1.93194 A41 1.90016 0.00021 0.00000 -0.01340 -0.01099 1.88917 A42 1.85577 -0.00009 0.00000 0.01173 0.01138 1.86715 A43 2.35348 0.00033 0.00000 -0.00207 -0.00182 2.35166 A44 1.90069 0.00017 0.00000 0.00194 0.00131 1.90201 A45 2.02901 -0.00050 0.00000 0.00019 0.00048 2.02948 A46 2.35068 0.00038 0.00000 0.00297 0.00322 2.35390 A47 1.89880 0.00090 0.00000 -0.00588 -0.00655 1.89225 A48 2.03355 -0.00128 0.00000 0.00323 0.00348 2.03703 A49 1.88344 0.00073 0.00000 0.00063 0.00065 1.88409 D1 -1.12166 -0.00077 0.00000 -0.04218 -0.03835 -1.16001 D2 -2.94173 -0.00013 0.00000 -0.02420 -0.02375 -2.96548 D3 0.58240 -0.00003 0.00000 0.02927 0.02920 0.61159 D4 1.82807 -0.00020 0.00000 -0.02999 -0.02736 1.80071 D5 0.00799 0.00044 0.00000 -0.01201 -0.01276 -0.00477 D6 -2.75107 0.00054 0.00000 0.04146 0.04019 -2.71087 D7 -0.00470 0.00000 0.00000 -0.00065 -0.00093 -0.00563 D8 2.96064 0.00032 0.00000 0.00027 -0.00111 2.95953 D9 -2.95563 -0.00050 0.00000 -0.01253 -0.01164 -2.96727 D10 0.00972 -0.00017 0.00000 -0.01161 -0.01183 -0.00211 D11 -3.11883 0.00091 0.00000 0.17849 0.17857 -2.94025 D12 0.92438 0.00133 0.00000 0.18537 0.18534 1.10972 D13 -1.00553 0.00128 0.00000 0.16478 0.16452 -0.84101 D14 -0.97872 -0.00041 0.00000 0.19839 0.19843 -0.78029 D15 3.06448 0.00001 0.00000 0.20527 0.20520 -3.01351 D16 1.13457 -0.00003 0.00000 0.18469 0.18438 1.31895 D17 1.04778 0.00131 0.00000 0.18150 0.18188 1.22967 D18 -1.19220 0.00174 0.00000 0.18838 0.18865 -1.00355 D19 -3.12211 0.00169 0.00000 0.16780 0.16783 -2.95428 D20 -0.52527 -0.00066 0.00000 -0.07923 -0.08035 -0.60562 D21 -2.68848 -0.00027 0.00000 -0.09181 -0.09057 -2.77905 D22 1.57911 -0.00040 0.00000 -0.09199 -0.09111 1.48799 D23 1.23726 -0.00034 0.00000 -0.06248 -0.06710 1.17016 D24 -0.92595 0.00006 0.00000 -0.07506 -0.07732 -1.00328 D25 -2.94155 -0.00007 0.00000 -0.07525 -0.07786 -3.01941 D26 2.98026 -0.00001 0.00000 -0.03986 -0.04283 2.93743 D27 0.81705 0.00039 0.00000 -0.05243 -0.05305 0.76399 D28 -1.19855 0.00025 0.00000 -0.05262 -0.05359 -1.25215 D29 1.16103 0.00056 0.00000 -0.03852 -0.04225 1.11878 D30 -1.80378 0.00032 0.00000 -0.03929 -0.04188 -1.84566 D31 2.94177 0.00023 0.00000 0.00053 -0.00066 2.94111 D32 -0.02304 -0.00001 0.00000 -0.00023 -0.00029 -0.02333 D33 -0.60011 -0.00014 0.00000 0.00785 0.00782 -0.59229 D34 2.71826 -0.00038 0.00000 0.00708 0.00819 2.72645 D35 -1.07749 0.00145 0.00000 0.18338 0.18326 -0.89423 D36 2.96868 0.00139 0.00000 0.17613 0.17630 -3.13821 D37 0.87765 0.00016 0.00000 0.16622 0.16640 1.04405 D38 3.09482 0.00010 0.00000 0.19194 0.19124 -2.99712 D39 0.85780 0.00005 0.00000 0.18469 0.18428 1.04208 D40 -1.23323 -0.00118 0.00000 0.17479 0.17438 -1.05885 D41 1.03748 0.00002 0.00000 0.19090 0.19011 1.22759 D42 -1.19954 -0.00003 0.00000 0.18366 0.18314 -1.01639 D43 2.99262 -0.00126 0.00000 0.17375 0.17325 -3.11732 D44 2.77949 -0.00059 0.00000 -0.07757 -0.07860 2.70089 D45 -1.48513 -0.00066 0.00000 -0.07882 -0.07959 -1.56472 D46 0.60587 -0.00059 0.00000 -0.05945 -0.05832 0.54755 D47 1.00938 0.00022 0.00000 -0.08461 -0.08209 0.92729 D48 3.02795 0.00015 0.00000 -0.08587 -0.08307 2.94487 D49 -1.16424 0.00022 0.00000 -0.06649 -0.06181 -1.22604 D50 -0.75150 -0.00055 0.00000 -0.07683 -0.07689 -0.82839 D51 1.26707 -0.00062 0.00000 -0.07809 -0.07788 1.18919 D52 -2.92511 -0.00055 0.00000 -0.05871 -0.05661 -2.98172 D53 0.07980 -0.00005 0.00000 -0.19580 -0.19563 -0.11583 D54 1.85302 -0.00072 0.00000 -0.16893 -0.17085 1.68217 D55 -1.79291 -0.00090 0.00000 -0.12274 -0.12375 -1.91665 D56 -1.72053 0.00055 0.00000 -0.16144 -0.15942 -1.87995 D57 0.05269 -0.00012 0.00000 -0.13457 -0.13464 -0.08195 D58 2.68995 -0.00030 0.00000 -0.08838 -0.08754 2.60241 D59 1.88919 0.00065 0.00000 -0.12209 -0.12099 1.76820 D60 -2.62078 -0.00003 0.00000 -0.09523 -0.09621 -2.71699 D61 0.01648 -0.00020 0.00000 -0.04904 -0.04911 -0.03263 D62 -1.22096 -0.00026 0.00000 0.05678 0.05222 -1.16874 D63 1.91569 0.00012 0.00000 0.07316 0.06752 1.98321 D64 0.42757 -0.00003 0.00000 0.05670 0.05719 0.48476 D65 -2.71897 0.00036 0.00000 0.07308 0.07250 -2.64647 D66 3.13233 -0.00031 0.00000 0.02543 0.02743 -3.12343 D67 -0.01421 0.00008 0.00000 0.04181 0.04273 0.02852 D68 1.18499 0.00033 0.00000 0.04080 0.04536 1.23035 D69 -1.97687 0.00066 0.00000 0.06153 0.06703 -1.90985 D70 -3.13490 -0.00010 0.00000 0.02020 0.01824 -3.11666 D71 -0.01358 0.00023 0.00000 0.04092 0.03991 0.02633 D72 -0.45544 -0.00049 0.00000 0.05853 0.05797 -0.39747 D73 2.66589 -0.00016 0.00000 0.07925 0.07963 2.74552 D74 -0.04983 -0.00008 0.00000 0.08504 0.08482 0.03499 D75 2.10704 0.00052 0.00000 0.08800 0.08663 2.19367 D76 -2.14471 -0.00002 0.00000 0.09740 0.09632 -2.04840 D77 -2.22492 0.00006 0.00000 0.10343 0.10453 -2.12039 D78 -0.06805 0.00066 0.00000 0.10639 0.10634 0.03829 D79 1.96339 0.00011 0.00000 0.11579 0.11603 2.07942 D80 2.02374 0.00001 0.00000 0.10829 0.10910 2.13284 D81 -2.10258 0.00061 0.00000 0.11125 0.11091 -1.99167 D82 -0.07114 0.00006 0.00000 0.12065 0.12060 0.04946 D83 0.00563 0.00006 0.00000 -0.01588 -0.01765 -0.01202 D84 -3.13987 0.00037 0.00000 -0.00293 -0.00554 3.13778 D85 0.00460 -0.00017 0.00000 -0.01458 -0.01274 -0.00814 D86 3.13009 0.00011 0.00000 0.00190 0.00447 3.13456 Item Value Threshold Converged? Maximum Force 0.004764 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.501173 0.001800 NO RMS Displacement 0.111947 0.001200 NO Predicted change in Energy=-1.599122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016901 0.099874 -0.121450 2 6 0 0.296682 -0.083146 0.320728 3 6 0 -0.623250 2.448887 0.141572 4 6 0 -1.480721 1.415396 -0.213448 5 1 0 -1.598780 -0.733199 -0.543293 6 1 0 -2.437734 1.630066 -0.714006 7 6 0 1.264618 0.820107 -1.367826 8 1 0 2.212761 0.417308 -1.000828 9 6 0 0.883194 2.167644 -1.389933 10 1 0 1.444116 3.010908 -0.979730 11 1 0 -0.916193 3.481283 -0.110795 12 1 0 0.800211 -1.062519 0.270351 13 6 0 0.375716 2.270063 1.244344 14 1 0 1.245432 2.966178 1.102439 15 1 0 -0.111077 2.575190 2.212638 16 6 0 0.863767 0.832360 1.348439 17 1 0 1.984662 0.789466 1.300565 18 1 0 0.561812 0.429500 2.356453 19 6 0 0.561786 0.154633 -2.498377 20 6 0 -0.018009 2.364738 -2.552595 21 8 0 0.514367 -0.987629 -2.928310 22 8 0 -0.603290 3.321569 -3.037048 23 8 0 -0.195102 1.116949 -3.197910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398041 0.000000 3 C 2.396248 2.699919 0.000000 4 C 1.397924 2.385401 1.389028 0.000000 5 H 1.100247 2.182172 3.397995 2.176970 0.000000 6 H 2.170571 3.388629 2.166757 1.101143 2.513565 7 C 2.697687 2.145689 2.914661 3.037078 3.360307 8 H 3.362260 2.380825 3.670879 3.906144 4.007599 9 C 3.081410 2.887285 2.166559 2.745558 3.910484 10 H 3.907349 3.546967 2.418096 3.418702 4.844382 11 H 3.382926 3.789781 1.102428 2.144089 4.291251 12 H 2.192387 1.102384 3.791147 3.402466 2.554530 13 C 2.917961 2.529211 1.498672 2.510372 4.014208 14 H 3.851202 3.287793 2.163985 3.401234 4.948067 15 H 3.520750 3.288213 2.137192 3.017771 4.555640 16 C 2.496802 1.488599 2.506174 2.876812 3.477609 17 H 3.392204 2.137945 3.301234 3.833132 4.308060 18 H 2.956517 2.115958 3.223042 3.427583 3.798494 19 C 2.853950 2.841509 3.692864 3.313949 3.046086 20 C 3.469562 3.787764 2.762595 2.917600 4.016634 21 O 3.377264 3.379605 4.746366 4.138283 3.196629 22 O 4.364757 4.865870 3.296300 3.517968 4.863225 23 O 3.342814 3.750053 3.620706 3.263266 3.527089 6 7 8 9 10 6 H 0.000000 7 C 3.845897 0.000000 8 H 4.814578 1.093577 0.000000 9 C 3.431389 1.400653 2.232225 0.000000 10 H 4.128692 2.232140 2.705184 1.092700 0.000000 11 H 2.471023 3.663048 4.468832 2.568975 2.558781 12 H 4.324727 2.538421 2.408544 3.632820 4.309307 13 C 3.487153 3.117042 3.442127 2.684667 2.576206 14 H 4.318609 3.272339 3.443283 2.642118 2.092105 15 H 3.856403 4.218125 4.514758 3.759413 3.577665 16 C 3.973654 2.745710 2.740640 3.046644 3.240871 17 H 4.931804 2.764003 2.342421 3.217356 3.229046 18 H 4.457170 3.810088 3.741272 4.142444 4.309553 19 C 3.789195 1.488279 2.244409 2.320381 3.353074 20 C 3.126535 2.331242 3.343172 1.484182 2.242599 21 O 4.524420 2.503177 2.928068 3.529644 4.544194 22 O 3.409236 3.540154 4.528914 2.500833 2.919065 23 O 3.385627 2.359683 3.333838 2.352757 3.345809 11 12 13 14 15 11 H 0.000000 12 H 4.872110 0.000000 13 C 2.229907 3.497852 0.000000 14 H 2.531777 4.137753 1.122996 0.000000 15 H 2.620603 4.223252 1.125905 1.795976 0.000000 16 C 3.509190 2.181028 1.521848 2.181597 2.175918 17 H 4.201521 2.427780 2.187244 2.307334 2.900485 18 H 4.193471 2.575807 2.158493 2.911121 2.253320 19 C 4.353340 3.033835 4.303211 4.619311 5.339055 20 C 2.831218 4.514931 3.818472 3.913730 4.770786 21 O 5.473214 3.212281 5.295548 5.693328 6.286033 22 O 2.947265 5.668238 4.516020 4.547464 5.325276 23 O 3.954785 4.215396 4.624838 4.897733 5.604245 16 17 18 19 20 16 C 0.000000 17 H 1.122736 0.000000 18 H 1.126751 1.808032 0.000000 19 C 3.917715 4.106038 4.862605 0.000000 20 C 4.282963 4.619417 5.308493 2.285534 0.000000 21 O 4.661011 4.816972 5.471675 1.221415 3.415107 22 O 5.251753 5.650126 6.229878 3.417170 1.221791 23 O 4.676696 5.009480 5.647695 1.410064 1.415899 21 22 23 21 O 0.000000 22 O 4.453107 0.000000 23 O 2.237249 2.247852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871223 -0.845428 1.380153 2 6 0 1.349109 -1.359866 0.171230 3 6 0 1.218469 1.324870 0.425568 4 6 0 0.804880 0.545884 1.498659 5 1 0 0.405775 -1.497662 2.134138 6 1 0 0.280972 1.003301 2.352360 7 6 0 -0.279363 -0.690058 -1.054909 8 1 0 0.105069 -1.324494 -1.858410 9 6 0 -0.272283 0.710177 -1.021424 10 1 0 0.181183 1.377758 -1.758105 11 1 0 0.988670 2.402942 0.442877 12 1 0 1.284777 -2.432540 -0.074704 13 6 0 2.346435 0.878592 -0.454514 14 1 0 2.253637 1.338704 -1.474712 15 1 0 3.307664 1.274346 -0.021985 16 6 0 2.421890 -0.637316 -0.565648 17 1 0 2.408371 -0.957370 -1.641715 18 1 0 3.406983 -0.973966 -0.134573 19 6 0 -1.451537 -1.134444 -0.252724 20 6 0 -1.456414 1.151064 -0.242804 21 8 0 -1.917556 -2.219146 0.060487 22 8 0 -1.929680 2.233939 0.067314 23 8 0 -2.144959 0.001224 0.213863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511902 0.8687845 0.6577058 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 469.2599203218 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) = -0.500190704356E-01 A.U. after 15 cycles Convg = 0.5767D-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 0.005924907 0.000891945 0.000306582 2 6 -0.002939824 -0.001727251 0.000116593 3 6 0.004886301 0.005374455 0.005743847 4 6 -0.002338219 -0.005139506 -0.000954119 5 1 0.000385916 0.000146586 0.000413159 6 1 -0.000207860 -0.000110974 0.000281019 7 6 0.002680719 -0.007014237 0.002807254 8 1 0.000237472 0.000550265 0.000762101 9 6 -0.001952932 0.009801363 0.000799349 10 1 0.001140961 0.000038228 -0.000815975 11 1 0.002233554 0.001441289 0.001285532 12 1 -0.003577413 -0.001914094 -0.002435590 13 6 -0.004792870 -0.000221657 -0.005186848 14 1 -0.000769424 -0.000226347 0.000248922 15 1 -0.000600161 -0.000813313 -0.000856164 16 6 0.001312636 0.001608271 0.003011396 17 1 -0.000155278 0.001704338 0.000744136 18 1 0.001078962 -0.000804430 0.000103202 19 6 -0.001384181 -0.001118731 -0.004391306 20 6 -0.002592665 -0.003739039 -0.003944654 21 8 0.000054238 0.002046517 0.000292266 22 8 0.001641665 -0.004061738 0.000415328 23 8 -0.000266504 0.003288061 0.001253971 ------------------------------------------------------------------- Cartesian Forces: Max 0.009801363 RMS 0.002774988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006120725 RMS 0.001422362 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 13 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 --- -0.09440 -0.00072 0.00423 0.00605 0.00908 Eigenvalues --- 0.00986 0.01183 0.01454 0.01675 0.01912 Eigenvalues --- 0.02220 0.02445 0.02652 0.02787 0.03058 Eigenvalues --- 0.03227 0.03348 0.03484 0.03609 0.03755 Eigenvalues --- 0.03819 0.03950 0.04053 0.04390 0.05411 Eigenvalues --- 0.05978 0.06172 0.06504 0.06800 0.07297 Eigenvalues --- 0.07803 0.09255 0.09711 0.10037 0.10219 Eigenvalues --- 0.11475 0.13405 0.15233 0.15654 0.19740 Eigenvalues --- 0.20287 0.27721 0.29473 0.30225 0.31355 Eigenvalues --- 0.33499 0.35905 0.39020 0.39214 0.39835 Eigenvalues --- 0.39885 0.40133 0.40377 0.40605 0.40733 Eigenvalues --- 0.42735 0.44431 0.44751 0.48011 0.49334 Eigenvalues --- 0.68273 0.94538 0.95863 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 0.62353 0.60431 -0.14515 -0.12868 -0.11513 D6 D73 D34 D3 D46 1 -0.11470 0.11406 0.11102 -0.09934 -0.09474 RFO step: Lambda0=1.344606660D-05 Lambda=-2.96211595D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10617871 RMS(Int)= 0.00496629 Iteration 2 RMS(Cart)= 0.00636688 RMS(Int)= 0.00131107 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00131095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64191 -0.00532 0.00000 -0.01538 -0.01423 2.62768 R2 2.64169 -0.00046 0.00000 -0.00509 -0.00290 2.63879 R3 2.07917 -0.00047 0.00000 0.00040 0.00040 2.07957 R4 4.05477 0.00045 0.00000 0.00776 0.00747 4.06224 R5 2.08320 0.00018 0.00000 -0.00067 -0.00067 2.08254 R6 2.81304 0.00432 0.00000 0.00815 0.00802 2.82106 R7 2.62488 0.00454 0.00000 0.00685 0.00783 2.63271 R8 4.09420 0.00109 0.00000 0.03402 0.03309 4.12729 R9 2.08329 0.00046 0.00000 0.00014 0.00014 2.08343 R10 2.83208 -0.00612 0.00000 -0.03233 -0.03216 2.79992 R11 2.08086 0.00003 0.00000 -0.00058 -0.00058 2.08028 R12 2.06656 0.00026 0.00000 -0.00074 -0.00074 2.06582 R13 2.64685 0.00598 0.00000 0.03512 0.03241 2.67926 R14 2.81244 0.00313 0.00000 0.01182 0.01146 2.82390 R15 2.06490 0.00031 0.00000 -0.00065 -0.00065 2.06425 R16 2.80470 0.00249 0.00000 0.01110 0.01108 2.81578 R17 2.12215 -0.00077 0.00000 0.00188 0.00188 2.12403 R18 2.12765 -0.00070 0.00000 -0.00269 -0.00269 2.12496 R19 2.87588 0.00170 0.00000 0.01461 0.01429 2.89017 R20 2.12166 -0.00025 0.00000 -0.00350 -0.00350 2.11816 R21 2.12925 0.00009 0.00000 -0.00094 -0.00094 2.12831 R22 2.30814 -0.00202 0.00000 -0.00334 -0.00334 2.30480 R23 2.66463 -0.00073 0.00000 -0.00552 -0.00510 2.65953 R24 2.30885 -0.00413 0.00000 -0.00424 -0.00424 2.30461 R25 2.67566 -0.00370 0.00000 -0.03023 -0.02960 2.64606 A1 2.04402 0.00195 0.00000 0.02642 0.02489 2.06891 A2 2.11654 -0.00122 0.00000 -0.01070 -0.00991 2.10663 A3 2.10811 -0.00066 0.00000 -0.01353 -0.01307 2.09505 A4 1.69093 -0.00026 0.00000 -0.00439 -0.00515 1.68579 A5 2.13060 -0.00171 0.00000 -0.05690 -0.05587 2.07473 A6 2.08953 -0.00100 0.00000 -0.02603 -0.02704 2.06249 A7 1.70316 -0.00022 0.00000 0.00799 0.00732 1.71048 A8 1.68359 0.00058 0.00000 0.01279 0.01199 1.69558 A9 1.98660 0.00270 0.00000 0.07702 0.07728 2.06389 A10 1.72336 -0.00116 0.00000 -0.04083 -0.04163 1.68173 A11 2.06488 0.00191 0.00000 0.03421 0.03554 2.10042 A12 2.10688 -0.00189 0.00000 0.00022 -0.00218 2.10470 A13 1.71581 -0.00035 0.00000 0.01214 0.01317 1.72899 A14 1.61199 0.00169 0.00000 -0.00163 -0.00161 1.61038 A15 2.04577 -0.00012 0.00000 -0.02317 -0.02254 2.02323 A16 2.06979 -0.00015 0.00000 0.00070 -0.00105 2.06874 A17 2.09640 -0.00003 0.00000 0.00131 0.00211 2.09851 A18 2.10325 0.00019 0.00000 -0.00160 -0.00078 2.10247 A19 1.54276 -0.00025 0.00000 0.00024 0.00234 1.54510 A20 1.86981 0.00021 0.00000 0.03550 0.03137 1.90118 A21 1.76862 0.00109 0.00000 -0.03503 -0.03336 1.73526 A22 2.20901 0.00016 0.00000 -0.00881 -0.00881 2.20020 A23 2.09402 0.00080 0.00000 0.01343 0.01330 2.10732 A24 1.86460 -0.00136 0.00000 -0.00582 -0.00536 1.85924 A25 1.87872 -0.00093 0.00000 -0.02036 -0.02514 1.85358 A26 1.56218 0.00006 0.00000 0.00001 0.00050 1.56268 A27 1.68536 0.00195 0.00000 0.07314 0.07615 1.76151 A28 2.21023 0.00030 0.00000 -0.01846 -0.01770 2.19254 A29 1.88124 -0.00223 0.00000 -0.01851 -0.01866 1.86258 A30 2.09821 0.00162 0.00000 0.01726 0.01572 2.11393 A31 1.92760 -0.00082 0.00000 -0.02067 -0.01827 1.90934 A32 1.88840 -0.00109 0.00000 0.00241 0.00273 1.89114 A33 1.95716 0.00251 0.00000 0.03941 0.03502 1.99217 A34 1.84994 0.00062 0.00000 0.00684 0.00609 1.85602 A35 1.92397 -0.00056 0.00000 -0.02330 -0.02199 1.90198 A36 1.91331 -0.00078 0.00000 -0.00606 -0.00497 1.90833 A37 1.99502 -0.00161 0.00000 -0.02399 -0.02801 1.96702 A38 1.90434 0.00206 0.00000 0.04259 0.04277 1.94711 A39 1.87093 -0.00016 0.00000 -0.01562 -0.01343 1.85751 A40 1.93194 -0.00073 0.00000 -0.03003 -0.02718 1.90476 A41 1.88917 0.00105 0.00000 0.03132 0.03116 1.92033 A42 1.86715 -0.00057 0.00000 -0.00288 -0.00329 1.86386 A43 2.35166 0.00018 0.00000 -0.00175 -0.00116 2.35049 A44 1.90201 0.00049 0.00000 0.00513 0.00392 1.90593 A45 2.02948 -0.00066 0.00000 -0.00331 -0.00272 2.02676 A46 2.35390 0.00067 0.00000 0.00045 0.00075 2.35465 A47 1.89225 0.00209 0.00000 0.01963 0.01897 1.91122 A48 2.03703 -0.00276 0.00000 -0.02007 -0.01976 2.01727 A49 1.88409 0.00103 0.00000 0.00167 0.00134 1.88543 D1 -1.16001 -0.00062 0.00000 -0.00544 -0.00333 -1.16334 D2 -2.96548 0.00029 0.00000 0.00342 0.00570 -2.95978 D3 0.61159 -0.00033 0.00000 0.00071 0.00129 0.61288 D4 1.80071 -0.00025 0.00000 0.00679 0.00776 1.80846 D5 -0.00477 0.00065 0.00000 0.01565 0.01679 0.01202 D6 -2.71087 0.00003 0.00000 0.01293 0.01238 -2.69850 D7 -0.00563 0.00020 0.00000 0.03313 0.03322 0.02759 D8 2.95953 0.00033 0.00000 0.03557 0.03491 2.99444 D9 -2.96727 -0.00009 0.00000 0.02068 0.02189 -2.94538 D10 -0.00211 0.00003 0.00000 0.02312 0.02358 0.02147 D11 -2.94025 0.00006 0.00000 -0.14040 -0.14088 -3.08113 D12 1.10972 -0.00006 0.00000 -0.13836 -0.13921 0.97051 D13 -0.84101 0.00091 0.00000 -0.12957 -0.12943 -0.97044 D14 -0.78029 -0.00183 0.00000 -0.19851 -0.19822 -0.97851 D15 -3.01351 -0.00195 0.00000 -0.19647 -0.19655 3.07313 D16 1.31895 -0.00097 0.00000 -0.18768 -0.18677 1.13218 D17 1.22967 0.00102 0.00000 -0.11542 -0.11449 1.11518 D18 -1.00355 0.00090 0.00000 -0.11338 -0.11282 -1.11637 D19 -2.95428 0.00187 0.00000 -0.10459 -0.10304 -3.05731 D20 -0.60562 0.00010 0.00000 -0.10628 -0.10429 -0.70991 D21 -2.77905 0.00062 0.00000 -0.08263 -0.08086 -2.85991 D22 1.48799 0.00032 0.00000 -0.09259 -0.09150 1.39650 D23 1.17016 -0.00008 0.00000 -0.10978 -0.10959 1.06057 D24 -1.00328 0.00043 0.00000 -0.08614 -0.08616 -1.08944 D25 -3.01941 0.00013 0.00000 -0.09609 -0.09680 -3.11621 D26 2.93743 0.00050 0.00000 -0.07918 -0.07737 2.86005 D27 0.76399 0.00102 0.00000 -0.05554 -0.05395 0.71005 D28 -1.25215 0.00072 0.00000 -0.06549 -0.06458 -1.31673 D29 1.11878 0.00047 0.00000 0.02021 0.01924 1.13802 D30 -1.84566 0.00037 0.00000 0.01745 0.01724 -1.82842 D31 2.94111 -0.00006 0.00000 0.02031 0.01922 2.96034 D32 -0.02333 -0.00016 0.00000 0.01755 0.01723 -0.00610 D33 -0.59229 -0.00036 0.00000 0.04748 0.04717 -0.54512 D34 2.72645 -0.00046 0.00000 0.04472 0.04518 2.77162 D35 -0.89423 0.00093 0.00000 -0.13583 -0.13410 -1.02833 D36 -3.13821 0.00081 0.00000 -0.11101 -0.10968 3.03530 D37 1.04405 -0.00095 0.00000 -0.13262 -0.13205 0.91201 D38 -2.99712 -0.00067 0.00000 -0.16417 -0.16359 3.12247 D39 1.04208 -0.00080 0.00000 -0.13935 -0.13917 0.90291 D40 -1.05885 -0.00255 0.00000 -0.16095 -0.16153 -1.22038 D41 1.22759 -0.00082 0.00000 -0.14178 -0.14195 1.08564 D42 -1.01639 -0.00094 0.00000 -0.11696 -0.11752 -1.13392 D43 -3.11732 -0.00270 0.00000 -0.13856 -0.13989 3.02598 D44 2.70089 0.00013 0.00000 -0.16972 -0.17019 2.53069 D45 -1.56472 -0.00020 0.00000 -0.17137 -0.17126 -1.73597 D46 0.54755 -0.00033 0.00000 -0.15257 -0.15287 0.39468 D47 0.92729 0.00076 0.00000 -0.12079 -0.12011 0.80718 D48 2.94487 0.00043 0.00000 -0.12245 -0.12117 2.82370 D49 -1.22604 0.00030 0.00000 -0.10364 -0.10278 -1.32883 D50 -0.82839 0.00028 0.00000 -0.13048 -0.13102 -0.95940 D51 1.18919 -0.00005 0.00000 -0.13213 -0.13208 1.05712 D52 -2.98172 -0.00018 0.00000 -0.11333 -0.11369 -3.09541 D53 -0.11583 0.00065 0.00000 0.15114 0.15204 0.03622 D54 1.68217 0.00010 0.00000 0.12491 0.12396 1.80613 D55 -1.91665 -0.00028 0.00000 0.08456 0.08431 -1.83234 D56 -1.87995 0.00073 0.00000 0.12590 0.12752 -1.75243 D57 -0.08195 0.00018 0.00000 0.09967 0.09943 0.01748 D58 2.60241 -0.00020 0.00000 0.05932 0.05979 2.66219 D59 1.76820 0.00139 0.00000 0.12405 0.12500 1.89320 D60 -2.71699 0.00084 0.00000 0.09782 0.09692 -2.62007 D61 -0.03263 0.00046 0.00000 0.05747 0.05727 0.02464 D62 -1.16874 -0.00019 0.00000 -0.02334 -0.02586 -1.19461 D63 1.98321 -0.00023 0.00000 -0.03109 -0.03451 1.94870 D64 0.48476 0.00037 0.00000 -0.04058 -0.04013 0.44463 D65 -2.64647 0.00032 0.00000 -0.04832 -0.04877 -2.69524 D66 -3.12343 -0.00041 0.00000 -0.04609 -0.04506 3.11470 D67 0.02852 -0.00045 0.00000 -0.05384 -0.05370 -0.02518 D68 1.23035 0.00083 0.00000 -0.03151 -0.02808 1.20227 D69 -1.90985 0.00056 0.00000 -0.04395 -0.04029 -1.95014 D70 -3.11666 0.00004 0.00000 -0.02967 -0.03087 3.13566 D71 0.02633 -0.00023 0.00000 -0.04211 -0.04308 -0.01675 D72 -0.39747 -0.00063 0.00000 -0.07723 -0.07816 -0.47562 D73 2.74552 -0.00091 0.00000 -0.08967 -0.09037 2.65515 D74 0.03499 -0.00044 0.00000 0.17126 0.17228 0.20727 D75 2.19367 0.00051 0.00000 0.18601 0.18703 2.38069 D76 -2.04840 0.00004 0.00000 0.18418 0.18562 -1.86277 D77 -2.12039 -0.00075 0.00000 0.18700 0.18763 -1.93276 D78 0.03829 0.00021 0.00000 0.20175 0.20237 0.24067 D79 2.07942 -0.00026 0.00000 0.19992 0.20097 2.28039 D80 2.13284 -0.00071 0.00000 0.19578 0.19562 2.32846 D81 -1.99167 0.00024 0.00000 0.21053 0.21037 -1.78130 D82 0.04946 -0.00023 0.00000 0.20869 0.20896 0.25842 D83 -0.01202 0.00029 0.00000 0.02737 0.02676 0.01474 D84 3.13778 0.00025 0.00000 0.02124 0.01992 -3.12549 D85 -0.00814 -0.00007 0.00000 0.00763 0.00900 0.00086 D86 3.13456 -0.00029 0.00000 -0.00225 -0.00060 3.13397 Item Value Threshold Converged? Maximum Force 0.006121 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.436332 0.001800 NO RMS Displacement 0.106270 0.001200 NO Predicted change in Energy=-2.641238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018947 0.152432 -0.149944 2 6 0 0.277505 -0.090553 0.290151 3 6 0 -0.608268 2.486728 0.212748 4 6 0 -1.479382 1.470511 -0.173757 5 1 0 -1.611815 -0.646739 -0.619885 6 1 0 -2.444997 1.711976 -0.643991 7 6 0 1.279044 0.892611 -1.338125 8 1 0 2.231881 0.573509 -0.907631 9 6 0 0.809271 2.227273 -1.428415 10 1 0 1.348265 3.115656 -1.091511 11 1 0 -0.875802 3.543167 0.045786 12 1 0 0.707374 -1.095598 0.150265 13 6 0 0.436723 2.236636 1.232919 14 1 0 1.356598 2.830246 0.978336 15 1 0 0.069278 2.630299 2.220072 16 6 0 0.821572 0.764409 1.386329 17 1 0 1.937102 0.681803 1.458067 18 1 0 0.402452 0.354370 2.347916 19 6 0 0.671369 0.149673 -2.483481 20 6 0 -0.105775 2.281052 -2.603165 21 8 0 0.745264 -0.994535 -2.899260 22 8 0 -0.777978 3.150479 -3.131871 23 8 0 -0.162664 1.020221 -3.209574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390508 0.000000 3 C 2.397737 2.726346 0.000000 4 C 1.396389 2.395576 1.393170 0.000000 5 H 1.100459 2.169571 3.393965 2.167791 0.000000 6 H 2.170226 3.396137 2.169750 1.100835 2.501661 7 C 2.690799 2.149645 2.916910 3.049366 3.352989 8 H 3.364414 2.386471 3.603069 3.888015 4.042994 9 C 3.046611 2.934035 2.184068 2.717497 3.843869 10 H 3.907805 3.651752 2.434063 3.397699 4.810418 11 H 3.399395 3.820176 1.102503 2.169887 4.305826 12 H 2.151252 1.102030 3.816788 3.387006 2.484601 13 C 2.893992 2.515943 1.481655 2.497427 3.992898 14 H 3.753254 3.188903 2.136546 3.349474 4.843057 15 H 3.597365 3.342302 2.123448 3.077965 4.650850 16 C 2.474300 1.492841 2.527472 2.868246 3.455084 17 H 3.406487 2.171364 3.359684 3.867463 4.321772 18 H 2.881052 2.109020 3.182365 3.338548 3.723887 19 C 2.881418 2.811738 3.790639 3.421282 3.052899 20 C 3.373900 3.760677 2.867781 2.906165 3.843633 21 O 3.462183 3.347884 4.861670 4.295797 3.297323 22 O 4.235356 4.829966 3.414066 3.473428 4.628631 23 O 3.293572 3.698059 3.749866 3.339565 3.403716 6 7 8 9 10 6 H 0.000000 7 C 3.875779 0.000000 8 H 4.820664 1.093184 0.000000 9 C 3.386904 1.417802 2.242760 0.000000 10 H 4.069327 2.237753 2.697611 1.092356 0.000000 11 H 2.508271 3.685650 4.402904 2.596983 2.534301 12 H 4.295434 2.548546 2.495833 3.680229 4.437049 13 C 3.478846 3.020956 3.251236 2.687300 2.646990 14 H 4.281891 3.020999 3.068526 2.540786 2.089448 15 H 3.920172 4.140514 4.323166 3.744526 3.583009 16 C 3.961130 2.765567 2.699568 3.172208 3.456220 17 H 4.968168 2.880307 2.386451 3.462984 3.573614 18 H 4.347709 3.826880 3.740778 4.234849 4.510977 19 C 3.941605 1.494345 2.257906 2.334224 3.345568 20 C 3.103896 2.333628 3.354874 1.490046 2.257408 21 O 4.752810 2.506667 2.938601 3.542249 4.530478 22 O 3.322317 3.542151 4.543927 2.504682 2.947065 23 O 3.502825 2.365825 3.351469 2.360965 3.340650 11 12 13 14 15 11 H 0.000000 12 H 4.902601 0.000000 13 C 2.199779 3.514139 0.000000 14 H 2.522204 4.064411 1.123991 0.000000 15 H 2.540476 4.309706 1.124481 1.799744 0.000000 16 C 3.521310 2.236184 1.529410 2.172646 2.177755 17 H 4.253747 2.526208 2.172403 2.276605 2.804648 18 H 4.135475 2.650482 2.187994 2.985984 2.303736 19 C 4.506299 2.913522 4.268735 4.431612 5.351582 20 C 3.033614 4.432195 3.874508 3.907338 4.839032 21 O 5.647290 3.051435 5.254575 5.480732 6.309036 22 O 3.203323 5.568470 4.621904 4.642495 5.443503 23 O 4.179855 4.064748 4.644854 4.808631 5.668086 16 17 18 19 20 16 C 0.000000 17 H 1.120882 0.000000 18 H 1.126252 1.803938 0.000000 19 C 3.921210 4.173852 4.843203 0.000000 20 C 4.367635 4.819185 5.337003 2.271796 0.000000 21 O 4.633139 4.818390 5.428621 1.219649 3.397265 22 O 5.354066 5.876525 6.264161 3.394975 1.219545 23 O 4.707067 5.129368 5.625692 1.407365 1.400237 21 22 23 21 O 0.000000 22 O 4.422161 0.000000 23 O 2.231562 2.218704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837201 -0.668188 1.431985 2 6 0 1.297329 -1.346887 0.308970 3 6 0 1.321629 1.379217 0.281939 4 6 0 0.865193 0.727907 1.425785 5 1 0 0.314808 -1.205101 2.238112 6 1 0 0.383150 1.295626 2.236443 7 6 0 -0.256400 -0.695978 -1.026401 8 1 0 0.181917 -1.331066 -1.800734 9 6 0 -0.294226 0.721308 -1.031957 10 1 0 0.098263 1.365161 -1.822304 11 1 0 1.198937 2.469689 0.175498 12 1 0 1.120138 -2.431938 0.233229 13 6 0 2.354370 0.756529 -0.578878 14 1 0 2.151591 1.017227 -1.653249 15 1 0 3.349804 1.213710 -0.324807 16 6 0 2.446502 -0.764222 -0.445003 17 1 0 2.541996 -1.217787 -1.465561 18 1 0 3.376551 -1.045641 0.124432 19 6 0 -1.450891 -1.150061 -0.251761 20 6 0 -1.487499 1.121372 -0.234281 21 8 0 -1.919129 -2.236910 0.043292 22 8 0 -1.990475 2.184445 0.088490 23 8 0 -2.154947 -0.024518 0.215287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616979 0.8566872 0.6507408 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 468.6933491351 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) = -0.500218634447E-01 A.U. after 15 cycles Convg = 0.6612D-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 -0.004985099 0.000316331 -0.002630244 2 6 0.001840646 0.000361380 0.001824986 3 6 -0.002987677 -0.001990934 -0.005037131 4 6 -0.000208031 0.003244345 -0.000276024 5 1 -0.000366730 -0.000397080 -0.000175624 6 1 -0.000180490 -0.000075825 0.000242238 7 6 -0.003459716 0.007014809 -0.004171666 8 1 -0.000373877 0.000477560 -0.000192744 9 6 0.001163117 -0.010749208 -0.000605135 10 1 -0.001570035 0.000485651 -0.000427077 11 1 -0.000221408 -0.000416392 -0.001018899 12 1 0.002424522 0.000785600 0.001659147 13 6 0.006602654 -0.004035202 0.006770604 14 1 0.000372302 0.000915046 0.002182754 15 1 -0.000523085 -0.000877085 0.000685142 16 6 -0.000986551 0.002508790 -0.003176080 17 1 -0.000125863 -0.001369103 -0.001301260 18 1 0.000423610 0.001747962 0.000473358 19 6 0.001612487 0.000603715 0.004421665 20 6 0.002328080 0.005430255 0.003903671 21 8 0.000632339 -0.002018981 -0.000495861 22 8 -0.002011083 0.004759745 -0.000706167 23 8 0.000599888 -0.006721379 -0.001949655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749208 RMS 0.002921627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008013462 RMS 0.001527677 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 11 12 18 20 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 --- -0.09503 -0.00046 0.00321 0.00572 0.00914 Eigenvalues --- 0.00928 0.01196 0.01480 0.01760 0.01927 Eigenvalues --- 0.02226 0.02442 0.02690 0.02791 0.03074 Eigenvalues --- 0.03237 0.03433 0.03488 0.03624 0.03769 Eigenvalues --- 0.03901 0.03943 0.04159 0.04402 0.05424 Eigenvalues --- 0.06076 0.06244 0.06521 0.06817 0.07297 Eigenvalues --- 0.07846 0.09359 0.09711 0.10091 0.10277 Eigenvalues --- 0.11535 0.13489 0.15253 0.15962 0.20149 Eigenvalues --- 0.20570 0.27765 0.29705 0.31241 0.31454 Eigenvalues --- 0.33669 0.35996 0.39109 0.39294 0.39874 Eigenvalues --- 0.39889 0.40137 0.40389 0.40610 0.40747 Eigenvalues --- 0.42797 0.44540 0.44861 0.48111 0.49752 Eigenvalues --- 0.68605 0.94584 0.96005 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 0.61972 0.60920 -0.14414 -0.12836 -0.11327 D34 D6 D73 D3 D33 1 0.11274 -0.11259 0.11253 -0.09827 0.09668 RFO step: Lambda0=1.533633325D-05 Lambda=-2.12842118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06883717 RMS(Int)= 0.01189791 Iteration 2 RMS(Cart)= 0.01037146 RMS(Int)= 0.00112012 Iteration 3 RMS(Cart)= 0.00014877 RMS(Int)= 0.00110993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62768 0.00504 0.00000 -0.00032 -0.00019 2.62749 R2 2.63879 -0.00009 0.00000 -0.00036 0.00029 2.63908 R3 2.07957 0.00056 0.00000 0.00026 0.00026 2.07983 R4 4.06224 0.00014 0.00000 0.06367 0.06340 4.12564 R5 2.08254 0.00002 0.00000 -0.00045 -0.00045 2.08208 R6 2.82106 -0.00165 0.00000 -0.00578 -0.00568 2.81538 R7 2.63271 -0.00133 0.00000 -0.00265 -0.00218 2.63053 R8 4.12729 -0.00012 0.00000 -0.08257 -0.08262 4.04467 R9 2.08343 -0.00019 0.00000 0.00069 0.00069 2.08412 R10 2.79992 0.00801 0.00000 0.01064 0.01044 2.81036 R11 2.08028 0.00004 0.00000 -0.00036 -0.00036 2.07992 R12 2.06582 -0.00054 0.00000 -0.00198 -0.00198 2.06383 R13 2.67926 -0.00597 0.00000 -0.00796 -0.00896 2.67029 R14 2.82390 -0.00309 0.00000 -0.01006 -0.01002 2.81388 R15 2.06425 -0.00051 0.00000 0.00250 0.00250 2.06676 R16 2.81578 -0.00182 0.00000 0.00467 0.00435 2.82013 R17 2.12403 0.00029 0.00000 -0.00330 -0.00330 2.12073 R18 2.12496 0.00047 0.00000 0.00325 0.00325 2.12821 R19 2.89017 -0.00525 0.00000 -0.00154 -0.00166 2.88851 R20 2.11816 -0.00011 0.00000 0.00309 0.00309 2.12125 R21 2.12831 -0.00039 0.00000 -0.00034 -0.00034 2.12797 R22 2.30480 0.00210 0.00000 0.00155 0.00155 2.30635 R23 2.65953 0.00056 0.00000 0.00453 0.00503 2.66457 R24 2.30461 0.00481 0.00000 0.00232 0.00232 2.30693 R25 2.64606 0.00710 0.00000 -0.00202 -0.00174 2.64433 A1 2.06891 -0.00186 0.00000 -0.00059 -0.00213 2.06678 A2 2.10663 0.00095 0.00000 -0.00099 -0.00019 2.10644 A3 2.09505 0.00094 0.00000 0.00077 0.00151 2.09656 A4 1.68579 -0.00091 0.00000 0.01102 0.01225 1.69803 A5 2.07473 0.00111 0.00000 0.01689 0.01725 2.09198 A6 2.06249 0.00125 0.00000 0.03069 0.02859 2.09109 A7 1.71048 0.00034 0.00000 -0.00882 -0.00999 1.70048 A8 1.69558 0.00047 0.00000 -0.05519 -0.05595 1.63963 A9 2.06389 -0.00231 0.00000 -0.02489 -0.02475 2.03914 A10 1.68173 -0.00053 0.00000 0.02575 0.02712 1.70885 A11 2.10042 -0.00137 0.00000 -0.00283 -0.00257 2.09785 A12 2.10470 0.00145 0.00000 -0.01438 -0.01770 2.08699 A13 1.72899 0.00025 0.00000 -0.02293 -0.02317 1.70582 A14 1.61038 0.00035 0.00000 0.04589 0.04523 1.65561 A15 2.02323 -0.00006 0.00000 -0.00009 0.00153 2.02476 A16 2.06874 -0.00031 0.00000 -0.00555 -0.00676 2.06198 A17 2.09851 0.00009 0.00000 0.00326 0.00395 2.10246 A18 2.10247 0.00025 0.00000 0.00336 0.00389 2.10637 A19 1.54510 0.00039 0.00000 -0.00946 -0.00908 1.53601 A20 1.90118 0.00001 0.00000 -0.02465 -0.02525 1.87593 A21 1.73526 -0.00136 0.00000 -0.00607 -0.00553 1.72973 A22 2.20020 -0.00097 0.00000 0.01508 0.01433 2.21453 A23 2.10732 -0.00105 0.00000 -0.00239 -0.00245 2.10487 A24 1.85924 0.00232 0.00000 0.00743 0.00732 1.86656 A25 1.85358 0.00066 0.00000 0.02432 0.02363 1.87720 A26 1.56268 -0.00026 0.00000 0.00647 0.00626 1.56894 A27 1.76151 -0.00091 0.00000 -0.02617 -0.02554 1.73596 A28 2.19254 -0.00051 0.00000 0.00737 0.00678 2.19932 A29 1.86258 0.00204 0.00000 -0.00308 -0.00286 1.85972 A30 2.11393 -0.00139 0.00000 -0.00794 -0.00760 2.10632 A31 1.90934 0.00106 0.00000 0.00941 0.01168 1.92102 A32 1.89114 0.00130 0.00000 -0.02336 -0.02165 1.86949 A33 1.99217 -0.00232 0.00000 0.00314 -0.00388 1.98829 A34 1.85602 -0.00071 0.00000 0.00691 0.00600 1.86203 A35 1.90198 0.00029 0.00000 0.01265 0.01474 1.91673 A36 1.90833 0.00049 0.00000 -0.00861 -0.00693 1.90141 A37 1.96702 0.00206 0.00000 0.01257 0.00603 1.97304 A38 1.94711 -0.00159 0.00000 -0.02154 -0.01971 1.92740 A39 1.85751 0.00027 0.00000 0.01544 0.01761 1.87511 A40 1.90476 0.00005 0.00000 0.00673 0.00926 1.91402 A41 1.92033 -0.00132 0.00000 -0.00897 -0.00775 1.91258 A42 1.86386 0.00043 0.00000 -0.00521 -0.00613 1.85773 A43 2.35049 -0.00032 0.00000 0.00359 0.00385 2.35434 A44 1.90593 -0.00050 0.00000 -0.00280 -0.00340 1.90253 A45 2.02676 0.00082 0.00000 -0.00081 -0.00055 2.02622 A46 2.35465 -0.00099 0.00000 -0.00610 -0.00560 2.34905 A47 1.91122 -0.00268 0.00000 -0.00060 -0.00177 1.90945 A48 2.01727 0.00367 0.00000 0.00653 0.00703 2.02430 A49 1.88543 -0.00116 0.00000 -0.00060 -0.00111 1.88432 D1 -1.16334 -0.00051 0.00000 0.04318 0.04335 -1.11999 D2 -2.95978 -0.00063 0.00000 0.04282 0.04330 -2.91648 D3 0.61288 -0.00019 0.00000 -0.00735 -0.00826 0.60462 D4 1.80846 -0.00019 0.00000 0.03784 0.03816 1.84663 D5 0.01202 -0.00032 0.00000 0.03747 0.03811 0.05014 D6 -2.69850 0.00013 0.00000 -0.01270 -0.01345 -2.71195 D7 0.02759 -0.00001 0.00000 -0.04066 -0.04046 -0.01287 D8 2.99444 0.00025 0.00000 -0.03345 -0.03301 2.96143 D9 -2.94538 -0.00032 0.00000 -0.03517 -0.03513 -2.98051 D10 0.02147 -0.00007 0.00000 -0.02797 -0.02768 -0.00620 D11 -3.08113 -0.00020 0.00000 0.02795 0.02759 -3.05354 D12 0.97051 0.00068 0.00000 0.02130 0.02129 0.99180 D13 -0.97044 -0.00129 0.00000 0.02341 0.02320 -0.94724 D14 -0.97851 0.00082 0.00000 0.04603 0.04602 -0.93249 D15 3.07313 0.00170 0.00000 0.03939 0.03972 3.11284 D16 1.13218 -0.00028 0.00000 0.04149 0.04163 1.17381 D17 1.11518 -0.00139 0.00000 0.00534 0.00710 1.12228 D18 -1.11637 -0.00051 0.00000 -0.00130 0.00080 -1.11557 D19 -3.05731 -0.00248 0.00000 0.00080 0.00271 -3.05460 D20 -0.70991 -0.00003 0.00000 0.14471 0.14551 -0.56440 D21 -2.85991 -0.00043 0.00000 0.14282 0.14384 -2.71608 D22 1.39650 -0.00027 0.00000 0.15128 0.15138 1.54787 D23 1.06057 -0.00052 0.00000 0.13318 0.13301 1.19358 D24 -1.08944 -0.00092 0.00000 0.13129 0.13134 -0.95810 D25 -3.11621 -0.00075 0.00000 0.13974 0.13888 -2.97733 D26 2.86005 -0.00044 0.00000 0.08454 0.08546 2.94552 D27 0.71005 -0.00084 0.00000 0.08265 0.08379 0.79383 D28 -1.31673 -0.00067 0.00000 0.09110 0.09133 -1.22540 D29 1.13802 0.00038 0.00000 0.02411 0.02404 1.16205 D30 -1.82842 0.00014 0.00000 0.01690 0.01656 -1.81186 D31 2.96034 -0.00003 0.00000 0.01240 0.01293 2.97326 D32 -0.00610 -0.00026 0.00000 0.00519 0.00545 -0.00065 D33 -0.54512 0.00003 0.00000 -0.04290 -0.04174 -0.58687 D34 2.77162 -0.00021 0.00000 -0.05011 -0.04922 2.72241 D35 -1.02833 -0.00213 0.00000 0.02760 0.02744 -1.00089 D36 3.03530 -0.00163 0.00000 0.01234 0.01244 3.04773 D37 0.91201 -0.00005 0.00000 0.02191 0.02156 0.93357 D38 3.12247 -0.00063 0.00000 0.02920 0.02882 -3.13189 D39 0.90291 -0.00013 0.00000 0.01394 0.01382 0.91673 D40 -1.22038 0.00146 0.00000 0.02351 0.02294 -1.19743 D41 1.08564 -0.00066 0.00000 0.02303 0.02169 1.10733 D42 -1.13392 -0.00017 0.00000 0.00778 0.00669 -1.12723 D43 3.02598 0.00142 0.00000 0.01734 0.01581 3.04179 D44 2.53069 0.00041 0.00000 0.20498 0.20439 2.73508 D45 -1.73597 0.00084 0.00000 0.20541 0.20573 -1.53024 D46 0.39468 0.00087 0.00000 0.17923 0.17891 0.57360 D47 0.80718 0.00063 0.00000 0.14903 0.14854 0.95572 D48 2.82370 0.00106 0.00000 0.14947 0.14988 2.97359 D49 -1.32883 0.00108 0.00000 0.12328 0.12307 -1.20576 D50 -0.95940 0.00018 0.00000 0.15162 0.15133 -0.80808 D51 1.05712 0.00062 0.00000 0.15206 0.15267 1.20979 D52 -3.09541 0.00064 0.00000 0.12588 0.12585 -2.96956 D53 0.03622 0.00010 0.00000 -0.03508 -0.03508 0.00114 D54 1.80613 0.00006 0.00000 -0.00418 -0.00463 1.80149 D55 -1.83234 0.00004 0.00000 -0.01445 -0.01481 -1.84715 D56 -1.75243 0.00007 0.00000 -0.00989 -0.00916 -1.76159 D57 0.01748 0.00002 0.00000 0.02102 0.02128 0.03876 D58 2.66219 0.00000 0.00000 0.01075 0.01111 2.67330 D59 1.89320 -0.00040 0.00000 -0.04878 -0.04847 1.84474 D60 -2.62007 -0.00045 0.00000 -0.01787 -0.01802 -2.63809 D61 0.02464 -0.00046 0.00000 -0.02814 -0.02820 -0.00355 D62 -1.19461 0.00017 0.00000 -0.05084 -0.05129 -1.24590 D63 1.94870 0.00057 0.00000 -0.03640 -0.03677 1.91194 D64 0.44463 -0.00041 0.00000 -0.06621 -0.06583 0.37880 D65 -2.69524 -0.00001 0.00000 -0.05176 -0.05131 -2.74655 D66 3.11470 -0.00002 0.00000 -0.02393 -0.02388 3.09081 D67 -0.02518 0.00038 0.00000 -0.00948 -0.00936 -0.03454 D68 1.20227 -0.00076 0.00000 0.06397 0.06427 1.26654 D69 -1.95014 -0.00054 0.00000 0.04246 0.04283 -1.90731 D70 3.13566 0.00025 0.00000 0.07922 0.07914 -3.06838 D71 -0.01675 0.00048 0.00000 0.05771 0.05770 0.04095 D72 -0.47562 0.00048 0.00000 0.07473 0.07450 -0.40113 D73 2.65515 0.00071 0.00000 0.05321 0.05306 2.70821 D74 0.20727 -0.00043 0.00000 -0.21777 -0.21742 -0.01015 D75 2.38069 -0.00099 0.00000 -0.23174 -0.23178 2.14891 D76 -1.86277 -0.00120 0.00000 -0.23925 -0.23827 -2.10105 D77 -1.93276 -0.00041 0.00000 -0.24167 -0.24119 -2.17395 D78 0.24067 -0.00097 0.00000 -0.25564 -0.25555 -0.01489 D79 2.28039 -0.00118 0.00000 -0.26315 -0.26205 2.01834 D80 2.32846 0.00002 0.00000 -0.25221 -0.25274 2.07572 D81 -1.78130 -0.00055 0.00000 -0.26618 -0.26711 -2.04841 D82 0.25842 -0.00076 0.00000 -0.27370 -0.27360 -0.01518 D83 0.01474 -0.00013 0.00000 0.04559 0.04554 0.06028 D84 -3.12549 0.00019 0.00000 0.05702 0.05699 -3.06850 D85 0.00086 -0.00023 0.00000 -0.06363 -0.06356 -0.06270 D86 3.13397 -0.00007 0.00000 -0.08060 -0.08063 3.05334 Item Value Threshold Converged? Maximum Force 0.008013 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.392645 0.001800 NO RMS Displacement 0.075079 0.001200 NO Predicted change in Energy=-1.809303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045775 0.151415 -0.117186 2 6 0 0.252698 -0.094251 0.315078 3 6 0 -0.588706 2.482496 0.163933 4 6 0 -1.478044 1.476572 -0.203357 5 1 0 -1.660105 -0.658522 -0.538985 6 1 0 -2.430592 1.721780 -0.697267 7 6 0 1.285768 0.870110 -1.348990 8 1 0 2.225868 0.515113 -0.921268 9 6 0 0.833929 2.207527 -1.411375 10 1 0 1.382836 3.088447 -1.066672 11 1 0 -0.831896 3.539018 -0.038389 12 1 0 0.691046 -1.097649 0.192655 13 6 0 0.386787 2.235969 1.259079 14 1 0 1.266172 2.925191 1.153807 15 1 0 -0.123763 2.508420 2.225225 16 6 0 0.870134 0.788378 1.344321 17 1 0 1.989492 0.758610 1.265582 18 1 0 0.610231 0.362519 2.353844 19 6 0 0.644140 0.142095 -2.478396 20 6 0 -0.081854 2.292568 -2.586627 21 8 0 0.708899 -0.994526 -2.918217 22 8 0 -0.689571 3.197734 -3.135846 23 8 0 -0.209629 1.026612 -3.168967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390409 0.000000 3 C 2.392045 2.714853 0.000000 4 C 1.396540 2.394102 1.392015 0.000000 5 H 1.100597 2.169479 3.392342 2.168968 0.000000 6 H 2.172615 3.394533 2.170921 1.100646 2.506899 7 C 2.733123 2.183196 2.898685 3.052692 3.416283 8 H 3.388580 2.406922 3.601400 3.893426 4.077296 9 C 3.071777 2.935413 2.140349 2.709026 3.898142 10 H 3.927574 3.649111 2.401779 3.395304 4.855690 11 H 3.395263 3.808140 1.102867 2.167581 4.307653 12 H 2.161645 1.101791 3.802108 3.389453 2.501207 13 C 2.879532 2.517745 1.487180 2.488573 3.975032 14 H 3.828102 3.293574 2.148581 3.386903 4.926626 15 H 3.448546 3.250274 2.113236 2.965940 4.475570 16 C 2.492475 1.489833 2.528154 2.895317 3.470226 17 H 3.390219 2.155756 3.291279 3.833674 4.310949 18 H 2.982099 2.119679 3.275280 3.484435 3.816466 19 C 2.903655 2.830650 3.738888 3.385305 3.116383 20 C 3.407613 3.772098 2.803312 2.880134 3.923347 21 O 3.498262 3.387153 4.824221 4.273114 3.374288 22 O 4.303400 4.861471 3.377911 3.490498 4.749351 23 O 3.283059 3.688990 3.656709 3.256713 3.443888 6 7 8 9 10 6 H 0.000000 7 C 3.867999 0.000000 8 H 4.815480 1.092134 0.000000 9 C 3.376833 1.413059 2.245433 0.000000 10 H 4.067736 2.238336 2.711807 1.093681 0.000000 11 H 2.508447 3.650377 4.390149 2.536322 2.483026 12 H 4.299507 2.569521 2.489478 3.676617 4.425819 13 C 3.468328 3.078272 3.331287 2.707779 2.669822 14 H 4.305896 3.238477 3.321962 2.698524 2.229527 15 H 3.805420 4.176823 4.403914 3.772608 3.666450 16 C 3.991756 2.726418 2.654351 3.099864 3.371360 17 H 4.931290 2.709916 2.213024 3.255885 3.351952 18 H 4.517020 3.798023 3.655123 4.198925 4.441569 19 C 3.888675 1.489044 2.250701 2.332502 3.349571 20 C 3.067907 2.329276 3.355347 1.492350 2.255882 21 O 4.708220 2.504420 2.927117 3.541095 4.533550 22 O 3.340099 3.537323 4.538788 2.505067 2.930579 23 O 3.394884 2.360725 3.353421 2.360658 3.347649 11 12 13 14 15 11 H 0.000000 12 H 4.885838 0.000000 13 C 2.206026 3.513238 0.000000 14 H 2.489981 4.175862 1.122243 0.000000 15 H 2.586027 4.218885 1.126201 1.803762 0.000000 16 C 3.517786 2.217093 1.528532 2.181539 2.173101 17 H 4.170281 2.506558 2.179747 2.286867 2.906647 18 H 4.229971 2.609475 2.181342 2.904761 2.271603 19 C 4.435245 2.945110 4.291765 4.617948 5.321016 20 C 2.934232 4.451444 3.874569 4.025945 4.816874 21 O 5.587529 3.112632 5.290524 5.679446 6.278451 22 O 3.119450 5.606722 4.625894 4.722322 5.434737 23 O 4.062009 4.077279 4.628806 4.946612 5.594679 16 17 18 19 20 16 C 0.000000 17 H 1.122519 0.000000 18 H 1.126074 1.800990 0.000000 19 C 3.883544 4.025846 4.837383 0.000000 20 C 4.315232 4.634978 5.349049 2.272293 0.000000 21 O 4.623199 4.713553 5.444808 1.220468 3.397091 22 O 5.320674 5.700813 6.313844 3.398228 1.220773 23 O 4.646764 4.957135 5.622689 1.410029 1.399318 21 22 23 21 O 0.000000 22 O 4.424717 0.000000 23 O 2.234182 2.223783 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874086 -0.694130 1.442467 2 6 0 1.326411 -1.347918 0.301765 3 6 0 1.267436 1.366279 0.292741 4 6 0 0.835337 0.701862 1.437095 5 1 0 0.402714 -1.256634 2.262655 6 1 0 0.329762 1.249155 2.247210 7 6 0 -0.268674 -0.699101 -1.040280 8 1 0 0.165712 -1.344481 -1.806799 9 6 0 -0.283605 0.713842 -1.030018 10 1 0 0.112282 1.366793 -1.813004 11 1 0 1.105534 2.452086 0.187248 12 1 0 1.170990 -2.433310 0.193543 13 6 0 2.373997 0.790200 -0.516803 14 1 0 2.320082 1.173097 -1.570327 15 1 0 3.338508 1.175728 -0.081583 16 6 0 2.407716 -0.737951 -0.521839 17 1 0 2.354760 -1.113492 -1.578349 18 1 0 3.391168 -1.095138 -0.105567 19 6 0 -1.443864 -1.151342 -0.245512 20 6 0 -1.475770 1.120673 -0.229805 21 8 0 -1.931100 -2.235654 0.030918 22 8 0 -1.999519 2.188511 0.045319 23 8 0 -2.115623 -0.021394 0.264526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572729 0.8604040 0.6541582 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 468.9390089690 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) = -0.510281688722E-01 A.U. after 15 cycles Convg = 0.6889D-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 -0.002007003 -0.000446246 -0.002535327 2 6 0.002669798 0.000333245 0.000187635 3 6 0.000612022 0.002306590 -0.000889501 4 6 -0.001978889 -0.000608277 -0.000313808 5 1 -0.000056697 -0.000226770 -0.000287002 6 1 -0.000176380 -0.000270221 0.000121700 7 6 -0.003207718 0.002473920 -0.000553209 8 1 0.000239517 0.000876977 -0.000416531 9 6 0.000845711 -0.005709033 -0.001211888 10 1 -0.000507507 -0.000424257 -0.000108616 11 1 -0.000402503 -0.000150888 -0.000264787 12 1 0.000294933 -0.000257194 0.000909433 13 6 0.002637433 -0.002838609 0.004334688 14 1 0.000115337 -0.000117390 0.000389195 15 1 0.000627953 -0.000099007 0.000444041 16 6 -0.000836194 0.003206039 -0.001137863 17 1 -0.000276262 -0.000359638 -0.000001762 18 1 -0.000219383 0.000952301 -0.000132346 19 6 0.000729937 -0.000815766 0.001533518 20 6 0.001516595 0.006549686 0.002072779 21 8 -0.000304198 -0.000205441 0.000469732 22 8 -0.001420770 0.001984028 0.000880991 23 8 0.001104268 -0.006154048 -0.003491071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549686 RMS 0.001875384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006836088 RMS 0.000963771 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 13 16 17 21 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 --- -0.09476 0.00063 0.00421 0.00525 0.00909 Eigenvalues --- 0.00981 0.01226 0.01486 0.01747 0.01929 Eigenvalues --- 0.02259 0.02442 0.02754 0.02784 0.03060 Eigenvalues --- 0.03229 0.03396 0.03510 0.03625 0.03748 Eigenvalues --- 0.03899 0.03965 0.04140 0.04381 0.05407 Eigenvalues --- 0.06003 0.06249 0.06516 0.06801 0.07284 Eigenvalues --- 0.07853 0.09343 0.09734 0.10090 0.10290 Eigenvalues --- 0.11502 0.13445 0.15233 0.15662 0.20122 Eigenvalues --- 0.20855 0.27689 0.29665 0.31307 0.31515 Eigenvalues --- 0.33600 0.35972 0.39053 0.39287 0.39881 Eigenvalues --- 0.39918 0.40136 0.40387 0.40610 0.40744 Eigenvalues --- 0.42792 0.44542 0.44808 0.48086 0.49386 Eigenvalues --- 0.68442 0.94596 0.96017 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.61848 0.61058 -0.14443 -0.12881 -0.11447 D73 R7 D34 D3 D46 1 0.11333 -0.11293 0.11143 -0.10001 -0.09557 RFO step: Lambda0=1.501075912D-06 Lambda=-9.03241720D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669778 RMS(Int)= 0.00022667 Iteration 2 RMS(Cart)= 0.00028349 RMS(Int)= 0.00007228 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62749 0.00240 0.00000 0.00526 0.00521 2.63271 R2 2.63908 0.00012 0.00000 0.00162 0.00160 2.64068 R3 2.07983 0.00031 0.00000 0.00019 0.00019 2.08002 R4 4.12564 -0.00045 0.00000 -0.03535 -0.03538 4.09026 R5 2.08208 0.00025 0.00000 0.00095 0.00095 2.08303 R6 2.81538 0.00049 0.00000 0.00087 0.00092 2.81629 R7 2.63053 0.00248 0.00000 0.00412 0.00415 2.63468 R8 4.04467 0.00076 0.00000 0.03564 0.03569 4.08036 R9 2.08412 -0.00001 0.00000 -0.00083 -0.00083 2.08329 R10 2.81036 0.00385 0.00000 0.00722 0.00717 2.81753 R11 2.07992 0.00004 0.00000 -0.00003 -0.00003 2.07989 R12 2.06383 -0.00024 0.00000 0.00125 0.00125 2.06509 R13 2.67029 -0.00288 0.00000 -0.00894 -0.00889 2.66140 R14 2.81388 -0.00077 0.00000 -0.00059 -0.00056 2.81332 R15 2.06676 -0.00063 0.00000 -0.00120 -0.00120 2.06556 R16 2.82013 -0.00075 0.00000 -0.00516 -0.00517 2.81497 R17 2.12073 -0.00002 0.00000 0.00028 0.00028 2.12102 R18 2.12821 0.00007 0.00000 0.00006 0.00006 2.12827 R19 2.88851 -0.00378 0.00000 -0.01211 -0.01211 2.87640 R20 2.12125 -0.00027 0.00000 -0.00016 -0.00016 2.12109 R21 2.12797 -0.00043 0.00000 0.00004 0.00004 2.12801 R22 2.30635 0.00001 0.00000 0.00039 0.00039 2.30674 R23 2.66457 0.00046 0.00000 -0.00226 -0.00228 2.66229 R24 2.30693 0.00178 0.00000 -0.00028 -0.00028 2.30665 R25 2.64433 0.00684 0.00000 0.01968 0.01964 2.66397 A1 2.06678 -0.00092 0.00000 -0.00396 -0.00402 2.06276 A2 2.10644 0.00039 0.00000 0.00095 0.00096 2.10740 A3 2.09656 0.00059 0.00000 0.00383 0.00386 2.10042 A4 1.69803 -0.00055 0.00000 -0.00586 -0.00594 1.69209 A5 2.09198 0.00004 0.00000 0.00259 0.00255 2.09453 A6 2.09109 0.00053 0.00000 -0.00197 -0.00197 2.08911 A7 1.70048 0.00022 0.00000 0.00875 0.00887 1.70935 A8 1.63963 0.00045 0.00000 0.01776 0.01778 1.65741 A9 2.03914 -0.00060 0.00000 -0.00817 -0.00835 2.03079 A10 1.70885 -0.00092 0.00000 -0.02121 -0.02114 1.68771 A11 2.09785 -0.00044 0.00000 -0.00196 -0.00203 2.09581 A12 2.08699 0.00058 0.00000 0.00401 0.00397 2.09096 A13 1.70582 0.00036 0.00000 0.00404 0.00402 1.70985 A14 1.65561 0.00052 0.00000 0.00508 0.00501 1.66061 A15 2.02476 -0.00010 0.00000 0.00321 0.00322 2.02798 A16 2.06198 -0.00050 0.00000 0.00113 0.00114 2.06312 A17 2.10246 -0.00005 0.00000 -0.00238 -0.00240 2.10006 A18 2.10637 0.00054 0.00000 0.00075 0.00075 2.10712 A19 1.53601 0.00026 0.00000 0.01131 0.01134 1.54735 A20 1.87593 0.00021 0.00000 0.00226 0.00213 1.87806 A21 1.72973 -0.00070 0.00000 0.00658 0.00674 1.73647 A22 2.21453 -0.00103 0.00000 -0.01240 -0.01235 2.20218 A23 2.10487 -0.00041 0.00000 0.00072 0.00058 2.10545 A24 1.86656 0.00145 0.00000 0.00211 0.00196 1.86852 A25 1.87720 0.00029 0.00000 0.00007 0.00000 1.87720 A26 1.56894 -0.00030 0.00000 -0.02307 -0.02301 1.54593 A27 1.73596 -0.00035 0.00000 0.01234 0.01224 1.74821 A28 2.19932 -0.00051 0.00000 0.00326 0.00316 2.20247 A29 1.85972 0.00138 0.00000 0.00729 0.00720 1.86693 A30 2.10632 -0.00075 0.00000 -0.00390 -0.00381 2.10251 A31 1.92102 0.00055 0.00000 0.00119 0.00121 1.92223 A32 1.86949 0.00087 0.00000 0.00514 0.00519 1.87468 A33 1.98829 -0.00119 0.00000 -0.00594 -0.00604 1.98225 A34 1.86203 -0.00037 0.00000 -0.00467 -0.00468 1.85734 A35 1.91673 -0.00003 0.00000 0.00248 0.00249 1.91922 A36 1.90141 0.00023 0.00000 0.00187 0.00193 1.90333 A37 1.97304 0.00165 0.00000 0.00919 0.00918 1.98222 A38 1.92740 -0.00080 0.00000 -0.00556 -0.00557 1.92183 A39 1.87511 0.00004 0.00000 0.00023 0.00023 1.87534 A40 1.91402 -0.00029 0.00000 0.00435 0.00430 1.91832 A41 1.91258 -0.00100 0.00000 -0.00931 -0.00924 1.90333 A42 1.85773 0.00032 0.00000 0.00037 0.00037 1.85810 A43 2.35434 -0.00019 0.00000 -0.00250 -0.00242 2.35192 A44 1.90253 -0.00004 0.00000 0.00009 -0.00008 1.90244 A45 2.02622 0.00023 0.00000 0.00244 0.00253 2.02875 A46 2.34905 -0.00068 0.00000 0.00248 0.00256 2.35161 A47 1.90945 -0.00176 0.00000 -0.00691 -0.00718 1.90226 A48 2.02430 0.00245 0.00000 0.00485 0.00493 2.02923 A49 1.88432 -0.00100 0.00000 0.00044 0.00008 1.88440 D1 -1.11999 -0.00083 0.00000 -0.02545 -0.02544 -1.14543 D2 -2.91648 -0.00077 0.00000 -0.03285 -0.03292 -2.94940 D3 0.60462 -0.00053 0.00000 -0.00856 -0.00858 0.59604 D4 1.84663 -0.00036 0.00000 -0.01980 -0.01980 1.82683 D5 0.05014 -0.00029 0.00000 -0.02720 -0.02728 0.02286 D6 -2.71195 -0.00005 0.00000 -0.00291 -0.00294 -2.71489 D7 -0.01287 0.00031 0.00000 0.01319 0.01312 0.00025 D8 2.96143 0.00033 0.00000 0.00989 0.00986 2.97129 D9 -2.98051 -0.00014 0.00000 0.00787 0.00779 -2.97271 D10 -0.00620 -0.00013 0.00000 0.00457 0.00453 -0.00167 D11 -3.05354 0.00004 0.00000 -0.00986 -0.00986 -3.06340 D12 0.99180 0.00099 0.00000 -0.00131 -0.00139 0.99041 D13 -0.94724 -0.00037 0.00000 -0.00690 -0.00688 -0.95412 D14 -0.93249 0.00000 0.00000 -0.00653 -0.00658 -0.93908 D15 3.11284 0.00096 0.00000 0.00203 0.00189 3.11473 D16 1.17381 -0.00040 0.00000 -0.00357 -0.00361 1.17020 D17 1.12228 -0.00050 0.00000 -0.01031 -0.01027 1.11201 D18 -1.11557 0.00046 0.00000 -0.00175 -0.00181 -1.11737 D19 -3.05460 -0.00090 0.00000 -0.00735 -0.00730 -3.06190 D20 -0.56440 -0.00001 0.00000 -0.01197 -0.01200 -0.57639 D21 -2.71608 -0.00023 0.00000 -0.02013 -0.02007 -2.73615 D22 1.54787 -0.00021 0.00000 -0.01776 -0.01771 1.53016 D23 1.19358 -0.00029 0.00000 -0.00857 -0.00869 1.18489 D24 -0.95810 -0.00051 0.00000 -0.01672 -0.01676 -0.97486 D25 -2.97733 -0.00049 0.00000 -0.01435 -0.01440 -2.99174 D26 2.94552 0.00009 0.00000 0.00937 0.00922 2.95473 D27 0.79383 -0.00012 0.00000 0.00121 0.00114 0.79498 D28 -1.22540 -0.00011 0.00000 0.00358 0.00351 -1.22190 D29 1.16205 0.00008 0.00000 -0.00939 -0.00946 1.15259 D30 -1.81186 0.00012 0.00000 -0.00577 -0.00588 -1.81773 D31 2.97326 -0.00020 0.00000 -0.01857 -0.01851 2.95475 D32 -0.00065 -0.00016 0.00000 -0.01495 -0.01492 -0.01557 D33 -0.58687 -0.00011 0.00000 -0.00357 -0.00354 -0.59041 D34 2.72241 -0.00007 0.00000 0.00005 0.00005 2.72246 D35 -1.00089 -0.00107 0.00000 -0.01626 -0.01620 -1.01710 D36 3.04773 -0.00048 0.00000 -0.01055 -0.01061 3.03712 D37 0.93357 0.00038 0.00000 -0.00333 -0.00335 0.93021 D38 -3.13189 -0.00048 0.00000 -0.00997 -0.00992 3.14137 D39 0.91673 0.00012 0.00000 -0.00427 -0.00433 0.91240 D40 -1.19743 0.00097 0.00000 0.00296 0.00293 -1.19451 D41 1.10733 -0.00054 0.00000 -0.01492 -0.01491 1.09242 D42 -1.12723 0.00006 0.00000 -0.00922 -0.00931 -1.13654 D43 3.04179 0.00092 0.00000 -0.00199 -0.00205 3.03973 D44 2.73508 -0.00029 0.00000 -0.01514 -0.01514 2.71994 D45 -1.53024 0.00005 0.00000 -0.01720 -0.01718 -1.54743 D46 0.57360 0.00020 0.00000 -0.01496 -0.01491 0.55868 D47 0.95572 0.00036 0.00000 0.00578 0.00577 0.96149 D48 2.97359 0.00069 0.00000 0.00372 0.00372 2.97731 D49 -1.20576 0.00085 0.00000 0.00596 0.00600 -1.19976 D50 -0.80808 -0.00029 0.00000 -0.00197 -0.00197 -0.81004 D51 1.20979 0.00005 0.00000 -0.00404 -0.00401 1.20577 D52 -2.96956 0.00020 0.00000 -0.00179 -0.00174 -2.97130 D53 0.00114 0.00024 0.00000 0.01418 0.01408 0.01522 D54 1.80149 -0.00017 0.00000 -0.01486 -0.01497 1.78653 D55 -1.84715 -0.00005 0.00000 -0.00271 -0.00271 -1.84986 D56 -1.76159 0.00020 0.00000 0.00300 0.00306 -1.75853 D57 0.03876 -0.00022 0.00000 -0.02604 -0.02599 0.01278 D58 2.67330 -0.00010 0.00000 -0.01389 -0.01373 2.65958 D59 1.84474 0.00014 0.00000 0.02337 0.02335 1.86809 D60 -2.63809 -0.00027 0.00000 -0.00568 -0.00569 -2.64379 D61 -0.00355 -0.00015 0.00000 0.00648 0.00657 0.00301 D62 -1.24590 0.00043 0.00000 0.02819 0.02813 -1.21777 D63 1.91194 0.00069 0.00000 0.02561 0.02564 1.93757 D64 0.37880 0.00024 0.00000 0.04561 0.04568 0.42448 D65 -2.74655 0.00050 0.00000 0.04302 0.04319 -2.70336 D66 3.09081 0.00005 0.00000 0.02254 0.02257 3.11338 D67 -0.03454 0.00030 0.00000 0.01996 0.02008 -0.01446 D68 1.26654 -0.00100 0.00000 -0.05609 -0.05611 1.21043 D69 -1.90731 -0.00076 0.00000 -0.03867 -0.03862 -1.94593 D70 -3.06838 -0.00041 0.00000 -0.04909 -0.04908 -3.11746 D71 0.04095 -0.00017 0.00000 -0.03166 -0.03160 0.00936 D72 -0.40113 -0.00026 0.00000 -0.03545 -0.03547 -0.43660 D73 2.70821 -0.00002 0.00000 -0.01802 -0.01799 2.69022 D74 -0.01015 -0.00005 0.00000 0.02110 0.02105 0.01090 D75 2.14891 -0.00013 0.00000 0.02369 0.02365 2.17257 D76 -2.10105 -0.00049 0.00000 0.02127 0.02123 -2.07982 D77 -2.17395 0.00011 0.00000 0.02195 0.02195 -2.15199 D78 -0.01489 0.00004 0.00000 0.02455 0.02456 0.00967 D79 2.01834 -0.00032 0.00000 0.02212 0.02213 2.04047 D80 2.07572 0.00044 0.00000 0.02510 0.02508 2.10080 D81 -2.04841 0.00037 0.00000 0.02769 0.02769 -2.02072 D82 -0.01518 0.00001 0.00000 0.02527 0.02526 0.01008 D83 0.06028 -0.00048 0.00000 -0.03996 -0.03998 0.02030 D84 -3.06850 -0.00027 0.00000 -0.04195 -0.04190 -3.11040 D85 -0.06270 0.00042 0.00000 0.04436 0.04428 -0.01842 D86 3.05334 0.00057 0.00000 0.05816 0.05813 3.11147 Item Value Threshold Converged? Maximum Force 0.006836 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.070939 0.001800 NO RMS Displacement 0.016710 0.001200 NO Predicted change in Energy=-4.711636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039950 0.160481 -0.136108 2 6 0 0.259319 -0.084638 0.302906 3 6 0 -0.587964 2.491363 0.181705 4 6 0 -1.476490 1.486466 -0.198471 5 1 0 -1.647605 -0.646185 -0.573808 6 1 0 -2.430828 1.734922 -0.687243 7 6 0 1.278959 0.866371 -1.352650 8 1 0 2.227954 0.529647 -0.928110 9 6 0 0.825928 2.197981 -1.423636 10 1 0 1.364673 3.082536 -1.074248 11 1 0 -0.830016 3.547985 -0.019064 12 1 0 0.697468 -1.090244 0.194140 13 6 0 0.394919 2.237323 1.273679 14 1 0 1.278191 2.921325 1.165331 15 1 0 -0.102968 2.511915 2.245845 16 6 0 0.863551 0.790972 1.346581 17 1 0 1.983488 0.748442 1.285026 18 1 0 0.582662 0.363667 2.349877 19 6 0 0.650239 0.130288 -2.483694 20 6 0 -0.087262 2.284488 -2.597329 21 8 0 0.710121 -1.014453 -2.903247 22 8 0 -0.727110 3.180766 -3.123835 23 8 0 -0.179209 1.014210 -3.201666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393168 0.000000 3 C 2.395477 2.714472 0.000000 4 C 1.397388 2.394323 1.394213 0.000000 5 H 1.100698 2.172630 3.396741 2.172178 0.000000 6 H 2.171902 3.395304 2.173344 1.100631 2.509179 7 C 2.712120 2.164474 2.912086 3.051089 3.385143 8 H 3.382713 2.401722 3.606856 3.894968 4.065472 9 C 3.048055 2.917592 2.159233 2.703408 3.863917 10 H 3.898811 3.626204 2.395766 3.374408 4.819504 11 H 3.396021 3.806083 1.102428 2.167943 4.308974 12 H 2.166102 1.102292 3.805312 3.394064 2.507249 13 C 2.891302 2.520376 1.490974 2.496635 3.987447 14 H 3.832726 3.289027 2.152887 3.392204 4.930722 15 H 3.475756 3.263181 2.120452 2.985430 4.506655 16 C 2.493833 1.490318 2.520945 2.889065 3.472639 17 H 3.392123 2.152055 3.296583 3.836261 4.311042 18 H 2.975614 2.120288 3.255523 3.463361 3.813375 19 C 2.892890 2.822083 3.769904 3.403592 3.087177 20 C 3.387717 3.760883 2.831347 2.884668 3.888206 21 O 3.478545 3.368560 4.846927 4.283886 3.334783 22 O 4.259871 4.835128 3.379531 3.462654 4.689936 23 O 3.296570 3.698891 3.714331 3.305320 3.437838 6 7 8 9 10 6 H 0.000000 7 C 3.867773 0.000000 8 H 4.818190 1.092798 0.000000 9 C 3.370929 1.408354 2.234851 0.000000 10 H 4.046191 2.235228 2.698861 1.093049 0.000000 11 H 2.509235 3.662960 4.391799 2.556851 2.479257 12 H 4.306348 2.561060 2.495171 3.666895 4.412036 13 C 3.475985 3.091705 3.335273 2.731818 2.677232 14 H 4.312355 3.250087 3.317328 2.725898 2.247039 15 H 3.824350 4.191265 4.408692 3.798223 3.674588 16 C 3.985024 2.732049 2.665352 3.107281 3.370876 17 H 4.934489 2.732691 2.237320 3.282980 3.375959 18 H 4.492835 3.800822 3.671475 4.202772 4.441669 19 C 3.910890 1.488747 2.251336 2.330224 3.348540 20 C 3.072906 2.329558 3.350519 1.489615 2.250504 21 O 4.726024 2.503084 2.930739 3.538699 4.534203 22 O 3.306070 3.538055 4.536743 2.503691 2.930189 23 O 3.451309 2.359443 3.346385 2.360721 3.344764 11 12 13 14 15 11 H 0.000000 12 H 4.887927 0.000000 13 C 2.211218 3.511359 0.000000 14 H 2.498005 4.168110 1.122393 0.000000 15 H 2.594581 4.222054 1.126232 1.800757 0.000000 16 C 3.512019 2.212392 1.522125 2.177885 2.168982 17 H 4.177786 2.494924 2.177257 2.287618 2.895913 18 H 4.212769 2.602737 2.168879 2.903192 2.257406 19 C 4.466118 2.943250 4.315396 4.636766 5.348645 20 C 2.965730 4.449372 3.901208 4.053102 4.848536 21 O 5.613054 3.098340 5.302840 5.689146 6.293610 22 O 3.128105 5.592844 4.635425 4.741886 5.447052 23 O 4.119771 4.090084 4.674863 4.983148 5.650159 16 17 18 19 20 16 C 0.000000 17 H 1.122433 0.000000 18 H 1.126096 1.801187 0.000000 19 C 3.892687 4.045110 4.839674 0.000000 20 C 4.323085 4.660485 5.349131 2.279780 0.000000 21 O 4.619972 4.719205 5.432382 1.220673 3.407700 22 O 5.312809 5.718531 6.293892 3.407681 1.220627 23 O 4.671588 4.987814 5.641213 1.408824 1.409710 21 22 23 21 O 0.000000 22 O 4.440063 0.000000 23 O 2.235048 2.236117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841840 -0.682295 1.442165 2 6 0 1.295132 -1.354337 0.309115 3 6 0 1.307101 1.359951 0.279807 4 6 0 0.848017 0.715003 1.427463 5 1 0 0.343474 -1.227627 2.258117 6 1 0 0.353136 1.281387 2.231012 7 6 0 -0.277619 -0.703644 -1.028047 8 1 0 0.147820 -1.348624 -1.800841 9 6 0 -0.280092 0.704707 -1.029299 10 1 0 0.133171 1.350186 -1.808610 11 1 0 1.163666 2.446622 0.161826 12 1 0 1.137143 -2.440969 0.212589 13 6 0 2.404294 0.749758 -0.524454 14 1 0 2.356749 1.116799 -1.584071 15 1 0 3.379375 1.122632 -0.101867 16 6 0 2.402253 -0.772186 -0.501090 17 1 0 2.363863 -1.170550 -1.549750 18 1 0 3.371867 -1.134325 -0.057474 19 6 0 -1.464245 -1.141752 -0.242970 20 6 0 -1.467151 1.138025 -0.240578 21 8 0 -1.949251 -2.222823 0.050455 22 8 0 -1.954223 2.217234 0.056067 23 8 0 -2.147455 -0.003774 0.229277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577280 0.8585365 0.6511316 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 468.6486616998 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) = -0.514815651770E-01 A.U. after 15 cycles Convg = 0.4002D-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 -0.000287163 0.000407044 -0.000341577 2 6 -0.000073853 0.000016121 0.000181486 3 6 -0.000306896 -0.000745558 -0.000039275 4 6 0.000557086 0.000275272 0.000103248 5 1 0.000046145 0.000094757 -0.000067425 6 1 0.000010073 0.000019988 0.000082891 7 6 -0.000209692 -0.000459515 0.000625205 8 1 0.000082937 0.000039083 -0.000141149 9 6 -0.000322466 0.000244086 0.000235845 10 1 0.000086268 -0.000083344 0.000010006 11 1 -0.000156153 -0.000166991 -0.000049759 12 1 0.000026382 0.000013533 0.000039061 13 6 -0.000371956 0.000603459 -0.000165790 14 1 -0.000032794 0.000027606 -0.000178940 15 1 0.000022426 0.000042282 -0.000019078 16 6 0.000677959 -0.000290844 -0.000077491 17 1 0.000023686 -0.000073236 -0.000017133 18 1 0.000036683 -0.000112602 0.000028019 19 6 0.000151160 0.000048500 -0.000095739 20 6 0.000213464 -0.000330786 -0.000337424 21 8 -0.000208739 0.000064193 0.000153918 22 8 -0.000033015 -0.000431294 0.000192353 23 8 0.000068457 0.000798245 -0.000121252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798245 RMS 0.000264659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000732549 RMS 0.000143648 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 13 16 17 21 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 --- -0.09485 0.00032 0.00415 0.00529 0.00926 Eigenvalues --- 0.00982 0.01229 0.01489 0.01735 0.01935 Eigenvalues --- 0.02276 0.02445 0.02750 0.02795 0.03052 Eigenvalues --- 0.03229 0.03400 0.03513 0.03626 0.03752 Eigenvalues --- 0.03898 0.03981 0.04157 0.04383 0.05419 Eigenvalues --- 0.05967 0.06253 0.06518 0.06797 0.07285 Eigenvalues --- 0.07871 0.09361 0.09734 0.10104 0.10305 Eigenvalues --- 0.11524 0.13469 0.15240 0.15698 0.20135 Eigenvalues --- 0.21010 0.27784 0.29753 0.31370 0.31776 Eigenvalues --- 0.33677 0.35987 0.39074 0.39292 0.39882 Eigenvalues --- 0.39930 0.40137 0.40391 0.40613 0.40749 Eigenvalues --- 0.42810 0.44563 0.44819 0.48098 0.49437 Eigenvalues --- 0.68520 0.94610 0.96052 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.62163 0.60830 -0.14375 -0.12538 0.11391 D6 R7 D73 D3 D33 1 -0.11321 -0.11234 0.10892 -0.09865 0.09687 RFO step: Lambda0=5.469598674D-07 Lambda=-1.01849013D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02797854 RMS(Int)= 0.00053716 Iteration 2 RMS(Cart)= 0.00065893 RMS(Int)= 0.00013029 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00027 0.00000 -0.00065 -0.00059 2.63211 R2 2.64068 -0.00029 0.00000 -0.00042 -0.00037 2.64031 R3 2.08002 -0.00007 0.00000 -0.00056 -0.00056 2.07946 R4 4.09026 -0.00036 0.00000 -0.00958 -0.00959 4.08067 R5 2.08303 -0.00001 0.00000 -0.00016 -0.00016 2.08287 R6 2.81629 0.00001 0.00000 0.00162 0.00170 2.81799 R7 2.63468 -0.00073 0.00000 -0.01079 -0.01080 2.62388 R8 4.08036 -0.00021 0.00000 0.01547 0.01542 4.09578 R9 2.08329 -0.00012 0.00000 -0.00011 -0.00011 2.08317 R10 2.81753 -0.00025 0.00000 0.00022 0.00017 2.81771 R11 2.07989 -0.00004 0.00000 0.00036 0.00036 2.08026 R12 2.06509 0.00001 0.00000 0.00051 0.00051 2.06560 R13 2.66140 0.00009 0.00000 0.00430 0.00415 2.66555 R14 2.81332 0.00003 0.00000 0.00102 0.00103 2.81436 R15 2.06556 -0.00002 0.00000 -0.00064 -0.00064 2.06493 R16 2.81497 -0.00005 0.00000 0.00143 0.00138 2.81634 R17 2.12102 0.00001 0.00000 0.00058 0.00058 2.12160 R18 2.12827 -0.00002 0.00000 -0.00108 -0.00108 2.12719 R19 2.87640 0.00052 0.00000 0.00633 0.00637 2.88276 R20 2.12109 0.00003 0.00000 -0.00134 -0.00134 2.11975 R21 2.12801 0.00006 0.00000 0.00057 0.00057 2.12858 R22 2.30674 -0.00012 0.00000 -0.00096 -0.00096 2.30578 R23 2.66229 0.00008 0.00000 0.00381 0.00389 2.66618 R24 2.30665 -0.00038 0.00000 -0.00021 -0.00021 2.30643 R25 2.66397 -0.00072 0.00000 -0.01479 -0.01475 2.64922 A1 2.06276 0.00000 0.00000 -0.00196 -0.00208 2.06068 A2 2.10740 0.00004 0.00000 0.00210 0.00216 2.10956 A3 2.10042 -0.00004 0.00000 -0.00137 -0.00133 2.09909 A4 1.69209 -0.00001 0.00000 -0.00093 -0.00085 1.69124 A5 2.09453 0.00004 0.00000 0.00226 0.00229 2.09682 A6 2.08911 0.00010 0.00000 0.00015 -0.00007 2.08904 A7 1.70935 -0.00001 0.00000 0.00073 0.00073 1.71008 A8 1.65741 -0.00013 0.00000 0.00639 0.00635 1.66376 A9 2.03079 -0.00008 0.00000 -0.00482 -0.00467 2.02612 A10 1.68771 0.00013 0.00000 -0.00432 -0.00417 1.68354 A11 2.09581 -0.00015 0.00000 -0.00666 -0.00668 2.08914 A12 2.09096 0.00023 0.00000 0.01342 0.01313 2.10409 A13 1.70985 0.00004 0.00000 0.00260 0.00259 1.71244 A14 1.66061 -0.00022 0.00000 -0.01559 -0.01567 1.64495 A15 2.02798 -0.00005 0.00000 0.00008 0.00022 2.02820 A16 2.06312 0.00010 0.00000 0.00267 0.00248 2.06560 A17 2.10006 -0.00002 0.00000 -0.00032 -0.00023 2.09983 A18 2.10712 -0.00009 0.00000 -0.00150 -0.00142 2.10569 A19 1.54735 -0.00005 0.00000 0.01134 0.01134 1.55870 A20 1.87806 -0.00002 0.00000 0.00962 0.00952 1.88758 A21 1.73647 0.00015 0.00000 -0.00502 -0.00490 1.73157 A22 2.20218 0.00014 0.00000 -0.00184 -0.00200 2.20018 A23 2.10545 0.00003 0.00000 -0.00540 -0.00532 2.10012 A24 1.86852 -0.00020 0.00000 -0.00140 -0.00149 1.86703 A25 1.87720 -0.00003 0.00000 -0.01252 -0.01267 1.86453 A26 1.54593 0.00002 0.00000 -0.00333 -0.00334 1.54259 A27 1.74821 0.00004 0.00000 0.01855 0.01871 1.76692 A28 2.20247 0.00006 0.00000 -0.00056 -0.00062 2.20186 A29 1.86693 -0.00006 0.00000 -0.00340 -0.00340 1.86353 A30 2.10251 -0.00001 0.00000 0.00375 0.00378 2.10630 A31 1.92223 -0.00013 0.00000 -0.00476 -0.00458 1.91764 A32 1.87468 -0.00001 0.00000 0.00485 0.00511 1.87979 A33 1.98225 0.00006 0.00000 0.00142 0.00068 1.98293 A34 1.85734 0.00003 0.00000 -0.00061 -0.00071 1.85663 A35 1.91922 0.00008 0.00000 -0.00235 -0.00208 1.91713 A36 1.90333 -0.00004 0.00000 0.00158 0.00173 1.90506 A37 1.98222 -0.00033 0.00000 -0.00614 -0.00674 1.97549 A38 1.92183 0.00002 0.00000 0.00549 0.00574 1.92757 A39 1.87534 0.00008 0.00000 -0.00593 -0.00581 1.86953 A40 1.91832 0.00026 0.00000 0.00255 0.00275 1.92107 A41 1.90333 0.00004 0.00000 0.00304 0.00316 1.90649 A42 1.85810 -0.00007 0.00000 0.00125 0.00116 1.85926 A43 2.35192 0.00000 0.00000 0.00308 0.00316 2.35508 A44 1.90244 0.00008 0.00000 -0.00051 -0.00080 1.90164 A45 2.02875 -0.00008 0.00000 -0.00237 -0.00230 2.02645 A46 2.35161 0.00006 0.00000 0.00054 0.00067 2.35228 A47 1.90226 0.00025 0.00000 0.00561 0.00522 1.90749 A48 2.02923 -0.00031 0.00000 -0.00595 -0.00582 2.02342 A49 1.88440 -0.00006 0.00000 0.00065 0.00033 1.88473 D1 -1.14543 -0.00001 0.00000 -0.00595 -0.00591 -1.15133 D2 -2.94940 0.00000 0.00000 -0.00683 -0.00685 -2.95624 D3 0.59604 -0.00014 0.00000 0.00102 0.00102 0.59705 D4 1.82683 0.00000 0.00000 -0.01427 -0.01421 1.81262 D5 0.02286 0.00001 0.00000 -0.01515 -0.01515 0.00771 D6 -2.71489 -0.00014 0.00000 -0.00730 -0.00728 -2.72217 D7 0.00025 0.00003 0.00000 0.01072 0.01082 0.01107 D8 2.97129 0.00005 0.00000 0.01614 0.01621 2.98750 D9 -2.97271 0.00001 0.00000 0.01866 0.01871 -2.95400 D10 -0.00167 0.00003 0.00000 0.02408 0.02411 0.02243 D11 -3.06340 -0.00001 0.00000 -0.01417 -0.01420 -3.07759 D12 0.99041 -0.00013 0.00000 -0.01862 -0.01869 0.97171 D13 -0.95412 0.00003 0.00000 -0.01797 -0.01793 -0.97205 D14 -0.93908 0.00003 0.00000 -0.01189 -0.01186 -0.95093 D15 3.11473 -0.00010 0.00000 -0.01634 -0.01635 3.09838 D16 1.17020 0.00006 0.00000 -0.01569 -0.01559 1.15461 D17 1.11201 -0.00008 0.00000 -0.01540 -0.01521 1.09679 D18 -1.11737 -0.00021 0.00000 -0.01985 -0.01971 -1.13708 D19 -3.06190 -0.00005 0.00000 -0.01920 -0.01895 -3.08085 D20 -0.57639 0.00025 0.00000 -0.04105 -0.04104 -0.61743 D21 -2.73615 0.00013 0.00000 -0.04413 -0.04411 -2.78025 D22 1.53016 0.00016 0.00000 -0.04518 -0.04523 1.48494 D23 1.18489 0.00018 0.00000 -0.03828 -0.03824 1.14665 D24 -0.97486 0.00006 0.00000 -0.04136 -0.04131 -1.01617 D25 -2.99174 0.00008 0.00000 -0.04241 -0.04243 -3.03417 D26 2.95473 0.00009 0.00000 -0.03502 -0.03500 2.91973 D27 0.79498 -0.00003 0.00000 -0.03810 -0.03807 0.75691 D28 -1.22190 -0.00001 0.00000 -0.03915 -0.03919 -1.26109 D29 1.15259 -0.00006 0.00000 0.00013 0.00002 1.15261 D30 -1.81773 -0.00009 0.00000 -0.00544 -0.00551 -1.82324 D31 2.95475 0.00002 0.00000 -0.00119 -0.00118 2.95357 D32 -0.01557 -0.00001 0.00000 -0.00676 -0.00672 -0.02229 D33 -0.59041 0.00007 0.00000 0.01809 0.01819 -0.57221 D34 2.72246 0.00005 0.00000 0.01252 0.01266 2.73511 D35 -1.01710 0.00002 0.00000 -0.02090 -0.02086 -1.03796 D36 3.03712 -0.00004 0.00000 -0.01636 -0.01637 3.02075 D37 0.93021 -0.00004 0.00000 -0.02097 -0.02109 0.90913 D38 3.14137 0.00014 0.00000 -0.01357 -0.01355 3.12782 D39 0.91240 0.00008 0.00000 -0.00903 -0.00906 0.90335 D40 -1.19451 0.00008 0.00000 -0.01364 -0.01377 -1.20828 D41 1.09242 0.00024 0.00000 -0.01092 -0.01104 1.08138 D42 -1.13654 0.00017 0.00000 -0.00638 -0.00655 -1.14309 D43 3.03973 0.00017 0.00000 -0.01099 -0.01127 3.02847 D44 2.71994 -0.00001 0.00000 -0.06434 -0.06453 2.65541 D45 -1.54743 -0.00004 0.00000 -0.06485 -0.06494 -1.61237 D46 0.55868 -0.00006 0.00000 -0.05862 -0.05877 0.49991 D47 0.96149 -0.00007 0.00000 -0.05261 -0.05264 0.90885 D48 2.97731 -0.00010 0.00000 -0.05313 -0.05306 2.92425 D49 -1.19976 -0.00012 0.00000 -0.04689 -0.04689 -1.24665 D50 -0.81004 0.00002 0.00000 -0.04746 -0.04749 -0.85753 D51 1.20577 -0.00001 0.00000 -0.04797 -0.04790 1.15787 D52 -2.97130 -0.00004 0.00000 -0.04173 -0.04173 -3.01303 D53 0.01522 -0.00008 0.00000 0.02261 0.02258 0.03780 D54 1.78653 -0.00005 0.00000 0.00778 0.00767 1.79420 D55 -1.84986 -0.00009 0.00000 0.00832 0.00818 -1.84168 D56 -1.75853 -0.00007 0.00000 0.00062 0.00069 -1.75785 D57 0.01278 -0.00004 0.00000 -0.01421 -0.01422 -0.00145 D58 2.65958 -0.00008 0.00000 -0.01367 -0.01371 2.64586 D59 1.86809 0.00000 0.00000 0.02032 0.02033 1.88842 D60 -2.64379 0.00003 0.00000 0.00549 0.00542 -2.63836 D61 0.00301 -0.00001 0.00000 0.00603 0.00593 0.00894 D62 -1.21777 0.00008 0.00000 0.04890 0.04884 -1.16893 D63 1.93757 0.00004 0.00000 0.02949 0.02935 1.96692 D64 0.42448 0.00012 0.00000 0.05812 0.05814 0.48262 D65 -2.70336 0.00008 0.00000 0.03872 0.03865 -2.66471 D66 3.11338 0.00010 0.00000 0.04084 0.04087 -3.12893 D67 -0.01446 0.00006 0.00000 0.02144 0.02139 0.00693 D68 1.21043 -0.00007 0.00000 -0.04265 -0.04254 1.16790 D69 -1.94593 -0.00001 0.00000 -0.02421 -0.02413 -1.97006 D70 -3.11746 -0.00010 0.00000 -0.04996 -0.04998 3.11574 D71 0.00936 -0.00004 0.00000 -0.03151 -0.03157 -0.02221 D72 -0.43660 -0.00011 0.00000 -0.05076 -0.05085 -0.48745 D73 2.69022 -0.00005 0.00000 -0.03232 -0.03244 2.65778 D74 0.01090 -0.00002 0.00000 0.06610 0.06599 0.07689 D75 2.17257 -0.00003 0.00000 0.07078 0.07070 2.24326 D76 -2.07982 0.00006 0.00000 0.07548 0.07549 -2.00433 D77 -2.15199 0.00004 0.00000 0.07313 0.07310 -2.07889 D78 0.00967 0.00003 0.00000 0.07781 0.07781 0.08748 D79 2.04047 0.00012 0.00000 0.08250 0.08260 2.12307 D80 2.10080 -0.00002 0.00000 0.07428 0.07414 2.17494 D81 -2.02072 -0.00003 0.00000 0.07896 0.07885 -1.94187 D82 0.01008 0.00005 0.00000 0.08366 0.08365 0.09372 D83 0.02030 -0.00009 0.00000 -0.04118 -0.04119 -0.02089 D84 -3.11040 -0.00011 0.00000 -0.05658 -0.05660 3.11619 D85 -0.01842 0.00008 0.00000 0.04491 0.04498 0.02656 D86 3.11147 0.00013 0.00000 0.05955 0.05955 -3.11216 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.127668 0.001800 NO RMS Displacement 0.027975 0.001200 NO Predicted change in Energy=-5.708188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040516 0.163223 -0.146834 2 6 0 0.256769 -0.084843 0.295384 3 6 0 -0.594643 2.488128 0.197459 4 6 0 -1.478233 1.489393 -0.189482 5 1 0 -1.642044 -0.634522 -0.607977 6 1 0 -2.437718 1.742720 -0.665957 7 6 0 1.278671 0.882812 -1.342408 8 1 0 2.233769 0.561728 -0.918742 9 6 0 0.812789 2.211487 -1.427411 10 1 0 1.340738 3.103207 -1.080822 11 1 0 -0.846692 3.544242 0.006911 12 1 0 0.698454 -1.088070 0.180001 13 6 0 0.416338 2.234454 1.263688 14 1 0 1.313117 2.890565 1.103188 15 1 0 -0.035409 2.549000 2.245575 16 6 0 0.852240 0.775599 1.357823 17 1 0 1.971610 0.706183 1.336530 18 1 0 0.523811 0.353416 2.349115 19 6 0 0.670416 0.135347 -2.477889 20 6 0 -0.092388 2.275029 -2.609674 21 8 0 0.715781 -1.018089 -2.873277 22 8 0 -0.772150 3.147371 -3.126001 23 8 0 -0.136643 1.017246 -3.227219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392854 0.000000 3 C 2.392180 2.711950 0.000000 4 C 1.397192 2.392394 1.388498 0.000000 5 H 1.100402 2.173408 3.390681 2.170942 0.000000 6 H 2.171745 3.394764 2.167497 1.100824 2.507536 7 C 2.706628 2.159399 2.908184 3.049213 3.372280 8 H 3.387563 2.408461 3.599560 3.895041 4.068110 9 C 3.044668 2.924092 2.167395 2.702346 3.846745 10 H 3.896950 3.637664 2.399589 3.368306 4.805330 11 H 3.390059 3.804091 1.102368 2.158661 4.297993 12 H 2.167157 1.102208 3.802840 3.393789 2.510885 13 C 2.898619 2.518375 1.491066 2.501244 3.996384 14 H 3.813206 3.259060 2.149848 3.380224 4.907881 15 H 3.525024 3.290250 2.123965 3.022253 4.567148 16 C 2.494298 1.491215 2.524415 2.886999 3.474805 17 H 3.401188 2.156475 3.325427 3.852733 4.317070 18 H 2.951788 2.116883 3.230721 3.426821 3.796227 19 C 2.891692 2.812585 3.780667 3.418617 3.071928 20 C 3.379978 3.759025 2.859662 2.897433 3.856645 21 O 3.451603 3.334974 4.841507 4.278308 3.292119 22 O 4.225234 4.817859 3.392860 3.445372 4.626001 23 O 3.321914 3.711887 3.755219 3.354196 3.443109 6 7 8 9 10 6 H 0.000000 7 C 3.874090 0.000000 8 H 4.825083 1.093069 0.000000 9 C 3.371254 1.410549 2.235986 0.000000 10 H 4.037297 2.236612 2.698683 1.092712 0.000000 11 H 2.495916 3.663474 4.386509 2.566592 2.482444 12 H 4.308664 2.557100 2.507242 3.672046 4.423687 13 C 3.480081 3.059786 3.296068 2.720242 2.665704 14 H 4.303043 3.164363 3.218583 2.667472 2.194511 15 H 3.859817 4.168526 4.371649 3.784730 3.642231 16 C 3.981813 2.735797 2.671537 3.133825 3.406374 17 H 4.952427 2.772737 2.275048 3.353830 3.462270 18 H 4.448761 3.804921 3.694082 4.218779 4.471376 19 C 3.940462 1.489294 2.248736 2.331122 3.348033 20 C 3.092242 2.328956 3.347485 1.490345 2.253246 21 O 4.736970 2.504762 2.936038 3.539788 4.537461 22 O 3.286180 3.537698 4.537962 2.504620 2.940919 23 O 3.518710 2.360868 3.339972 2.359436 3.337799 11 12 13 14 15 11 H 0.000000 12 H 4.886282 0.000000 13 C 2.211398 3.506156 0.000000 14 H 2.508763 4.130329 1.122700 0.000000 15 H 2.580756 4.246578 1.125663 1.800066 0.000000 16 C 3.518056 2.210017 1.525493 2.179525 2.172781 17 H 4.214889 2.485524 2.181694 2.293379 2.872362 18 H 4.188744 2.610256 2.174398 2.934701 2.268048 19 C 4.482903 2.926075 4.297698 4.563814 5.351170 20 C 3.004396 4.440513 3.906838 4.017421 4.863306 21 O 5.617087 3.054129 5.270975 5.607732 6.284191 22 O 3.158829 5.570574 4.638458 4.722322 5.454784 23 O 4.165270 4.091319 4.685683 4.935944 5.684011 16 17 18 19 20 16 C 0.000000 17 H 1.121722 0.000000 18 H 1.126395 1.801638 0.000000 19 C 3.893028 4.070473 4.834151 0.000000 20 C 4.345302 4.721641 5.353680 2.275407 0.000000 21 O 4.597624 4.719396 5.402894 1.220165 3.401066 22 O 5.326221 5.779430 6.281927 3.401961 1.220513 23 O 4.696689 5.036794 5.654412 1.410881 1.401905 21 22 23 21 O 0.000000 22 O 4.430448 0.000000 23 O 2.234836 2.225207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833265 -0.658443 1.448108 2 6 0 1.292525 -1.342729 0.325220 3 6 0 1.316401 1.368619 0.273321 4 6 0 0.853410 0.738333 1.420624 5 1 0 0.314192 -1.189817 2.259952 6 1 0 0.368470 1.316843 2.221856 7 6 0 -0.263869 -0.698359 -1.025864 8 1 0 0.164504 -1.336918 -1.802741 9 6 0 -0.286549 0.712004 -1.029370 10 1 0 0.121588 1.361419 -1.807639 11 1 0 1.178495 2.455793 0.153947 12 1 0 1.132600 -2.429590 0.235670 13 6 0 2.391252 0.746654 -0.551986 14 1 0 2.289169 1.073907 -1.621070 15 1 0 3.377751 1.149793 -0.189473 16 6 0 2.415116 -0.776799 -0.476799 17 1 0 2.417264 -1.213204 -1.510146 18 1 0 3.373246 -1.109159 0.013393 19 6 0 -1.453430 -1.150378 -0.252159 20 6 0 -1.485165 1.124799 -0.245757 21 8 0 -1.910803 -2.234716 0.070059 22 8 0 -1.968832 2.195325 0.085441 23 8 0 -2.172242 -0.018270 0.186278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603812 0.8577435 0.6513353 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 468.6919098639 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) = -0.512339126186E-01 A.U. after 15 cycles Convg = 0.2205D-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 0.000468956 -0.000374436 -0.000570032 2 6 0.001010099 -0.000479958 0.000839652 3 6 0.002849297 0.003281732 0.001002174 4 6 -0.003068407 -0.002473309 -0.000586881 5 1 -0.000093869 -0.000290472 0.000303571 6 1 -0.000055911 -0.000120252 -0.000235511 7 6 0.000212143 0.001684450 -0.001292461 8 1 -0.000430773 0.000028501 0.000684770 9 6 0.000585464 -0.002926680 -0.000046041 10 1 -0.000253301 0.000095131 -0.000215248 11 1 0.000320825 0.000394578 0.000215849 12 1 -0.000156275 -0.000231343 -0.000349583 13 6 0.000495840 -0.001265885 0.000389877 14 1 0.000027389 0.000035604 0.000336877 15 1 -0.000174899 -0.000303602 -0.000026564 16 6 -0.001770245 0.001633952 -0.000912863 17 1 -0.000089127 0.000143912 -0.000453969 18 1 0.000233143 0.000457618 0.000086018 19 6 -0.000698924 0.000231400 0.000122715 20 6 -0.000188038 0.004321758 0.002392331 21 8 0.000714181 -0.000249661 -0.000469594 22 8 -0.000086811 0.002322606 -0.000458514 23 8 0.000149242 -0.005915645 -0.000756572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915645 RMS 0.001371459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005382001 RMS 0.000681841 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 12 16 17 18 20 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 --- -0.09482 0.00109 0.00331 0.00713 0.00925 Eigenvalues --- 0.00983 0.01227 0.01487 0.01746 0.01942 Eigenvalues --- 0.02274 0.02455 0.02750 0.02794 0.03047 Eigenvalues --- 0.03235 0.03414 0.03518 0.03642 0.03754 Eigenvalues --- 0.03899 0.03967 0.04196 0.04395 0.05440 Eigenvalues --- 0.05917 0.06282 0.06543 0.06840 0.07277 Eigenvalues --- 0.07894 0.09352 0.09746 0.10089 0.10392 Eigenvalues --- 0.11549 0.13489 0.15253 0.15844 0.20163 Eigenvalues --- 0.21370 0.27920 0.29908 0.31439 0.32107 Eigenvalues --- 0.33795 0.36088 0.39104 0.39306 0.39883 Eigenvalues --- 0.39960 0.40139 0.40393 0.40619 0.40753 Eigenvalues --- 0.42883 0.44576 0.44855 0.48126 0.49564 Eigenvalues --- 0.68613 0.94637 0.96094 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.62374 0.60444 -0.14417 -0.12397 0.11460 D6 R7 D73 D3 D33 1 -0.11202 -0.11111 0.10984 -0.09895 0.09742 RFO step: Lambda0=2.269888817D-08 Lambda=-4.89854842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02464897 RMS(Int)= 0.00034916 Iteration 2 RMS(Cart)= 0.00043985 RMS(Int)= 0.00008359 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00015 0.00000 0.00054 0.00058 2.63269 R2 2.64031 0.00056 0.00000 0.00018 0.00024 2.64055 R3 2.07946 0.00013 0.00000 0.00047 0.00047 2.07993 R4 4.08067 0.00003 0.00000 0.00013 0.00011 4.08079 R5 2.08287 0.00018 0.00000 0.00018 0.00018 2.08305 R6 2.81799 -0.00031 0.00000 -0.00145 -0.00141 2.81658 R7 2.62388 0.00408 0.00000 0.00920 0.00921 2.63309 R8 4.09578 0.00021 0.00000 -0.00341 -0.00343 4.09235 R9 2.08317 0.00027 0.00000 -0.00001 -0.00001 2.08317 R10 2.81771 -0.00039 0.00000 -0.00227 -0.00229 2.81541 R11 2.08026 0.00012 0.00000 -0.00029 -0.00029 2.07996 R12 2.06560 -0.00012 0.00000 -0.00018 -0.00018 2.06542 R13 2.66555 -0.00095 0.00000 -0.00463 -0.00476 2.66079 R14 2.81436 0.00015 0.00000 0.00005 0.00005 2.81441 R15 2.06493 -0.00011 0.00000 0.00043 0.00043 2.06536 R16 2.81634 -0.00040 0.00000 -0.00226 -0.00230 2.81405 R17 2.12160 -0.00001 0.00000 -0.00018 -0.00018 2.12142 R18 2.12719 -0.00004 0.00000 0.00079 0.00079 2.12798 R19 2.88276 -0.00179 0.00000 -0.00482 -0.00480 2.87797 R20 2.11975 -0.00009 0.00000 0.00112 0.00112 2.12087 R21 2.12858 -0.00016 0.00000 -0.00040 -0.00040 2.12817 R22 2.30578 0.00041 0.00000 0.00088 0.00088 2.30666 R23 2.66618 -0.00060 0.00000 -0.00465 -0.00460 2.66158 R24 2.30643 0.00190 0.00000 0.00004 0.00004 2.30647 R25 2.64922 0.00538 0.00000 0.01588 0.01591 2.66513 A1 2.06068 -0.00001 0.00000 0.00232 0.00223 2.06292 A2 2.10956 -0.00018 0.00000 -0.00220 -0.00216 2.10740 A3 2.09909 0.00022 0.00000 0.00101 0.00104 2.10013 A4 1.69124 0.00026 0.00000 -0.00077 -0.00074 1.69050 A5 2.09682 -0.00031 0.00000 -0.00356 -0.00353 2.09329 A6 2.08904 -0.00009 0.00000 0.00093 0.00079 2.08983 A7 1.71008 0.00008 0.00000 0.00030 0.00033 1.71041 A8 1.66376 -0.00038 0.00000 -0.00469 -0.00473 1.65903 A9 2.02612 0.00042 0.00000 0.00470 0.00480 2.03092 A10 1.68354 -0.00027 0.00000 0.00255 0.00259 1.68613 A11 2.08914 0.00042 0.00000 0.00476 0.00476 2.09390 A12 2.10409 -0.00027 0.00000 -0.00884 -0.00898 2.09512 A13 1.71244 0.00022 0.00000 0.00017 0.00019 1.71263 A14 1.64495 0.00004 0.00000 0.00682 0.00675 1.65170 A15 2.02820 -0.00015 0.00000 0.00044 0.00053 2.02873 A16 2.06560 -0.00077 0.00000 -0.00167 -0.00178 2.06382 A17 2.09983 0.00020 0.00000 0.00004 0.00010 2.09993 A18 2.10569 0.00055 0.00000 0.00102 0.00107 2.10676 A19 1.55870 0.00001 0.00000 -0.01039 -0.01038 1.54832 A20 1.88758 0.00018 0.00000 -0.00679 -0.00695 1.88062 A21 1.73157 -0.00048 0.00000 0.00957 0.00968 1.74125 A22 2.20018 -0.00059 0.00000 0.00049 0.00040 2.20059 A23 2.10012 -0.00011 0.00000 0.00386 0.00393 2.10405 A24 1.86703 0.00080 0.00000 0.00053 0.00051 1.86754 A25 1.86453 0.00023 0.00000 0.01054 0.01039 1.87492 A26 1.54259 -0.00008 0.00000 0.00083 0.00083 1.54342 A27 1.76692 -0.00030 0.00000 -0.01628 -0.01616 1.75076 A28 2.20186 -0.00031 0.00000 0.00125 0.00123 2.20308 A29 1.86353 0.00084 0.00000 0.00466 0.00469 1.86821 A30 2.10630 -0.00051 0.00000 -0.00441 -0.00443 2.10186 A31 1.91764 0.00006 0.00000 0.00254 0.00264 1.92028 A32 1.87979 0.00016 0.00000 -0.00325 -0.00308 1.87671 A33 1.98293 -0.00012 0.00000 0.00024 -0.00021 1.98272 A34 1.85663 -0.00001 0.00000 0.00052 0.00046 1.85709 A35 1.91713 -0.00011 0.00000 0.00080 0.00097 1.91811 A36 1.90506 0.00003 0.00000 -0.00095 -0.00086 1.90420 A37 1.97549 0.00122 0.00000 0.00664 0.00625 1.98174 A38 1.92757 -0.00042 0.00000 -0.00549 -0.00532 1.92225 A39 1.86953 -0.00011 0.00000 0.00457 0.00464 1.87417 A40 1.92107 -0.00058 0.00000 -0.00234 -0.00223 1.91884 A41 1.90649 -0.00042 0.00000 -0.00276 -0.00268 1.90382 A42 1.85926 0.00027 0.00000 -0.00085 -0.00090 1.85835 A43 2.35508 -0.00019 0.00000 -0.00326 -0.00322 2.35186 A44 1.90164 0.00004 0.00000 0.00146 0.00132 1.90295 A45 2.02645 0.00015 0.00000 0.00186 0.00190 2.02835 A46 2.35228 -0.00065 0.00000 0.00002 0.00008 2.35236 A47 1.90749 -0.00137 0.00000 -0.00555 -0.00575 1.90174 A48 2.02342 0.00203 0.00000 0.00557 0.00564 2.02906 A49 1.88473 -0.00030 0.00000 -0.00027 -0.00040 1.88432 D1 -1.15133 0.00003 0.00000 0.00049 0.00055 -1.15079 D2 -2.95624 -0.00014 0.00000 0.00155 0.00154 -2.95471 D3 0.59705 -0.00028 0.00000 -0.00527 -0.00527 0.59179 D4 1.81262 0.00025 0.00000 0.00783 0.00788 1.82051 D5 0.00771 0.00008 0.00000 0.00889 0.00888 0.01659 D6 -2.72217 -0.00007 0.00000 0.00207 0.00207 -2.72011 D7 0.01107 0.00000 0.00000 -0.00810 -0.00804 0.00302 D8 2.98750 -0.00005 0.00000 -0.01211 -0.01208 2.97541 D9 -2.95400 -0.00017 0.00000 -0.01505 -0.01501 -2.96901 D10 0.02243 -0.00022 0.00000 -0.01906 -0.01905 0.00339 D11 -3.07759 0.00003 0.00000 0.01764 0.01762 -3.05997 D12 0.97171 0.00061 0.00000 0.02297 0.02290 0.99462 D13 -0.97205 -0.00012 0.00000 0.02046 0.02047 -0.95158 D14 -0.95093 -0.00021 0.00000 0.01383 0.01386 -0.93707 D15 3.09838 0.00038 0.00000 0.01916 0.01914 3.11752 D16 1.15461 -0.00036 0.00000 0.01666 0.01671 1.17132 D17 1.09679 0.00015 0.00000 0.01774 0.01787 1.11467 D18 -1.13708 0.00074 0.00000 0.02308 0.02315 -1.11393 D19 -3.08085 0.00001 0.00000 0.02057 0.02072 -3.06013 D20 -0.61743 -0.00025 0.00000 0.03649 0.03649 -0.58094 D21 -2.78025 -0.00006 0.00000 0.03889 0.03891 -2.74134 D22 1.48494 -0.00010 0.00000 0.04019 0.04017 1.52510 D23 1.14665 -0.00019 0.00000 0.03298 0.03296 1.17961 D24 -1.01617 -0.00001 0.00000 0.03537 0.03538 -0.98080 D25 -3.03417 -0.00005 0.00000 0.03667 0.03663 -2.99754 D26 2.91973 -0.00023 0.00000 0.03180 0.03179 2.95152 D27 0.75691 -0.00004 0.00000 0.03420 0.03421 0.79112 D28 -1.26109 -0.00008 0.00000 0.03550 0.03547 -1.22562 D29 1.15261 -0.00017 0.00000 -0.00385 -0.00394 1.14867 D30 -1.82324 -0.00009 0.00000 0.00027 0.00021 -1.82304 D31 2.95357 0.00003 0.00000 -0.00090 -0.00092 2.95265 D32 -0.02229 0.00011 0.00000 0.00322 0.00323 -0.01905 D33 -0.57221 0.00000 0.00000 -0.01165 -0.01160 -0.58381 D34 2.73511 0.00008 0.00000 -0.00752 -0.00744 2.72767 D35 -1.03796 -0.00010 0.00000 0.02466 0.02470 -1.01326 D36 3.02075 0.00021 0.00000 0.02097 0.02099 3.04174 D37 0.90913 0.00078 0.00000 0.02672 0.02665 0.93578 D38 3.12782 -0.00051 0.00000 0.01911 0.01912 -3.13625 D39 0.90335 -0.00021 0.00000 0.01542 0.01541 0.91875 D40 -1.20828 0.00036 0.00000 0.02116 0.02107 -1.18721 D41 1.08138 -0.00041 0.00000 0.01727 0.01719 1.09857 D42 -1.14309 -0.00010 0.00000 0.01358 0.01348 -1.12962 D43 3.02847 0.00047 0.00000 0.01933 0.01914 3.04761 D44 2.65541 -0.00008 0.00000 0.04697 0.04685 2.70226 D45 -1.61237 0.00003 0.00000 0.04713 0.04707 -1.56529 D46 0.49991 0.00011 0.00000 0.04380 0.04371 0.54362 D47 0.90885 0.00025 0.00000 0.04138 0.04136 0.95021 D48 2.92425 0.00037 0.00000 0.04154 0.04159 2.96584 D49 -1.24665 0.00044 0.00000 0.03822 0.03822 -1.20843 D50 -0.85753 0.00001 0.00000 0.03759 0.03756 -0.81998 D51 1.15787 0.00013 0.00000 0.03775 0.03778 1.19565 D52 -3.01303 0.00020 0.00000 0.03442 0.03441 -2.97862 D53 0.03780 0.00021 0.00000 -0.02660 -0.02663 0.01117 D54 1.79420 0.00016 0.00000 -0.01652 -0.01661 1.77758 D55 -1.84168 0.00011 0.00000 -0.01460 -0.01470 -1.85639 D56 -1.75785 0.00035 0.00000 -0.00739 -0.00734 -1.76519 D57 -0.00145 0.00030 0.00000 0.00269 0.00268 0.00123 D58 2.64586 0.00024 0.00000 0.00461 0.00458 2.65045 D59 1.88842 0.00009 0.00000 -0.01835 -0.01835 1.87007 D60 -2.63836 0.00004 0.00000 -0.00827 -0.00833 -2.64669 D61 0.00894 -0.00002 0.00000 -0.00635 -0.00642 0.00252 D62 -1.16893 -0.00011 0.00000 -0.02796 -0.02805 -1.19698 D63 1.96692 0.00010 0.00000 -0.01477 -0.01492 1.95200 D64 0.48262 -0.00042 0.00000 -0.03364 -0.03361 0.44901 D65 -2.66471 -0.00020 0.00000 -0.02045 -0.02049 -2.68520 D66 -3.12893 -0.00036 0.00000 -0.02452 -0.02449 3.12977 D67 0.00693 -0.00015 0.00000 -0.01133 -0.01136 -0.00443 D68 1.16790 0.00003 0.00000 0.02880 0.02893 1.19682 D69 -1.97006 -0.00018 0.00000 0.01587 0.01599 -1.95407 D70 3.11574 0.00045 0.00000 0.03535 0.03532 -3.13212 D71 -0.02221 0.00024 0.00000 0.02243 0.02238 0.00017 D72 -0.48745 0.00043 0.00000 0.03888 0.03882 -0.44863 D73 2.65778 0.00023 0.00000 0.02596 0.02588 2.68366 D74 0.07689 -0.00012 0.00000 -0.05250 -0.05258 0.02430 D75 2.24326 -0.00022 0.00000 -0.05663 -0.05670 2.18656 D76 -2.00433 -0.00047 0.00000 -0.06061 -0.06061 -2.06495 D77 -2.07889 -0.00002 0.00000 -0.05661 -0.05663 -2.13553 D78 0.08748 -0.00012 0.00000 -0.06074 -0.06075 0.02673 D79 2.12307 -0.00038 0.00000 -0.06472 -0.06466 2.05841 D80 2.17494 0.00003 0.00000 -0.05715 -0.05724 2.11770 D81 -1.94187 -0.00007 0.00000 -0.06128 -0.06136 -2.00323 D82 0.09372 -0.00032 0.00000 -0.06526 -0.06527 0.02845 D83 -0.02089 0.00031 0.00000 0.02543 0.02541 0.00453 D84 3.11619 0.00047 0.00000 0.03581 0.03578 -3.13122 D85 0.02656 -0.00034 0.00000 -0.02958 -0.02951 -0.00295 D86 -3.11216 -0.00050 0.00000 -0.03978 -0.03974 3.13128 Item Value Threshold Converged? Maximum Force 0.005382 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.100801 0.001800 NO RMS Displacement 0.024647 0.001200 NO Predicted change in Energy=-2.652766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038237 0.158026 -0.137791 2 6 0 0.260825 -0.084678 0.303150 3 6 0 -0.594715 2.489399 0.186153 4 6 0 -1.478990 1.482725 -0.196136 5 1 0 -1.642033 -0.648625 -0.580706 6 1 0 -2.434985 1.729270 -0.682719 7 6 0 1.275784 0.864433 -1.349821 8 1 0 2.226006 0.527573 -0.927692 9 6 0 0.826176 2.196811 -1.421702 10 1 0 1.363680 3.079914 -1.067105 11 1 0 -0.841789 3.544838 -0.014375 12 1 0 0.699440 -1.090214 0.195509 13 6 0 0.396616 2.239423 1.269866 14 1 0 1.281081 2.919612 1.146152 15 1 0 -0.088751 2.523176 2.245548 16 6 0 0.862916 0.791699 1.347636 17 1 0 1.982907 0.746734 1.291099 18 1 0 0.576371 0.365977 2.350101 19 6 0 0.649554 0.131648 -2.485138 20 6 0 -0.081002 2.288337 -2.599053 21 8 0 0.697079 -1.016103 -2.897871 22 8 0 -0.725927 3.184166 -3.119880 23 8 0 -0.163939 1.021488 -3.213245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393161 0.000000 3 C 2.395194 2.715052 0.000000 4 C 1.397317 2.394367 1.393371 0.000000 5 H 1.100649 2.172581 3.395902 2.171895 0.000000 6 H 2.171787 3.395546 2.172401 1.100669 2.508698 7 C 2.706053 2.159459 2.915218 3.049927 3.375579 8 H 3.378727 2.398283 3.611908 3.895445 4.057779 9 C 3.046492 2.915463 2.165580 2.706607 3.859512 10 H 3.894902 3.620570 2.398890 3.374963 4.813824 11 H 3.394749 3.806568 1.102364 2.165958 4.306536 12 H 2.165344 1.102304 3.806384 3.393959 2.505994 13 C 2.893530 2.520798 1.489852 2.497930 3.990179 14 H 3.828068 3.282884 2.150649 3.388861 4.925337 15 H 3.489379 3.270476 2.120908 2.996185 4.523353 16 C 2.494478 1.490469 2.521095 2.888819 3.473875 17 H 3.393466 2.152406 3.301806 3.839047 4.311712 18 H 2.973182 2.119591 3.250082 3.457594 3.813183 19 C 2.891258 2.823554 3.773989 3.405237 3.080107 20 C 3.392984 3.764416 2.839313 2.894373 3.890539 21 O 3.465248 3.362203 4.844428 4.275370 3.312965 22 O 4.260038 4.834890 3.380795 3.465586 4.687958 23 O 3.311856 3.710669 3.727767 3.323409 3.450261 6 7 8 9 10 6 H 0.000000 7 C 3.868174 0.000000 8 H 4.819639 1.092973 0.000000 9 C 3.376368 1.408029 2.233814 0.000000 10 H 4.049919 2.235176 2.697682 1.092941 0.000000 11 H 2.506240 3.667711 4.398796 2.565122 2.487667 12 H 4.306436 2.557510 2.491830 3.665510 4.407423 13 C 3.477183 3.086469 3.332620 2.725963 2.665159 14 H 4.309388 3.233214 3.303871 2.706151 2.220591 15 H 3.835342 4.188086 4.405677 3.793723 3.659670 16 C 3.984662 2.729839 2.665500 3.105627 3.364174 17 H 4.937519 2.736482 2.242802 3.286341 3.374655 18 H 4.486070 3.798297 3.673056 4.200102 4.434254 19 C 3.913501 1.489322 2.251132 2.329590 3.348592 20 C 3.086442 2.330012 3.349034 1.489129 2.249570 21 O 4.717393 2.503552 2.932944 3.538158 4.535793 22 O 3.313209 3.538520 4.536198 2.503539 2.931077 23 O 3.473064 2.360046 3.343583 2.360369 3.343151 11 12 13 14 15 11 H 0.000000 12 H 4.889084 0.000000 13 C 2.210663 3.511756 0.000000 14 H 2.498862 4.161818 1.122605 0.000000 15 H 2.591932 4.228534 1.126079 1.800632 0.000000 16 C 3.512957 2.212627 1.522954 2.177951 2.170238 17 H 4.184800 2.494390 2.178276 2.288005 2.891105 18 H 4.207978 2.603442 2.170027 2.909838 2.259829 19 C 4.469747 2.946404 4.313554 4.621454 5.351999 20 C 2.972902 4.453457 3.898595 4.034890 4.850296 21 O 5.611136 3.094268 5.297052 5.673185 6.292757 22 O 3.128525 5.594087 4.628447 4.721981 5.443411 23 O 4.130320 4.101745 4.679303 4.969437 5.662080 16 17 18 19 20 16 C 0.000000 17 H 1.122317 0.000000 18 H 1.126182 1.801334 0.000000 19 C 3.895041 4.051681 4.841467 0.000000 20 C 4.325189 4.665784 5.349929 2.279912 0.000000 21 O 4.617356 4.723178 5.428253 1.220631 3.407937 22 O 5.311028 5.721503 6.289584 3.407744 1.220532 23 O 4.680691 4.997355 5.650538 1.408448 1.410326 21 22 23 21 O 0.000000 22 O 4.440327 0.000000 23 O 2.234410 2.236454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841917 -0.688967 1.438757 2 6 0 1.297046 -1.354817 0.302800 3 6 0 1.309948 1.360176 0.290316 4 6 0 0.850408 0.708312 1.432848 5 1 0 0.339707 -1.238283 2.249600 6 1 0 0.357623 1.270336 2.240786 7 6 0 -0.275163 -0.702206 -1.025929 8 1 0 0.147942 -1.344784 -1.802245 9 6 0 -0.279936 0.705814 -1.026429 10 1 0 0.137062 1.352876 -1.802280 11 1 0 1.165296 2.447517 0.180895 12 1 0 1.141292 -2.441460 0.202692 13 6 0 2.399307 0.755156 -0.526328 14 1 0 2.334946 1.122099 -1.585314 15 1 0 3.378657 1.132308 -0.118059 16 6 0 2.403662 -0.767638 -0.504740 17 1 0 2.369696 -1.165423 -1.553649 18 1 0 3.373175 -1.126721 -0.058211 19 6 0 -1.464673 -1.141453 -0.244772 20 6 0 -1.470030 1.138452 -0.242843 21 8 0 -1.941905 -2.223160 0.058710 22 8 0 -1.952495 2.217152 0.062657 23 8 0 -2.158139 -0.004672 0.214097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575930 0.8582491 0.6509109 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 468.6146712809 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) = -0.514909079338E-01 A.U. after 15 cycles Convg = 0.2252D-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 -0.000115511 0.000151296 -0.000162279 2 6 -0.000253012 -0.000079777 0.000186836 3 6 -0.000607944 -0.000518437 -0.000558758 4 6 0.000298658 0.000394693 0.000126535 5 1 -0.000008165 0.000012938 0.000028735 6 1 0.000026207 0.000007511 0.000024013 7 6 0.000254861 -0.000238109 -0.000104440 8 1 0.000008013 -0.000052237 0.000010702 9 6 -0.000231103 0.000517290 0.000042645 10 1 0.000052100 -0.000041698 -0.000007666 11 1 -0.000003110 -0.000035239 -0.000049377 12 1 0.000110319 -0.000004616 0.000049489 13 6 0.000325388 0.000035786 0.000360881 14 1 -0.000002572 0.000051370 0.000105084 15 1 -0.000042946 -0.000077021 0.000002858 16 6 0.000116135 -0.000022676 -0.000004723 17 1 0.000001995 0.000000725 -0.000057727 18 1 0.000074425 0.000018895 0.000027210 19 6 -0.000038672 -0.000083050 0.000013757 20 6 0.000044498 -0.000787421 -0.000267692 21 8 0.000136160 -0.000005682 -0.000035236 22 8 0.000164674 -0.000325086 -0.000053236 23 8 -0.000310399 0.001080546 0.000322392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080546 RMS 0.000251700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000939112 RMS 0.000116051 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 13 16 17 20 21 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09444 0.00023 0.00420 0.00789 0.00904 Eigenvalues --- 0.00982 0.01240 0.01486 0.01722 0.01945 Eigenvalues --- 0.02291 0.02458 0.02756 0.02786 0.03046 Eigenvalues --- 0.03232 0.03406 0.03512 0.03643 0.03747 Eigenvalues --- 0.03897 0.03971 0.04178 0.04390 0.05434 Eigenvalues --- 0.05889 0.06257 0.06535 0.06796 0.07273 Eigenvalues --- 0.07877 0.09310 0.09743 0.10110 0.10415 Eigenvalues --- 0.11543 0.13470 0.15248 0.15731 0.20160 Eigenvalues --- 0.21674 0.27919 0.29912 0.31404 0.32213 Eigenvalues --- 0.33784 0.36131 0.39094 0.39298 0.39883 Eigenvalues --- 0.39977 0.40139 0.40393 0.40619 0.40753 Eigenvalues --- 0.42920 0.44575 0.44827 0.48115 0.49451 Eigenvalues --- 0.68545 0.94654 0.96121 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.62240 0.60590 -0.14444 -0.12359 0.11444 D6 R7 D73 D3 D33 1 -0.11173 -0.11079 0.10977 -0.09964 0.09718 RFO step: Lambda0=2.751975776D-08 Lambda=-1.37317298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05215481 RMS(Int)= 0.00143284 Iteration 2 RMS(Cart)= 0.00182738 RMS(Int)= 0.00035076 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00035076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00013 0.00000 -0.00249 -0.00234 2.63036 R2 2.64055 -0.00006 0.00000 0.00120 0.00151 2.64205 R3 2.07993 -0.00002 0.00000 -0.00002 -0.00002 2.07991 R4 4.08079 0.00010 0.00000 0.00485 0.00480 4.08559 R5 2.08305 0.00004 0.00000 0.00078 0.00078 2.08384 R6 2.81658 0.00008 0.00000 0.00060 0.00058 2.81716 R7 2.63309 -0.00054 0.00000 -0.00649 -0.00635 2.62674 R8 4.09235 -0.00003 0.00000 -0.00432 -0.00444 4.08791 R9 2.08317 -0.00002 0.00000 -0.00040 -0.00040 2.08277 R10 2.81541 0.00052 0.00000 0.00670 0.00669 2.82210 R11 2.07996 -0.00003 0.00000 -0.00008 -0.00008 2.07988 R12 2.06542 0.00003 0.00000 0.00026 0.00026 2.06568 R13 2.66079 0.00018 0.00000 0.00365 0.00318 2.66397 R14 2.81441 0.00000 0.00000 0.00146 0.00140 2.81581 R15 2.06536 -0.00001 0.00000 -0.00077 -0.00077 2.06459 R16 2.81405 -0.00006 0.00000 -0.00127 -0.00133 2.81272 R17 2.12142 0.00002 0.00000 -0.00169 -0.00169 2.11973 R18 2.12798 0.00000 0.00000 0.00085 0.00085 2.12883 R19 2.87797 0.00003 0.00000 -0.00085 -0.00087 2.87710 R20 2.12087 0.00000 0.00000 0.00099 0.00099 2.12186 R21 2.12817 0.00000 0.00000 -0.00046 -0.00046 2.12771 R22 2.30666 0.00002 0.00000 -0.00122 -0.00122 2.30544 R23 2.66158 0.00021 0.00000 0.00813 0.00829 2.66987 R24 2.30647 -0.00030 0.00000 0.00025 0.00025 2.30672 R25 2.66513 -0.00094 0.00000 -0.02057 -0.02040 2.64473 A1 2.06292 0.00000 0.00000 -0.00077 -0.00122 2.06169 A2 2.10740 0.00001 0.00000 0.00040 0.00063 2.10803 A3 2.10013 -0.00001 0.00000 0.00019 0.00039 2.10052 A4 1.69050 -0.00006 0.00000 -0.00345 -0.00339 1.68712 A5 2.09329 0.00007 0.00000 0.00544 0.00557 2.09886 A6 2.08983 0.00002 0.00000 0.01415 0.01364 2.10347 A7 1.71041 -0.00002 0.00000 0.00184 0.00195 1.71236 A8 1.65903 0.00004 0.00000 -0.00951 -0.00982 1.64921 A9 2.03092 -0.00007 0.00000 -0.01525 -0.01490 2.01603 A10 1.68613 0.00006 0.00000 0.01324 0.01336 1.69949 A11 2.09390 -0.00006 0.00000 0.00371 0.00389 2.09779 A12 2.09512 0.00005 0.00000 -0.00991 -0.01061 2.08451 A13 1.71263 -0.00003 0.00000 -0.01223 -0.01205 1.70057 A14 1.65170 -0.00001 0.00000 0.01131 0.01106 1.66276 A15 2.02873 0.00001 0.00000 0.00130 0.00173 2.03046 A16 2.06382 0.00008 0.00000 -0.00208 -0.00254 2.06128 A17 2.09993 -0.00002 0.00000 -0.00043 -0.00019 2.09973 A18 2.10676 -0.00006 0.00000 0.00262 0.00285 2.10961 A19 1.54832 -0.00001 0.00000 -0.00206 -0.00169 1.54663 A20 1.88062 -0.00006 0.00000 -0.01426 -0.01514 1.86548 A21 1.74125 0.00010 0.00000 0.02718 0.02764 1.76889 A22 2.20059 0.00008 0.00000 0.00160 0.00150 2.20208 A23 2.10405 0.00004 0.00000 -0.00404 -0.00413 2.09991 A24 1.86754 -0.00013 0.00000 -0.00195 -0.00176 1.86578 A25 1.87492 -0.00001 0.00000 0.01132 0.01034 1.88526 A26 1.54342 0.00004 0.00000 0.00224 0.00264 1.54606 A27 1.75076 0.00004 0.00000 -0.02802 -0.02741 1.72335 A28 2.20308 0.00001 0.00000 -0.00530 -0.00535 2.19773 A29 1.86821 -0.00012 0.00000 -0.00290 -0.00287 1.86535 A30 2.10186 0.00008 0.00000 0.01491 0.01492 2.11678 A31 1.92028 0.00004 0.00000 0.00493 0.00566 1.92594 A32 1.87671 0.00004 0.00000 -0.00666 -0.00626 1.87045 A33 1.98272 -0.00009 0.00000 -0.00481 -0.00671 1.97601 A34 1.85709 -0.00002 0.00000 0.00218 0.00191 1.85900 A35 1.91811 0.00005 0.00000 0.00677 0.00727 1.92537 A36 1.90420 -0.00002 0.00000 -0.00237 -0.00181 1.90240 A37 1.98174 -0.00004 0.00000 0.00162 -0.00024 1.98150 A38 1.92225 0.00000 0.00000 -0.00473 -0.00425 1.91800 A39 1.87417 0.00003 0.00000 0.00495 0.00561 1.87978 A40 1.91884 0.00005 0.00000 0.00205 0.00266 1.92150 A41 1.90382 -0.00003 0.00000 -0.00088 -0.00041 1.90341 A42 1.85835 -0.00001 0.00000 -0.00324 -0.00352 1.85484 A43 2.35186 -0.00003 0.00000 0.00103 0.00114 2.35300 A44 1.90295 -0.00008 0.00000 -0.00263 -0.00289 1.90006 A45 2.02835 0.00011 0.00000 0.00154 0.00165 2.03000 A46 2.35236 0.00009 0.00000 0.00035 0.00047 2.35283 A47 1.90174 0.00026 0.00000 0.00699 0.00675 1.90848 A48 2.02906 -0.00035 0.00000 -0.00735 -0.00723 2.02183 A49 1.88432 0.00006 0.00000 0.00043 0.00039 1.88472 D1 -1.15079 -0.00002 0.00000 -0.00266 -0.00233 -1.15312 D2 -2.95471 0.00002 0.00000 -0.00412 -0.00398 -2.95868 D3 0.59179 0.00000 0.00000 -0.01276 -0.01298 0.57881 D4 1.82051 0.00000 0.00000 -0.00387 -0.00360 1.81690 D5 0.01659 0.00004 0.00000 -0.00532 -0.00524 0.01134 D6 -2.72011 0.00001 0.00000 -0.01397 -0.01425 -2.73435 D7 0.00302 0.00001 0.00000 -0.01531 -0.01531 -0.01229 D8 2.97541 0.00002 0.00000 -0.01426 -0.01427 2.96114 D9 -2.96901 -0.00001 0.00000 -0.01413 -0.01408 -2.98308 D10 0.00339 0.00000 0.00000 -0.01308 -0.01303 -0.00965 D11 -3.05997 -0.00001 0.00000 0.05484 0.05470 -3.00527 D12 0.99462 -0.00007 0.00000 0.05704 0.05692 1.05154 D13 -0.95158 0.00004 0.00000 0.05242 0.05245 -0.89913 D14 -0.93707 0.00005 0.00000 0.06006 0.06010 -0.87697 D15 3.11752 -0.00002 0.00000 0.06226 0.06232 -3.10334 D16 1.17132 0.00010 0.00000 0.05764 0.05785 1.22917 D17 1.11467 -0.00002 0.00000 0.04281 0.04319 1.15786 D18 -1.11393 -0.00009 0.00000 0.04501 0.04542 -1.06851 D19 -3.06013 0.00003 0.00000 0.04039 0.04095 -3.01918 D20 -0.58094 0.00010 0.00000 0.08161 0.08178 -0.49916 D21 -2.74134 0.00006 0.00000 0.08138 0.08173 -2.65962 D22 1.52510 0.00005 0.00000 0.08494 0.08502 1.61012 D23 1.17961 0.00005 0.00000 0.07472 0.07451 1.25411 D24 -0.98080 0.00002 0.00000 0.07448 0.07445 -0.90634 D25 -2.99754 0.00001 0.00000 0.07804 0.07774 -2.91979 D26 2.95152 0.00004 0.00000 0.06890 0.06894 3.02046 D27 0.79112 0.00000 0.00000 0.06867 0.06889 0.86001 D28 -1.22562 0.00000 0.00000 0.07223 0.07218 -1.15345 D29 1.14867 0.00003 0.00000 -0.00333 -0.00363 1.14504 D30 -1.82304 0.00002 0.00000 -0.00408 -0.00437 -1.82740 D31 2.95265 0.00002 0.00000 -0.00863 -0.00856 2.94409 D32 -0.01905 0.00000 0.00000 -0.00938 -0.00930 -0.02835 D33 -0.58381 0.00000 0.00000 -0.02252 -0.02226 -0.60607 D34 2.72767 -0.00001 0.00000 -0.02327 -0.02300 2.70467 D35 -1.01326 -0.00001 0.00000 0.05661 0.05676 -0.95650 D36 3.04174 -0.00003 0.00000 0.05908 0.05928 3.10102 D37 0.93578 -0.00012 0.00000 0.04557 0.04558 0.98136 D38 -3.13625 0.00006 0.00000 0.05235 0.05233 -3.08392 D39 0.91875 0.00003 0.00000 0.05482 0.05485 0.97360 D40 -1.18721 -0.00006 0.00000 0.04131 0.04114 -1.14606 D41 1.09857 0.00005 0.00000 0.05075 0.05039 1.14896 D42 -1.12962 0.00003 0.00000 0.05322 0.05291 -1.07671 D43 3.04761 -0.00006 0.00000 0.03971 0.03921 3.08682 D44 2.70226 0.00005 0.00000 0.09966 0.09943 2.80169 D45 -1.56529 0.00007 0.00000 0.10114 0.10116 -1.46413 D46 0.54362 0.00003 0.00000 0.09049 0.09045 0.63407 D47 0.95021 -0.00002 0.00000 0.07922 0.07930 1.02951 D48 2.96584 0.00000 0.00000 0.08070 0.08103 3.04687 D49 -1.20843 -0.00004 0.00000 0.07005 0.07032 -1.13811 D50 -0.81998 0.00002 0.00000 0.08693 0.08685 -0.73312 D51 1.19565 0.00004 0.00000 0.08841 0.08859 1.28424 D52 -2.97862 0.00000 0.00000 0.07776 0.07787 -2.90075 D53 0.01117 -0.00005 0.00000 -0.06594 -0.06578 -0.05461 D54 1.77758 -0.00001 0.00000 -0.05628 -0.05647 1.72112 D55 -1.85639 -0.00005 0.00000 -0.03783 -0.03792 -1.89430 D56 -1.76519 -0.00003 0.00000 -0.05240 -0.05202 -1.81720 D57 0.00123 0.00001 0.00000 -0.04274 -0.04270 -0.04147 D58 2.65045 -0.00003 0.00000 -0.02429 -0.02415 2.62629 D59 1.87007 -0.00002 0.00000 -0.04199 -0.04166 1.82841 D60 -2.64669 0.00003 0.00000 -0.03234 -0.03235 -2.67904 D61 0.00252 -0.00001 0.00000 -0.01389 -0.01380 -0.01128 D62 -1.19698 -0.00010 0.00000 -0.01633 -0.01684 -1.21382 D63 1.95200 -0.00008 0.00000 -0.00576 -0.00631 1.94569 D64 0.44901 -0.00003 0.00000 -0.00321 -0.00309 0.44592 D65 -2.68520 -0.00002 0.00000 0.00736 0.00744 -2.67776 D66 3.12977 -0.00003 0.00000 -0.01104 -0.01085 3.11892 D67 -0.00443 -0.00002 0.00000 -0.00048 -0.00032 -0.00476 D68 1.19682 0.00007 0.00000 0.02463 0.02503 1.22186 D69 -1.95407 0.00007 0.00000 0.02381 0.02437 -1.92970 D70 -3.13212 0.00004 0.00000 0.02477 0.02455 -3.10757 D71 0.00017 0.00004 0.00000 0.02395 0.02389 0.02405 D72 -0.44863 -0.00001 0.00000 0.03549 0.03552 -0.41312 D73 2.68366 -0.00002 0.00000 0.03467 0.03485 2.71851 D74 0.02430 -0.00003 0.00000 -0.11266 -0.11244 -0.08814 D75 2.18656 -0.00002 0.00000 -0.11612 -0.11616 2.07041 D76 -2.06495 -0.00002 0.00000 -0.11937 -0.11912 -2.18407 D77 -2.13553 -0.00005 0.00000 -0.12083 -0.12054 -2.25607 D78 0.02673 -0.00004 0.00000 -0.12429 -0.12426 -0.09752 D79 2.05841 -0.00004 0.00000 -0.12754 -0.12722 1.93119 D80 2.11770 -0.00004 0.00000 -0.12592 -0.12593 1.99177 D81 -2.00323 -0.00003 0.00000 -0.12938 -0.12964 -2.13287 D82 0.02845 -0.00003 0.00000 -0.13263 -0.13261 -0.10416 D83 0.00453 0.00004 0.00000 0.01553 0.01532 0.01985 D84 -3.13122 0.00005 0.00000 0.02390 0.02365 -3.10757 D85 -0.00295 -0.00005 0.00000 -0.02420 -0.02406 -0.02701 D86 3.13128 -0.00005 0.00000 -0.02482 -0.02455 3.10673 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.219324 0.001800 NO RMS Displacement 0.052147 0.001200 NO Predicted change in Energy=-9.244616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034740 0.146721 -0.116880 2 6 0 0.265086 -0.080050 0.326380 3 6 0 -0.600293 2.481729 0.160106 4 6 0 -1.478097 1.469418 -0.209774 5 1 0 -1.637633 -0.672724 -0.536921 6 1 0 -2.429425 1.702336 -0.711867 7 6 0 1.267435 0.824288 -1.362324 8 1 0 2.215322 0.451602 -0.965458 9 6 0 0.857152 2.172194 -1.408208 10 1 0 1.416820 3.026125 -1.019365 11 1 0 -0.837446 3.532957 -0.071024 12 1 0 0.710249 -1.086103 0.251036 13 6 0 0.355853 2.249815 1.283592 14 1 0 1.203564 2.982584 1.231878 15 1 0 -0.196963 2.466759 2.240876 16 6 0 0.890787 0.825214 1.332070 17 1 0 2.006135 0.827344 1.202580 18 1 0 0.692432 0.392557 2.352460 19 6 0 0.604752 0.130708 -2.502535 20 6 0 -0.044012 2.309758 -2.584807 21 8 0 0.617725 -1.007516 -2.941442 22 8 0 -0.645930 3.236302 -3.103683 23 8 0 -0.190706 1.063608 -3.204707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391924 0.000000 3 C 2.391177 2.709104 0.000000 4 C 1.398114 2.393115 1.390009 0.000000 5 H 1.100639 2.171840 3.393007 2.172844 0.000000 6 H 2.172348 3.393413 2.171063 1.100624 2.509672 7 C 2.703745 2.162002 2.924604 3.046721 3.370720 8 H 3.372823 2.398941 3.649109 3.904913 4.036460 9 C 3.057666 2.903780 2.163230 2.717264 3.882866 10 H 3.887878 3.575730 2.399221 3.385161 4.821195 11 H 3.392289 3.798333 1.102154 2.165151 4.306404 12 H 2.167996 1.102719 3.802002 3.395864 2.510838 13 C 2.884107 2.520470 1.493392 2.490488 3.978629 14 H 3.856328 3.328723 2.157185 3.399902 4.956039 15 H 3.412251 3.219475 2.119553 2.939673 4.432611 16 C 2.503490 1.490778 2.518106 2.898946 3.482794 17 H 3.383953 2.149963 3.258406 3.814036 4.307332 18 H 3.023442 2.123908 3.292749 3.526453 3.861677 19 C 2.894744 2.857018 3.750879 3.374486 3.088273 20 C 3.427963 3.779118 2.805988 2.898888 3.953310 21 O 3.470022 3.415144 4.824728 4.241424 3.313675 22 O 4.314820 4.857311 3.350191 3.491287 4.780400 23 O 3.329827 3.739555 3.674343 3.285069 3.496502 6 7 8 9 10 6 H 0.000000 7 C 3.854975 0.000000 8 H 4.816878 1.093109 0.000000 9 C 3.392233 1.409712 2.236311 0.000000 10 H 4.079286 2.233389 2.696049 1.092532 0.000000 11 H 2.509233 3.665361 4.428787 2.551745 2.497588 12 H 4.308147 2.561832 2.471768 3.659395 4.361604 13 C 3.469779 3.140698 3.427743 2.739180 2.651777 14 H 4.314601 3.375234 3.501115 2.783304 2.261740 15 H 3.779804 4.221993 4.490050 3.809690 3.680538 16 C 3.996352 2.720593 2.678174 3.053622 3.263429 17 H 4.909675 2.669161 2.210279 3.153568 3.181033 18 H 4.566357 3.783734 3.651200 4.163756 4.339311 19 C 3.857815 1.490061 2.249336 2.330005 3.353012 20 C 3.093066 2.328300 3.343594 1.488425 2.257836 21 O 4.647518 2.504245 2.930163 3.538176 4.539074 22 O 3.354801 3.537104 4.529163 2.503241 2.939982 23 O 3.410878 2.361741 3.343315 2.356773 3.348333 11 12 13 14 15 11 H 0.000000 12 H 4.882090 0.000000 13 C 2.214814 3.510003 0.000000 14 H 2.483180 4.214217 1.121712 0.000000 15 H 2.625239 4.171969 1.126527 1.801563 0.000000 16 C 3.505329 2.203262 1.522495 2.182226 2.168823 17 H 4.126543 2.499207 2.180233 2.300007 2.935877 18 H 4.251578 2.569580 2.169141 2.867960 2.259598 19 C 4.423515 3.012294 4.345955 4.736835 5.347881 20 C 2.906005 4.488072 3.889473 4.071391 4.830659 21 O 5.565314 3.194786 5.341320 5.803508 6.292116 22 O 3.053147 5.637069 4.607049 4.720390 5.418309 23 O 4.041773 4.168349 4.674467 5.030879 5.623455 16 17 18 19 20 16 C 0.000000 17 H 1.122842 0.000000 18 H 1.125937 1.799189 0.000000 19 C 3.907474 4.022071 4.862842 0.000000 20 C 4.291811 4.554663 5.347393 2.275065 0.000000 21 O 4.657936 4.739970 5.476421 1.219984 3.401380 22 O 5.277380 5.601823 6.296633 3.401514 1.220664 23 O 4.669989 4.930122 5.666776 1.412834 1.399530 21 22 23 21 O 0.000000 22 O 4.430929 0.000000 23 O 2.238843 2.222169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865207 -0.750522 1.417526 2 6 0 1.323129 -1.366520 0.256361 3 6 0 1.283510 1.341098 0.336841 4 6 0 0.837796 0.646807 1.455512 5 1 0 0.386349 -1.338073 2.215576 6 1 0 0.329094 1.170135 2.279359 7 6 0 -0.289346 -0.712996 -1.027026 8 1 0 0.106325 -1.363838 -1.811077 9 6 0 -0.267683 0.696550 -1.026214 10 1 0 0.181046 1.331122 -1.794059 11 1 0 1.107226 2.425667 0.250961 12 1 0 1.200601 -2.453739 0.118771 13 6 0 2.412619 0.787555 -0.468716 14 1 0 2.421016 1.243677 -1.493470 15 1 0 3.368383 1.109783 0.033029 16 6 0 2.391917 -0.731657 -0.566476 17 1 0 2.287100 -1.047826 -1.638774 18 1 0 3.381575 -1.136286 -0.213510 19 6 0 -1.481213 -1.128378 -0.235071 20 6 0 -1.453958 1.146487 -0.247936 21 8 0 -1.983547 -2.198769 0.065404 22 8 0 -1.932476 2.231795 0.040417 23 8 0 -2.146548 0.028078 0.229728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598181 0.8563791 0.6509857 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 468.6507235120 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) = -0.512159870776E-01 A.U. after 15 cycles Convg = 0.4465D-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 -0.000294688 0.000238069 -0.000006978 2 6 0.001478740 -0.001311538 0.000635042 3 6 0.002813330 0.002886428 0.002938762 4 6 -0.001775068 -0.002498314 -0.001269900 5 1 0.000035554 0.000036651 0.000072046 6 1 0.000002218 -0.000036721 -0.000157933 7 6 -0.000473901 0.001442976 -0.000386560 8 1 -0.000238277 -0.000094641 0.000195960 9 6 0.000782372 -0.001997939 0.000527097 10 1 -0.000048062 0.000311261 -0.000655749 11 1 -0.000266115 0.000147408 0.000236235 12 1 -0.000650544 -0.000218158 -0.000579864 13 6 -0.001417575 0.000054914 -0.001543034 14 1 0.000167610 -0.000408703 -0.000393753 15 1 0.000218769 0.000242661 -0.000086263 16 6 0.000010021 0.000397814 0.000369822 17 1 -0.000054579 0.000234589 0.000113181 18 1 -0.000264218 -0.000046370 -0.000061302 19 6 -0.000114195 0.000952920 -0.000203389 20 6 -0.000039772 0.005687213 0.002254679 21 8 -0.000549608 0.000240694 -0.000093547 22 8 -0.000835762 0.002921722 0.000117793 23 8 0.001513752 -0.009182935 -0.002022343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182935 RMS 0.001673834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007543440 RMS 0.000804120 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 13 14 16 17 21 24 25 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 --- -0.09395 -0.00016 0.00260 0.00679 0.00850 Eigenvalues --- 0.01010 0.01235 0.01371 0.01660 0.01953 Eigenvalues --- 0.02311 0.02452 0.02718 0.02767 0.03057 Eigenvalues --- 0.03215 0.03404 0.03506 0.03593 0.03731 Eigenvalues --- 0.03877 0.04016 0.04228 0.04376 0.04980 Eigenvalues --- 0.05946 0.06322 0.06530 0.06825 0.07306 Eigenvalues --- 0.07748 0.09194 0.09742 0.10105 0.10465 Eigenvalues --- 0.11517 0.13429 0.15231 0.15533 0.20215 Eigenvalues --- 0.22514 0.28020 0.29935 0.31360 0.32180 Eigenvalues --- 0.33704 0.36185 0.39009 0.39302 0.39881 Eigenvalues --- 0.40013 0.40139 0.40386 0.40615 0.40749 Eigenvalues --- 0.42895 0.44568 0.44791 0.48058 0.49209 Eigenvalues --- 0.68379 0.94684 0.96150 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61438 -0.61391 0.14488 0.12681 -0.11502 D73 R7 D6 D33 D46 1 -0.11340 0.11160 0.11154 -0.09851 0.09684 RFO step: Lambda0=6.934247838D-07 Lambda=-7.34451662D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.06562521 RMS(Int)= 0.00361632 Iteration 2 RMS(Cart)= 0.00393312 RMS(Int)= 0.00108629 Iteration 3 RMS(Cart)= 0.00001951 RMS(Int)= 0.00108610 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63036 0.00054 0.00000 -0.00241 -0.00244 2.62792 R2 2.64205 0.00004 0.00000 -0.00313 -0.00295 2.63911 R3 2.07991 -0.00007 0.00000 0.00013 0.00013 2.08004 R4 4.08559 0.00018 0.00000 0.13016 0.12968 4.21528 R5 2.08384 -0.00002 0.00000 -0.00193 -0.00193 2.08190 R6 2.81716 0.00035 0.00000 -0.00032 -0.00042 2.81674 R7 2.62674 0.00311 0.00000 0.02003 0.02025 2.64699 R8 4.08791 0.00036 0.00000 -0.14508 -0.14478 3.94313 R9 2.08277 0.00015 0.00000 0.00310 0.00310 2.08587 R10 2.82210 -0.00194 0.00000 -0.02602 -0.02563 2.79647 R11 2.07988 0.00006 0.00000 -0.00053 -0.00053 2.07935 R12 2.06568 -0.00010 0.00000 -0.00404 -0.00404 2.06164 R13 2.66397 -0.00010 0.00000 0.00241 0.00172 2.66569 R14 2.81581 0.00007 0.00000 -0.01350 -0.01367 2.80214 R15 2.06459 -0.00001 0.00000 0.00455 0.00455 2.06914 R16 2.81272 0.00040 0.00000 0.01677 0.01671 2.82942 R17 2.11973 -0.00012 0.00000 0.00181 0.00181 2.12154 R18 2.12883 -0.00013 0.00000 -0.00224 -0.00224 2.12659 R19 2.87710 0.00005 0.00000 0.00978 0.00976 2.88686 R20 2.12186 -0.00007 0.00000 0.00268 0.00268 2.12454 R21 2.12771 0.00001 0.00000 -0.00175 -0.00175 2.12597 R22 2.30544 -0.00020 0.00000 0.00343 0.00343 2.30887 R23 2.66987 -0.00201 0.00000 -0.03305 -0.03278 2.63709 R24 2.30672 0.00258 0.00000 -0.00082 -0.00082 2.30590 R25 2.64473 0.00754 0.00000 0.07832 0.07864 2.72337 A1 2.06169 0.00016 0.00000 0.01477 0.01383 2.07553 A2 2.10803 -0.00010 0.00000 -0.00514 -0.00494 2.10309 A3 2.10052 -0.00005 0.00000 -0.00623 -0.00570 2.09483 A4 1.68712 -0.00004 0.00000 -0.05053 -0.04856 1.63856 A5 2.09886 -0.00031 0.00000 -0.02485 -0.02472 2.07414 A6 2.10347 -0.00020 0.00000 0.03334 0.02817 2.13165 A7 1.71236 0.00015 0.00000 0.05657 0.05681 1.76917 A8 1.64921 -0.00019 0.00000 -0.07537 -0.07541 1.57380 A9 2.01603 0.00055 0.00000 0.01884 0.02081 2.03684 A10 1.69949 -0.00035 0.00000 -0.00328 -0.00237 1.69712 A11 2.09779 0.00017 0.00000 -0.02332 -0.02317 2.07463 A12 2.08451 -0.00017 0.00000 -0.00933 -0.01097 2.07354 A13 1.70057 0.00015 0.00000 0.00824 0.00757 1.70815 A14 1.66276 0.00010 0.00000 0.03444 0.03395 1.69671 A15 2.03046 0.00004 0.00000 0.01755 0.01813 2.04859 A16 2.06128 -0.00039 0.00000 -0.00551 -0.00615 2.05513 A17 2.09973 0.00015 0.00000 0.00956 0.00981 2.10954 A18 2.10961 0.00024 0.00000 -0.00230 -0.00189 2.10772 A19 1.54663 -0.00003 0.00000 -0.03356 -0.03315 1.51348 A20 1.86548 0.00029 0.00000 -0.02960 -0.03026 1.83522 A21 1.76889 -0.00057 0.00000 0.01415 0.01502 1.78392 A22 2.20208 -0.00028 0.00000 0.02329 0.02197 2.22405 A23 2.09991 -0.00040 0.00000 -0.00861 -0.00875 2.09116 A24 1.86578 0.00077 0.00000 0.01142 0.01137 1.87714 A25 1.88526 0.00002 0.00000 0.03633 0.03563 1.92089 A26 1.54606 0.00009 0.00000 0.08340 0.08354 1.62959 A27 1.72335 -0.00032 0.00000 -0.05508 -0.05435 1.66901 A28 2.19773 -0.00005 0.00000 -0.01457 -0.01892 2.17881 A29 1.86535 0.00067 0.00000 -0.00110 -0.00077 1.86458 A30 2.11678 -0.00058 0.00000 -0.02167 -0.02118 2.09560 A31 1.92594 -0.00014 0.00000 -0.00656 -0.00540 1.92054 A32 1.87045 -0.00016 0.00000 0.00388 0.00527 1.87572 A33 1.97601 0.00056 0.00000 0.00511 0.00025 1.97626 A34 1.85900 0.00015 0.00000 0.01174 0.01117 1.87017 A35 1.92537 -0.00036 0.00000 -0.02654 -0.02493 1.90045 A36 1.90240 -0.00007 0.00000 0.01426 0.01536 1.91776 A37 1.98150 0.00015 0.00000 -0.00285 -0.00799 1.97351 A38 1.91800 0.00011 0.00000 -0.00092 0.00054 1.91854 A39 1.87978 -0.00012 0.00000 0.00887 0.01011 1.88988 A40 1.92150 -0.00032 0.00000 -0.01998 -0.01904 1.90247 A41 1.90341 0.00009 0.00000 0.02551 0.02749 1.93090 A42 1.85484 0.00009 0.00000 -0.01011 -0.01070 1.84414 A43 2.35300 0.00015 0.00000 -0.00008 0.00002 2.35301 A44 1.90006 0.00081 0.00000 0.01447 0.01370 1.91376 A45 2.03000 -0.00096 0.00000 -0.01491 -0.01478 2.01522 A46 2.35283 -0.00090 0.00000 -0.00879 -0.00860 2.34423 A47 1.90848 -0.00190 0.00000 -0.02163 -0.02211 1.88638 A48 2.02183 0.00280 0.00000 0.03030 0.03048 2.05231 A49 1.88472 -0.00034 0.00000 -0.00372 -0.00389 1.88082 D1 -1.15312 0.00009 0.00000 0.01816 0.01856 -1.13457 D2 -2.95868 0.00002 0.00000 -0.01078 -0.01267 -2.97135 D3 0.57881 -0.00020 0.00000 -0.09481 -0.09638 0.48243 D4 1.81690 0.00011 0.00000 0.03989 0.04067 1.85757 D5 0.01134 0.00004 0.00000 0.01095 0.00944 0.02078 D6 -2.73435 -0.00019 0.00000 -0.07308 -0.07427 -2.80862 D7 -0.01229 -0.00008 0.00000 -0.00463 -0.00556 -0.01785 D8 2.96114 -0.00003 0.00000 0.00673 0.00645 2.96760 D9 -2.98308 -0.00009 0.00000 -0.02636 -0.02763 -3.01071 D10 -0.00965 -0.00004 0.00000 -0.01500 -0.01562 -0.02526 D11 -3.00527 0.00003 0.00000 0.02929 0.03070 -2.97457 D12 1.05154 0.00028 0.00000 0.02273 0.02369 1.07523 D13 -0.89913 -0.00044 0.00000 0.01441 0.01564 -0.88349 D14 -0.87697 -0.00027 0.00000 0.00421 0.00465 -0.87232 D15 -3.10334 -0.00002 0.00000 -0.00235 -0.00237 -3.10571 D16 1.22917 -0.00073 0.00000 -0.01067 -0.01042 1.21876 D17 1.15786 0.00028 0.00000 0.01751 0.01742 1.17528 D18 -1.06851 0.00053 0.00000 0.01095 0.01041 -1.05810 D19 -3.01918 -0.00019 0.00000 0.00263 0.00236 -3.01682 D20 -0.49916 -0.00013 0.00000 0.19369 0.19370 -0.30546 D21 -2.65962 0.00010 0.00000 0.22266 0.22372 -2.43590 D22 1.61012 -0.00001 0.00000 0.23024 0.23055 1.84067 D23 1.25411 -0.00034 0.00000 0.09428 0.09316 1.34727 D24 -0.90634 -0.00010 0.00000 0.12324 0.12318 -0.78316 D25 -2.91979 -0.00021 0.00000 0.13083 0.13001 -2.78978 D26 3.02046 -0.00017 0.00000 0.12318 0.12159 -3.14113 D27 0.86001 0.00006 0.00000 0.15215 0.15161 1.01161 D28 -1.15345 -0.00005 0.00000 0.15973 0.15844 -0.99500 D29 1.14504 0.00006 0.00000 0.03898 0.03911 1.18415 D30 -1.82740 0.00002 0.00000 0.02637 0.02593 -1.80147 D31 2.94409 0.00006 0.00000 0.04046 0.04048 2.98457 D32 -0.02835 0.00002 0.00000 0.02784 0.02731 -0.00105 D33 -0.60607 0.00019 0.00000 0.00277 0.00345 -0.60262 D34 2.70467 0.00015 0.00000 -0.00985 -0.00972 2.69495 D35 -0.95650 -0.00006 0.00000 0.01437 0.01548 -0.94102 D36 3.10102 -0.00004 0.00000 -0.01053 -0.01207 3.08894 D37 0.98136 0.00055 0.00000 0.00125 0.00144 0.98280 D38 -3.08392 -0.00019 0.00000 0.03736 0.03826 -3.04566 D39 0.97360 -0.00017 0.00000 0.01245 0.01071 0.98431 D40 -1.14606 0.00042 0.00000 0.02423 0.02423 -1.12183 D41 1.14896 -0.00027 0.00000 0.01127 0.01096 1.15992 D42 -1.07671 -0.00026 0.00000 -0.01364 -0.01659 -1.09330 D43 3.08682 0.00034 0.00000 -0.00186 -0.00308 3.08374 D44 2.80169 -0.00038 0.00000 0.06607 0.06579 2.86748 D45 -1.46413 -0.00037 0.00000 0.07876 0.07917 -1.38496 D46 0.63407 -0.00022 0.00000 0.10226 0.10219 0.73626 D47 1.02951 0.00000 0.00000 0.05136 0.05096 1.08047 D48 3.04687 0.00002 0.00000 0.06406 0.06435 3.11122 D49 -1.13811 0.00016 0.00000 0.08756 0.08736 -1.05075 D50 -0.73312 -0.00022 0.00000 0.02072 0.02000 -0.71313 D51 1.28424 -0.00021 0.00000 0.03341 0.03339 1.31762 D52 -2.90075 -0.00006 0.00000 0.05692 0.05640 -2.84435 D53 -0.05461 0.00017 0.00000 -0.02729 -0.02775 -0.08237 D54 1.72112 0.00027 0.00000 0.10559 0.10398 1.82509 D55 -1.89430 0.00023 0.00000 0.02054 0.01982 -1.87449 D56 -1.81720 0.00010 0.00000 0.03024 0.03115 -1.78605 D57 -0.04147 0.00021 0.00000 0.16311 0.16288 0.12141 D58 2.62629 0.00017 0.00000 0.07807 0.07872 2.70501 D59 1.82841 -0.00003 0.00000 -0.01895 -0.01903 1.80938 D60 -2.67904 0.00007 0.00000 0.11393 0.11270 -2.56634 D61 -0.01128 0.00004 0.00000 0.02888 0.02854 0.01726 D62 -1.21382 0.00041 0.00000 -0.10744 -0.10799 -1.32181 D63 1.94569 0.00035 0.00000 -0.06856 -0.06926 1.87643 D64 0.44592 -0.00007 0.00000 -0.14086 -0.14044 0.30548 D65 -2.67776 -0.00013 0.00000 -0.10198 -0.10171 -2.77947 D66 3.11892 0.00006 0.00000 -0.08455 -0.08475 3.03417 D67 -0.00476 0.00001 0.00000 -0.04567 -0.04602 -0.05078 D68 1.22186 -0.00017 0.00000 -0.00488 -0.00464 1.21722 D69 -1.92970 -0.00024 0.00000 -0.02156 -0.02135 -1.95106 D70 -3.10757 -0.00008 0.00000 0.01275 0.01291 -3.09467 D71 0.02405 -0.00015 0.00000 -0.00392 -0.00381 0.02024 D72 -0.41312 0.00004 0.00000 -0.06553 -0.06606 -0.47918 D73 2.71851 -0.00003 0.00000 -0.08220 -0.08278 2.63573 D74 -0.08814 0.00003 0.00000 -0.18684 -0.18674 -0.27487 D75 2.07041 0.00004 0.00000 -0.20545 -0.20587 1.86454 D76 -2.18407 0.00002 0.00000 -0.21420 -0.21402 -2.39808 D77 -2.25607 0.00008 0.00000 -0.16154 -0.16120 -2.41727 D78 -0.09752 0.00008 0.00000 -0.18016 -0.18034 -0.27786 D79 1.93119 0.00007 0.00000 -0.18890 -0.18848 1.74270 D80 1.99177 0.00014 0.00000 -0.16896 -0.16921 1.82256 D81 -2.13287 0.00015 0.00000 -0.18758 -0.18835 -2.32121 D82 -0.10416 0.00013 0.00000 -0.19632 -0.19649 -0.30065 D83 0.01985 -0.00010 0.00000 0.04328 0.04320 0.06305 D84 -3.10757 -0.00016 0.00000 0.07395 0.07352 -3.03405 D85 -0.02701 0.00016 0.00000 -0.02488 -0.02470 -0.05170 D86 3.10673 0.00009 0.00000 -0.03820 -0.03838 3.06835 Item Value Threshold Converged? Maximum Force 0.007543 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.368171 0.001800 NO RMS Displacement 0.066671 0.001200 NO Predicted change in Energy=-5.992537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045074 0.150164 -0.115887 2 6 0 0.224757 -0.105182 0.390266 3 6 0 -0.566904 2.484561 0.120815 4 6 0 -1.457165 1.475749 -0.268760 5 1 0 -1.659630 -0.667929 -0.521603 6 1 0 -2.381748 1.720335 -0.812897 7 6 0 1.269858 0.808554 -1.355744 8 1 0 2.190381 0.394762 -0.941460 9 6 0 0.864139 2.159552 -1.362576 10 1 0 1.485338 3.000825 -1.038126 11 1 0 -0.807255 3.532715 -0.128115 12 1 0 0.611609 -1.136268 0.359605 13 6 0 0.314997 2.246720 1.285106 14 1 0 1.147160 3.000203 1.297652 15 1 0 -0.298528 2.414351 2.213482 16 6 0 0.918172 0.843359 1.307438 17 1 0 2.007814 0.908905 1.038474 18 1 0 0.887259 0.415082 2.347283 19 6 0 0.610503 0.137822 -2.502109 20 6 0 -0.078457 2.323357 -2.514308 21 8 0 0.681078 -0.972544 -3.006985 22 8 0 -0.679574 3.269749 -2.995937 23 8 0 -0.230662 1.040786 -3.153633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390634 0.000000 3 C 2.394595 2.721415 0.000000 4 C 1.396554 2.400524 1.400726 0.000000 5 H 1.100709 2.167741 3.397785 2.168013 0.000000 6 H 2.176685 3.402055 2.179339 1.100346 2.511994 7 C 2.707329 2.230628 2.891871 3.010537 3.384921 8 H 3.348070 2.426338 3.619158 3.863373 4.015990 9 C 3.039239 2.934329 2.086615 2.655649 3.882177 10 H 3.921706 3.643713 2.412751 3.402367 4.859772 11 H 3.390923 3.816813 1.103794 2.161776 4.304276 12 H 2.150720 1.101695 3.815273 3.390766 2.480805 13 C 2.864982 2.518000 1.479828 2.479809 3.957086 14 H 3.863509 3.364162 2.142159 3.400016 4.964166 15 H 3.333142 3.153726 2.110974 2.895676 4.339786 16 C 2.522045 1.490557 2.511388 2.920024 3.503491 17 H 3.350876 2.151242 3.154990 3.746498 4.286070 18 H 3.141863 2.130610 3.369643 3.669471 3.986234 19 C 2.904332 2.928086 3.711226 3.324628 3.118516 20 C 3.377802 3.798196 2.684854 2.767989 3.926676 21 O 3.549440 3.535798 4.826196 4.250188 3.427657 22 O 4.261465 4.865629 3.216109 3.355679 4.752699 23 O 3.268696 3.752315 3.594378 3.164806 3.448078 6 7 8 9 10 6 H 0.000000 7 C 3.802664 0.000000 8 H 4.762147 1.090971 0.000000 9 C 3.321272 1.410621 2.247385 0.000000 10 H 4.079797 2.225616 2.701480 1.094941 0.000000 11 H 2.496533 3.639028 4.415212 2.490588 2.523293 12 H 4.300596 2.675452 2.555258 3.727212 4.453380 13 C 3.457041 3.155023 3.450277 2.705434 2.708464 14 H 4.306468 3.443674 3.590300 2.804212 2.360132 15 H 3.739042 4.216372 4.497451 3.768940 3.754874 16 C 4.019251 2.686528 2.622460 2.977291 3.236975 17 H 4.832623 2.507375 2.053732 2.938903 2.993556 18 H 4.730416 3.743475 3.537565 4.099605 4.301716 19 C 3.783035 1.482830 2.235545 2.334579 3.332472 20 C 2.926361 2.335562 3.367633 1.497266 2.254668 21 O 4.631040 2.499114 2.900676 3.542262 4.506763 22 O 3.172341 3.542316 4.552260 2.506682 2.931243 23 O 3.250847 2.353273 3.342530 2.378678 3.355857 11 12 13 14 15 11 H 0.000000 12 H 4.904125 0.000000 13 C 2.215948 3.519821 0.000000 14 H 2.477118 4.275177 1.122670 0.000000 15 H 2.644356 4.107567 1.125342 1.808861 0.000000 16 C 3.502934 2.216143 1.527659 2.168987 2.183870 17 H 4.021184 2.567681 2.171682 2.276274 2.994365 18 H 4.326501 2.536441 2.193309 2.802164 2.328320 19 C 4.378491 3.132525 4.344856 4.787422 5.314670 20 C 2.772654 4.550227 3.820500 4.060947 4.733783 21 O 5.549810 3.371285 5.377706 5.876211 6.299521 22 O 2.882682 5.686809 4.512547 4.673812 5.292914 23 O 3.961809 4.218035 4.631892 5.054863 5.540506 16 17 18 19 20 16 C 0.000000 17 H 1.124259 0.000000 18 H 1.125013 1.792340 0.000000 19 C 3.886527 3.883655 4.865190 0.000000 20 C 4.217749 4.356083 5.311232 2.291589 0.000000 21 O 4.687000 4.654656 5.534998 1.221799 3.417981 22 O 5.192225 5.391856 6.257323 3.423030 1.220232 23 O 4.610852 4.754149 5.648126 1.395488 1.441143 21 22 23 21 O 0.000000 22 O 4.455171 0.000000 23 O 2.215011 2.279181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835220 -0.739409 1.440921 2 6 0 1.346480 -1.405174 0.332212 3 6 0 1.258016 1.314384 0.284520 4 6 0 0.774894 0.655719 1.422407 5 1 0 0.356122 -1.300618 2.257663 6 1 0 0.232030 1.207741 2.204285 7 6 0 -0.303418 -0.743590 -1.015320 8 1 0 0.097079 -1.446449 -1.747310 9 6 0 -0.216098 0.664084 -1.041399 10 1 0 0.183880 1.250615 -1.875002 11 1 0 1.084411 2.399709 0.183063 12 1 0 1.245655 -2.500862 0.277124 13 6 0 2.418753 0.741006 -0.432290 14 1 0 2.505460 1.199954 -1.453190 15 1 0 3.344394 1.027396 0.140042 16 6 0 2.346964 -0.778044 -0.577458 17 1 0 2.106141 -1.032738 -1.645677 18 1 0 3.350484 -1.243678 -0.373043 19 6 0 -1.510622 -1.102328 -0.232536 20 6 0 -1.371174 1.184987 -0.243736 21 8 0 -2.096692 -2.144899 0.017189 22 8 0 -1.791872 2.299832 0.019130 23 8 0 -2.108904 0.056207 0.264696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541725 0.8719163 0.6579792 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 469.6144113080 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) = -0.474772351598E-01 A.U. after 15 cycles Convg = 0.9065D-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 -0.000939779 0.000386025 0.002803274 2 6 0.001184643 0.002721854 -0.005254243 3 6 -0.008155006 -0.000957783 -0.007537180 4 6 0.000992364 0.000855071 0.002684617 5 1 0.000048438 -0.000352509 -0.000090716 6 1 0.000285059 -0.000359089 -0.000137634 7 6 -0.000982574 -0.001537742 0.002407915 8 1 0.001313069 0.000959303 -0.000681779 9 6 -0.001429208 -0.001785754 -0.007781129 10 1 -0.001851292 0.000076950 0.001794779 11 1 0.000429803 0.000566589 0.001436765 12 1 0.002277920 0.000599516 -0.000240663 13 6 0.008483516 -0.003338739 0.006543288 14 1 -0.000283273 0.000600111 0.000982926 15 1 0.000786581 -0.000676117 0.000763210 16 6 -0.003221678 0.000778295 0.001244094 17 1 0.000242868 -0.000848374 0.001612707 18 1 -0.002279686 0.001981640 0.000221401 19 6 0.002460054 -0.002458315 0.000207043 20 6 0.004034514 -0.015883048 -0.007278338 21 8 0.000262422 -0.004008335 0.001835844 22 8 0.000923204 -0.008497979 0.000071022 23 8 -0.004581958 0.031178431 0.004392798 ------------------------------------------------------------------- Cartesian Forces: Max 0.031178431 RMS 0.005198076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023271531 RMS 0.002584835 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 15 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 --- -0.09342 0.00076 0.00165 0.00584 0.00890 Eigenvalues --- 0.01009 0.01181 0.01404 0.01699 0.01957 Eigenvalues --- 0.02230 0.02450 0.02708 0.02831 0.03026 Eigenvalues --- 0.03215 0.03383 0.03505 0.03572 0.03734 Eigenvalues --- 0.03875 0.04070 0.04247 0.04355 0.04983 Eigenvalues --- 0.05897 0.06296 0.06515 0.06818 0.07306 Eigenvalues --- 0.07634 0.09025 0.09761 0.10163 0.10403 Eigenvalues --- 0.11449 0.13272 0.14982 0.15257 0.20226 Eigenvalues --- 0.23965 0.28172 0.29972 0.31228 0.31953 Eigenvalues --- 0.33595 0.36167 0.38849 0.39283 0.39880 Eigenvalues --- 0.40027 0.40136 0.40384 0.40612 0.40742 Eigenvalues --- 0.42810 0.44518 0.44711 0.47879 0.48960 Eigenvalues --- 0.68091 0.94822 0.96205 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D73 1 -0.61582 -0.61234 0.14638 0.12601 -0.11485 D34 R7 D6 D33 D3 1 -0.11436 0.11208 0.11191 -0.09821 0.09704 RFO step: Lambda0=2.236125762D-05 Lambda=-5.58850391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03386084 RMS(Int)= 0.00062376 Iteration 2 RMS(Cart)= 0.00072331 RMS(Int)= 0.00024409 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62792 -0.00108 0.00000 0.00085 0.00078 2.62869 R2 2.63911 -0.00163 0.00000 0.00028 0.00027 2.63937 R3 2.08004 0.00027 0.00000 0.00014 0.00014 2.08018 R4 4.21528 -0.00003 0.00000 -0.06622 -0.06639 4.14888 R5 2.08190 0.00025 0.00000 0.00107 0.00107 2.08297 R6 2.81674 0.00067 0.00000 0.00125 0.00127 2.81801 R7 2.64699 -0.00251 0.00000 -0.00657 -0.00650 2.64049 R8 3.94313 0.00398 0.00000 0.07069 0.07084 4.01398 R9 2.08587 0.00012 0.00000 -0.00163 -0.00163 2.08424 R10 2.79647 0.00944 0.00000 0.02774 0.02779 2.82426 R11 2.07935 -0.00025 0.00000 -0.00014 -0.00014 2.07922 R12 2.06164 0.00049 0.00000 0.00203 0.00203 2.06367 R13 2.66569 -0.00192 0.00000 -0.00380 -0.00387 2.66182 R14 2.80214 0.00016 0.00000 0.00800 0.00799 2.81014 R15 2.06914 -0.00046 0.00000 -0.00144 -0.00144 2.06770 R16 2.82942 -0.00283 0.00000 -0.01066 -0.01066 2.81876 R17 2.12154 0.00020 0.00000 -0.00223 -0.00223 2.11931 R18 2.12659 0.00010 0.00000 0.00122 0.00122 2.12780 R19 2.88686 -0.00417 0.00000 -0.01333 -0.01332 2.87354 R20 2.12454 -0.00020 0.00000 -0.00078 -0.00078 2.12376 R21 2.12597 -0.00049 0.00000 0.00010 0.00010 2.12606 R22 2.30887 0.00290 0.00000 -0.00236 -0.00236 2.30650 R23 2.63709 0.00911 0.00000 0.03763 0.03765 2.67474 R24 2.30590 -0.00707 0.00000 0.00088 0.00088 2.30678 R25 2.72337 -0.02327 0.00000 -0.07435 -0.07433 2.64903 A1 2.07553 0.00030 0.00000 -0.00545 -0.00569 2.06983 A2 2.10309 -0.00036 0.00000 -0.00051 -0.00047 2.10263 A3 2.09483 0.00003 0.00000 0.00436 0.00450 2.09933 A4 1.63856 0.00006 0.00000 0.02162 0.02200 1.66056 A5 2.07414 0.00061 0.00000 0.01691 0.01691 2.09105 A6 2.13165 -0.00015 0.00000 -0.01364 -0.01468 2.11696 A7 1.76917 -0.00102 0.00000 -0.02907 -0.02892 1.74025 A8 1.57380 0.00215 0.00000 0.03932 0.03936 1.61316 A9 2.03684 -0.00083 0.00000 -0.01378 -0.01345 2.02339 A10 1.69712 -0.00020 0.00000 -0.00278 -0.00265 1.69447 A11 2.07463 0.00051 0.00000 0.01836 0.01836 2.09299 A12 2.07354 -0.00063 0.00000 -0.00354 -0.00380 2.06975 A13 1.70815 0.00038 0.00000 0.00826 0.00818 1.71632 A14 1.69671 0.00070 0.00000 -0.00151 -0.00153 1.69518 A15 2.04859 -0.00027 0.00000 -0.01658 -0.01636 2.03223 A16 2.05513 0.00020 0.00000 0.00305 0.00296 2.05809 A17 2.10954 -0.00044 0.00000 -0.00593 -0.00590 2.10364 A18 2.10772 0.00017 0.00000 0.00173 0.00179 2.10951 A19 1.51348 -0.00076 0.00000 -0.00517 -0.00515 1.50833 A20 1.83522 0.00028 0.00000 0.01539 0.01520 1.85042 A21 1.78392 0.00148 0.00000 0.00574 0.00596 1.78988 A22 2.22405 0.00053 0.00000 -0.00964 -0.00959 2.21446 A23 2.09116 0.00154 0.00000 0.01086 0.01084 2.10201 A24 1.87714 -0.00230 0.00000 -0.00764 -0.00776 1.86938 A25 1.92089 -0.00064 0.00000 -0.01549 -0.01572 1.90517 A26 1.62959 -0.00111 0.00000 -0.04752 -0.04732 1.58227 A27 1.66901 0.00211 0.00000 0.04872 0.04881 1.71782 A28 2.17881 0.00050 0.00000 0.01408 0.01310 2.19192 A29 1.86458 -0.00064 0.00000 0.00023 0.00037 1.86495 A30 2.09560 0.00010 0.00000 -0.00180 -0.00130 2.09430 A31 1.92054 0.00135 0.00000 0.00881 0.00890 1.92945 A32 1.87572 0.00074 0.00000 -0.00754 -0.00740 1.86832 A33 1.97626 -0.00197 0.00000 -0.00370 -0.00450 1.97177 A34 1.87017 -0.00065 0.00000 -0.00602 -0.00603 1.86414 A35 1.90045 0.00070 0.00000 0.01842 0.01858 1.91903 A36 1.91776 -0.00012 0.00000 -0.01065 -0.01050 1.90726 A37 1.97351 0.00129 0.00000 0.01048 0.00988 1.98339 A38 1.91854 -0.00054 0.00000 -0.00566 -0.00552 1.91301 A39 1.88988 0.00070 0.00000 0.00269 0.00286 1.89275 A40 1.90247 -0.00022 0.00000 0.00899 0.00897 1.91143 A41 1.93090 -0.00164 0.00000 -0.02262 -0.02222 1.90868 A42 1.84414 0.00035 0.00000 0.00563 0.00559 1.84973 A43 2.35301 -0.00121 0.00000 -0.00059 -0.00057 2.35244 A44 1.91376 -0.00335 0.00000 -0.01416 -0.01428 1.89948 A45 2.01522 0.00456 0.00000 0.01541 0.01543 2.03065 A46 2.34423 0.00261 0.00000 0.00607 0.00610 2.35033 A47 1.88638 0.00566 0.00000 0.01905 0.01896 1.90534 A48 2.05231 -0.00825 0.00000 -0.02498 -0.02495 2.02736 A49 1.88082 0.00066 0.00000 0.00339 0.00330 1.88412 D1 -1.13457 -0.00076 0.00000 -0.01157 -0.01150 -1.14607 D2 -2.97135 0.00026 0.00000 0.00577 0.00521 -2.96614 D3 0.48243 0.00181 0.00000 0.04736 0.04696 0.52939 D4 1.85757 -0.00099 0.00000 -0.02342 -0.02323 1.83434 D5 0.02078 0.00003 0.00000 -0.00609 -0.00652 0.01427 D6 -2.80862 0.00158 0.00000 0.03551 0.03523 -2.77339 D7 -0.01785 0.00034 0.00000 0.00562 0.00534 -0.01251 D8 2.96760 -0.00015 0.00000 -0.00242 -0.00248 2.96512 D9 -3.01071 0.00060 0.00000 0.01784 0.01748 -2.99323 D10 -0.02526 0.00012 0.00000 0.00980 0.00966 -0.01560 D11 -2.97457 -0.00015 0.00000 -0.02453 -0.02427 -2.99883 D12 1.07523 -0.00051 0.00000 -0.01504 -0.01477 1.06046 D13 -0.88349 0.00135 0.00000 -0.01419 -0.01393 -0.89742 D14 -0.87232 0.00030 0.00000 -0.00678 -0.00680 -0.87912 D15 -3.10571 -0.00006 0.00000 0.00271 0.00270 -3.10301 D16 1.21876 0.00179 0.00000 0.00356 0.00354 1.22230 D17 1.17528 -0.00017 0.00000 -0.01507 -0.01538 1.15990 D18 -1.05810 -0.00053 0.00000 -0.00558 -0.00588 -1.06399 D19 -3.01682 0.00132 0.00000 -0.00473 -0.00504 -3.02187 D20 -0.30546 -0.00154 0.00000 -0.08205 -0.08207 -0.38753 D21 -2.43590 -0.00175 0.00000 -0.09679 -0.09652 -2.53241 D22 1.84067 -0.00227 0.00000 -0.10197 -0.10179 1.73888 D23 1.34727 -0.00012 0.00000 -0.03245 -0.03287 1.31441 D24 -0.78316 -0.00034 0.00000 -0.04719 -0.04732 -0.83048 D25 -2.78978 -0.00086 0.00000 -0.05237 -0.05259 -2.84237 D26 -3.14113 -0.00026 0.00000 -0.04648 -0.04701 3.09504 D27 1.01161 -0.00047 0.00000 -0.06122 -0.06146 0.95016 D28 -0.99500 -0.00099 0.00000 -0.06639 -0.06673 -1.06173 D29 1.18415 -0.00037 0.00000 -0.02038 -0.02029 1.16386 D30 -1.80147 0.00017 0.00000 -0.01163 -0.01172 -1.81319 D31 2.98457 0.00009 0.00000 -0.00760 -0.00741 2.97716 D32 -0.00105 0.00063 0.00000 0.00115 0.00115 0.00011 D33 -0.60262 -0.00091 0.00000 -0.01609 -0.01601 -0.61863 D34 2.69495 -0.00037 0.00000 -0.00734 -0.00744 2.68751 D35 -0.94102 -0.00020 0.00000 -0.01231 -0.01193 -0.95295 D36 3.08894 0.00004 0.00000 0.00221 0.00163 3.09057 D37 0.98280 -0.00016 0.00000 0.00496 0.00516 0.98796 D38 -3.04566 -0.00078 0.00000 -0.03256 -0.03223 -3.07788 D39 0.98431 -0.00053 0.00000 -0.01804 -0.01867 0.96564 D40 -1.12183 -0.00073 0.00000 -0.01529 -0.01514 -1.13697 D41 1.15992 -0.00074 0.00000 -0.01691 -0.01676 1.14316 D42 -1.09330 -0.00049 0.00000 -0.00239 -0.00320 -1.09650 D43 3.08374 -0.00070 0.00000 0.00036 0.00033 3.08407 D44 2.86748 0.00067 0.00000 0.00256 0.00256 2.87004 D45 -1.38496 0.00103 0.00000 -0.00416 -0.00409 -1.38905 D46 0.73626 0.00015 0.00000 -0.02517 -0.02506 0.71120 D47 1.08047 0.00065 0.00000 0.00758 0.00750 1.08797 D48 3.11122 0.00101 0.00000 0.00086 0.00085 3.11206 D49 -1.05075 0.00013 0.00000 -0.02014 -0.02013 -1.07088 D50 -0.71313 -0.00011 0.00000 0.00300 0.00296 -0.71016 D51 1.31762 0.00025 0.00000 -0.00372 -0.00369 1.31394 D52 -2.84435 -0.00064 0.00000 -0.02473 -0.02466 -2.86900 D53 -0.08237 0.00027 0.00000 0.01858 0.01837 -0.06399 D54 1.82509 -0.00149 0.00000 -0.05113 -0.05159 1.77350 D55 -1.87449 -0.00159 0.00000 -0.03072 -0.03088 -1.90537 D56 -1.78605 0.00084 0.00000 0.01655 0.01661 -1.76944 D57 0.12141 -0.00092 0.00000 -0.05316 -0.05335 0.06806 D58 2.70501 -0.00102 0.00000 -0.03275 -0.03264 2.67238 D59 1.80938 0.00114 0.00000 0.02853 0.02839 1.83778 D60 -2.56634 -0.00062 0.00000 -0.04118 -0.04157 -2.60791 D61 0.01726 -0.00072 0.00000 -0.02076 -0.02086 -0.00359 D62 -1.32181 0.00102 0.00000 0.05582 0.05562 -1.26619 D63 1.87643 0.00108 0.00000 0.03966 0.03939 1.91582 D64 0.30548 0.00137 0.00000 0.05579 0.05581 0.36128 D65 -2.77947 0.00143 0.00000 0.03963 0.03957 -2.73989 D66 3.03417 0.00090 0.00000 0.03907 0.03907 3.07324 D67 -0.05078 0.00096 0.00000 0.02291 0.02284 -0.02794 D68 1.21722 -0.00031 0.00000 0.00625 0.00621 1.22343 D69 -1.95106 0.00079 0.00000 0.01244 0.01237 -1.93868 D70 -3.09467 -0.00037 0.00000 0.00776 0.00798 -3.08669 D71 0.02024 0.00074 0.00000 0.01395 0.01414 0.03438 D72 -0.47918 -0.00029 0.00000 0.03305 0.03278 -0.44640 D73 2.63573 0.00082 0.00000 0.03924 0.03894 2.67467 D74 -0.27487 0.00119 0.00000 0.06772 0.06768 -0.20719 D75 1.86454 0.00122 0.00000 0.07412 0.07402 1.93856 D76 -2.39808 0.00059 0.00000 0.07342 0.07337 -2.32472 D77 -2.41727 0.00029 0.00000 0.04548 0.04551 -2.37176 D78 -0.27786 0.00032 0.00000 0.05188 0.05185 -0.22601 D79 1.74270 -0.00031 0.00000 0.05117 0.05119 1.79389 D80 1.82256 0.00074 0.00000 0.04809 0.04809 1.87065 D81 -2.32121 0.00076 0.00000 0.05449 0.05444 -2.26678 D82 -0.30065 0.00013 0.00000 0.05379 0.05378 -0.24688 D83 0.06305 -0.00037 0.00000 -0.01346 -0.01353 0.04952 D84 -3.03405 -0.00018 0.00000 -0.02579 -0.02602 -3.06007 D85 -0.05170 -0.00023 0.00000 -0.00016 -0.00015 -0.05185 D86 3.06835 0.00081 0.00000 0.00525 0.00513 3.07348 Item Value Threshold Converged? Maximum Force 0.023272 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.172191 0.001800 NO RMS Displacement 0.033853 0.001200 NO Predicted change in Energy=-3.175885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041080 0.152021 -0.108601 2 6 0 0.245290 -0.091812 0.361294 3 6 0 -0.578991 2.487547 0.141560 4 6 0 -1.468094 1.476169 -0.231291 5 1 0 -1.650367 -0.667954 -0.518638 6 1 0 -2.408379 1.714370 -0.750645 7 6 0 1.259460 0.810534 -1.364227 8 1 0 2.184965 0.415289 -0.940219 9 6 0 0.851234 2.158328 -1.393983 10 1 0 1.441770 3.010387 -1.044002 11 1 0 -0.817171 3.540403 -0.084774 12 1 0 0.663194 -1.110527 0.310707 13 6 0 0.333831 2.246026 1.300034 14 1 0 1.164458 2.999476 1.310474 15 1 0 -0.269318 2.413361 2.236011 16 6 0 0.909548 0.838736 1.318687 17 1 0 2.011263 0.880856 1.100784 18 1 0 0.814866 0.410749 2.354850 19 6 0 0.607126 0.130380 -2.514531 20 6 0 -0.052634 2.310549 -2.570754 21 8 0 0.655136 -0.993171 -2.988946 22 8 0 -0.638510 3.248782 -3.087056 23 8 0 -0.209530 1.065129 -3.194756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391045 0.000000 3 C 2.393907 2.716766 0.000000 4 C 1.396696 2.396958 1.397286 0.000000 5 H 1.100781 2.167888 3.397190 2.170957 0.000000 6 H 2.173168 3.397155 2.177268 1.100274 2.510752 7 C 2.702355 2.195494 2.908551 3.027567 3.371653 8 H 3.341896 2.390278 3.619939 3.869482 4.007608 9 C 3.042749 2.917412 2.124104 2.682624 3.874546 10 H 3.899972 3.609718 2.400499 3.388456 4.833996 11 H 3.395856 3.810616 1.102934 2.169385 4.311928 12 H 2.162036 1.102262 3.810219 3.395165 2.497248 13 C 2.873933 2.520825 1.494536 2.486880 3.966848 14 H 3.871198 3.361826 2.160566 3.409961 4.971814 15 H 3.347609 3.171006 2.118520 2.898789 4.357739 16 C 2.512704 1.491227 2.513953 2.908941 3.492713 17 H 3.363126 2.147461 3.195463 3.772897 4.292887 18 H 3.095169 2.133366 3.339847 3.610423 3.936738 19 C 2.916427 2.907002 3.744052 3.366135 3.117242 20 C 3.420301 3.802236 2.768578 2.858811 3.954164 21 O 3.533412 3.493499 4.841336 4.267365 3.394633 22 O 4.315458 4.881781 3.317677 3.462045 4.791810 23 O 3.324093 3.767077 3.645652 3.245776 3.498742 6 7 8 9 10 6 H 0.000000 7 C 3.827068 0.000000 8 H 4.777276 1.092045 0.000000 9 C 3.352023 1.408575 2.241188 0.000000 10 H 4.073005 2.230502 2.701416 1.094178 0.000000 11 H 2.511917 3.660818 4.417120 2.531351 2.510748 12 H 4.305934 2.617520 2.491730 3.691441 4.407193 13 C 3.465207 3.164761 3.434680 2.744653 2.703014 14 H 4.320286 3.457531 3.575623 2.849513 2.370776 15 H 3.739557 4.227048 4.483775 3.807563 3.747366 16 C 4.007182 2.705784 2.628432 3.017168 3.252942 17 H 4.863720 2.578068 2.100623 3.033391 3.075603 18 H 4.661849 3.766833 3.568568 4.136315 4.324734 19 C 3.835829 1.487060 2.247044 2.329762 3.339690 20 C 3.036077 2.329665 3.355220 1.491623 2.248108 21 O 4.661105 2.501653 2.919147 3.537557 4.519965 22 O 3.308425 3.537723 4.539780 2.504980 2.925486 23 O 3.351139 2.360844 3.352438 2.358620 3.337150 11 12 13 14 15 11 H 0.000000 12 H 4.896840 0.000000 13 C 2.217637 3.514782 0.000000 14 H 2.483178 4.259451 1.121488 0.000000 15 H 2.637501 4.122397 1.125986 1.804400 0.000000 16 C 3.500039 2.208243 1.520613 2.175740 2.170404 17 H 4.059407 2.531228 2.171904 2.291201 2.972938 18 H 4.290693 2.552608 2.170776 2.813261 2.280357 19 C 4.422737 3.086254 4.370532 4.813833 5.343015 20 C 2.877005 4.529788 3.890567 4.125514 4.812745 21 O 5.581685 3.301750 5.384327 5.889453 6.305494 22 O 3.021699 5.678274 4.604077 4.759319 5.400859 23 O 4.020970 4.217037 4.678984 5.091821 5.595940 16 17 18 19 20 16 C 0.000000 17 H 1.123847 0.000000 18 H 1.125064 1.795842 0.000000 19 C 3.909832 3.950356 4.881868 0.000000 20 C 4.268463 4.447907 5.350081 2.278504 0.000000 21 O 4.687890 4.698612 5.527447 1.220550 3.404466 22 O 5.255034 5.492393 6.307224 3.406438 1.220697 23 O 4.655616 4.839168 5.681173 1.415411 1.401808 21 22 23 21 O 0.000000 22 O 4.435911 0.000000 23 O 2.242009 2.227995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870736 -0.742320 1.427235 2 6 0 1.348533 -1.382002 0.288146 3 6 0 1.275257 1.333717 0.305975 4 6 0 0.823181 0.653511 1.439710 5 1 0 0.398795 -1.321057 2.235970 6 1 0 0.302183 1.187806 2.248223 7 6 0 -0.297752 -0.729074 -1.009398 8 1 0 0.117997 -1.403540 -1.760937 9 6 0 -0.250737 0.678687 -1.018448 10 1 0 0.162933 1.296835 -1.820941 11 1 0 1.110845 2.420479 0.214432 12 1 0 1.242132 -2.474529 0.187914 13 6 0 2.433286 0.769748 -0.452015 14 1 0 2.506481 1.241047 -1.467030 15 1 0 3.366405 1.057516 0.108631 16 6 0 2.374616 -0.743837 -0.585729 17 1 0 2.180517 -1.018794 -1.657996 18 1 0 3.379991 -1.179977 -0.331221 19 6 0 -1.500433 -1.121587 -0.227837 20 6 0 -1.432446 1.155850 -0.243323 21 8 0 -2.043270 -2.181318 0.040565 22 8 0 -1.899917 2.252230 0.020347 23 8 0 -2.136030 0.048844 0.251221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609612 0.8551851 0.6492288 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 468.5943068026 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) = -0.504077570059E-01 A.U. after 15 cycles Convg = 0.5272D-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 -0.000689373 -0.000361460 0.001319796 2 6 0.000912491 0.001272951 -0.001172718 3 6 -0.000795144 -0.000748712 0.001991717 4 6 0.001024210 0.000908548 0.000531930 5 1 -0.000174258 0.000019371 0.000034447 6 1 0.000127289 -0.000005171 -0.000210611 7 6 -0.001093999 -0.001893266 0.001294622 8 1 0.001035391 0.000434588 -0.001531644 9 6 0.001129158 0.002131872 -0.001019471 10 1 -0.000671781 -0.000244902 0.001386058 11 1 0.000276985 -0.000349459 -0.000047012 12 1 0.000488702 0.000299519 -0.000610286 13 6 -0.001350927 0.000531787 -0.002895355 14 1 -0.000117780 -0.000018078 -0.000600108 15 1 0.000341747 0.000257996 0.000238417 16 6 0.000525526 -0.000992261 0.000791610 17 1 0.000326165 -0.000404173 0.001061317 18 1 -0.001214541 -0.000209379 -0.000056971 19 6 -0.000735950 0.001431448 -0.001189153 20 6 0.000687555 0.002356394 0.000782714 21 8 -0.001681119 0.001327222 0.000670976 22 8 -0.000913403 0.001472265 0.000489299 23 8 0.002563055 -0.007217099 -0.001259574 ------------------------------------------------------------------- Cartesian Forces: Max 0.007217099 RMS 0.001366891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004639162 RMS 0.000653886 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 15 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09354 -0.00411 0.00498 0.00735 0.00895 Eigenvalues --- 0.01032 0.01181 0.01374 0.01679 0.01949 Eigenvalues --- 0.02278 0.02458 0.02724 0.02852 0.03091 Eigenvalues --- 0.03230 0.03420 0.03511 0.03595 0.03736 Eigenvalues --- 0.03878 0.04050 0.04256 0.04367 0.04997 Eigenvalues --- 0.05983 0.06308 0.06539 0.06824 0.07303 Eigenvalues --- 0.07721 0.09134 0.09750 0.10142 0.10443 Eigenvalues --- 0.11525 0.13367 0.15187 0.15310 0.20323 Eigenvalues --- 0.25389 0.28479 0.30268 0.31477 0.32032 Eigenvalues --- 0.33635 0.36235 0.38929 0.39295 0.39882 Eigenvalues --- 0.40048 0.40138 0.40387 0.40614 0.40749 Eigenvalues --- 0.42879 0.44547 0.44751 0.47981 0.49145 Eigenvalues --- 0.68242 0.95044 0.96214 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61797 -0.61106 0.14660 0.12951 -0.11548 D73 R7 D6 D33 D3 1 -0.11435 0.11126 0.11025 -0.09805 0.09444 RFO step: Lambda0=4.488515320D-07 Lambda=-5.47548607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05887039 RMS(Int)= 0.00244428 Iteration 2 RMS(Cart)= 0.00279946 RMS(Int)= 0.00073705 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00073705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00009 0.00000 0.00538 0.00537 2.63407 R2 2.63937 -0.00012 0.00000 0.00062 0.00118 2.64055 R3 2.08018 0.00007 0.00000 -0.00003 -0.00003 2.08014 R4 4.14888 0.00002 0.00000 -0.05533 -0.05538 4.09350 R5 2.08297 -0.00006 0.00000 -0.00027 -0.00027 2.08270 R6 2.81801 -0.00035 0.00000 -0.00197 -0.00198 2.81603 R7 2.64049 -0.00140 0.00000 -0.01433 -0.01379 2.62670 R8 4.01398 0.00036 0.00000 0.07174 0.07135 4.08532 R9 2.08424 -0.00038 0.00000 -0.00165 -0.00165 2.08259 R10 2.82426 -0.00222 0.00000 -0.03069 -0.03054 2.79373 R11 2.07922 -0.00001 0.00000 0.00040 0.00040 2.07961 R12 2.06367 0.00013 0.00000 0.00229 0.00229 2.06596 R13 2.66182 0.00118 0.00000 0.00846 0.00733 2.66915 R14 2.81014 0.00010 0.00000 0.00140 0.00128 2.81142 R15 2.06770 -0.00011 0.00000 -0.00319 -0.00319 2.06451 R16 2.81876 0.00032 0.00000 -0.00358 -0.00370 2.81506 R17 2.11931 -0.00010 0.00000 -0.00009 -0.00009 2.11922 R18 2.12780 0.00005 0.00000 0.00308 0.00308 2.13088 R19 2.87354 0.00082 0.00000 0.01339 0.01358 2.88712 R20 2.12376 0.00010 0.00000 -0.00326 -0.00326 2.12051 R21 2.12606 0.00013 0.00000 0.00238 0.00238 2.12844 R22 2.30650 -0.00155 0.00000 -0.00030 -0.00030 2.30621 R23 2.67474 -0.00346 0.00000 -0.04467 -0.04436 2.63038 R24 2.30678 0.00136 0.00000 -0.00036 -0.00036 2.30642 R25 2.64903 0.00464 0.00000 0.05590 0.05621 2.70525 A1 2.06983 -0.00009 0.00000 -0.00562 -0.00668 2.06315 A2 2.10263 0.00017 0.00000 0.00498 0.00538 2.10801 A3 2.09933 -0.00009 0.00000 -0.00262 -0.00223 2.09710 A4 1.66056 0.00018 0.00000 0.02730 0.02821 1.68876 A5 2.09105 0.00016 0.00000 0.00057 0.00114 2.09219 A6 2.11696 -0.00033 0.00000 -0.01801 -0.02082 2.09615 A7 1.74025 -0.00040 0.00000 -0.04325 -0.04383 1.69642 A8 1.61316 0.00055 0.00000 0.04918 0.04952 1.66268 A9 2.02339 0.00005 0.00000 0.00552 0.00700 2.03039 A10 1.69447 0.00013 0.00000 0.00014 0.00078 1.69525 A11 2.09299 0.00002 0.00000 0.00144 0.00143 2.09442 A12 2.06975 -0.00009 0.00000 0.01449 0.01320 2.08295 A13 1.71632 -0.00018 0.00000 -0.01731 -0.01762 1.69870 A14 1.69518 0.00005 0.00000 -0.02076 -0.02096 1.67421 A15 2.03223 0.00008 0.00000 0.00072 0.00118 2.03341 A16 2.05809 0.00028 0.00000 0.00113 0.00071 2.05880 A17 2.10364 -0.00016 0.00000 -0.00293 -0.00275 2.10089 A18 2.10951 -0.00013 0.00000 0.00126 0.00147 2.11098 A19 1.50833 0.00052 0.00000 0.03938 0.03966 1.54800 A20 1.85042 -0.00044 0.00000 0.01961 0.01908 1.86950 A21 1.78988 -0.00014 0.00000 -0.03691 -0.03622 1.75365 A22 2.21446 -0.00007 0.00000 -0.01681 -0.01784 2.19662 A23 2.10201 -0.00024 0.00000 0.00235 0.00273 2.10473 A24 1.86938 0.00030 0.00000 0.00121 0.00139 1.87077 A25 1.90517 0.00003 0.00000 -0.02476 -0.02524 1.87992 A26 1.58227 -0.00033 0.00000 -0.05623 -0.05614 1.52614 A27 1.71782 0.00010 0.00000 0.04065 0.04090 1.75871 A28 2.19192 0.00019 0.00000 0.01271 0.01048 2.20240 A29 1.86495 -0.00048 0.00000 -0.00195 -0.00164 1.86331 A30 2.09430 0.00045 0.00000 0.01625 0.01683 2.11112 A31 1.92945 -0.00020 0.00000 0.00074 0.00182 1.93127 A32 1.86832 -0.00039 0.00000 -0.00840 -0.00745 1.86087 A33 1.97177 0.00076 0.00000 0.02334 0.01986 1.99162 A34 1.86414 0.00012 0.00000 -0.00269 -0.00323 1.86091 A35 1.91903 -0.00017 0.00000 0.00041 0.00177 1.92080 A36 1.90726 -0.00015 0.00000 -0.01537 -0.01484 1.89242 A37 1.98339 -0.00075 0.00000 -0.01239 -0.01625 1.96714 A38 1.91301 0.00030 0.00000 0.01518 0.01626 1.92927 A39 1.89275 0.00001 0.00000 -0.01569 -0.01454 1.87820 A40 1.91143 0.00021 0.00000 0.00962 0.01151 1.92295 A41 1.90868 0.00037 0.00000 -0.00130 -0.00122 1.90746 A42 1.84973 -0.00010 0.00000 0.00551 0.00501 1.85473 A43 2.35244 0.00060 0.00000 0.00321 0.00330 2.35574 A44 1.89948 0.00106 0.00000 0.01409 0.01337 1.91285 A45 2.03065 -0.00165 0.00000 -0.01615 -0.01606 2.01459 A46 2.35033 -0.00066 0.00000 -0.00229 -0.00202 2.34831 A47 1.90534 -0.00077 0.00000 -0.00954 -0.01009 1.89525 A48 2.02736 0.00143 0.00000 0.01191 0.01218 2.03953 A49 1.88412 -0.00008 0.00000 -0.00187 -0.00207 1.88205 D1 -1.14607 -0.00018 0.00000 -0.00577 -0.00539 -1.15146 D2 -2.96614 0.00014 0.00000 0.02823 0.02865 -2.93749 D3 0.52939 0.00053 0.00000 0.06644 0.06637 0.59576 D4 1.83434 -0.00033 0.00000 -0.02889 -0.02873 1.80561 D5 0.01427 -0.00001 0.00000 0.00512 0.00531 0.01958 D6 -2.77339 0.00038 0.00000 0.04333 0.04303 -2.73036 D7 -0.01251 -0.00016 0.00000 0.00672 0.00674 -0.00577 D8 2.96512 -0.00023 0.00000 0.00317 0.00305 2.96817 D9 -2.99323 -0.00003 0.00000 0.02907 0.02920 -2.96403 D10 -0.01560 -0.00010 0.00000 0.02551 0.02550 0.00990 D11 -2.99883 -0.00008 0.00000 -0.04242 -0.04174 -3.04058 D12 1.06046 -0.00011 0.00000 -0.03988 -0.03973 1.02073 D13 -0.89742 -0.00022 0.00000 -0.03342 -0.03314 -0.93055 D14 -0.87912 0.00004 0.00000 -0.04394 -0.04319 -0.92231 D15 -3.10301 0.00002 0.00000 -0.04140 -0.04118 3.13900 D16 1.22230 -0.00010 0.00000 -0.03494 -0.03459 1.18771 D17 1.15990 0.00016 0.00000 -0.03361 -0.03270 1.12720 D18 -1.06399 0.00013 0.00000 -0.03107 -0.03069 -1.09468 D19 -3.02187 0.00002 0.00000 -0.02461 -0.02410 -3.04596 D20 -0.38753 -0.00070 0.00000 -0.15270 -0.15155 -0.53908 D21 -2.53241 -0.00067 0.00000 -0.16786 -0.16712 -2.69953 D22 1.73888 -0.00071 0.00000 -0.17392 -0.17364 1.56525 D23 1.31441 -0.00018 0.00000 -0.09236 -0.09149 1.22291 D24 -0.83048 -0.00015 0.00000 -0.10753 -0.10706 -0.93754 D25 -2.84237 -0.00020 0.00000 -0.11358 -0.11358 -2.95595 D26 3.09504 -0.00035 0.00000 -0.11517 -0.11425 2.98080 D27 0.95016 -0.00032 0.00000 -0.13033 -0.12982 0.82034 D28 -1.06173 -0.00036 0.00000 -0.13639 -0.13633 -1.19807 D29 1.16386 0.00004 0.00000 -0.01138 -0.01168 1.15218 D30 -1.81319 0.00011 0.00000 -0.00740 -0.00755 -1.82074 D31 2.97716 -0.00009 0.00000 -0.03141 -0.03168 2.94548 D32 0.00011 -0.00002 0.00000 -0.02743 -0.02755 -0.02744 D33 -0.61863 -0.00007 0.00000 0.00917 0.00918 -0.60945 D34 2.68751 0.00000 0.00000 0.01315 0.01331 2.70082 D35 -0.95295 0.00012 0.00000 -0.03849 -0.03811 -0.99106 D36 3.09057 0.00006 0.00000 -0.01987 -0.02048 3.07009 D37 0.98796 -0.00035 0.00000 -0.03042 -0.03044 0.95752 D38 -3.07788 0.00012 0.00000 -0.03593 -0.03570 -3.11358 D39 0.96564 0.00005 0.00000 -0.01730 -0.01807 0.94757 D40 -1.13697 -0.00036 0.00000 -0.02785 -0.02803 -1.16500 D41 1.14316 0.00006 0.00000 -0.02801 -0.02881 1.11434 D42 -1.09650 0.00000 0.00000 -0.00939 -0.01118 -1.10768 D43 3.08407 -0.00041 0.00000 -0.01994 -0.02114 3.06293 D44 2.87004 0.00016 0.00000 -0.07774 -0.07816 2.79188 D45 -1.38905 -0.00002 0.00000 -0.08530 -0.08525 -1.47429 D46 0.71120 -0.00002 0.00000 -0.09595 -0.09685 0.61435 D47 1.08797 0.00000 0.00000 -0.06933 -0.06978 1.01818 D48 3.11206 -0.00018 0.00000 -0.07689 -0.07687 3.03519 D49 -1.07088 -0.00018 0.00000 -0.08754 -0.08847 -1.15934 D50 -0.71016 0.00016 0.00000 -0.03852 -0.03878 -0.74894 D51 1.31394 -0.00002 0.00000 -0.04609 -0.04586 1.26808 D52 -2.86900 -0.00002 0.00000 -0.05673 -0.05746 -2.92646 D53 -0.06399 -0.00017 0.00000 0.04460 0.04446 -0.01953 D54 1.77350 -0.00048 0.00000 -0.04494 -0.04576 1.72775 D55 -1.90537 -0.00007 0.00000 0.00947 0.00931 -1.89606 D56 -1.76944 -0.00047 0.00000 -0.01602 -0.01523 -1.78466 D57 0.06806 -0.00079 0.00000 -0.10555 -0.10545 -0.03738 D58 2.67238 -0.00038 0.00000 -0.05115 -0.05038 2.62200 D59 1.83778 -0.00039 0.00000 0.01194 0.01232 1.85009 D60 -2.60791 -0.00071 0.00000 -0.07760 -0.07790 -2.68581 D61 -0.00359 -0.00030 0.00000 -0.02319 -0.02284 -0.02643 D62 -1.26619 0.00023 0.00000 0.08450 0.08438 -1.18181 D63 1.91582 -0.00001 0.00000 0.04671 0.04680 1.96261 D64 0.36128 0.00070 0.00000 0.10969 0.11019 0.47148 D65 -2.73989 0.00046 0.00000 0.07191 0.07261 -2.66728 D66 3.07324 0.00067 0.00000 0.07779 0.07783 -3.13211 D67 -0.02794 0.00043 0.00000 0.04000 0.04025 0.01231 D68 1.22343 -0.00032 0.00000 0.00417 0.00443 1.22786 D69 -1.93868 0.00003 0.00000 0.00901 0.00937 -1.92931 D70 -3.08669 -0.00039 0.00000 -0.00730 -0.00730 -3.09399 D71 0.03438 -0.00004 0.00000 -0.00246 -0.00236 0.03203 D72 -0.44640 -0.00008 0.00000 0.04259 0.04235 -0.40405 D73 2.67467 0.00027 0.00000 0.04743 0.04730 2.72197 D74 -0.20719 0.00045 0.00000 0.15809 0.15844 -0.04875 D75 1.93856 0.00047 0.00000 0.17631 0.17664 2.11520 D76 -2.32472 0.00067 0.00000 0.18759 0.18850 -2.13622 D77 -2.37176 0.00029 0.00000 0.13991 0.13992 -2.23184 D78 -0.22601 0.00032 0.00000 0.15813 0.15812 -0.06789 D79 1.79389 0.00052 0.00000 0.16941 0.16998 1.96387 D80 1.87065 0.00033 0.00000 0.15191 0.15139 2.02204 D81 -2.26678 0.00036 0.00000 0.17014 0.16958 -2.09720 D82 -0.24688 0.00056 0.00000 0.18141 0.18145 -0.06543 D83 0.04952 -0.00046 0.00000 -0.04163 -0.04157 0.00795 D84 -3.06007 -0.00070 0.00000 -0.07190 -0.07136 -3.13142 D85 -0.05185 0.00030 0.00000 0.02753 0.02743 -0.02443 D86 3.07348 0.00056 0.00000 0.03123 0.03124 3.10472 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.312014 0.001800 NO RMS Displacement 0.058860 0.001200 NO Predicted change in Energy=-3.470079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034199 0.158057 -0.116058 2 6 0 0.269428 -0.078462 0.317003 3 6 0 -0.588109 2.486319 0.177355 4 6 0 -1.475233 1.481804 -0.191468 5 1 0 -1.638294 -0.651788 -0.552982 6 1 0 -2.432040 1.722604 -0.678911 7 6 0 1.269370 0.846227 -1.367463 8 1 0 2.222553 0.498131 -0.960666 9 6 0 0.834492 2.188917 -1.423080 10 1 0 1.373805 3.058055 -1.039315 11 1 0 -0.826925 3.539842 -0.040808 12 1 0 0.711213 -1.082033 0.205920 13 6 0 0.367351 2.240734 1.278436 14 1 0 1.226791 2.959084 1.223968 15 1 0 -0.181064 2.466013 2.237604 16 6 0 0.887421 0.805724 1.345074 17 1 0 2.005707 0.794666 1.253016 18 1 0 0.649755 0.370420 2.356324 19 6 0 0.619790 0.126624 -2.495994 20 6 0 -0.056030 2.303134 -2.611787 21 8 0 0.631653 -1.022301 -2.907322 22 8 0 -0.658159 3.220870 -3.145491 23 8 0 -0.171209 1.012984 -3.221374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393888 0.000000 3 C 2.388701 2.707947 0.000000 4 C 1.397321 2.395165 1.389989 0.000000 5 H 1.100764 2.173702 3.388804 2.170137 0.000000 6 H 2.172228 3.396117 2.171757 1.100484 2.506717 7 C 2.710354 2.166186 2.920034 3.052829 3.370747 8 H 3.381633 2.404079 3.625990 3.902934 4.049031 9 C 3.053638 2.913451 2.161859 2.711403 3.865404 10 H 3.880835 3.591238 2.378293 3.364585 4.803353 11 H 3.388967 3.797650 1.102061 2.162989 4.300047 12 H 2.165168 1.102120 3.797656 3.392893 2.506238 13 C 2.871672 2.512492 1.478376 2.476229 3.967794 14 H 3.841028 3.311467 2.147735 3.389210 4.940107 15 H 3.405030 3.219628 2.100172 2.923000 4.430753 16 C 2.499400 1.490178 2.522926 2.898306 3.479396 17 H 3.394210 2.157113 3.278203 3.830879 4.316550 18 H 2.998912 2.122493 3.279824 3.498856 3.839810 19 C 2.898407 2.842142 3.764834 3.396539 3.078988 20 C 3.433196 3.788897 2.845343 2.923468 3.933675 21 O 3.458245 3.379099 4.828402 4.252690 3.291330 22 O 4.324314 4.871845 3.403789 3.523949 4.762273 23 O 3.334462 3.729011 3.727717 3.331756 3.470464 6 7 8 9 10 6 H 0.000000 7 C 3.865563 0.000000 8 H 4.821198 1.093258 0.000000 9 C 3.382524 1.412455 2.235910 0.000000 10 H 4.049417 2.238475 2.698105 1.092490 0.000000 11 H 2.507174 3.661971 4.404255 2.548722 2.464214 12 H 4.304527 2.550541 2.478303 3.656221 4.373782 13 C 3.454888 3.123951 3.389987 2.742096 2.655736 14 H 4.305446 3.343875 3.438089 2.784586 2.270211 15 H 3.758404 4.209986 4.458572 3.809035 3.675096 16 C 3.994496 2.739596 2.682094 3.094947 3.315852 17 H 4.928185 2.722456 2.243957 3.236845 3.282836 18 H 4.531944 3.804853 3.673204 4.198209 4.390671 19 C 3.893920 1.487737 2.250355 2.334586 3.359128 20 C 3.117443 2.329722 3.343079 1.489664 2.255438 21 O 4.678305 2.503845 2.938051 3.543450 4.548576 22 O 3.387546 3.537751 4.526066 2.501927 2.931103 23 O 3.475490 2.353733 3.332562 2.372364 3.366120 11 12 13 14 15 11 H 0.000000 12 H 4.877343 0.000000 13 C 2.203266 3.508463 0.000000 14 H 2.480864 4.199151 1.121440 0.000000 15 H 2.600270 4.184798 1.127614 1.803505 0.000000 16 C 3.512129 2.211865 1.527798 2.183300 2.166756 17 H 4.151358 2.508809 2.185399 2.300491 2.923146 18 H 4.239347 2.595696 2.177078 2.883814 2.257402 19 C 4.446457 2.961343 4.333533 4.714806 5.340511 20 C 2.955277 4.470737 3.913691 4.097428 4.853736 21 O 5.581890 3.114831 5.313927 5.768290 6.268900 22 O 3.125585 5.623354 4.645801 4.765894 5.456660 23 O 4.114726 4.112677 4.695285 5.050027 5.649055 16 17 18 19 20 16 C 0.000000 17 H 1.122123 0.000000 18 H 1.126322 1.798855 0.000000 19 C 3.909809 4.052422 4.858532 0.000000 20 C 4.334638 4.632811 5.377327 2.281959 0.000000 21 O 4.635727 4.743185 5.444812 1.220393 3.408631 22 O 5.327938 5.685905 6.332904 3.410184 1.220507 23 O 4.692131 4.980641 5.674292 1.391937 1.431554 21 22 23 21 O 0.000000 22 O 4.441265 0.000000 23 O 2.210340 2.262219 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872820 -0.725524 1.417174 2 6 0 1.321462 -1.355042 0.257281 3 6 0 1.298873 1.352125 0.318199 4 6 0 0.857867 0.671398 1.447001 5 1 0 0.380388 -1.300962 2.215963 6 1 0 0.362826 1.205058 2.272353 7 6 0 -0.289173 -0.693287 -1.031245 8 1 0 0.119595 -1.324731 -1.824592 9 6 0 -0.283226 0.719026 -1.012134 10 1 0 0.157841 1.372517 -1.768404 11 1 0 1.131565 2.437752 0.228967 12 1 0 1.167196 -2.438372 0.125876 13 6 0 2.406258 0.787246 -0.481930 14 1 0 2.408907 1.221670 -1.515805 15 1 0 3.363650 1.121814 0.010997 16 6 0 2.408309 -0.738807 -0.554905 17 1 0 2.340537 -1.075294 -1.623242 18 1 0 3.389595 -1.128728 -0.162934 19 6 0 -1.468301 -1.138685 -0.240902 20 6 0 -1.483613 1.143221 -0.238680 21 8 0 -1.939515 -2.220650 0.070017 22 8 0 -1.981161 2.220363 0.047414 23 8 0 -2.163044 -0.027308 0.227778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591340 0.8519366 0.6469221 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 468.1784249091 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) = -0.504270747948E-01 A.U. after 15 cycles Convg = 0.7711D-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 0.000911682 -0.000449107 -0.000836637 2 6 0.000242170 -0.001365068 -0.000829208 3 6 -0.004160840 0.003873049 -0.005273846 4 6 -0.003007297 -0.003075542 -0.002034866 5 1 0.000076911 -0.000244755 0.000444160 6 1 0.000022624 -0.000068249 -0.000205421 7 6 -0.000175235 0.004379876 0.003168121 8 1 -0.000491879 -0.000150479 0.000355517 9 6 0.000500148 -0.005971678 -0.002447912 10 1 0.000725409 0.000134874 -0.001124480 11 1 -0.000324544 0.000690927 -0.000007185 12 1 -0.000106499 -0.000386518 0.000376591 13 6 0.006779239 -0.002832945 0.009094648 14 1 0.000559022 -0.000114787 -0.000308259 15 1 0.000960015 0.000575398 0.000705886 16 6 -0.001871377 0.002560450 -0.001697067 17 1 -0.000309421 0.000101598 -0.000617351 18 1 -0.000189797 0.000578672 -0.000332248 19 6 0.003544037 -0.003695728 0.003659144 20 6 -0.001091884 -0.008081142 -0.003068453 21 8 0.002413119 -0.006227896 0.000425888 22 8 0.001293235 -0.006006096 0.000318525 23 8 -0.006298839 0.025775147 0.000234454 ------------------------------------------------------------------- Cartesian Forces: Max 0.025775147 RMS 0.004199179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015681127 RMS 0.002138385 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 14 16 17 21 24 25 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09311 -0.00353 0.00227 0.00446 0.00848 Eigenvalues --- 0.01045 0.01063 0.01410 0.01690 0.01951 Eigenvalues --- 0.02161 0.02467 0.02757 0.02815 0.03078 Eigenvalues --- 0.03234 0.03429 0.03513 0.03596 0.03736 Eigenvalues --- 0.03847 0.04131 0.04253 0.04385 0.05027 Eigenvalues --- 0.05966 0.06294 0.06576 0.06829 0.07284 Eigenvalues --- 0.07849 0.09237 0.09744 0.10088 0.10493 Eigenvalues --- 0.11616 0.13462 0.15265 0.15692 0.20551 Eigenvalues --- 0.26941 0.28947 0.31059 0.32153 0.33729 Eigenvalues --- 0.34685 0.36401 0.39042 0.39365 0.39883 Eigenvalues --- 0.40067 0.40146 0.40397 0.40621 0.40782 Eigenvalues --- 0.43169 0.44743 0.44844 0.48146 0.49611 Eigenvalues --- 0.68547 0.95839 0.96277 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.61679 0.61240 -0.14714 -0.12321 0.11981 D6 R7 D73 D33 D46 1 -0.10963 -0.10864 0.10752 0.10112 -0.09632 RFO step: Lambda0=4.422809848D-09 Lambda=-3.84702355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07964591 RMS(Int)= 0.00296530 Iteration 2 RMS(Cart)= 0.00439458 RMS(Int)= 0.00087371 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00087368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00004 0.00000 -0.00837 -0.00789 2.62618 R2 2.64055 0.00060 0.00000 -0.00349 -0.00333 2.63723 R3 2.08014 -0.00004 0.00000 0.00148 0.00148 2.08162 R4 4.09350 -0.00086 0.00000 0.07384 0.07345 4.16695 R5 2.08270 0.00027 0.00000 -0.00153 -0.00153 2.08118 R6 2.81603 0.00039 0.00000 -0.00578 -0.00580 2.81023 R7 2.62670 0.00445 0.00000 0.02394 0.02359 2.65029 R8 4.08532 0.00049 0.00000 -0.09551 -0.09523 3.99009 R9 2.08259 0.00073 0.00000 0.00120 0.00120 2.08379 R10 2.79373 0.00934 0.00000 0.04056 0.04064 2.83437 R11 2.07961 0.00006 0.00000 -0.00132 -0.00132 2.07830 R12 2.06596 -0.00025 0.00000 -0.00282 -0.00282 2.06314 R13 2.66915 -0.00374 0.00000 -0.01763 -0.01773 2.65142 R14 2.81142 -0.00014 0.00000 -0.01043 -0.01053 2.80088 R15 2.06451 0.00007 0.00000 0.00616 0.00616 2.07067 R16 2.81506 -0.00120 0.00000 0.00142 0.00165 2.81671 R17 2.11922 0.00037 0.00000 0.00026 0.00026 2.11947 R18 2.13088 0.00025 0.00000 -0.00095 -0.00095 2.12993 R19 2.88712 -0.00279 0.00000 -0.01008 -0.01000 2.87712 R20 2.12051 -0.00026 0.00000 -0.00048 -0.00048 2.12002 R21 2.12844 -0.00048 0.00000 0.00156 0.00156 2.13001 R22 2.30621 0.00574 0.00000 0.00322 0.00322 2.30943 R23 2.63038 0.01226 0.00000 0.06932 0.06910 2.69948 R24 2.30642 -0.00529 0.00000 -0.00368 -0.00368 2.30275 R25 2.70525 -0.01568 0.00000 -0.06703 -0.06707 2.63818 A1 2.06315 0.00043 0.00000 0.01371 0.01362 2.07677 A2 2.10801 -0.00050 0.00000 -0.00953 -0.00959 2.09841 A3 2.09710 0.00009 0.00000 -0.00228 -0.00221 2.09488 A4 1.68876 0.00009 0.00000 -0.01125 -0.01228 1.67649 A5 2.09219 -0.00054 0.00000 -0.02921 -0.03052 2.06167 A6 2.09615 0.00087 0.00000 0.00951 0.00850 2.10465 A7 1.69642 0.00070 0.00000 -0.01056 -0.00830 1.68812 A8 1.66268 -0.00106 0.00000 -0.05592 -0.05610 1.60658 A9 2.03039 -0.00024 0.00000 0.04935 0.04827 2.07866 A10 1.69525 -0.00032 0.00000 -0.00357 -0.00389 1.69135 A11 2.09442 0.00018 0.00000 -0.01171 -0.01156 2.08286 A12 2.08295 0.00013 0.00000 0.00153 0.00119 2.08414 A13 1.69870 0.00046 0.00000 0.02452 0.02551 1.72421 A14 1.67421 -0.00072 0.00000 0.01486 0.01413 1.68834 A15 2.03341 -0.00007 0.00000 -0.00398 -0.00443 2.02898 A16 2.05880 -0.00102 0.00000 -0.00532 -0.00627 2.05254 A17 2.10089 0.00041 0.00000 0.00661 0.00696 2.10785 A18 2.11098 0.00059 0.00000 0.00147 0.00193 2.11291 A19 1.54800 -0.00037 0.00000 0.00117 0.00343 1.55142 A20 1.86950 0.00133 0.00000 0.01783 0.01459 1.88409 A21 1.75365 -0.00043 0.00000 -0.07017 -0.06880 1.68486 A22 2.19662 0.00022 0.00000 -0.01654 -0.01691 2.17971 A23 2.10473 0.00057 0.00000 0.03467 0.03382 2.13855 A24 1.87077 -0.00100 0.00000 0.00596 0.00620 1.87697 A25 1.87992 -0.00001 0.00000 -0.00374 -0.00844 1.87149 A26 1.52614 0.00046 0.00000 -0.03921 -0.03789 1.48825 A27 1.75871 -0.00106 0.00000 0.11736 0.11893 1.87764 A28 2.20240 -0.00051 0.00000 -0.01931 -0.01982 2.18258 A29 1.86331 0.00150 0.00000 0.00202 0.00059 1.86390 A30 2.11112 -0.00083 0.00000 -0.01385 -0.01424 2.09689 A31 1.93127 0.00072 0.00000 -0.00566 -0.00571 1.92556 A32 1.86087 0.00154 0.00000 0.00624 0.00643 1.86730 A33 1.99162 -0.00275 0.00000 -0.00623 -0.00651 1.98511 A34 1.86091 -0.00062 0.00000 0.00694 0.00691 1.86783 A35 1.92080 0.00070 0.00000 -0.00216 -0.00277 1.91803 A36 1.89242 0.00056 0.00000 0.00230 0.00304 1.89546 A37 1.96714 0.00279 0.00000 0.01459 0.01424 1.98137 A38 1.92927 -0.00123 0.00000 -0.00431 -0.00412 1.92515 A39 1.87820 -0.00045 0.00000 -0.00094 -0.00093 1.87727 A40 1.92295 -0.00078 0.00000 0.00367 0.00280 1.92575 A41 1.90746 -0.00113 0.00000 -0.01163 -0.01056 1.89691 A42 1.85473 0.00068 0.00000 -0.00270 -0.00277 1.85197 A43 2.35574 -0.00217 0.00000 -0.00019 -0.00046 2.35528 A44 1.91285 -0.00355 0.00000 -0.02314 -0.02392 1.88893 A45 2.01459 0.00573 0.00000 0.02345 0.02308 2.03767 A46 2.34831 0.00210 0.00000 -0.00064 -0.00190 2.34641 A47 1.89525 0.00299 0.00000 0.01056 0.00957 1.90482 A48 2.03953 -0.00510 0.00000 -0.01104 -0.01215 2.02738 A49 1.88205 0.00008 0.00000 0.00193 0.00166 1.88371 D1 -1.15146 0.00070 0.00000 0.01317 0.01442 -1.13704 D2 -2.93749 -0.00005 0.00000 0.03974 0.03832 -2.89917 D3 0.59576 -0.00029 0.00000 -0.05740 -0.05731 0.53845 D4 1.80561 0.00080 0.00000 0.02463 0.02569 1.83130 D5 0.01958 0.00005 0.00000 0.05120 0.04959 0.06917 D6 -2.73036 -0.00019 0.00000 -0.04594 -0.04604 -2.77639 D7 -0.00577 0.00002 0.00000 0.06194 0.06140 0.05563 D8 2.96817 -0.00008 0.00000 0.08038 0.07999 3.04815 D9 -2.96403 -0.00001 0.00000 0.05137 0.05097 -2.91307 D10 0.00990 -0.00011 0.00000 0.06981 0.06955 0.07946 D11 -3.04058 0.00048 0.00000 -0.13552 -0.13538 3.10723 D12 1.02073 0.00011 0.00000 -0.12199 -0.12167 0.89906 D13 -0.93055 0.00095 0.00000 -0.10581 -0.10519 -1.03574 D14 -0.92231 0.00010 0.00000 -0.17039 -0.17096 -1.09327 D15 3.13900 -0.00027 0.00000 -0.15686 -0.15725 2.98175 D16 1.18771 0.00057 0.00000 -0.14067 -0.14077 1.04694 D17 1.12720 -0.00022 0.00000 -0.13237 -0.13275 0.99445 D18 -1.09468 -0.00060 0.00000 -0.11883 -0.11904 -1.21371 D19 -3.04596 0.00025 0.00000 -0.10265 -0.10256 3.13467 D20 -0.53908 0.00023 0.00000 0.00116 0.00094 -0.53813 D21 -2.69953 0.00014 0.00000 -0.01104 -0.01009 -2.70962 D22 1.56525 0.00024 0.00000 -0.00499 -0.00409 1.56115 D23 1.22291 -0.00012 0.00000 -0.04411 -0.04596 1.17695 D24 -0.93754 -0.00021 0.00000 -0.05631 -0.05700 -0.99454 D25 -2.95595 -0.00012 0.00000 -0.05025 -0.05100 -3.00695 D26 2.98080 0.00007 0.00000 -0.07595 -0.07846 2.90233 D27 0.82034 -0.00002 0.00000 -0.08815 -0.08950 0.73084 D28 -1.19807 0.00008 0.00000 -0.08209 -0.08350 -1.28157 D29 1.15218 -0.00050 0.00000 0.00649 0.00571 1.15788 D30 -1.82074 -0.00039 0.00000 -0.01257 -0.01344 -1.83418 D31 2.94548 -0.00011 0.00000 0.03027 0.03038 2.97586 D32 -0.02744 0.00000 0.00000 0.01120 0.01124 -0.01621 D33 -0.60945 0.00050 0.00000 -0.00913 -0.00880 -0.61825 D34 2.70082 0.00062 0.00000 -0.02820 -0.02795 2.67287 D35 -0.99106 -0.00022 0.00000 -0.11666 -0.11611 -1.10718 D36 3.07009 0.00016 0.00000 -0.08097 -0.08080 2.98930 D37 0.95752 0.00099 0.00000 -0.06650 -0.06533 0.89219 D38 -3.11358 -0.00043 0.00000 -0.10930 -0.10908 3.06052 D39 0.94757 -0.00006 0.00000 -0.07360 -0.07377 0.87380 D40 -1.16500 0.00077 0.00000 -0.05913 -0.05830 -1.22330 D41 1.11434 -0.00030 0.00000 -0.11272 -0.11272 1.00162 D42 -1.10768 0.00008 0.00000 -0.07702 -0.07741 -1.18509 D43 3.06293 0.00091 0.00000 -0.06256 -0.06194 3.00099 D44 2.79188 -0.00105 0.00000 -0.05874 -0.05886 2.73302 D45 -1.47429 -0.00056 0.00000 -0.04991 -0.05000 -1.52430 D46 0.61435 -0.00046 0.00000 -0.04649 -0.04573 0.56863 D47 1.01818 -0.00028 0.00000 -0.06375 -0.06303 0.95516 D48 3.03519 0.00021 0.00000 -0.05492 -0.05417 2.98103 D49 -1.15934 0.00032 0.00000 -0.05150 -0.04989 -1.20923 D50 -0.74894 -0.00040 0.00000 -0.09865 -0.09858 -0.84752 D51 1.26808 0.00009 0.00000 -0.08982 -0.08973 1.17835 D52 -2.92646 0.00019 0.00000 -0.08640 -0.08545 -3.01191 D53 -0.01953 0.00046 0.00000 0.13629 0.13647 0.11694 D54 1.72775 0.00082 0.00000 0.07277 0.07232 1.80007 D55 -1.89606 0.00101 0.00000 0.00444 0.00444 -1.89162 D56 -1.78466 -0.00022 0.00000 0.12807 0.12834 -1.65632 D57 -0.03738 0.00014 0.00000 0.06455 0.06420 0.02681 D58 2.62200 0.00033 0.00000 -0.00378 -0.00369 2.61831 D59 1.85009 0.00011 0.00000 0.06717 0.06754 1.91764 D60 -2.68581 0.00047 0.00000 0.00364 0.00340 -2.68241 D61 -0.02643 0.00066 0.00000 -0.06468 -0.06449 -0.09092 D62 -1.18181 0.00042 0.00000 0.08403 0.08259 -1.09922 D63 1.96261 0.00043 0.00000 0.02280 0.02083 1.98344 D64 0.47148 -0.00015 0.00000 0.05085 0.05006 0.52153 D65 -2.66728 -0.00014 0.00000 -0.01038 -0.01170 -2.67899 D66 -3.13211 -0.00055 0.00000 0.09112 0.09216 -3.03996 D67 0.01231 -0.00054 0.00000 0.02988 0.03040 0.04271 D68 1.22786 -0.00026 0.00000 0.13007 0.13092 1.35878 D69 -1.92931 -0.00051 0.00000 0.03507 0.03613 -1.89318 D70 -3.09399 -0.00021 0.00000 0.17405 0.17400 -2.91999 D71 0.03203 -0.00046 0.00000 0.07904 0.07921 0.11124 D72 -0.40405 0.00003 0.00000 0.10790 0.10797 -0.29608 D73 2.72197 -0.00021 0.00000 0.01289 0.01317 2.73514 D74 -0.04875 -0.00015 0.00000 0.04460 0.04442 -0.00432 D75 2.11520 -0.00032 0.00000 0.05231 0.05164 2.16684 D76 -2.13622 -0.00060 0.00000 0.04436 0.04376 -2.09246 D77 -2.23184 0.00041 0.00000 0.05862 0.05905 -2.17279 D78 -0.06789 0.00024 0.00000 0.06633 0.06627 -0.00162 D79 1.96387 -0.00004 0.00000 0.05838 0.05839 2.02226 D80 2.02204 0.00045 0.00000 0.05017 0.05055 2.07259 D81 -2.09720 0.00028 0.00000 0.05788 0.05777 -2.03943 D82 -0.06543 0.00000 0.00000 0.04993 0.04989 -0.01554 D83 0.00795 0.00020 0.00000 0.02006 0.01953 0.02749 D84 -3.13142 0.00021 0.00000 -0.02788 -0.02938 3.12239 D85 -0.02443 0.00020 0.00000 -0.06036 -0.05970 -0.08412 D86 3.10472 0.00007 0.00000 -0.13619 -0.13498 2.96974 Item Value Threshold Converged? Maximum Force 0.015681 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.364803 0.001800 NO RMS Displacement 0.079577 0.001200 NO Predicted change in Energy=-2.604201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058132 0.171006 -0.134223 2 6 0 0.230199 -0.104947 0.307776 3 6 0 -0.574233 2.491020 0.199781 4 6 0 -1.494659 1.496265 -0.161065 5 1 0 -1.662645 -0.618206 -0.608690 6 1 0 -2.474675 1.757349 -0.586433 7 6 0 1.268004 0.933715 -1.337339 8 1 0 2.220525 0.683133 -0.866310 9 6 0 0.736839 2.228724 -1.434407 10 1 0 1.226833 3.138802 -1.070632 11 1 0 -0.833434 3.550759 0.039454 12 1 0 0.643823 -1.106164 0.109362 13 6 0 0.429854 2.209380 1.277806 14 1 0 1.321279 2.880616 1.164947 15 1 0 -0.058393 2.471597 2.259254 16 6 0 0.879412 0.755772 1.332071 17 1 0 1.995948 0.689459 1.245272 18 1 0 0.618872 0.334788 2.344671 19 6 0 0.687057 0.128900 -2.438058 20 6 0 -0.082187 2.266074 -2.679196 21 8 0 0.730372 -1.048527 -2.762569 22 8 0 -0.592255 3.154888 -3.338536 23 8 0 -0.150337 0.981224 -3.220956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389716 0.000000 3 C 2.393362 2.719893 0.000000 4 C 1.395560 2.399755 1.402473 0.000000 5 H 1.101548 2.164763 3.391983 2.167850 0.000000 6 H 2.174298 3.403542 2.183594 1.099788 2.510608 7 C 2.727659 2.205053 2.860381 3.054897 3.395304 8 H 3.398209 2.441505 3.495094 3.867965 4.103518 9 C 3.024335 2.955994 2.111464 2.671606 3.813704 10 H 3.860795 3.662676 2.297262 3.306321 4.762098 11 H 3.391663 3.816738 1.102695 2.167573 4.299761 12 H 2.141763 1.101312 3.798890 3.379182 2.464446 13 C 2.891868 2.517326 1.499883 2.506518 3.991573 14 H 3.832939 3.292231 2.162474 3.406500 4.928624 15 H 3.467121 3.245016 2.123181 2.978603 4.510610 16 C 2.499209 1.487110 2.531057 2.900689 3.480864 17 H 3.391048 2.151244 3.308248 3.848774 4.304935 18 H 2.997346 2.119758 3.267015 3.477751 3.851734 19 C 2.890521 2.793386 3.758811 3.437190 3.070155 20 C 3.437829 3.826399 2.929372 2.988088 3.886376 21 O 3.405027 3.250774 4.796447 4.265508 3.248215 22 O 4.403205 4.959692 3.600103 3.696172 4.778497 23 O 3.317901 3.711674 3.763060 3.381628 3.416019 6 7 8 9 10 6 H 0.000000 7 C 3.905109 0.000000 8 H 4.824643 1.091767 0.000000 9 C 3.354858 1.403070 2.216508 0.000000 10 H 3.980455 2.221539 2.656969 1.095751 0.000000 11 H 2.510323 3.627743 4.286065 2.527014 2.376278 12 H 4.290555 2.577528 2.576725 3.676050 4.444324 13 C 3.480805 3.028002 3.183263 2.729599 2.648425 14 H 4.328778 3.170914 3.124673 2.742840 2.252419 15 H 3.800855 4.130362 4.261598 3.786094 3.631130 16 C 3.991705 2.703408 2.576187 3.137405 3.401840 17 H 4.947929 2.694336 2.123501 3.336970 3.457489 18 H 4.492781 3.786460 3.605140 4.228751 4.460539 19 C 4.009603 1.482164 2.264749 2.327886 3.349735 20 C 3.219077 2.323527 3.330877 1.490536 2.250037 21 O 4.783392 2.499923 2.969007 3.536160 4.543440 22 O 3.615341 3.521216 4.487004 2.499996 2.907358 23 O 3.598004 2.358381 3.354729 2.352679 3.342998 11 12 13 14 15 11 H 0.000000 12 H 4.886113 0.000000 13 C 2.220069 3.521913 0.000000 14 H 2.521629 4.179428 1.121576 0.000000 15 H 2.587043 4.232672 1.127113 1.807843 0.000000 16 C 3.523726 2.239938 1.522506 2.176726 2.164070 17 H 4.200766 2.518491 2.182629 2.294079 2.902497 18 H 4.214936 2.659618 2.165185 2.892467 2.243198 19 C 4.489886 2.831360 4.266403 4.577753 5.301760 20 C 3.099329 4.435666 3.990396 4.138214 4.942782 21 O 5.608052 2.873813 5.198932 5.586834 6.183213 22 O 3.409648 5.618937 4.821753 4.900837 5.664552 23 O 4.207066 4.009850 4.699346 5.000949 5.679998 16 17 18 19 20 16 C 0.000000 17 H 1.121867 0.000000 18 H 1.127150 1.797445 0.000000 19 C 3.826727 3.948968 4.787644 0.000000 20 C 4.392715 4.712304 5.427761 2.284163 0.000000 21 O 4.477028 4.548084 5.292437 1.222095 3.413764 22 O 5.453085 5.812782 6.458997 3.406480 1.218560 23 O 4.673464 4.963755 5.655596 1.428501 1.396062 21 22 23 21 O 0.000000 22 O 4.444072 0.000000 23 O 2.259570 2.221246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905530 -0.646787 1.435556 2 6 0 1.378795 -1.292588 0.299655 3 6 0 1.261937 1.424780 0.291107 4 6 0 0.873499 0.748246 1.456590 5 1 0 0.412420 -1.221618 2.235445 6 1 0 0.424603 1.288047 2.303136 7 6 0 -0.234898 -0.615790 -1.042061 8 1 0 0.258993 -1.137222 -1.864336 9 6 0 -0.339663 0.778331 -0.923497 10 1 0 0.040426 1.502290 -1.652939 11 1 0 1.099782 2.513076 0.218631 12 1 0 1.186497 -2.372224 0.198191 13 6 0 2.363792 0.860357 -0.555646 14 1 0 2.276516 1.235131 -1.609145 15 1 0 3.333708 1.259400 -0.142838 16 6 0 2.423000 -0.660987 -0.550176 17 1 0 2.364217 -1.057244 -1.598083 18 1 0 3.426805 -0.981852 -0.150315 19 6 0 -1.353526 -1.214620 -0.275977 20 6 0 -1.604621 1.053868 -0.184809 21 8 0 -1.682037 -2.352550 0.025209 22 8 0 -2.272733 2.052088 0.020307 23 8 0 -2.153608 -0.154119 0.249209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620910 0.8446891 0.6440665 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 467.9343759955 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) = -0.482214281543E-01 A.U. after 16 cycles Convg = 0.4641D-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 -0.003313798 -0.000790317 0.000318163 2 6 0.001297381 0.002907038 -0.006687219 3 6 -0.005770018 -0.006256480 0.002713947 4 6 0.005819349 0.005315347 0.003620248 5 1 -0.000622011 -0.000096017 0.000915917 6 1 0.000941836 0.000278874 -0.001296816 7 6 0.000981870 -0.005643508 0.001508885 8 1 -0.000090515 -0.002737700 -0.001075536 9 6 0.004156339 0.009345033 0.003211534 10 1 0.001793876 0.000913514 -0.003037394 11 1 0.000678192 -0.000130306 0.000537176 12 1 0.002888630 -0.000288306 0.003815167 13 6 -0.004720831 0.000797593 -0.004083135 14 1 -0.000513604 0.000273759 -0.000323925 15 1 0.000704383 0.000746756 -0.000777594 16 6 -0.001542255 -0.002675367 0.002856703 17 1 0.000305775 0.000230978 0.000113394 18 1 0.000088160 -0.000341141 -0.000123345 19 6 -0.008027043 0.000867234 -0.003559336 20 6 0.003589572 0.001854759 0.002595611 21 8 -0.000119115 0.007625383 -0.001915542 22 8 -0.005911646 0.005346211 -0.000339602 23 8 0.007385474 -0.017543338 0.001012699 ------------------------------------------------------------------- Cartesian Forces: Max 0.017543338 RMS 0.003939003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010467396 RMS 0.001913710 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 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 --- -0.09359 -0.00204 0.00380 0.00848 0.00977 Eigenvalues --- 0.01053 0.01164 0.01405 0.01706 0.02009 Eigenvalues --- 0.02241 0.02469 0.02741 0.02835 0.03075 Eigenvalues --- 0.03242 0.03431 0.03529 0.03604 0.03742 Eigenvalues --- 0.03855 0.04090 0.04272 0.04391 0.05053 Eigenvalues --- 0.05971 0.06286 0.06575 0.06830 0.07285 Eigenvalues --- 0.07851 0.09241 0.09775 0.10126 0.10496 Eigenvalues --- 0.11638 0.13494 0.15244 0.15776 0.20517 Eigenvalues --- 0.26938 0.28933 0.31029 0.32102 0.33732 Eigenvalues --- 0.35410 0.36459 0.39084 0.39371 0.39884 Eigenvalues --- 0.40069 0.40147 0.40399 0.40621 0.40790 Eigenvalues --- 0.43310 0.44756 0.45006 0.48201 0.49787 Eigenvalues --- 0.68766 0.96082 0.96409 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61736 -0.61057 0.14829 0.12397 -0.11880 D6 D73 R7 D33 D46 1 0.11013 -0.10610 0.10496 -0.10120 0.09661 RFO step: Lambda0=6.465171711D-06 Lambda=-5.40618529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08289936 RMS(Int)= 0.00389098 Iteration 2 RMS(Cart)= 0.00476733 RMS(Int)= 0.00074579 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00074577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62618 0.00179 0.00000 0.00832 0.00851 2.63469 R2 2.63723 0.00020 0.00000 0.00524 0.00542 2.64264 R3 2.08162 0.00002 0.00000 -0.00221 -0.00221 2.07942 R4 4.16695 0.00011 0.00000 -0.02188 -0.02211 4.14484 R5 2.08118 0.00066 0.00000 0.00255 0.00255 2.08372 R6 2.81023 -0.00047 0.00000 0.00462 0.00455 2.81478 R7 2.65029 -0.00749 0.00000 -0.02929 -0.02934 2.62095 R8 3.99009 0.00242 0.00000 0.05258 0.05262 4.04271 R9 2.08379 -0.00036 0.00000 0.00227 0.00227 2.08606 R10 2.83437 -0.00498 0.00000 -0.01890 -0.01878 2.81559 R11 2.07830 -0.00027 0.00000 0.00155 0.00155 2.07985 R12 2.06314 0.00009 0.00000 -0.00115 -0.00115 2.06199 R13 2.65142 0.00509 0.00000 0.02211 0.02090 2.67232 R14 2.80088 0.00181 0.00000 0.01098 0.01083 2.81171 R15 2.07067 0.00055 0.00000 -0.00193 -0.00193 2.06874 R16 2.81671 0.00099 0.00000 0.00486 0.00447 2.82117 R17 2.11947 -0.00021 0.00000 0.00249 0.00249 2.12196 R18 2.12993 -0.00081 0.00000 -0.00364 -0.00364 2.12629 R19 2.87712 0.00224 0.00000 0.00172 0.00190 2.87902 R20 2.12002 0.00028 0.00000 -0.00027 -0.00027 2.11975 R21 2.13001 0.00000 0.00000 -0.00166 -0.00166 2.12835 R22 2.30943 -0.00684 0.00000 -0.00532 -0.00532 2.30411 R23 2.69948 -0.01047 0.00000 -0.05207 -0.05123 2.64825 R24 2.30275 0.00656 0.00000 0.00512 0.00512 2.30787 R25 2.63818 0.00973 0.00000 0.02849 0.02918 2.66736 A1 2.07677 -0.00111 0.00000 -0.01685 -0.01729 2.05948 A2 2.09841 0.00069 0.00000 0.01102 0.01118 2.10959 A3 2.09488 0.00041 0.00000 0.00635 0.00667 2.10155 A4 1.67649 0.00036 0.00000 0.02347 0.02405 1.70053 A5 2.06167 0.00195 0.00000 0.04802 0.04698 2.10864 A6 2.10465 -0.00153 0.00000 -0.01830 -0.02022 2.08443 A7 1.68812 -0.00031 0.00000 0.00601 0.00617 1.69429 A8 1.60658 0.00122 0.00000 0.03182 0.03175 1.63833 A9 2.07866 -0.00082 0.00000 -0.04849 -0.04798 2.03068 A10 1.69135 0.00067 0.00000 -0.01640 -0.01587 1.67548 A11 2.08286 0.00004 0.00000 0.01371 0.01378 2.09664 A12 2.08414 -0.00003 0.00000 0.02505 0.02378 2.10792 A13 1.72421 -0.00051 0.00000 -0.00025 -0.00049 1.72371 A14 1.68834 0.00007 0.00000 -0.01919 -0.01928 1.66906 A15 2.02898 -0.00011 0.00000 -0.02289 -0.02243 2.00655 A16 2.05254 0.00217 0.00000 0.01140 0.01073 2.06326 A17 2.10785 -0.00084 0.00000 -0.00723 -0.00695 2.10090 A18 2.11291 -0.00134 0.00000 -0.00605 -0.00572 2.10719 A19 1.55142 0.00029 0.00000 0.01849 0.01818 1.56960 A20 1.88409 -0.00078 0.00000 0.00165 0.00125 1.88535 A21 1.68486 0.00095 0.00000 -0.01128 -0.01047 1.67439 A22 2.17971 0.00061 0.00000 0.01016 0.01031 2.19002 A23 2.13855 -0.00033 0.00000 -0.00987 -0.00904 2.12952 A24 1.87697 -0.00050 0.00000 -0.00576 -0.00688 1.87009 A25 1.87149 -0.00060 0.00000 -0.01897 -0.02008 1.85141 A26 1.48825 0.00145 0.00000 0.06964 0.06944 1.55769 A27 1.87764 -0.00101 0.00000 -0.05245 -0.05203 1.82561 A28 2.18258 0.00118 0.00000 0.02589 0.02606 2.20864 A29 1.86390 -0.00136 0.00000 -0.00402 -0.00621 1.85769 A30 2.09689 0.00032 0.00000 -0.02425 -0.02265 2.07424 A31 1.92556 -0.00065 0.00000 -0.00995 -0.00925 1.91631 A32 1.86730 -0.00083 0.00000 0.00866 0.00977 1.87707 A33 1.98511 0.00149 0.00000 0.00317 0.00005 1.98517 A34 1.86783 -0.00001 0.00000 -0.01239 -0.01282 1.85500 A35 1.91803 -0.00011 0.00000 0.00078 0.00188 1.91991 A36 1.89546 0.00002 0.00000 0.00927 0.00990 1.90536 A37 1.98137 -0.00152 0.00000 -0.00815 -0.01147 1.96990 A38 1.92515 0.00033 0.00000 0.00349 0.00481 1.92996 A39 1.87727 0.00058 0.00000 -0.00077 -0.00009 1.87718 A40 1.92575 0.00057 0.00000 -0.00293 -0.00216 1.92359 A41 1.89691 0.00040 0.00000 0.00603 0.00722 1.90413 A42 1.85197 -0.00027 0.00000 0.00325 0.00274 1.85471 A43 2.35528 0.00212 0.00000 0.00210 0.00249 2.35777 A44 1.88893 0.00284 0.00000 0.01920 0.01760 1.90653 A45 2.03767 -0.00493 0.00000 -0.01922 -0.01884 2.01883 A46 2.34641 -0.00072 0.00000 0.00397 0.00436 2.35078 A47 1.90482 -0.00172 0.00000 0.00228 0.00020 1.90501 A48 2.02738 0.00250 0.00000 -0.00144 -0.00103 2.02635 A49 1.88371 0.00091 0.00000 0.00180 0.00107 1.88477 D1 -1.13704 -0.00027 0.00000 0.00626 0.00690 -1.13014 D2 -2.89917 -0.00052 0.00000 -0.02409 -0.02611 -2.92529 D3 0.53845 0.00113 0.00000 0.05474 0.05453 0.59299 D4 1.83130 -0.00030 0.00000 0.01024 0.01114 1.84244 D5 0.06917 -0.00056 0.00000 -0.02011 -0.02187 0.04730 D6 -2.77639 0.00109 0.00000 0.05872 0.05878 -2.71762 D7 0.05563 -0.00076 0.00000 -0.01453 -0.01478 0.04085 D8 3.04815 -0.00092 0.00000 -0.02912 -0.02916 3.01900 D9 -2.91307 -0.00075 0.00000 -0.01898 -0.01947 -2.93254 D10 0.07946 -0.00091 0.00000 -0.03357 -0.03385 0.04560 D11 3.10723 0.00048 0.00000 -0.03068 -0.03074 3.07649 D12 0.89906 -0.00012 0.00000 -0.04912 -0.04939 0.84967 D13 -1.03574 0.00024 0.00000 -0.03891 -0.03821 -1.07396 D14 -1.09327 0.00249 0.00000 0.02422 0.02400 -1.06928 D15 2.98175 0.00189 0.00000 0.00577 0.00535 2.98710 D16 1.04694 0.00224 0.00000 0.01599 0.01653 1.06347 D17 0.99445 0.00181 0.00000 -0.01928 -0.01868 0.97577 D18 -1.21371 0.00121 0.00000 -0.03772 -0.03733 -1.25104 D19 3.13467 0.00157 0.00000 -0.02751 -0.02615 3.10851 D20 -0.53813 -0.00046 0.00000 -0.12562 -0.12510 -0.66324 D21 -2.70962 -0.00033 0.00000 -0.11839 -0.11746 -2.82708 D22 1.56115 -0.00051 0.00000 -0.12364 -0.12321 1.43794 D23 1.17695 0.00050 0.00000 -0.08127 -0.08125 1.09571 D24 -0.99454 0.00063 0.00000 -0.07404 -0.07360 -1.06814 D25 -3.00695 0.00046 0.00000 -0.07929 -0.07935 -3.08630 D26 2.90233 0.00074 0.00000 -0.06221 -0.06371 2.83862 D27 0.73084 0.00087 0.00000 -0.05498 -0.05606 0.67478 D28 -1.28157 0.00070 0.00000 -0.06023 -0.06182 -1.34338 D29 1.15788 0.00039 0.00000 0.01385 0.01378 1.17166 D30 -1.83418 0.00050 0.00000 0.02858 0.02832 -1.80586 D31 2.97586 0.00021 0.00000 0.00721 0.00697 2.98283 D32 -0.01621 0.00032 0.00000 0.02194 0.02151 0.00530 D33 -0.61825 -0.00008 0.00000 0.04017 0.04079 -0.57746 D34 2.67287 0.00003 0.00000 0.05491 0.05533 2.72820 D35 -1.10718 0.00098 0.00000 -0.05330 -0.05326 -1.16043 D36 2.98930 -0.00067 0.00000 -0.10071 -0.10097 2.88833 D37 0.89219 -0.00138 0.00000 -0.09272 -0.09269 0.79951 D38 3.06052 0.00088 0.00000 -0.06332 -0.06346 2.99705 D39 0.87380 -0.00076 0.00000 -0.11073 -0.11117 0.76263 D40 -1.22330 -0.00147 0.00000 -0.10274 -0.10289 -1.32619 D41 1.00162 0.00110 0.00000 -0.03503 -0.03580 0.96582 D42 -1.18509 -0.00054 0.00000 -0.08244 -0.08351 -1.26860 D43 3.00099 -0.00126 0.00000 -0.07445 -0.07523 2.92576 D44 2.73302 0.00068 0.00000 -0.11684 -0.11726 2.61575 D45 -1.52430 -0.00014 0.00000 -0.13186 -0.13185 -1.65615 D46 0.56863 0.00022 0.00000 -0.11245 -0.11261 0.45601 D47 0.95516 -0.00014 0.00000 -0.09207 -0.09212 0.86304 D48 2.98103 -0.00096 0.00000 -0.10709 -0.10671 2.87432 D49 -1.20923 -0.00060 0.00000 -0.08768 -0.08747 -1.29670 D50 -0.84752 0.00043 0.00000 -0.07609 -0.07666 -0.92418 D51 1.17835 -0.00039 0.00000 -0.09111 -0.09125 1.08710 D52 -3.01191 -0.00003 0.00000 -0.07170 -0.07201 -3.08392 D53 0.11694 -0.00135 0.00000 0.05686 0.05637 0.17330 D54 1.80007 0.00053 0.00000 0.14226 0.14197 1.94204 D55 -1.89162 0.00076 0.00000 0.12826 0.12743 -1.76419 D56 -1.65632 -0.00141 0.00000 0.02659 0.02639 -1.62993 D57 0.02681 0.00047 0.00000 0.11199 0.11199 0.13881 D58 2.61831 0.00070 0.00000 0.09798 0.09745 2.71576 D59 1.91764 -0.00079 0.00000 0.04249 0.04233 1.95997 D60 -2.68241 0.00108 0.00000 0.12789 0.12794 -2.55448 D61 -0.09092 0.00131 0.00000 0.11388 0.11339 0.02247 D62 -1.09922 -0.00180 0.00000 -0.12788 -0.12817 -1.22739 D63 1.98344 -0.00127 0.00000 -0.08146 -0.08205 1.90140 D64 0.52153 -0.00089 0.00000 -0.11450 -0.11450 0.40703 D65 -2.67899 -0.00037 0.00000 -0.06808 -0.06838 -2.74737 D66 -3.03996 -0.00120 0.00000 -0.12391 -0.12394 3.11929 D67 0.04271 -0.00068 0.00000 -0.07749 -0.07781 -0.03511 D68 1.35878 -0.00084 0.00000 -0.12324 -0.12296 1.23583 D69 -1.89318 0.00007 0.00000 -0.06553 -0.06541 -1.95859 D70 -2.91999 -0.00269 0.00000 -0.17223 -0.17193 -3.09191 D71 0.11124 -0.00177 0.00000 -0.11451 -0.11438 -0.00314 D72 -0.29608 -0.00211 0.00000 -0.16687 -0.16724 -0.46332 D73 2.73514 -0.00120 0.00000 -0.10916 -0.10970 2.62544 D74 -0.00432 0.00051 0.00000 0.14699 0.14644 0.14212 D75 2.16684 0.00025 0.00000 0.14323 0.14262 2.30946 D76 -2.09246 0.00047 0.00000 0.14897 0.14890 -1.94357 D77 -2.17279 0.00036 0.00000 0.15716 0.15712 -2.01567 D78 -0.00162 0.00010 0.00000 0.15340 0.15330 0.15168 D79 2.02226 0.00032 0.00000 0.15915 0.15957 2.18183 D80 2.07259 0.00042 0.00000 0.16629 0.16579 2.23838 D81 -2.03943 0.00016 0.00000 0.16253 0.16197 -1.87746 D82 -0.01554 0.00038 0.00000 0.16827 0.16824 0.15270 D83 0.02749 -0.00034 0.00000 0.00524 0.00548 0.03297 D84 3.12239 0.00029 0.00000 0.04256 0.04215 -3.11865 D85 -0.08412 0.00110 0.00000 0.06475 0.06530 -0.01883 D86 2.96974 0.00166 0.00000 0.11096 0.11121 3.08095 Item Value Threshold Converged? Maximum Force 0.010467 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.478832 0.001800 NO RMS Displacement 0.082638 0.001200 NO Predicted change in Energy=-4.363021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073985 0.197699 -0.169558 2 6 0 0.216891 -0.095167 0.268285 3 6 0 -0.562769 2.499052 0.225021 4 6 0 -1.480712 1.535667 -0.165996 5 1 0 -1.694236 -0.571723 -0.653413 6 1 0 -2.445489 1.825206 -0.609520 7 6 0 1.301338 0.955589 -1.322529 8 1 0 2.247275 0.715442 -0.834515 9 6 0 0.747874 2.250900 -1.447484 10 1 0 1.235352 3.195952 -1.187345 11 1 0 -0.796104 3.570534 0.098271 12 1 0 0.658532 -1.091189 0.098726 13 6 0 0.464183 2.197384 1.261504 14 1 0 1.388617 2.805087 1.069124 15 1 0 0.058750 2.544715 2.251972 16 6 0 0.822597 0.719785 1.358074 17 1 0 1.936850 0.591458 1.373630 18 1 0 0.444369 0.312089 2.337472 19 6 0 0.761761 0.138050 -2.442489 20 6 0 -0.158485 2.210463 -2.633076 21 8 0 0.912226 -1.010191 -2.823999 22 8 0 -0.845642 3.033842 -3.217341 23 8 0 -0.131128 0.914984 -3.192835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394217 0.000000 3 C 2.390243 2.709191 0.000000 4 C 1.398427 2.393758 1.386948 0.000000 5 H 1.100381 2.174636 3.388440 2.173537 0.000000 6 H 2.173331 3.398036 2.166832 1.100610 2.512286 7 C 2.746980 2.193354 2.872645 3.068202 3.428391 8 H 3.426513 2.448614 3.492883 3.875251 4.150313 9 C 3.027853 2.954630 2.139308 2.668401 3.815973 10 H 3.918985 3.739998 2.390332 3.343157 4.802389 11 H 3.394843 3.806892 1.103895 2.163147 4.304644 12 H 2.175966 1.102659 3.794386 3.398061 2.524099 13 C 2.900455 2.510663 1.489944 2.501648 3.999205 14 H 3.794366 3.228894 2.148040 3.371942 4.886099 15 H 3.557440 3.305904 2.120589 3.038863 4.607213 16 C 2.490634 1.489518 2.523656 2.879876 3.471098 17 H 3.406112 2.156733 3.347583 3.865450 4.318180 18 H 2.933204 2.121117 3.203059 3.386802 3.781553 19 C 2.922283 2.774810 3.800569 3.487756 3.120336 20 C 3.310329 3.724881 2.900940 2.879257 3.744084 21 O 3.528468 3.298936 4.877184 4.390048 3.420138 22 O 4.169511 4.803047 3.495121 3.458113 4.504879 23 O 3.247103 3.622275 3.791744 3.371703 3.332007 6 7 8 9 10 6 H 0.000000 7 C 3.911947 0.000000 8 H 4.827446 1.091157 0.000000 9 C 3.328808 1.414131 2.231942 0.000000 10 H 3.970065 2.245407 2.702111 1.094729 0.000000 11 H 2.503518 3.640862 4.275956 2.552384 2.433092 12 H 4.317629 2.573415 2.580496 3.683518 4.512901 13 C 3.479287 2.986656 3.125519 2.724328 2.754759 14 H 4.298649 3.024610 2.954277 2.655371 2.295194 15 H 3.870018 4.104437 4.202652 3.774546 3.692885 16 C 3.971620 2.733208 2.614798 3.197038 3.575042 17 H 4.965875 2.793876 2.233303 3.482255 3.719419 18 H 4.396085 3.813672 3.670785 4.263449 4.622407 19 C 4.061124 1.487892 2.264003 2.335457 3.339227 20 C 3.077920 2.328804 3.355233 1.492900 2.236987 21 O 4.921143 2.504019 2.952661 3.543517 4.524895 22 O 3.289535 3.538216 4.540812 2.506927 2.911649 23 O 3.585846 2.356195 3.355337 2.367184 3.330476 11 12 13 14 15 11 H 0.000000 12 H 4.883404 0.000000 13 C 2.197038 3.493500 0.000000 14 H 2.510274 4.081135 1.122894 0.000000 15 H 2.534069 4.268021 1.125185 1.798740 0.000000 16 C 3.511989 2.211900 1.523511 2.179990 2.170919 17 H 4.239160 2.467950 2.181816 2.300747 2.848501 18 H 4.143701 2.650856 2.170815 2.952177 2.267296 19 C 4.545806 2.824794 4.248409 4.453927 5.322051 20 C 3.117147 4.362473 3.944064 4.056278 4.901286 21 O 5.695708 2.934832 5.213503 5.471718 6.255498 22 O 3.359133 5.502247 4.740818 4.839218 5.565119 23 O 4.280831 3.934802 4.673337 4.903714 5.686651 16 17 18 19 20 16 C 0.000000 17 H 1.121725 0.000000 18 H 1.126274 1.798481 0.000000 19 C 3.845308 4.018604 4.793647 0.000000 20 C 4.371947 4.802635 5.354774 2.275538 0.000000 21 O 4.526652 4.608169 5.348653 1.219281 3.399336 22 O 5.391873 5.897840 6.318862 3.401434 1.221271 23 O 4.653865 5.023326 5.592761 1.401391 1.411504 21 22 23 21 O 0.000000 22 O 4.427078 0.000000 23 O 2.220569 2.236222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816094 -0.515139 1.499023 2 6 0 1.259880 -1.305268 0.439500 3 6 0 1.353455 1.387375 0.155541 4 6 0 0.890098 0.874175 1.357851 5 1 0 0.276868 -0.960752 2.348436 6 1 0 0.446466 1.535175 2.117858 7 6 0 -0.246725 -0.683807 -1.028400 8 1 0 0.243843 -1.294104 -1.788337 9 6 0 -0.306193 0.729062 -1.022946 10 1 0 0.017519 1.398240 -1.826590 11 1 0 1.285063 2.470224 -0.047793 12 1 0 1.040758 -2.385533 0.409997 13 6 0 2.389378 0.663499 -0.633635 14 1 0 2.249826 0.873872 -1.727783 15 1 0 3.390748 1.094225 -0.354754 16 6 0 2.406292 -0.840326 -0.390098 17 1 0 2.434908 -1.390864 -1.367011 18 1 0 3.353126 -1.114804 0.154568 19 6 0 -1.422182 -1.175344 -0.259950 20 6 0 -1.508652 1.098179 -0.218836 21 8 0 -1.867102 -2.273088 0.029274 22 8 0 -2.056534 2.149711 0.073751 23 8 0 -2.142338 -0.079138 0.233614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600780 0.8558823 0.6511212 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 468.6350623095 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) = -0.502781119567E-01 A.U. after 16 cycles Convg = 0.4202D-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 0.002995848 -0.001159713 0.000748310 2 6 0.000320729 0.000693272 -0.001527824 3 6 0.002900368 0.007566043 0.001768214 4 6 -0.004702468 -0.005761562 -0.001535673 5 1 -0.000028784 0.000008783 0.000186244 6 1 -0.000033366 -0.000171860 -0.000533229 7 6 -0.003413066 0.004894705 -0.001642221 8 1 -0.000073577 -0.001302627 -0.000490904 9 6 0.002743416 -0.005320390 -0.001564787 10 1 -0.000250222 -0.001227805 0.002103418 11 1 -0.000424522 -0.000416761 -0.001062746 12 1 -0.001403257 0.000004293 0.000103220 13 6 0.001745677 -0.000467695 0.001367861 14 1 0.000189094 -0.000209029 -0.000169984 15 1 -0.000190255 -0.000321867 0.000537950 16 6 -0.000864289 0.001510993 -0.000048117 17 1 0.000053689 0.000314431 -0.000539496 18 1 -0.000156192 -0.000195946 -0.000055722 19 6 0.001628749 0.000093343 0.006084957 20 6 0.000124397 0.001289657 -0.003210220 21 8 0.002488287 -0.005493703 -0.000593080 22 8 0.000348185 -0.002158616 0.002173472 23 8 -0.003998441 0.007832053 -0.002099641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832053 RMS 0.002459497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006734373 RMS 0.001168651 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 18 19 20 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 --- -0.09259 -0.00014 0.00307 0.00664 0.00983 Eigenvalues --- 0.01068 0.01157 0.01414 0.01701 0.02029 Eigenvalues --- 0.02276 0.02502 0.02768 0.02876 0.03077 Eigenvalues --- 0.03296 0.03461 0.03580 0.03654 0.03751 Eigenvalues --- 0.03921 0.04168 0.04243 0.04407 0.05122 Eigenvalues --- 0.06028 0.06314 0.06583 0.06906 0.07301 Eigenvalues --- 0.07906 0.09276 0.09751 0.10130 0.10571 Eigenvalues --- 0.11660 0.13577 0.15278 0.16023 0.20835 Eigenvalues --- 0.27200 0.29019 0.31358 0.32517 0.33895 Eigenvalues --- 0.35612 0.36741 0.39186 0.39533 0.39885 Eigenvalues --- 0.40080 0.40153 0.40405 0.40632 0.40804 Eigenvalues --- 0.43388 0.44919 0.45318 0.48403 0.50098 Eigenvalues --- 0.68925 0.96265 0.96491 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61509 0.60788 -0.14945 -0.13412 0.11937 D6 D73 D33 R7 D46 1 -0.10665 0.10609 0.10200 -0.10119 -0.09732 RFO step: Lambda0=1.090395141D-06 Lambda=-2.02474891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11224247 RMS(Int)= 0.00494955 Iteration 2 RMS(Cart)= 0.00728636 RMS(Int)= 0.00157834 Iteration 3 RMS(Cart)= 0.00002293 RMS(Int)= 0.00157828 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00231 0.00000 0.00440 0.00482 2.63950 R2 2.64264 -0.00013 0.00000 -0.00372 -0.00261 2.64003 R3 2.07942 -0.00007 0.00000 0.00022 0.00022 2.07963 R4 4.14484 -0.00047 0.00000 -0.09052 -0.09072 4.05412 R5 2.08372 -0.00058 0.00000 0.00005 0.00005 2.08378 R6 2.81478 0.00029 0.00000 0.00312 0.00357 2.81835 R7 2.62095 0.00673 0.00000 -0.00064 -0.00002 2.62093 R8 4.04271 0.00010 0.00000 0.08181 0.08115 4.12385 R9 2.08606 -0.00019 0.00000 -0.00271 -0.00271 2.08334 R10 2.81559 0.00137 0.00000 0.00539 0.00521 2.82080 R11 2.07985 0.00020 0.00000 0.00074 0.00074 2.08059 R12 2.06199 0.00000 0.00000 0.00489 0.00489 2.06687 R13 2.67232 -0.00356 0.00000 -0.00097 -0.00267 2.66965 R14 2.81171 -0.00186 0.00000 0.00921 0.00922 2.82093 R15 2.06874 -0.00067 0.00000 -0.00333 -0.00333 2.06540 R16 2.82117 0.00002 0.00000 -0.01273 -0.01289 2.80828 R17 2.12196 0.00007 0.00000 -0.00046 -0.00046 2.12150 R18 2.12629 0.00044 0.00000 0.00112 0.00112 2.12741 R19 2.87902 -0.00125 0.00000 -0.00197 -0.00162 2.87739 R20 2.11975 0.00001 0.00000 0.00083 0.00083 2.12058 R21 2.12835 0.00007 0.00000 -0.00015 -0.00015 2.12820 R22 2.30411 0.00567 0.00000 -0.00059 -0.00059 2.30352 R23 2.64825 0.00667 0.00000 0.00090 0.00116 2.64940 R24 2.30787 -0.00269 0.00000 -0.00073 -0.00073 2.30714 R25 2.66736 -0.00295 0.00000 -0.00006 0.00009 2.66745 A1 2.05948 0.00084 0.00000 -0.00010 -0.00115 2.05833 A2 2.10959 -0.00045 0.00000 -0.00041 0.00013 2.10972 A3 2.10155 -0.00039 0.00000 0.00062 0.00097 2.10252 A4 1.70053 0.00028 0.00000 -0.00361 -0.00484 1.69570 A5 2.10864 -0.00106 0.00000 -0.01063 -0.01051 2.09813 A6 2.08443 0.00062 0.00000 0.00193 0.00140 2.08583 A7 1.69429 0.00043 0.00000 0.01734 0.01956 1.71385 A8 1.63833 -0.00039 0.00000 0.03288 0.03129 1.66963 A9 2.03068 0.00034 0.00000 -0.00792 -0.00841 2.02227 A10 1.67548 -0.00065 0.00000 0.01492 0.01322 1.68871 A11 2.09664 0.00044 0.00000 -0.00205 -0.00193 2.09471 A12 2.10792 -0.00054 0.00000 -0.00758 -0.00789 2.10003 A13 1.72371 0.00034 0.00000 -0.01750 -0.01493 1.70878 A14 1.66906 -0.00016 0.00000 -0.02689 -0.02829 1.64077 A15 2.00655 0.00029 0.00000 0.02090 0.02096 2.02751 A16 2.06326 -0.00142 0.00000 0.00543 0.00460 2.06787 A17 2.10090 0.00039 0.00000 -0.00280 -0.00258 2.09832 A18 2.10719 0.00098 0.00000 -0.00283 -0.00239 2.10480 A19 1.56960 -0.00017 0.00000 -0.01437 -0.01142 1.55819 A20 1.88535 0.00057 0.00000 0.00299 -0.00438 1.88097 A21 1.67439 -0.00100 0.00000 0.08509 0.08905 1.76344 A22 2.19002 -0.00007 0.00000 -0.00119 -0.00119 2.18883 A23 2.12952 -0.00087 0.00000 -0.01969 -0.02131 2.10820 A24 1.87009 0.00113 0.00000 -0.01011 -0.01067 1.85942 A25 1.85141 0.00051 0.00000 0.02629 0.01932 1.87073 A26 1.55769 -0.00060 0.00000 -0.02383 -0.01990 1.53779 A27 1.82561 -0.00082 0.00000 -0.07881 -0.07565 1.74996 A28 2.20864 -0.00044 0.00000 -0.00844 -0.00909 2.19954 A29 1.85769 0.00102 0.00000 0.01186 0.01289 1.87058 A30 2.07424 -0.00013 0.00000 0.03711 0.03442 2.10865 A31 1.91631 0.00015 0.00000 0.00390 0.00464 1.92095 A32 1.87707 0.00051 0.00000 0.00200 0.00264 1.87971 A33 1.98517 -0.00064 0.00000 -0.00601 -0.00826 1.97691 A34 1.85500 0.00007 0.00000 0.00008 -0.00027 1.85473 A35 1.91991 -0.00012 0.00000 -0.00026 -0.00027 1.91964 A36 1.90536 0.00009 0.00000 0.00071 0.00209 1.90745 A37 1.96990 0.00112 0.00000 0.01668 0.01500 1.98491 A38 1.92996 -0.00030 0.00000 -0.00896 -0.00839 1.92157 A39 1.87718 -0.00055 0.00000 -0.00540 -0.00494 1.87224 A40 1.92359 -0.00070 0.00000 -0.00465 -0.00479 1.91880 A41 1.90413 0.00004 0.00000 -0.00337 -0.00216 1.90197 A42 1.85471 0.00037 0.00000 0.00508 0.00479 1.85950 A43 2.35777 -0.00157 0.00000 -0.00346 -0.00331 2.35446 A44 1.90653 -0.00159 0.00000 0.00161 0.00127 1.90780 A45 2.01883 0.00316 0.00000 0.00195 0.00210 2.02092 A46 2.35078 -0.00011 0.00000 0.00588 0.00584 2.35661 A47 1.90501 0.00026 0.00000 -0.00254 -0.00345 1.90156 A48 2.02635 -0.00012 0.00000 -0.00131 -0.00135 2.02501 A49 1.88477 -0.00082 0.00000 0.00089 0.00052 1.88530 D1 -1.13014 0.00022 0.00000 -0.02915 -0.02630 -1.15644 D2 -2.92529 -0.00018 0.00000 -0.04468 -0.04369 -2.96897 D3 0.59299 0.00006 0.00000 0.00757 0.00778 0.60076 D4 1.84244 0.00017 0.00000 -0.02835 -0.02654 1.81590 D5 0.04730 -0.00023 0.00000 -0.04389 -0.04393 0.00337 D6 -2.71762 0.00001 0.00000 0.00836 0.00753 -2.71008 D7 0.04085 -0.00016 0.00000 -0.04671 -0.04666 -0.00580 D8 3.01900 -0.00039 0.00000 -0.04833 -0.04938 2.96961 D9 -2.93254 -0.00010 0.00000 -0.04740 -0.04633 -2.97887 D10 0.04560 -0.00033 0.00000 -0.04901 -0.04906 -0.00346 D11 3.07649 0.00104 0.00000 0.15976 0.15905 -3.04765 D12 0.84967 0.00104 0.00000 0.16618 0.16595 1.01563 D13 -1.07396 0.00007 0.00000 0.14362 0.14295 -0.93101 D14 -1.06928 0.00011 0.00000 0.15198 0.15162 -0.91766 D15 2.98710 0.00011 0.00000 0.15840 0.15852 -3.13757 D16 1.06347 -0.00086 0.00000 0.13584 0.13552 1.19898 D17 0.97577 0.00044 0.00000 0.15208 0.15226 1.12803 D18 -1.25104 0.00044 0.00000 0.15850 0.15916 -1.09188 D19 3.10851 -0.00052 0.00000 0.13594 0.13615 -3.03852 D20 -0.66324 -0.00056 0.00000 0.07472 0.07455 -0.58869 D21 -2.82708 -0.00023 0.00000 0.07536 0.07625 -2.75083 D22 1.43794 -0.00020 0.00000 0.07713 0.07774 1.51568 D23 1.09571 -0.00036 0.00000 0.09017 0.08773 1.18344 D24 -1.06814 -0.00003 0.00000 0.09080 0.08943 -0.97871 D25 -3.08630 0.00000 0.00000 0.09257 0.09091 -2.99539 D26 2.83862 -0.00003 0.00000 0.12540 0.12441 2.96304 D27 0.67478 0.00030 0.00000 0.12603 0.12611 0.80089 D28 -1.34338 0.00033 0.00000 0.12780 0.12760 -1.21579 D29 1.17166 -0.00049 0.00000 -0.02578 -0.02885 1.14281 D30 -1.80586 -0.00020 0.00000 -0.02417 -0.02611 -1.83197 D31 2.98283 -0.00039 0.00000 -0.03771 -0.03878 2.94405 D32 0.00530 -0.00010 0.00000 -0.03609 -0.03603 -0.03073 D33 -0.57746 0.00022 0.00000 -0.00164 -0.00196 -0.57941 D34 2.72820 0.00051 0.00000 -0.00003 0.00079 2.72899 D35 -1.16043 0.00062 0.00000 0.16952 0.16959 -0.99084 D36 2.88833 0.00119 0.00000 0.18147 0.18252 3.07085 D37 0.79951 0.00162 0.00000 0.16028 0.15962 0.95913 D38 2.99705 0.00025 0.00000 0.17180 0.17171 -3.11442 D39 0.76263 0.00083 0.00000 0.18374 0.18465 0.94728 D40 -1.32619 0.00125 0.00000 0.16256 0.16174 -1.16445 D41 0.96582 -0.00008 0.00000 0.15950 0.15859 1.12441 D42 -1.26860 0.00049 0.00000 0.17145 0.17152 -1.09708 D43 2.92576 0.00092 0.00000 0.15027 0.14862 3.07438 D44 2.61575 -0.00067 0.00000 0.08216 0.08102 2.69678 D45 -1.65615 -0.00024 0.00000 0.08537 0.08458 -1.57157 D46 0.45601 -0.00017 0.00000 0.08386 0.08383 0.53984 D47 0.86304 0.00031 0.00000 0.08288 0.08439 0.94743 D48 2.87432 0.00075 0.00000 0.08609 0.08794 2.96226 D49 -1.29670 0.00082 0.00000 0.08458 0.08719 -1.20951 D50 -0.92418 -0.00004 0.00000 0.11167 0.11161 -0.81257 D51 1.08710 0.00039 0.00000 0.11488 0.11517 1.20227 D52 -3.08392 0.00046 0.00000 0.11337 0.11441 -2.96951 D53 0.17330 0.00011 0.00000 -0.18667 -0.18737 -0.01407 D54 1.94204 -0.00046 0.00000 -0.20050 -0.20211 1.73994 D55 -1.76419 0.00038 0.00000 -0.11424 -0.11577 -1.87996 D56 -1.62993 -0.00009 0.00000 -0.16942 -0.16817 -1.79810 D57 0.13881 -0.00066 0.00000 -0.18325 -0.18291 -0.04410 D58 2.71576 0.00018 0.00000 -0.09700 -0.09657 2.61919 D59 1.95997 -0.00034 0.00000 -0.09420 -0.09342 1.86655 D60 -2.55448 -0.00090 0.00000 -0.10803 -0.10815 -2.66263 D61 0.02247 -0.00006 0.00000 -0.02178 -0.02181 0.00066 D62 -1.22739 0.00020 0.00000 0.06467 0.06077 -1.16662 D63 1.90140 0.00067 0.00000 0.07464 0.06991 1.97131 D64 0.40703 -0.00076 0.00000 0.09863 0.09861 0.50564 D65 -2.74737 -0.00029 0.00000 0.10860 0.10774 -2.63962 D66 3.11929 -0.00030 0.00000 0.03228 0.03418 -3.12971 D67 -0.03511 0.00017 0.00000 0.04225 0.04332 0.00821 D68 1.23583 -0.00129 0.00000 -0.05687 -0.05313 1.18269 D69 -1.95859 -0.00059 0.00000 -0.00581 -0.00075 -1.95934 D70 -3.09191 -0.00065 0.00000 -0.05615 -0.05850 3.13277 D71 -0.00314 0.00004 0.00000 -0.00509 -0.00611 -0.00925 D72 -0.46332 -0.00004 0.00000 0.00551 0.00618 -0.45714 D73 2.62544 0.00065 0.00000 0.05657 0.05857 2.68402 D74 0.14212 -0.00026 0.00000 -0.11139 -0.11139 0.03073 D75 2.30946 -0.00037 0.00000 -0.11446 -0.11509 2.19438 D76 -1.94357 -0.00030 0.00000 -0.11292 -0.11327 -2.05684 D77 -2.01567 0.00010 0.00000 -0.11193 -0.11125 -2.12692 D78 0.15168 -0.00001 0.00000 -0.11500 -0.11495 0.03672 D79 2.18183 0.00006 0.00000 -0.11346 -0.11314 2.06869 D80 2.23838 0.00004 0.00000 -0.11229 -0.11197 2.12641 D81 -1.87746 -0.00008 0.00000 -0.11535 -0.11567 -1.99313 D82 0.15270 -0.00001 0.00000 -0.11382 -0.11386 0.03884 D83 0.03297 -0.00016 0.00000 -0.04505 -0.04700 -0.01403 D84 -3.11865 0.00018 0.00000 -0.03729 -0.03986 3.12468 D85 -0.01883 0.00008 0.00000 0.03141 0.03324 0.01441 D86 3.08095 0.00062 0.00000 0.07208 0.07471 -3.12753 Item Value Threshold Converged? Maximum Force 0.006734 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.487666 0.001800 NO RMS Displacement 0.111808 0.001200 NO Predicted change in Energy=-2.006624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036393 0.147936 -0.131834 2 6 0 0.270680 -0.082245 0.303516 3 6 0 -0.611676 2.480417 0.188139 4 6 0 -1.482764 1.470375 -0.192148 5 1 0 -1.638313 -0.664496 -0.566271 6 1 0 -2.440775 1.710325 -0.678812 7 6 0 1.271076 0.847560 -1.350929 8 1 0 2.228638 0.511843 -0.942709 9 6 0 0.835678 2.189785 -1.419004 10 1 0 1.376438 3.060960 -1.040578 11 1 0 -0.862428 3.533182 -0.022153 12 1 0 0.717013 -1.086480 0.212864 13 6 0 0.387386 2.245540 1.272053 14 1 0 1.265778 2.932383 1.141614 15 1 0 -0.093904 2.531097 2.248883 16 6 0 0.863051 0.801140 1.348992 17 1 0 1.983332 0.763826 1.295835 18 1 0 0.575150 0.373642 2.350329 19 6 0 0.640045 0.137256 -2.502291 20 6 0 -0.056326 2.302330 -2.602261 21 8 0 0.654164 -1.008202 -2.918958 22 8 0 -0.698986 3.203929 -3.116722 23 8 0 -0.138798 1.043523 -3.235572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.392328 2.712766 0.000000 4 C 1.397043 2.393926 1.386939 0.000000 5 H 1.100495 2.177109 3.393170 2.172979 0.000000 6 H 2.170837 3.395624 2.165698 1.101000 2.509260 7 C 2.701866 2.145348 2.929114 3.051936 3.371431 8 H 3.383840 2.395750 3.636136 3.905974 4.059408 9 C 3.054604 2.906617 2.182249 2.719908 3.872300 10 H 3.890151 3.592913 2.408188 3.380063 4.815881 11 H 3.391487 3.802803 1.102458 2.160761 4.303321 12 H 2.171873 1.102687 3.806413 3.397140 2.516482 13 C 2.897929 2.523939 1.492703 2.498446 3.993896 14 H 3.830771 3.283384 2.153652 3.386868 4.928301 15 H 3.497936 3.278251 2.125399 3.002116 4.530133 16 C 2.495478 1.491407 2.518406 2.885453 3.474644 17 H 3.396513 2.152606 3.302687 3.837595 4.315537 18 H 2.968022 2.118957 3.243782 3.449932 3.805747 19 C 2.903381 2.838514 3.780955 3.408853 3.095464 20 C 3.421250 3.773152 2.850695 2.921561 3.930649 21 O 3.458714 3.374729 4.840131 4.259730 3.302836 22 O 4.285147 4.841200 3.384258 3.488932 4.727774 23 O 3.352751 3.736331 3.743004 3.354233 3.505859 6 7 8 9 10 6 H 0.000000 7 C 3.869618 0.000000 8 H 4.827983 1.093743 0.000000 9 C 3.393067 1.412719 2.232193 0.000000 10 H 4.065242 2.237534 2.689576 1.092965 0.000000 11 H 2.499037 3.678323 4.419345 2.576718 2.504537 12 H 4.311476 2.548126 2.484954 3.662102 4.382603 13 C 3.477186 3.100854 3.361709 2.728711 2.644125 14 H 4.306496 3.249505 3.336242 2.700593 2.188776 15 H 3.840946 4.201918 4.433718 3.799213 3.641870 16 C 3.981692 2.730973 2.683359 3.096916 3.328723 17 H 4.936377 2.742203 2.265999 3.274266 3.332262 18 H 4.478641 3.795817 3.687442 4.192151 4.400226 19 C 3.910380 1.492771 2.257485 2.329089 3.350659 20 C 3.120212 2.333278 3.343803 1.486080 2.251041 21 O 4.689061 2.506621 2.948739 3.536938 4.539611 22 O 3.347848 3.542830 4.532620 2.503183 2.939081 23 O 3.504389 2.361784 3.338361 2.358694 3.344247 11 12 13 14 15 11 H 0.000000 12 H 4.887857 0.000000 13 C 2.212471 3.511822 0.000000 14 H 2.498915 4.161127 1.122648 0.000000 15 H 2.598540 4.229636 1.125779 1.798836 0.000000 16 C 3.510182 2.207991 1.522652 2.178850 2.172169 17 H 4.183871 2.489985 2.177863 2.289389 2.889024 18 H 4.204522 2.592458 2.168395 2.912922 2.261092 19 C 4.465515 2.979181 4.330632 4.634901 5.370550 20 C 2.970144 4.472920 3.900054 4.020140 4.856681 21 O 5.596044 3.133431 5.312494 5.691267 6.308156 22 O 3.116324 5.612379 4.621695 4.697601 5.441374 23 O 4.128935 4.142588 4.694721 4.969947 5.682793 16 17 18 19 20 16 C 0.000000 17 H 1.122162 0.000000 18 H 1.126196 1.801994 0.000000 19 C 3.914442 4.077103 4.858808 0.000000 20 C 4.325648 4.660724 5.352266 2.276504 0.000000 21 O 4.640340 4.761434 5.448039 1.218969 3.400693 22 O 5.306219 5.711356 6.286700 3.402206 1.220886 23 O 4.699008 5.011518 5.671046 1.402004 1.411552 21 22 23 21 O 0.000000 22 O 4.428563 0.000000 23 O 2.222298 2.235014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857340 -0.720184 1.428945 2 6 0 1.302880 -1.361096 0.270636 3 6 0 1.314631 1.351145 0.322729 4 6 0 0.862794 0.676728 1.447275 5 1 0 0.367370 -1.286873 2.235099 6 1 0 0.372926 1.222156 2.268699 7 6 0 -0.278632 -0.705954 -1.022472 8 1 0 0.127576 -1.338541 -1.816891 9 6 0 -0.279623 0.706764 -1.020899 10 1 0 0.156598 1.350731 -1.788746 11 1 0 1.158878 2.438786 0.232213 12 1 0 1.164473 -2.448375 0.149859 13 6 0 2.401751 0.769545 -0.518743 14 1 0 2.325841 1.158797 -1.569010 15 1 0 3.384072 1.142354 -0.114470 16 6 0 2.406621 -0.753076 -0.527086 17 1 0 2.371857 -1.130084 -1.583449 18 1 0 3.377142 -1.118572 -0.087972 19 6 0 -1.479123 -1.132557 -0.244527 20 6 0 -1.470791 1.143930 -0.247311 21 8 0 -1.958727 -2.205828 0.077896 22 8 0 -1.945754 2.222711 0.070814 23 8 0 -2.174747 0.002886 0.194213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599436 0.8526787 0.6486701 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 468.2892268390 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) = -0.512369799802E-01 A.U. after 16 cycles Convg = 0.2801D-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 0.002935789 -0.000546362 0.000531974 2 6 -0.002079495 0.000391459 -0.000450277 3 6 0.005632044 0.004666621 0.001946057 4 6 -0.003856378 -0.004012278 -0.001697290 5 1 0.000263720 0.000061632 0.000014866 6 1 -0.000162366 -0.000191489 -0.000077567 7 6 -0.001490781 0.003738475 -0.001327191 8 1 -0.000751897 -0.000705689 0.000029235 9 6 0.000780147 -0.002745918 0.002029867 10 1 -0.000230619 -0.000149677 -0.000585076 11 1 0.000091739 0.000086207 0.000120410 12 1 -0.000518718 0.000107911 -0.000598152 13 6 -0.001055237 -0.000077203 -0.001695494 14 1 -0.000097789 -0.000030673 0.000065344 15 1 -0.000295788 -0.000286424 -0.000136619 16 6 0.000143450 0.000042136 0.000227024 17 1 0.000055107 0.000019203 -0.000147705 18 1 0.000203767 -0.000070332 0.000087415 19 6 0.002113023 -0.000002014 0.004130178 20 6 -0.001285724 0.000179416 -0.000851562 21 8 0.001660211 -0.005111293 -0.000824967 22 8 0.000943639 -0.000471917 0.000224605 23 8 -0.002997844 0.005108211 -0.001015076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632044 RMS 0.001836268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005254918 RMS 0.000895801 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 13 16 17 22 24 25 26 27 28 31 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 --- -0.09172 0.00093 0.00298 0.00819 0.00938 Eigenvalues --- 0.01070 0.01155 0.01357 0.01701 0.02023 Eigenvalues --- 0.02282 0.02496 0.02766 0.02865 0.03072 Eigenvalues --- 0.03296 0.03439 0.03532 0.03660 0.03744 Eigenvalues --- 0.03923 0.04117 0.04295 0.04392 0.05109 Eigenvalues --- 0.06038 0.06302 0.06572 0.06890 0.07305 Eigenvalues --- 0.07923 0.09276 0.09750 0.10129 0.10607 Eigenvalues --- 0.11647 0.13506 0.15282 0.15867 0.20922 Eigenvalues --- 0.27304 0.29081 0.31443 0.32607 0.33863 Eigenvalues --- 0.35710 0.36845 0.39154 0.39543 0.39884 Eigenvalues --- 0.40093 0.40151 0.40401 0.40632 0.40801 Eigenvalues --- 0.43421 0.44892 0.45336 0.48353 0.49861 Eigenvalues --- 0.68627 0.96373 0.96668 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.61327 0.60761 -0.15140 -0.13141 0.11764 D73 D6 R7 D33 D64 1 0.11145 -0.10778 -0.10489 0.10014 -0.09761 RFO step: Lambda0=1.035796757D-05 Lambda=-5.40019756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01269742 RMS(Int)= 0.00013919 Iteration 2 RMS(Cart)= 0.00016632 RMS(Int)= 0.00005507 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 -0.00243 0.00000 -0.00697 -0.00695 2.63256 R2 2.64003 0.00000 0.00000 0.00045 0.00044 2.64047 R3 2.07963 -0.00020 0.00000 0.00027 0.00027 2.07990 R4 4.05412 -0.00076 0.00000 0.02787 0.02785 4.08197 R5 2.08378 -0.00026 0.00000 -0.00062 -0.00062 2.08316 R6 2.81835 0.00006 0.00000 -0.00170 -0.00169 2.81666 R7 2.62093 0.00525 0.00000 0.01214 0.01211 2.63305 R8 4.12385 -0.00116 0.00000 -0.03209 -0.03209 4.09176 R9 2.08334 0.00004 0.00000 -0.00023 -0.00023 2.08311 R10 2.82080 -0.00205 0.00000 -0.00468 -0.00466 2.81613 R11 2.08059 0.00013 0.00000 -0.00070 -0.00070 2.07988 R12 2.06687 -0.00043 0.00000 -0.00136 -0.00136 2.06551 R13 2.66965 -0.00200 0.00000 -0.00852 -0.00851 2.66114 R14 2.82093 -0.00131 0.00000 -0.00643 -0.00640 2.81453 R15 2.06540 -0.00044 0.00000 -0.00008 -0.00008 2.06532 R16 2.80828 0.00043 0.00000 0.00553 0.00552 2.81380 R17 2.12150 -0.00010 0.00000 -0.00033 -0.00033 2.12117 R18 2.12741 -0.00006 0.00000 0.00064 0.00064 2.12805 R19 2.87739 -0.00007 0.00000 0.00081 0.00084 2.87823 R20 2.12058 0.00006 0.00000 0.00035 0.00035 2.12092 R21 2.12820 0.00005 0.00000 -0.00004 -0.00004 2.12817 R22 2.30352 0.00510 0.00000 0.00336 0.00336 2.30688 R23 2.64940 0.00508 0.00000 0.01439 0.01438 2.66379 R24 2.30714 -0.00094 0.00000 -0.00067 -0.00067 2.30647 R25 2.66745 -0.00105 0.00000 -0.00480 -0.00484 2.66261 A1 2.05833 0.00069 0.00000 0.00510 0.00514 2.06346 A2 2.10972 -0.00049 0.00000 -0.00268 -0.00270 2.10702 A3 2.10252 -0.00019 0.00000 -0.00257 -0.00258 2.09994 A4 1.69570 -0.00005 0.00000 -0.00807 -0.00803 1.68767 A5 2.09813 -0.00065 0.00000 -0.00436 -0.00449 2.09364 A6 2.08583 0.00064 0.00000 0.00594 0.00583 2.09166 A7 1.71385 0.00016 0.00000 -0.00315 -0.00311 1.71074 A8 1.66963 -0.00030 0.00000 -0.01056 -0.01057 1.65905 A9 2.02227 0.00010 0.00000 0.00752 0.00747 2.02974 A10 1.68871 -0.00065 0.00000 -0.00147 -0.00142 1.68729 A11 2.09471 0.00040 0.00000 -0.00058 -0.00060 2.09411 A12 2.10003 -0.00041 0.00000 -0.00623 -0.00628 2.09376 A13 1.70878 0.00026 0.00000 0.00270 0.00269 1.71148 A14 1.64077 0.00027 0.00000 0.01245 0.01242 1.65319 A15 2.02751 0.00006 0.00000 0.00183 0.00179 2.02930 A16 2.06787 -0.00123 0.00000 -0.00449 -0.00450 2.06336 A17 2.09832 0.00038 0.00000 0.00171 0.00172 2.10004 A18 2.10480 0.00082 0.00000 0.00230 0.00231 2.10711 A19 1.55819 0.00005 0.00000 -0.01070 -0.01068 1.54751 A20 1.88097 0.00047 0.00000 -0.00213 -0.00216 1.87881 A21 1.76344 -0.00112 0.00000 -0.01756 -0.01750 1.74594 A22 2.18883 -0.00026 0.00000 0.01197 0.01189 2.20073 A23 2.10820 -0.00080 0.00000 -0.00462 -0.00498 2.10322 A24 1.85942 0.00127 0.00000 0.00803 0.00796 1.86738 A25 1.87073 0.00022 0.00000 0.00600 0.00593 1.87665 A26 1.53779 0.00008 0.00000 0.00702 0.00702 1.54481 A27 1.74996 -0.00042 0.00000 -0.00222 -0.00221 1.74775 A28 2.19954 -0.00015 0.00000 0.00286 0.00277 2.20231 A29 1.87058 0.00053 0.00000 -0.00243 -0.00242 1.86817 A30 2.10865 -0.00036 0.00000 -0.00619 -0.00617 2.10248 A31 1.92095 -0.00026 0.00000 0.00040 0.00040 1.92135 A32 1.87971 -0.00007 0.00000 -0.00376 -0.00373 1.87597 A33 1.97691 0.00041 0.00000 0.00542 0.00537 1.98227 A34 1.85473 0.00016 0.00000 0.00290 0.00289 1.85762 A35 1.91964 -0.00012 0.00000 -0.00111 -0.00113 1.91851 A36 1.90745 -0.00014 0.00000 -0.00408 -0.00404 1.90340 A37 1.98491 -0.00004 0.00000 -0.00275 -0.00281 1.98210 A38 1.92157 0.00014 0.00000 0.00068 0.00070 1.92227 A39 1.87224 -0.00013 0.00000 0.00225 0.00226 1.87450 A40 1.91880 -0.00023 0.00000 -0.00005 -0.00008 1.91872 A41 1.90197 0.00031 0.00000 0.00152 0.00158 1.90355 A42 1.85950 -0.00003 0.00000 -0.00150 -0.00151 1.85799 A43 2.35446 -0.00133 0.00000 -0.00308 -0.00309 2.35137 A44 1.90780 -0.00136 0.00000 -0.00542 -0.00544 1.90235 A45 2.02092 0.00269 0.00000 0.00853 0.00852 2.02944 A46 2.35661 -0.00019 0.00000 -0.00435 -0.00433 2.35229 A47 1.90156 0.00001 0.00000 0.00104 0.00095 1.90251 A48 2.02501 0.00019 0.00000 0.00330 0.00333 2.02833 A49 1.88530 -0.00043 0.00000 -0.00086 -0.00096 1.88433 D1 -1.15644 0.00007 0.00000 0.00369 0.00372 -1.15272 D2 -2.96897 0.00009 0.00000 0.01372 0.01362 -2.95536 D3 0.60076 -0.00016 0.00000 -0.01214 -0.01218 0.58858 D4 1.81590 0.00010 0.00000 0.00248 0.00253 1.81843 D5 0.00337 0.00012 0.00000 0.01251 0.01243 0.01579 D6 -2.71008 -0.00013 0.00000 -0.01335 -0.01337 -2.72346 D7 -0.00580 0.00015 0.00000 0.00773 0.00771 0.00190 D8 2.96961 0.00007 0.00000 0.00472 0.00473 2.97434 D9 -2.97887 0.00015 0.00000 0.00895 0.00891 -2.96996 D10 -0.00346 0.00007 0.00000 0.00594 0.00593 0.00247 D11 -3.04765 0.00064 0.00000 -0.00236 -0.00234 -3.04999 D12 1.01563 0.00080 0.00000 -0.01053 -0.01047 1.00515 D13 -0.93101 -0.00029 0.00000 -0.01127 -0.01122 -0.94223 D14 -0.91766 -0.00001 0.00000 -0.00964 -0.00967 -0.92732 D15 -3.13757 0.00014 0.00000 -0.01782 -0.01780 3.12782 D16 1.19898 -0.00094 0.00000 -0.01856 -0.01855 1.18043 D17 1.12803 0.00005 0.00000 -0.00475 -0.00477 1.12326 D18 -1.09188 0.00021 0.00000 -0.01293 -0.01290 -1.10478 D19 -3.03852 -0.00088 0.00000 -0.01367 -0.01365 -3.05217 D20 -0.58869 -0.00027 0.00000 0.01958 0.01956 -0.56912 D21 -2.75083 -0.00004 0.00000 0.02115 0.02118 -2.72965 D22 1.51568 0.00000 0.00000 0.02133 0.02136 1.53704 D23 1.18344 -0.00037 0.00000 0.00512 0.00505 1.18849 D24 -0.97871 -0.00014 0.00000 0.00668 0.00667 -0.97204 D25 -2.99539 -0.00010 0.00000 0.00687 0.00685 -2.98854 D26 2.96304 -0.00033 0.00000 -0.00237 -0.00248 2.96056 D27 0.80089 -0.00010 0.00000 -0.00080 -0.00086 0.80003 D28 -1.21579 -0.00006 0.00000 -0.00061 -0.00068 -1.21647 D29 1.14281 -0.00011 0.00000 0.00516 0.00515 1.14796 D30 -1.83197 0.00001 0.00000 0.00824 0.00821 -1.82376 D31 2.94405 -0.00011 0.00000 0.00728 0.00730 2.95136 D32 -0.03073 0.00002 0.00000 0.01036 0.01036 -0.02037 D33 -0.57941 0.00005 0.00000 -0.00730 -0.00725 -0.58667 D34 2.72899 0.00017 0.00000 -0.00422 -0.00420 2.72479 D35 -0.99084 0.00012 0.00000 -0.01264 -0.01263 -1.00347 D36 3.07085 0.00021 0.00000 -0.01940 -0.01940 3.05146 D37 0.95913 0.00059 0.00000 -0.01429 -0.01429 0.94483 D38 -3.11442 -0.00020 0.00000 -0.01229 -0.01228 -3.12670 D39 0.94728 -0.00011 0.00000 -0.01906 -0.01904 0.92824 D40 -1.16445 0.00027 0.00000 -0.01394 -0.01394 -1.17839 D41 1.12441 -0.00034 0.00000 -0.01696 -0.01698 1.10743 D42 -1.09708 -0.00026 0.00000 -0.02372 -0.02374 -1.12082 D43 3.07438 0.00013 0.00000 -0.01860 -0.01864 3.05574 D44 2.69678 -0.00025 0.00000 0.01791 0.01790 2.71468 D45 -1.57157 -0.00023 0.00000 0.01947 0.01947 -1.55210 D46 0.53984 -0.00020 0.00000 0.01514 0.01517 0.55501 D47 0.94743 0.00041 0.00000 0.01318 0.01321 0.96064 D48 2.96226 0.00043 0.00000 0.01474 0.01478 2.97704 D49 -1.20951 0.00047 0.00000 0.01041 0.01048 -1.19903 D50 -0.81257 -0.00002 0.00000 0.00345 0.00344 -0.80913 D51 1.20227 -0.00001 0.00000 0.00501 0.00501 1.20728 D52 -2.96951 0.00003 0.00000 0.00068 0.00071 -2.96880 D53 -0.01407 0.00033 0.00000 0.01352 0.01352 -0.00054 D54 1.73994 0.00054 0.00000 0.02883 0.02883 1.76876 D55 -1.87996 0.00050 0.00000 0.01453 0.01456 -1.86540 D56 -1.79810 0.00001 0.00000 0.02355 0.02368 -1.77442 D57 -0.04410 0.00021 0.00000 0.03886 0.03899 -0.00511 D58 2.61919 0.00018 0.00000 0.02456 0.02472 2.64391 D59 1.86655 -0.00019 0.00000 -0.00371 -0.00372 1.86284 D60 -2.66263 0.00001 0.00000 0.01159 0.01159 -2.65104 D61 0.00066 -0.00003 0.00000 -0.00270 -0.00268 -0.00202 D62 -1.16662 0.00017 0.00000 -0.02964 -0.02974 -1.19636 D63 1.97131 0.00037 0.00000 -0.01798 -0.01804 1.95327 D64 0.50564 -0.00067 0.00000 -0.05444 -0.05431 0.45133 D65 -2.63962 -0.00046 0.00000 -0.04278 -0.04260 -2.68223 D66 -3.12971 -0.00032 0.00000 -0.02293 -0.02293 3.13055 D67 0.00821 -0.00012 0.00000 -0.01127 -0.01123 -0.00301 D68 1.18269 0.00003 0.00000 0.02230 0.02233 1.20502 D69 -1.95934 -0.00009 0.00000 0.01076 0.01086 -1.94847 D70 3.13277 0.00026 0.00000 0.02719 0.02715 -3.12327 D71 -0.00925 0.00014 0.00000 0.01565 0.01568 0.00643 D72 -0.45714 0.00028 0.00000 0.01670 0.01673 -0.44041 D73 2.68402 0.00015 0.00000 0.00516 0.00527 2.68929 D74 0.03073 -0.00023 0.00000 -0.02125 -0.02126 0.00947 D75 2.19438 -0.00026 0.00000 -0.02241 -0.02245 2.17193 D76 -2.05684 -0.00025 0.00000 -0.02338 -0.02341 -2.08025 D77 -2.12692 -0.00010 0.00000 -0.02484 -0.02482 -2.15174 D78 0.03672 -0.00013 0.00000 -0.02601 -0.02601 0.01071 D79 2.06869 -0.00012 0.00000 -0.02698 -0.02697 2.04172 D80 2.12641 -0.00015 0.00000 -0.02534 -0.02533 2.10107 D81 -1.99313 -0.00018 0.00000 -0.02651 -0.02652 -2.01966 D82 0.03884 -0.00017 0.00000 -0.02748 -0.02748 0.01136 D83 -0.01403 0.00021 0.00000 0.02113 0.02108 0.00705 D84 3.12468 0.00036 0.00000 0.03028 0.03033 -3.12818 D85 0.01441 -0.00022 0.00000 -0.02273 -0.02272 -0.00831 D86 -3.12753 -0.00032 0.00000 -0.03181 -0.03179 3.12387 Item Value Threshold Converged? Maximum Force 0.005255 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.057855 0.001800 NO RMS Displacement 0.012674 0.001200 NO Predicted change in Energy=-2.738167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035406 0.154228 -0.137098 2 6 0 0.263150 -0.085101 0.306941 3 6 0 -0.597710 2.486884 0.182678 4 6 0 -1.478972 1.477736 -0.199968 5 1 0 -1.636600 -0.654817 -0.579149 6 1 0 -2.434014 1.721043 -0.689945 7 6 0 1.274595 0.859522 -1.351565 8 1 0 2.224881 0.517248 -0.933831 9 6 0 0.830475 2.194207 -1.418262 10 1 0 1.371319 3.072953 -1.058026 11 1 0 -0.845352 3.541367 -0.021965 12 1 0 0.703818 -1.090238 0.203460 13 6 0 0.387932 2.240423 1.272892 14 1 0 1.267401 2.928761 1.160310 15 1 0 -0.108368 2.514166 2.245974 16 6 0 0.865526 0.796057 1.347288 17 1 0 1.985454 0.759561 1.283347 18 1 0 0.589263 0.368542 2.351869 19 6 0 0.643122 0.133334 -2.488300 20 6 0 -0.073239 2.294895 -2.597364 21 8 0 0.684780 -1.013608 -2.904250 22 8 0 -0.707202 3.197465 -3.120004 23 8 0 -0.166785 1.030998 -3.213050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.394810 2.715074 0.000000 4 C 1.397274 2.394661 1.393349 0.000000 5 H 1.100636 2.172276 3.395579 2.171729 0.000000 6 H 2.171785 3.395678 2.172555 1.100627 2.508556 7 C 2.703419 2.160087 2.916802 3.048031 3.371188 8 H 3.375802 2.398068 3.618436 3.896103 4.050997 9 C 3.047033 2.914349 2.165267 2.707604 3.861025 10 H 3.893506 3.614482 2.399979 3.377150 4.813852 11 H 3.394420 3.806340 1.102334 2.166041 4.306331 12 H 2.165543 1.102360 3.806601 3.394380 2.505918 13 C 2.892433 2.521248 1.490234 2.497266 3.988885 14 H 3.832000 3.289395 2.151664 3.390929 4.929602 15 H 3.479617 3.264056 2.120705 2.989210 4.512125 16 C 2.495774 1.490510 2.521164 2.890564 3.475174 17 H 3.392593 2.152476 3.296642 3.836437 4.311454 18 H 2.980006 2.119875 3.256020 3.466955 3.820026 19 C 2.888952 2.829393 3.770011 3.398112 3.076227 20 C 3.400166 3.769950 2.835589 2.896782 3.901037 21 O 3.461216 3.369221 4.840181 4.266352 3.305092 22 O 4.273961 4.843632 3.380033 3.475587 4.707420 23 O 3.314319 3.717642 3.719714 3.316636 3.455396 6 7 8 9 10 6 H 0.000000 7 C 3.864419 0.000000 8 H 4.818081 1.093022 0.000000 9 C 3.378049 1.408217 2.234107 0.000000 10 H 4.055084 2.234904 2.697336 1.092921 0.000000 11 H 2.506716 3.668010 4.404898 2.563763 2.491278 12 H 4.306677 2.558410 2.488188 3.665189 4.401030 13 C 3.476473 3.095292 3.348633 2.727689 2.663331 14 H 4.310742 3.254430 3.334305 2.716525 2.225444 15 H 3.828485 4.194367 4.420735 3.796107 3.663076 16 C 3.986588 2.730417 2.670035 3.099084 3.350465 17 H 4.934574 2.730948 2.243195 3.269691 3.348279 18 H 4.496898 3.798179 3.673308 4.195846 4.421858 19 C 3.901752 1.489386 2.250716 2.329652 3.349226 20 C 3.088821 2.330014 3.347943 1.488999 2.249819 21 O 4.701950 2.503463 2.932232 3.538285 4.536503 22 O 3.326693 3.538484 4.534317 2.503378 2.930445 23 O 3.461581 2.360531 3.343478 2.359840 3.343572 11 12 13 14 15 11 H 0.000000 12 H 4.889020 0.000000 13 C 2.211357 3.512374 0.000000 14 H 2.497356 4.169598 1.122475 0.000000 15 H 2.596504 4.221758 1.126116 1.800915 0.000000 16 C 3.512646 2.211923 1.523096 2.178277 2.169793 17 H 4.178007 2.496098 2.178333 2.288267 2.896442 18 H 4.214265 2.599389 2.169945 2.904205 2.258673 19 C 4.462404 2.957429 4.318739 4.638587 5.352237 20 C 2.963534 4.461789 3.898016 4.039705 4.848426 21 O 5.603273 3.108714 5.303333 5.692308 6.292780 22 O 3.120127 5.605425 4.627394 4.721477 5.442353 23 O 4.116482 4.114625 4.679112 4.978420 5.657220 16 17 18 19 20 16 C 0.000000 17 H 1.122345 0.000000 18 H 1.126177 1.801106 0.000000 19 C 3.898769 4.052078 4.846179 0.000000 20 C 4.322971 4.653535 5.352070 2.279784 0.000000 21 O 4.624190 4.729890 5.435647 1.220748 3.408073 22 O 5.310078 5.708176 6.294841 3.407540 1.220531 23 O 4.681618 4.992334 5.654978 1.409615 1.408991 21 22 23 21 O 0.000000 22 O 4.440417 0.000000 23 O 2.236277 2.234790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846376 -0.701952 1.432600 2 6 0 1.304934 -1.356251 0.291411 3 6 0 1.303685 1.358803 0.301551 4 6 0 0.846792 0.695310 1.438409 5 1 0 0.347348 -1.260753 2.238895 6 1 0 0.350130 1.247775 2.250499 7 6 0 -0.276434 -0.702002 -1.026622 8 1 0 0.142555 -1.343562 -1.806074 9 6 0 -0.279234 0.706210 -1.023920 10 1 0 0.140638 1.353760 -1.797782 11 1 0 1.152056 2.445916 0.199890 12 1 0 1.155933 -2.443072 0.182700 13 6 0 2.400024 0.766472 -0.515752 14 1 0 2.344849 1.148749 -1.569683 15 1 0 3.375587 1.137486 -0.092948 16 6 0 2.405202 -0.756615 -0.515722 17 1 0 2.363930 -1.139438 -1.569952 18 1 0 3.378406 -1.121158 -0.081837 19 6 0 -1.465022 -1.141147 -0.243882 20 6 0 -1.470538 1.138629 -0.242303 21 8 0 -1.942507 -2.223171 0.058540 22 8 0 -1.956446 2.217224 0.058067 23 8 0 -2.156815 -0.002859 0.217353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577769 0.8576786 0.6505196 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 468.5759364737 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) = -0.514995066663E-01 A.U. after 14 cycles Convg = 0.8529D-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 -0.000129236 0.000036768 -0.000052627 2 6 -0.000108939 -0.000019912 0.000060860 3 6 -0.000335328 -0.000446077 -0.000328508 4 6 0.000332445 0.000384057 0.000106999 5 1 -0.000033493 -0.000015475 0.000041744 6 1 0.000022804 0.000010855 -0.000001296 7 6 0.000194085 -0.000054920 -0.000054886 8 1 -0.000051093 -0.000049256 0.000075751 9 6 -0.000031233 0.000387661 0.000076290 10 1 0.000037139 -0.000022279 -0.000008147 11 1 -0.000006393 -0.000022353 0.000004363 12 1 0.000042362 0.000005460 0.000016412 13 6 0.000109435 -0.000105424 0.000136991 14 1 -0.000022672 0.000034212 0.000026309 15 1 -0.000019337 0.000015295 -0.000011856 16 6 0.000010791 0.000043025 -0.000012659 17 1 -0.000002545 -0.000030406 -0.000097598 18 1 0.000053434 0.000012392 0.000013260 19 6 -0.000307908 -0.000026805 -0.000258618 20 6 0.000099536 -0.000222531 0.000011674 21 8 -0.000064958 0.000626726 -0.000005136 22 8 -0.000085776 0.000047437 0.000005293 23 8 0.000296881 -0.000588449 0.000255386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626726 RMS 0.000175884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000669976 RMS 0.000094464 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 13 16 17 21 22 24 25 26 27 28 31 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 --- -0.09147 0.00124 0.00271 0.00755 0.00937 Eigenvalues --- 0.01091 0.01113 0.01374 0.01689 0.02014 Eigenvalues --- 0.02288 0.02492 0.02755 0.02847 0.03089 Eigenvalues --- 0.03298 0.03441 0.03525 0.03663 0.03744 Eigenvalues --- 0.03920 0.04139 0.04290 0.04388 0.05100 Eigenvalues --- 0.06030 0.06282 0.06577 0.06848 0.07304 Eigenvalues --- 0.07926 0.09315 0.09756 0.10130 0.10621 Eigenvalues --- 0.11655 0.13501 0.15276 0.15867 0.21016 Eigenvalues --- 0.27369 0.29103 0.31594 0.32749 0.33894 Eigenvalues --- 0.35856 0.37010 0.39160 0.39566 0.39884 Eigenvalues --- 0.40121 0.40162 0.40409 0.40633 0.40807 Eigenvalues --- 0.43514 0.44901 0.45428 0.48357 0.49863 Eigenvalues --- 0.68626 0.96485 0.96821 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.61337 0.60650 -0.15094 -0.13261 0.11682 D73 D6 R7 D33 D64 1 0.11401 -0.10730 -0.10475 0.10049 -0.09991 RFO step: Lambda0=4.322825077D-09 Lambda=-1.92137061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00609112 RMS(Int)= 0.00001855 Iteration 2 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00008 0.00000 -0.00038 -0.00039 2.63217 R2 2.64047 -0.00001 0.00000 0.00008 0.00008 2.64055 R3 2.07990 0.00001 0.00000 0.00003 0.00003 2.07993 R4 4.08197 0.00003 0.00000 0.01058 0.01058 4.09255 R5 2.08316 0.00001 0.00000 -0.00008 -0.00008 2.08308 R6 2.81666 -0.00003 0.00000 0.00010 0.00010 2.81676 R7 2.63305 -0.00047 0.00000 -0.00091 -0.00091 2.63214 R8 4.09176 -0.00008 0.00000 -0.01296 -0.01296 4.07880 R9 2.08311 -0.00002 0.00000 0.00011 0.00011 2.08322 R10 2.81613 0.00014 0.00000 0.00197 0.00197 2.81810 R11 2.07988 -0.00002 0.00000 -0.00002 -0.00002 2.07986 R12 2.06551 0.00000 0.00000 -0.00045 -0.00045 2.06507 R13 2.66114 0.00005 0.00000 0.00119 0.00118 2.66233 R14 2.81453 0.00001 0.00000 -0.00072 -0.00072 2.81381 R15 2.06532 0.00000 0.00000 0.00012 0.00012 2.06545 R16 2.81380 -0.00002 0.00000 0.00085 0.00085 2.81465 R17 2.12117 0.00000 0.00000 -0.00017 -0.00017 2.12100 R18 2.12805 0.00000 0.00000 0.00004 0.00004 2.12809 R19 2.87823 -0.00004 0.00000 -0.00097 -0.00096 2.87727 R20 2.12092 0.00000 0.00000 0.00024 0.00024 2.12117 R21 2.12817 -0.00001 0.00000 -0.00017 -0.00017 2.12800 R22 2.30688 -0.00059 0.00000 -0.00073 -0.00073 2.30615 R23 2.66379 -0.00067 0.00000 -0.00243 -0.00243 2.66136 R24 2.30647 0.00008 0.00000 0.00000 0.00000 2.30647 R25 2.66261 0.00003 0.00000 -0.00053 -0.00053 2.66208 A1 2.06346 -0.00007 0.00000 -0.00027 -0.00027 2.06319 A2 2.10702 0.00004 0.00000 0.00031 0.00032 2.10734 A3 2.09994 0.00003 0.00000 0.00022 0.00022 2.10016 A4 1.68767 0.00004 0.00000 0.00172 0.00172 1.68939 A5 2.09364 0.00003 0.00000 0.00054 0.00054 2.09418 A6 2.09166 0.00000 0.00000 0.00179 0.00178 2.09344 A7 1.71074 0.00000 0.00000 0.00088 0.00088 1.71161 A8 1.65905 -0.00007 0.00000 -0.00770 -0.00770 1.65135 A9 2.02974 -0.00003 0.00000 -0.00040 -0.00040 2.02935 A10 1.68729 0.00010 0.00000 0.00260 0.00260 1.68989 A11 2.09411 -0.00005 0.00000 -0.00086 -0.00086 2.09324 A12 2.09376 0.00004 0.00000 -0.00096 -0.00097 2.09278 A13 1.71148 -0.00002 0.00000 -0.00090 -0.00089 1.71058 A14 1.65319 -0.00007 0.00000 0.00416 0.00415 1.65734 A15 2.02930 0.00001 0.00000 -0.00044 -0.00044 2.02886 A16 2.06336 0.00010 0.00000 -0.00018 -0.00018 2.06318 A17 2.10004 -0.00003 0.00000 0.00024 0.00024 2.10028 A18 2.10711 -0.00006 0.00000 0.00012 0.00011 2.10722 A19 1.54751 -0.00001 0.00000 -0.00206 -0.00205 1.54546 A20 1.87881 -0.00003 0.00000 -0.00141 -0.00143 1.87738 A21 1.74594 0.00004 0.00000 -0.00311 -0.00310 1.74284 A22 2.20073 0.00006 0.00000 0.00221 0.00220 2.20293 A23 2.10322 0.00002 0.00000 0.00081 0.00080 2.10402 A24 1.86738 -0.00007 0.00000 0.00025 0.00024 1.86762 A25 1.87665 -0.00001 0.00000 0.00090 0.00088 1.87754 A26 1.54481 0.00001 0.00000 0.00203 0.00204 1.54685 A27 1.74775 0.00002 0.00000 0.00016 0.00017 1.74792 A28 2.20231 0.00003 0.00000 -0.00158 -0.00159 2.20073 A29 1.86817 -0.00013 0.00000 -0.00167 -0.00167 1.86650 A30 2.10248 0.00009 0.00000 0.00178 0.00178 2.10426 A31 1.92135 -0.00002 0.00000 -0.00011 -0.00010 1.92125 A32 1.87597 0.00002 0.00000 -0.00062 -0.00062 1.87535 A33 1.98227 -0.00004 0.00000 -0.00088 -0.00089 1.98138 A34 1.85762 -0.00002 0.00000 0.00034 0.00033 1.85795 A35 1.91851 0.00005 0.00000 0.00102 0.00103 1.91954 A36 1.90340 0.00001 0.00000 0.00030 0.00030 1.90370 A37 1.98210 -0.00001 0.00000 0.00037 0.00036 1.98245 A38 1.92227 -0.00005 0.00000 -0.00185 -0.00184 1.92043 A39 1.87450 0.00003 0.00000 0.00166 0.00166 1.87616 A40 1.91872 0.00006 0.00000 0.00035 0.00036 1.91908 A41 1.90355 -0.00003 0.00000 -0.00014 -0.00013 1.90341 A42 1.85799 0.00000 0.00000 -0.00040 -0.00040 1.85758 A43 2.35137 0.00015 0.00000 0.00140 0.00140 2.35277 A44 1.90235 0.00016 0.00000 0.00078 0.00077 1.90313 A45 2.02944 -0.00031 0.00000 -0.00220 -0.00220 2.02724 A46 2.35229 -0.00002 0.00000 -0.00047 -0.00047 2.35182 A47 1.90251 0.00002 0.00000 0.00076 0.00075 1.90326 A48 2.02833 0.00000 0.00000 -0.00027 -0.00027 2.02807 A49 1.88433 0.00002 0.00000 -0.00014 -0.00015 1.88418 D1 -1.15272 0.00005 0.00000 0.00531 0.00532 -1.14740 D2 -2.95536 0.00002 0.00000 0.00307 0.00308 -2.95228 D3 0.58858 0.00000 0.00000 -0.00229 -0.00229 0.58628 D4 1.81843 0.00005 0.00000 0.00709 0.00710 1.82553 D5 0.01579 0.00002 0.00000 0.00485 0.00485 0.02065 D6 -2.72346 0.00000 0.00000 -0.00051 -0.00052 -2.72397 D7 0.00190 -0.00002 0.00000 -0.00015 -0.00015 0.00175 D8 2.97434 -0.00001 0.00000 0.00099 0.00098 2.97532 D9 -2.96996 -0.00002 0.00000 -0.00194 -0.00193 -2.97190 D10 0.00247 -0.00001 0.00000 -0.00080 -0.00080 0.00168 D11 -3.04999 -0.00002 0.00000 -0.00657 -0.00657 -3.05656 D12 1.00515 -0.00007 0.00000 -0.00784 -0.00784 0.99731 D13 -0.94223 0.00000 0.00000 -0.00639 -0.00639 -0.94862 D14 -0.92732 0.00002 0.00000 -0.00540 -0.00540 -0.93273 D15 3.12782 -0.00003 0.00000 -0.00667 -0.00667 3.12115 D16 1.18043 0.00005 0.00000 -0.00522 -0.00522 1.17522 D17 1.12326 -0.00002 0.00000 -0.00723 -0.00723 1.11603 D18 -1.10478 -0.00007 0.00000 -0.00850 -0.00849 -1.11328 D19 -3.05217 0.00001 0.00000 -0.00705 -0.00704 -3.05921 D20 -0.56912 0.00006 0.00000 0.00812 0.00813 -0.56100 D21 -2.72965 0.00002 0.00000 0.00881 0.00881 -2.72083 D22 1.53704 0.00003 0.00000 0.00933 0.00933 1.54637 D23 1.18849 0.00007 0.00000 0.00586 0.00586 1.19434 D24 -0.97204 0.00003 0.00000 0.00655 0.00654 -0.96549 D25 -2.98854 0.00004 0.00000 0.00707 0.00706 -2.98148 D26 2.96056 0.00003 0.00000 0.00276 0.00276 2.96332 D27 0.80003 -0.00001 0.00000 0.00345 0.00345 0.80348 D28 -1.21647 0.00000 0.00000 0.00397 0.00397 -1.21250 D29 1.14796 0.00000 0.00000 0.00334 0.00333 1.15130 D30 -1.82376 -0.00001 0.00000 0.00219 0.00218 -1.82158 D31 2.95136 0.00003 0.00000 0.00367 0.00367 2.95502 D32 -0.02037 0.00001 0.00000 0.00251 0.00251 -0.01785 D33 -0.58667 0.00002 0.00000 -0.00290 -0.00290 -0.58957 D34 2.72479 0.00000 0.00000 -0.00406 -0.00405 2.72074 D35 -1.00347 0.00001 0.00000 -0.00656 -0.00657 -1.01005 D36 3.05146 -0.00003 0.00000 -0.00583 -0.00584 3.04562 D37 0.94483 -0.00013 0.00000 -0.00805 -0.00805 0.93678 D38 -3.12670 0.00005 0.00000 -0.00609 -0.00610 -3.13279 D39 0.92824 0.00001 0.00000 -0.00536 -0.00536 0.92288 D40 -1.17839 -0.00009 0.00000 -0.00758 -0.00758 -1.18597 D41 1.10743 0.00006 0.00000 -0.00634 -0.00634 1.10109 D42 -1.12082 0.00002 0.00000 -0.00560 -0.00560 -1.12643 D43 3.05574 -0.00008 0.00000 -0.00782 -0.00782 3.04792 D44 2.71468 0.00004 0.00000 0.00931 0.00931 2.72399 D45 -1.55210 0.00002 0.00000 0.00930 0.00930 -1.54280 D46 0.55501 0.00001 0.00000 0.00869 0.00869 0.56370 D47 0.96064 -0.00004 0.00000 0.00396 0.00396 0.96459 D48 2.97704 -0.00006 0.00000 0.00395 0.00395 2.98099 D49 -1.19903 -0.00007 0.00000 0.00334 0.00334 -1.19569 D50 -0.80913 0.00002 0.00000 0.00289 0.00289 -0.80624 D51 1.20728 0.00000 0.00000 0.00288 0.00288 1.21016 D52 -2.96880 -0.00001 0.00000 0.00227 0.00227 -2.96653 D53 -0.00054 -0.00002 0.00000 0.00759 0.00758 0.00704 D54 1.76876 0.00000 0.00000 0.01026 0.01025 1.77901 D55 -1.86540 0.00002 0.00000 0.00774 0.00773 -1.85767 D56 -1.77442 0.00000 0.00000 0.01041 0.01042 -1.76400 D57 -0.00511 0.00002 0.00000 0.01309 0.01309 0.00797 D58 2.64391 0.00004 0.00000 0.01057 0.01057 2.65448 D59 1.86284 -0.00002 0.00000 0.00360 0.00360 1.86643 D60 -2.65104 0.00000 0.00000 0.00627 0.00626 -2.64478 D61 -0.00202 0.00002 0.00000 0.00375 0.00375 0.00173 D62 -1.19636 -0.00007 0.00000 -0.01201 -0.01202 -1.20838 D63 1.95327 -0.00006 0.00000 -0.00861 -0.00862 1.94465 D64 0.45133 -0.00005 0.00000 -0.01615 -0.01615 0.43519 D65 -2.68223 -0.00005 0.00000 -0.01275 -0.01275 -2.69497 D66 3.13055 -0.00003 0.00000 -0.00930 -0.00930 3.12125 D67 -0.00301 -0.00002 0.00000 -0.00590 -0.00590 -0.00891 D68 1.20502 0.00000 0.00000 -0.00252 -0.00251 1.20251 D69 -1.94847 0.00003 0.00000 -0.00096 -0.00095 -1.94942 D70 -3.12327 -0.00004 0.00000 -0.00200 -0.00200 -3.12527 D71 0.00643 -0.00002 0.00000 -0.00044 -0.00044 0.00599 D72 -0.44041 -0.00004 0.00000 -0.00541 -0.00542 -0.44583 D73 2.68929 -0.00001 0.00000 -0.00385 -0.00386 2.68543 D74 0.00947 -0.00002 0.00000 -0.01068 -0.01068 -0.00120 D75 2.17193 -0.00005 0.00000 -0.01256 -0.01256 2.15937 D76 -2.08025 -0.00002 0.00000 -0.01292 -0.01292 -2.09317 D77 -2.15174 -0.00001 0.00000 -0.01068 -0.01068 -2.16242 D78 0.01071 -0.00003 0.00000 -0.01256 -0.01256 -0.00185 D79 2.04172 -0.00001 0.00000 -0.01293 -0.01292 2.02880 D80 2.10107 -0.00002 0.00000 -0.01183 -0.01183 2.08924 D81 -2.01966 -0.00005 0.00000 -0.01371 -0.01372 -2.03337 D82 0.01136 -0.00002 0.00000 -0.01408 -0.01408 -0.00272 D83 0.00705 0.00001 0.00000 0.00561 0.00561 0.01265 D84 -3.12818 0.00002 0.00000 0.00829 0.00828 -3.11990 D85 -0.00831 0.00000 0.00000 -0.00327 -0.00326 -0.01157 D86 3.12387 0.00002 0.00000 -0.00204 -0.00203 3.12184 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.033513 0.001800 NO RMS Displacement 0.006093 0.001200 NO Predicted change in Energy=-9.652054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040621 0.157057 -0.136595 2 6 0 0.256875 -0.086644 0.307523 3 6 0 -0.593312 2.487838 0.179759 4 6 0 -1.478672 1.482356 -0.201328 5 1 0 -1.645937 -0.650484 -0.575804 6 1 0 -2.433184 1.729077 -0.690604 7 6 0 1.277581 0.862951 -1.349772 8 1 0 2.225075 0.521506 -0.925683 9 6 0 0.828543 2.196582 -1.417810 10 1 0 1.369402 3.077040 -1.061601 11 1 0 -0.838816 3.543130 -0.023613 12 1 0 0.695102 -1.092709 0.203141 13 6 0 0.389014 2.238290 1.273682 14 1 0 1.268086 2.927913 1.166915 15 1 0 -0.111943 2.508216 2.245467 16 6 0 0.866207 0.794134 1.344212 17 1 0 1.985661 0.756575 1.270992 18 1 0 0.598347 0.367149 2.351192 19 6 0 0.650771 0.133824 -2.486707 20 6 0 -0.077829 2.289810 -2.596054 21 8 0 0.702514 -1.010469 -2.907652 22 8 0 -0.717792 3.188014 -3.118902 23 8 0 -0.167005 1.024470 -3.208778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 2.394306 2.714240 0.000000 4 C 1.397317 2.394329 1.392869 0.000000 5 H 1.100653 2.172297 3.395285 2.171916 0.000000 6 H 2.171959 3.395515 2.172183 1.100616 2.509034 7 C 2.710008 2.165686 2.912037 3.049511 3.381785 8 H 3.379387 2.400928 3.609954 3.894312 4.059644 9 C 3.048762 2.918338 2.158409 2.704292 3.864947 10 H 3.897454 3.622308 2.395909 3.375591 4.818994 11 H 3.393961 3.805975 1.102394 2.165130 4.306130 12 H 2.165657 1.102318 3.805374 3.394090 2.506547 13 C 2.892104 2.521159 1.491277 2.497067 3.988313 14 H 3.834958 3.293730 2.152428 3.392109 4.932902 15 H 3.473414 3.259594 2.121151 2.984484 4.504453 16 C 2.496928 1.490564 2.520868 2.891505 3.476241 17 H 3.391032 2.151277 3.292288 3.833547 4.310333 18 H 2.986543 2.121112 3.260751 3.474630 3.826186 19 C 2.895578 2.830455 3.768178 3.402356 3.088941 20 C 3.394781 3.767004 2.830208 2.889474 3.896883 21 O 3.475687 3.374818 4.842461 4.277376 3.329013 22 O 4.264397 4.838776 3.374450 3.464167 4.697113 23 O 3.309671 3.711956 3.715557 3.312837 3.453297 6 7 8 9 10 6 H 0.000000 7 C 3.867099 0.000000 8 H 4.817974 1.092786 0.000000 9 C 3.374353 1.408842 2.235703 0.000000 10 H 4.051458 2.234651 2.698408 1.092986 0.000000 11 H 2.505528 3.663494 4.396745 2.556768 2.484127 12 H 4.306673 2.564260 2.494144 3.669431 4.409202 13 C 3.475992 3.092509 3.340011 2.727463 2.667998 14 H 4.311263 3.255437 3.329503 2.721920 2.235798 15 H 3.823053 4.190873 4.411901 3.794895 3.668058 16 C 3.987553 2.726080 2.659562 3.097910 3.354520 17 H 4.931512 2.716817 2.222152 3.262238 3.347436 18 H 4.505281 3.795301 3.661691 4.195854 4.425517 19 C 3.909169 1.489006 2.250672 2.330046 3.348116 20 C 3.081048 2.329438 3.349687 1.489450 2.251390 21 O 4.717311 2.503477 2.931440 3.538459 4.534355 22 O 3.311752 3.537973 4.536622 2.503559 2.932777 23 O 3.460237 2.359835 3.344778 2.360620 3.344242 11 12 13 14 15 11 H 0.000000 12 H 4.888284 0.000000 13 C 2.212046 3.512164 0.000000 14 H 2.496975 4.174035 1.122384 0.000000 15 H 2.597713 4.217710 1.126137 1.801083 0.000000 16 C 3.512125 2.211673 1.522588 2.178521 2.169589 17 H 4.173555 2.495135 2.178248 2.289204 2.901343 18 H 4.218055 2.598975 2.169336 2.899754 2.258287 19 C 4.461958 2.956625 4.317154 4.640794 5.349107 20 C 2.960974 4.458065 3.898135 4.047049 4.846565 21 O 5.606125 3.111889 5.304364 5.694983 6.292784 22 O 3.117943 5.599717 4.628368 4.730708 5.441106 23 O 4.115854 4.106929 4.677068 4.982898 5.652727 16 17 18 19 20 16 C 0.000000 17 H 1.122474 0.000000 18 H 1.126088 1.800867 0.000000 19 C 3.893374 4.036093 4.843806 0.000000 20 C 4.319021 4.643581 5.350615 2.278396 0.000000 21 O 4.621876 4.714868 5.437290 1.220360 3.405564 22 O 5.306515 5.700151 6.293762 3.405982 1.220530 23 O 4.674430 4.977356 5.650761 1.408330 1.408711 21 22 23 21 O 0.000000 22 O 4.437247 0.000000 23 O 2.233320 2.234361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845461 -0.690062 1.440941 2 6 0 1.301830 -1.356367 0.306088 3 6 0 1.304359 1.357814 0.288415 4 6 0 0.847790 0.707226 1.432252 5 1 0 0.348083 -1.239997 2.254343 6 1 0 0.353676 1.268987 2.239489 7 6 0 -0.276560 -0.704561 -1.025839 8 1 0 0.146903 -1.350614 -1.798803 9 6 0 -0.277281 0.704280 -1.026894 10 1 0 0.140091 1.347777 -1.805567 11 1 0 1.156826 2.444682 0.177848 12 1 0 1.149032 -2.443510 0.206707 13 6 0 2.402409 0.755619 -0.521247 14 1 0 2.353772 1.132582 -1.577315 15 1 0 3.377423 1.124691 -0.095433 16 6 0 2.399859 -0.766936 -0.511643 17 1 0 2.347977 -1.156570 -1.563043 18 1 0 3.374859 -1.133565 -0.083818 19 6 0 -1.466307 -1.140098 -0.243568 20 6 0 -1.466884 1.138298 -0.242716 21 8 0 -1.951078 -2.219491 0.055076 22 8 0 -1.950545 2.217755 0.058181 23 8 0 -2.152964 -0.001482 0.220601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580346 0.8580913 0.6511665 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 468.6471956902 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) = -0.514986577589E-01 A.U. after 14 cycles Convg = 0.4096D-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 -0.000028813 0.000049592 0.000034700 2 6 0.000105560 0.000173775 -0.000046247 3 6 0.000337254 0.000359085 0.000508710 4 6 -0.000205120 -0.000418196 -0.000047731 5 1 0.000015617 0.000021292 -0.000000918 6 1 0.000012122 -0.000008164 -0.000059986 7 6 -0.000273763 0.000051860 0.000007379 8 1 0.000064029 0.000059737 -0.000107577 9 6 0.000218712 -0.000535229 0.000065631 10 1 -0.000009464 0.000045627 -0.000081042 11 1 0.000017347 0.000035021 0.000053779 12 1 0.000014240 0.000009749 0.000000545 13 6 -0.000437166 0.000209535 -0.000397949 14 1 -0.000001732 -0.000026726 -0.000024857 15 1 0.000006683 0.000029719 -0.000045481 16 6 0.000126594 -0.000235304 0.000057269 17 1 0.000024219 0.000023917 0.000088878 18 1 -0.000021177 -0.000073082 -0.000008131 19 6 0.000291673 0.000018222 0.000345268 20 6 -0.000056664 0.000332614 -0.000020799 21 8 0.000099165 -0.000714710 -0.000032107 22 8 -0.000064631 0.000135726 -0.000000086 23 8 -0.000234686 0.000455939 -0.000289250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714710 RMS 0.000205690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000713206 RMS 0.000112755 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 13 14 16 17 21 24 25 26 27 28 31 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 --- -0.09141 0.00073 0.00285 0.00780 0.00914 Eigenvalues --- 0.01048 0.01157 0.01426 0.01682 0.02025 Eigenvalues --- 0.02290 0.02560 0.02732 0.02812 0.03089 Eigenvalues --- 0.03318 0.03448 0.03521 0.03666 0.03753 Eigenvalues --- 0.03917 0.04151 0.04287 0.04388 0.05096 Eigenvalues --- 0.06020 0.06270 0.06586 0.06861 0.07303 Eigenvalues --- 0.07923 0.09403 0.09776 0.10138 0.10630 Eigenvalues --- 0.11662 0.13507 0.15280 0.15854 0.21090 Eigenvalues --- 0.27407 0.29119 0.31733 0.32907 0.33973 Eigenvalues --- 0.35976 0.37163 0.39173 0.39579 0.39885 Eigenvalues --- 0.40136 0.40194 0.40420 0.40635 0.40813 Eigenvalues --- 0.43645 0.44924 0.45477 0.48369 0.49845 Eigenvalues --- 0.68647 0.96576 0.96937 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61445 -0.60504 0.15078 0.13169 -0.11586 D73 D6 R7 D64 D33 1 -0.11412 0.10777 0.10392 0.10267 -0.09994 RFO step: Lambda0=7.556456794D-09 Lambda=-1.29986182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426716 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00003 0.00000 0.00023 0.00023 2.63240 R2 2.64055 -0.00009 0.00000 -0.00010 -0.00010 2.64045 R3 2.07993 -0.00002 0.00000 -0.00001 -0.00001 2.07992 R4 4.09255 -0.00003 0.00000 -0.00558 -0.00558 4.08698 R5 2.08308 0.00000 0.00000 0.00008 0.00008 2.08316 R6 2.81676 -0.00005 0.00000 -0.00015 -0.00015 2.81661 R7 2.63214 0.00036 0.00000 0.00046 0.00046 2.63260 R8 4.07880 0.00015 0.00000 0.00726 0.00726 4.08606 R9 2.08322 0.00002 0.00000 -0.00007 -0.00007 2.08315 R10 2.81810 -0.00047 0.00000 -0.00178 -0.00178 2.81633 R11 2.07986 0.00001 0.00000 0.00001 0.00001 2.07987 R12 2.06507 0.00000 0.00000 0.00026 0.00026 2.06533 R13 2.66233 -0.00009 0.00000 -0.00099 -0.00099 2.66133 R14 2.81381 -0.00002 0.00000 0.00028 0.00028 2.81409 R15 2.06545 0.00001 0.00000 0.00000 0.00000 2.06544 R16 2.81465 0.00007 0.00000 -0.00026 -0.00026 2.81439 R17 2.12100 -0.00002 0.00000 0.00004 0.00004 2.12104 R18 2.12809 -0.00004 0.00000 0.00002 0.00002 2.12811 R19 2.87727 0.00021 0.00000 0.00105 0.00106 2.87833 R20 2.12117 0.00002 0.00000 -0.00005 -0.00005 2.12112 R21 2.12800 0.00003 0.00000 0.00000 0.00000 2.12800 R22 2.30615 0.00069 0.00000 0.00050 0.00050 2.30664 R23 2.66136 0.00071 0.00000 0.00183 0.00183 2.66319 R24 2.30647 0.00013 0.00000 0.00011 0.00011 2.30658 R25 2.66208 0.00015 0.00000 0.00048 0.00048 2.66256 A1 2.06319 0.00005 0.00000 0.00037 0.00037 2.06356 A2 2.10734 -0.00003 0.00000 -0.00031 -0.00031 2.10703 A3 2.10016 -0.00002 0.00000 -0.00021 -0.00021 2.09995 A4 1.68939 -0.00005 0.00000 -0.00060 -0.00060 1.68879 A5 2.09418 0.00000 0.00000 -0.00060 -0.00060 2.09358 A6 2.09344 0.00001 0.00000 -0.00001 -0.00001 2.09343 A7 1.71161 -0.00003 0.00000 -0.00056 -0.00055 1.71106 A8 1.65135 0.00011 0.00000 0.00318 0.00318 1.65453 A9 2.02935 -0.00001 0.00000 -0.00014 -0.00014 2.02920 A10 1.68989 -0.00010 0.00000 -0.00162 -0.00162 1.68826 A11 2.09324 0.00008 0.00000 0.00095 0.00095 2.09419 A12 2.09278 -0.00003 0.00000 -0.00039 -0.00040 2.09239 A13 1.71058 0.00003 0.00000 0.00051 0.00051 1.71109 A14 1.65734 0.00007 0.00000 -0.00102 -0.00102 1.65631 A15 2.02886 -0.00005 0.00000 0.00028 0.00028 2.02914 A16 2.06318 -0.00007 0.00000 -0.00018 -0.00018 2.06300 A17 2.10028 0.00002 0.00000 -0.00005 -0.00005 2.10023 A18 2.10722 0.00005 0.00000 0.00009 0.00009 2.10731 A19 1.54546 0.00004 0.00000 0.00122 0.00122 1.54668 A20 1.87738 0.00001 0.00000 -0.00047 -0.00048 1.87690 A21 1.74284 -0.00006 0.00000 0.00306 0.00306 1.74591 A22 2.20293 -0.00008 0.00000 -0.00152 -0.00152 2.20141 A23 2.10402 -0.00005 0.00000 -0.00025 -0.00026 2.10376 A24 1.86762 0.00012 0.00000 -0.00004 -0.00004 1.86758 A25 1.87754 0.00002 0.00000 0.00081 0.00080 1.87834 A26 1.54685 0.00004 0.00000 -0.00006 -0.00006 1.54679 A27 1.74792 -0.00009 0.00000 -0.00250 -0.00250 1.74542 A28 2.20073 -0.00003 0.00000 0.00114 0.00114 2.20186 A29 1.86650 0.00018 0.00000 0.00124 0.00124 1.86773 A30 2.10426 -0.00014 0.00000 -0.00171 -0.00171 2.10255 A31 1.92125 -0.00002 0.00000 0.00025 0.00025 1.92150 A32 1.87535 -0.00008 0.00000 -0.00033 -0.00033 1.87502 A33 1.98138 0.00014 0.00000 0.00099 0.00098 1.98237 A34 1.85795 0.00002 0.00000 -0.00008 -0.00008 1.85787 A35 1.91954 -0.00008 0.00000 -0.00085 -0.00085 1.91869 A36 1.90370 0.00002 0.00000 -0.00003 -0.00003 1.90367 A37 1.98245 -0.00012 0.00000 -0.00084 -0.00084 1.98161 A38 1.92043 0.00009 0.00000 0.00107 0.00107 1.92150 A39 1.87616 -0.00002 0.00000 -0.00048 -0.00048 1.87568 A40 1.91908 -0.00001 0.00000 -0.00042 -0.00042 1.91866 A41 1.90341 0.00010 0.00000 0.00080 0.00080 1.90421 A42 1.85758 -0.00003 0.00000 -0.00007 -0.00007 1.85751 A43 2.35277 -0.00015 0.00000 -0.00083 -0.00083 2.35194 A44 1.90313 -0.00019 0.00000 -0.00059 -0.00060 1.90253 A45 2.02724 0.00034 0.00000 0.00143 0.00143 2.02868 A46 2.35182 -0.00002 0.00000 0.00014 0.00015 2.35196 A47 1.90326 -0.00012 0.00000 -0.00078 -0.00078 1.90248 A48 2.02807 0.00013 0.00000 0.00064 0.00064 2.02870 A49 1.88418 0.00001 0.00000 0.00023 0.00023 1.88441 D1 -1.14740 -0.00006 0.00000 -0.00214 -0.00213 -1.14953 D2 -2.95228 0.00001 0.00000 -0.00095 -0.00095 -2.95323 D3 0.58628 0.00004 0.00000 0.00123 0.00123 0.58752 D4 1.82553 -0.00007 0.00000 -0.00314 -0.00314 1.82239 D5 0.02065 0.00000 0.00000 -0.00195 -0.00195 0.01869 D6 -2.72397 0.00003 0.00000 0.00023 0.00023 -2.72375 D7 0.00175 -0.00001 0.00000 -0.00244 -0.00244 -0.00069 D8 2.97532 -0.00003 0.00000 -0.00340 -0.00340 2.97192 D9 -2.97190 -0.00001 0.00000 -0.00143 -0.00143 -2.97333 D10 0.00168 -0.00002 0.00000 -0.00239 -0.00239 -0.00071 D11 -3.05656 0.00002 0.00000 0.00507 0.00507 -3.05149 D12 0.99731 0.00009 0.00000 0.00633 0.00633 1.00364 D13 -0.94862 -0.00002 0.00000 0.00527 0.00527 -0.94334 D14 -0.93273 0.00000 0.00000 0.00418 0.00418 -0.92855 D15 3.12115 0.00007 0.00000 0.00544 0.00544 3.12659 D16 1.17522 -0.00004 0.00000 0.00438 0.00438 1.17960 D17 1.11603 0.00000 0.00000 0.00458 0.00458 1.12062 D18 -1.11328 0.00007 0.00000 0.00584 0.00584 -1.10743 D19 -3.05921 -0.00004 0.00000 0.00478 0.00479 -3.05442 D20 -0.56100 -0.00005 0.00000 0.00172 0.00172 -0.55928 D21 -2.72083 -0.00002 0.00000 0.00207 0.00207 -2.71876 D22 1.54637 -0.00002 0.00000 0.00186 0.00186 1.54823 D23 1.19434 -0.00004 0.00000 0.00293 0.00293 1.19727 D24 -0.96549 -0.00001 0.00000 0.00328 0.00328 -0.96222 D25 -2.98148 0.00000 0.00000 0.00307 0.00307 -2.97841 D26 2.96332 -0.00002 0.00000 0.00393 0.00393 2.96725 D27 0.80348 0.00001 0.00000 0.00428 0.00428 0.80776 D28 -1.21250 0.00002 0.00000 0.00407 0.00407 -1.20843 D29 1.15130 0.00001 0.00000 -0.00111 -0.00112 1.15018 D30 -1.82158 0.00003 0.00000 -0.00014 -0.00014 -1.82172 D31 2.95502 0.00001 0.00000 -0.00128 -0.00128 2.95375 D32 -0.01785 0.00002 0.00000 -0.00030 -0.00030 -0.01816 D33 -0.58957 0.00000 0.00000 0.00115 0.00115 -0.58842 D34 2.72074 0.00001 0.00000 0.00212 0.00212 2.72286 D35 -1.01005 0.00001 0.00000 0.00564 0.00564 -1.00441 D36 3.04562 0.00002 0.00000 0.00427 0.00427 3.04989 D37 0.93678 0.00017 0.00000 0.00622 0.00622 0.94300 D38 -3.13279 -0.00005 0.00000 0.00493 0.00493 -3.12787 D39 0.92288 -0.00004 0.00000 0.00356 0.00356 0.92644 D40 -1.18597 0.00010 0.00000 0.00551 0.00551 -1.18046 D41 1.10109 -0.00003 0.00000 0.00476 0.00476 1.10585 D42 -1.12643 -0.00001 0.00000 0.00339 0.00339 -1.12304 D43 3.04792 0.00013 0.00000 0.00534 0.00534 3.05326 D44 2.72399 -0.00002 0.00000 0.00158 0.00158 2.72557 D45 -1.54280 -0.00005 0.00000 0.00143 0.00143 -1.54137 D46 0.56370 0.00000 0.00000 0.00178 0.00178 0.56548 D47 0.96459 0.00007 0.00000 0.00417 0.00418 0.96877 D48 2.98099 0.00004 0.00000 0.00403 0.00403 2.98502 D49 -1.19569 0.00009 0.00000 0.00437 0.00438 -1.19132 D50 -0.80624 0.00000 0.00000 0.00408 0.00408 -0.80216 D51 1.21016 -0.00003 0.00000 0.00393 0.00393 1.21409 D52 -2.96653 0.00002 0.00000 0.00428 0.00428 -2.96225 D53 0.00704 -0.00002 0.00000 -0.00677 -0.00677 0.00027 D54 1.77901 0.00003 0.00000 -0.00566 -0.00567 1.77334 D55 -1.85767 0.00000 0.00000 -0.00481 -0.00481 -1.86248 D56 -1.76400 -0.00005 0.00000 -0.00729 -0.00729 -1.77129 D57 0.00797 0.00000 0.00000 -0.00618 -0.00618 0.00179 D58 2.65448 -0.00003 0.00000 -0.00533 -0.00533 2.64915 D59 1.86643 -0.00004 0.00000 -0.00354 -0.00354 1.86290 D60 -2.64478 0.00001 0.00000 -0.00243 -0.00243 -2.64721 D61 0.00173 -0.00001 0.00000 -0.00157 -0.00158 0.00015 D62 -1.20838 0.00005 0.00000 0.00567 0.00567 -1.20271 D63 1.94465 0.00005 0.00000 0.00407 0.00406 1.94870 D64 0.43519 0.00005 0.00000 0.00891 0.00891 0.44410 D65 -2.69497 0.00005 0.00000 0.00730 0.00730 -2.68767 D66 3.12125 0.00002 0.00000 0.00498 0.00498 3.12623 D67 -0.00891 0.00002 0.00000 0.00337 0.00337 -0.00554 D68 1.20251 -0.00003 0.00000 -0.00074 -0.00073 1.20178 D69 -1.94942 -0.00004 0.00000 -0.00097 -0.00096 -1.95039 D70 -3.12527 0.00000 0.00000 -0.00047 -0.00047 -3.12574 D71 0.00599 0.00000 0.00000 -0.00070 -0.00070 0.00528 D72 -0.44583 0.00001 0.00000 0.00124 0.00123 -0.44460 D73 2.68543 0.00001 0.00000 0.00100 0.00100 2.68643 D74 -0.00120 0.00000 0.00000 -0.00291 -0.00291 -0.00411 D75 2.15937 0.00003 0.00000 -0.00245 -0.00245 2.15692 D76 -2.09317 0.00004 0.00000 -0.00231 -0.00231 -2.09548 D77 -2.16242 -0.00001 0.00000 -0.00330 -0.00330 -2.16573 D78 -0.00185 0.00002 0.00000 -0.00284 -0.00284 -0.00469 D79 2.02880 0.00003 0.00000 -0.00271 -0.00271 2.02609 D80 2.08924 0.00000 0.00000 -0.00271 -0.00271 2.08653 D81 -2.03337 0.00003 0.00000 -0.00225 -0.00225 -2.03562 D82 -0.00272 0.00003 0.00000 -0.00211 -0.00211 -0.00484 D83 0.01265 -0.00002 0.00000 -0.00380 -0.00380 0.00885 D84 -3.11990 -0.00002 0.00000 -0.00506 -0.00506 -3.12497 D85 -0.01157 0.00002 0.00000 0.00282 0.00282 -0.00875 D86 3.12184 0.00001 0.00000 0.00263 0.00264 3.12447 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.023402 0.001800 NO RMS Displacement 0.004268 0.001200 NO Predicted change in Energy=-6.506704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038171 0.155951 -0.135668 2 6 0 0.259987 -0.085299 0.308232 3 6 0 -0.595582 2.487749 0.180086 4 6 0 -1.478621 1.480316 -0.202122 5 1 0 -1.641908 -0.653042 -0.574360 6 1 0 -2.432252 1.724930 -0.694179 7 6 0 1.276070 0.858611 -1.351296 8 1 0 2.224880 0.515418 -0.931223 9 6 0 0.831564 2.193302 -1.417376 10 1 0 1.373908 3.072093 -1.059323 11 1 0 -0.841075 3.542669 -0.025026 12 1 0 0.698769 -1.091339 0.205514 13 6 0 0.385274 2.239698 1.274388 14 1 0 1.262592 2.931967 1.170105 15 1 0 -0.118148 2.507003 2.245639 16 6 0 0.867886 0.796738 1.344580 17 1 0 1.987406 0.763686 1.270632 18 1 0 0.602436 0.367919 2.351418 19 6 0 0.645409 0.132756 -2.488387 20 6 0 -0.074308 2.293090 -2.595292 21 8 0 0.690130 -1.012801 -2.907459 22 8 0 -0.711088 3.194987 -3.115800 23 8 0 -0.167091 1.029224 -3.211102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393006 0.000000 3 C 2.394341 2.714589 0.000000 4 C 1.397266 2.394654 1.393113 0.000000 5 H 1.100645 2.172213 3.395373 2.171737 0.000000 6 H 2.171886 3.395572 2.172462 1.100622 2.508735 7 C 2.706879 2.162735 2.915870 3.048842 3.376880 8 H 3.377814 2.399565 3.616643 3.895965 4.055207 9 C 3.047865 2.914867 2.162251 2.705947 3.863990 10 H 3.895529 3.616649 2.399267 3.377199 4.817362 11 H 3.394251 3.805988 1.102358 2.165901 4.306633 12 H 2.165433 1.102360 3.806030 3.394201 2.505808 13 C 2.890754 2.520866 1.490337 2.496167 3.986889 14 H 3.834686 3.294228 2.151808 3.391835 4.932704 15 H 3.470520 3.258307 2.120099 2.982701 4.501125 16 C 2.496957 1.490485 2.521369 2.892345 3.476098 17 H 3.391334 2.151968 3.291430 3.833524 4.310805 18 H 2.986993 2.120681 3.262455 3.476894 3.826176 19 C 2.893141 2.831462 3.769190 3.399181 3.084283 20 C 3.397962 3.768148 2.830608 2.891360 3.901440 21 O 3.469270 3.374308 4.841471 4.270593 3.318310 22 O 4.268947 4.840172 3.372891 3.466804 4.704538 23 O 3.313560 3.716217 3.716323 3.313240 3.457964 6 7 8 9 10 6 H 0.000000 7 C 3.864448 0.000000 8 H 4.817467 1.092924 0.000000 9 C 3.375630 1.408316 2.234496 0.000000 10 H 4.054015 2.234799 2.697620 1.092984 0.000000 11 H 2.506748 3.666805 4.402900 2.560693 2.489450 12 H 4.306287 2.561101 2.490553 3.666098 4.403385 13 C 3.475442 3.097602 3.349928 2.728905 2.667674 14 H 4.310959 3.264422 3.343844 2.725156 2.236600 15 H 3.822204 4.195114 4.421385 3.797109 3.669922 16 C 3.988607 2.727304 2.664556 3.095176 3.348440 17 H 4.931314 2.718366 2.228497 3.256557 3.336737 18 H 4.508490 3.795346 3.664672 4.193845 4.420507 19 C 3.902076 1.489153 2.250760 2.329714 3.348528 20 C 3.081710 2.329974 3.348957 1.489311 2.250195 21 O 4.705640 2.503428 2.931965 3.538283 4.535363 22 O 3.314773 3.538493 4.535679 2.503556 2.931111 23 O 3.456857 2.360233 3.344155 2.360051 3.343374 11 12 13 14 15 11 H 0.000000 12 H 4.888588 0.000000 13 C 2.211366 3.512347 0.000000 14 H 2.495337 4.175563 1.122407 0.000000 15 H 2.598296 4.216341 1.126150 1.801058 0.000000 16 C 3.512336 2.211539 1.523147 2.178403 2.170064 17 H 4.171544 2.497235 2.178406 2.288429 2.902267 18 H 4.220219 2.596848 2.170418 2.899250 2.259671 19 C 4.461534 2.959453 4.320342 4.647695 5.350801 20 C 2.958995 4.460552 3.897242 4.046441 4.845853 21 O 5.604044 3.113976 5.306556 5.702231 6.292595 22 O 3.112984 5.602805 4.624753 4.725842 5.437824 23 O 4.113726 4.113364 4.678673 4.985921 5.653516 16 17 18 19 20 16 C 0.000000 17 H 1.122447 0.000000 18 H 1.126087 1.800798 0.000000 19 C 3.896409 4.040947 4.845706 0.000000 20 C 4.318494 4.640594 5.351095 2.279575 0.000000 21 O 4.624485 4.721787 5.437818 1.220624 3.407452 22 O 5.304692 5.695076 6.293500 3.407491 1.220589 23 O 4.677549 4.979790 5.654302 1.409300 1.408967 21 22 23 21 O 0.000000 22 O 4.439854 0.000000 23 O 2.235373 2.235072 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846122 -0.697600 1.436455 2 6 0 1.302874 -1.357482 0.297861 3 6 0 1.304087 1.357106 0.295701 4 6 0 0.846249 0.699666 1.435403 5 1 0 0.349174 -1.252554 2.246694 6 1 0 0.348915 1.256180 2.244304 7 6 0 -0.278037 -0.705039 -1.025943 8 1 0 0.141702 -1.350014 -1.802029 9 6 0 -0.277033 0.703277 -1.026379 10 1 0 0.142121 1.347606 -1.803401 11 1 0 1.154524 2.444059 0.189133 12 1 0 1.152070 -2.444526 0.193981 13 6 0 2.402923 0.760054 -0.514974 14 1 0 2.357021 1.143824 -1.568734 15 1 0 3.377001 1.126146 -0.084437 16 6 0 2.400633 -0.763090 -0.516491 17 1 0 2.348634 -1.144588 -1.570836 18 1 0 3.375438 -1.133514 -0.091504 19 6 0 -1.467897 -1.139446 -0.242936 20 6 0 -1.466223 1.140128 -0.243415 21 8 0 -1.950792 -2.219130 0.058757 22 8 0 -1.947636 2.220723 0.057243 23 8 0 -2.155171 0.001149 0.218393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576500 0.8581126 0.6508967 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 468.6135052809 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) = -0.515039072755E-01 A.U. after 13 cycles Convg = 0.8812D-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 -0.000036143 -0.000019949 -0.000014780 2 6 -0.000015566 -0.000048249 0.000000653 3 6 -0.000134770 -0.000075341 -0.000069731 4 6 0.000063232 0.000029564 -0.000007915 5 1 0.000002875 -0.000001088 -0.000002358 6 1 0.000000621 -0.000002105 0.000005461 7 6 0.000003219 -0.000036081 0.000015586 8 1 0.000001588 -0.000041704 -0.000036078 9 6 -0.000011112 0.000277586 -0.000042664 10 1 -0.000007156 -0.000040080 0.000064704 11 1 -0.000010402 -0.000005959 -0.000016856 12 1 0.000026415 -0.000002511 0.000010434 13 6 0.000159012 -0.000073637 0.000143742 14 1 0.000002959 0.000003232 -0.000020645 15 1 0.000028121 0.000001610 0.000010743 16 6 -0.000053651 0.000126483 -0.000038753 17 1 -0.000004842 -0.000021408 0.000004559 18 1 -0.000030835 0.000035860 0.000001268 19 6 -0.000135315 0.000030330 -0.000110083 20 6 0.000076257 -0.000109970 -0.000013617 21 8 -0.000040965 0.000219124 0.000009885 22 8 0.000019921 -0.000078850 0.000015822 23 8 0.000096535 -0.000166857 0.000090624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277586 RMS 0.000071847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272220 RMS 0.000039796 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 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09128 -0.00051 0.00345 0.00768 0.00913 Eigenvalues --- 0.01002 0.01159 0.01471 0.01684 0.02028 Eigenvalues --- 0.02282 0.02638 0.02745 0.02792 0.03087 Eigenvalues --- 0.03330 0.03454 0.03526 0.03678 0.03756 Eigenvalues --- 0.03906 0.04157 0.04288 0.04394 0.05091 Eigenvalues --- 0.05986 0.06258 0.06586 0.06823 0.07308 Eigenvalues --- 0.07930 0.09451 0.09786 0.10137 0.10641 Eigenvalues --- 0.11670 0.13509 0.15284 0.15937 0.21253 Eigenvalues --- 0.27533 0.29169 0.31891 0.33014 0.34042 Eigenvalues --- 0.36091 0.37351 0.39180 0.39595 0.39885 Eigenvalues --- 0.40140 0.40230 0.40438 0.40636 0.40820 Eigenvalues --- 0.43726 0.44949 0.45538 0.48368 0.49868 Eigenvalues --- 0.68650 0.96658 0.97146 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61393 -0.60493 0.15045 0.13231 -0.11550 D73 D6 R7 D64 D33 1 -0.11432 0.10816 0.10410 0.10334 -0.09971 RFO step: Lambda0=9.870736381D-10 Lambda=-5.11684520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07804004 RMS(Int)= 0.00240965 Iteration 2 RMS(Cart)= 0.00333261 RMS(Int)= 0.00065654 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00065653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00000 0.00000 0.00111 0.00129 2.63369 R2 2.64045 -0.00001 0.00000 0.00013 0.00063 2.64108 R3 2.07992 0.00000 0.00000 0.00012 0.00012 2.08004 R4 4.08698 0.00001 0.00000 -0.02515 -0.02525 4.06173 R5 2.08316 0.00001 0.00000 0.00090 0.00090 2.08406 R6 2.81661 0.00004 0.00000 0.00408 0.00422 2.82083 R7 2.63260 -0.00004 0.00000 0.00391 0.00419 2.63680 R8 4.08606 -0.00001 0.00000 0.01551 0.01519 4.10125 R9 2.08315 0.00000 0.00000 -0.00124 -0.00124 2.08192 R10 2.81633 0.00014 0.00000 0.01245 0.01246 2.82879 R11 2.07987 0.00000 0.00000 -0.00009 -0.00009 2.07979 R12 2.06533 0.00000 0.00000 0.00141 0.00141 2.06674 R13 2.66133 0.00005 0.00000 0.00639 0.00544 2.66677 R14 2.81409 0.00001 0.00000 0.00677 0.00665 2.82074 R15 2.06544 -0.00001 0.00000 -0.00290 -0.00290 2.06254 R16 2.81439 -0.00004 0.00000 -0.00699 -0.00702 2.80737 R17 2.12104 0.00001 0.00000 -0.00120 -0.00120 2.11984 R18 2.12811 0.00000 0.00000 0.00073 0.00073 2.12885 R19 2.87833 -0.00009 0.00000 -0.00975 -0.00954 2.86879 R20 2.12112 0.00000 0.00000 0.00154 0.00154 2.12266 R21 2.12800 -0.00001 0.00000 -0.00038 -0.00038 2.12762 R22 2.30664 -0.00021 0.00000 -0.00229 -0.00229 2.30436 R23 2.66319 -0.00027 0.00000 -0.01492 -0.01475 2.64844 R24 2.30658 -0.00008 0.00000 -0.00124 -0.00124 2.30534 R25 2.66256 -0.00005 0.00000 0.00476 0.00499 2.66756 A1 2.06356 -0.00002 0.00000 -0.00013 -0.00080 2.06276 A2 2.10703 0.00001 0.00000 -0.00231 -0.00195 2.10507 A3 2.09995 0.00001 0.00000 0.00175 0.00198 2.10193 A4 1.68879 0.00002 0.00000 -0.01138 -0.01174 1.67705 A5 2.09358 0.00000 0.00000 0.00255 0.00281 2.09640 A6 2.09343 0.00000 0.00000 0.00592 0.00529 2.09872 A7 1.71106 0.00001 0.00000 0.01896 0.01965 1.73071 A8 1.65453 -0.00003 0.00000 -0.00760 -0.00810 1.64643 A9 2.02920 0.00001 0.00000 -0.00834 -0.00788 2.02132 A10 1.68826 0.00002 0.00000 0.02067 0.02028 1.70854 A11 2.09419 -0.00002 0.00000 0.00009 0.00024 2.09444 A12 2.09239 0.00001 0.00000 -0.00790 -0.00827 2.08411 A13 1.71109 -0.00001 0.00000 -0.01435 -0.01353 1.69757 A14 1.65631 -0.00002 0.00000 -0.01025 -0.01091 1.64540 A15 2.02914 0.00001 0.00000 0.00900 0.00935 2.03849 A16 2.06300 0.00003 0.00000 0.00191 0.00138 2.06438 A17 2.10023 -0.00001 0.00000 -0.00160 -0.00142 2.09880 A18 2.10731 -0.00001 0.00000 -0.00065 -0.00039 2.10692 A19 1.54668 -0.00001 0.00000 -0.00704 -0.00562 1.54106 A20 1.87690 0.00000 0.00000 -0.00066 -0.00348 1.87342 A21 1.74591 0.00002 0.00000 0.04616 0.04757 1.79347 A22 2.20141 0.00002 0.00000 0.00833 0.00807 2.20949 A23 2.10376 0.00000 0.00000 -0.02203 -0.02241 2.08135 A24 1.86758 -0.00003 0.00000 -0.00418 -0.00408 1.86351 A25 1.87834 -0.00001 0.00000 0.00150 -0.00144 1.87690 A26 1.54679 -0.00002 0.00000 0.00069 0.00205 1.54884 A27 1.74542 0.00005 0.00000 -0.03853 -0.03715 1.70827 A28 2.20186 0.00002 0.00000 -0.00755 -0.00786 2.19400 A29 1.86773 -0.00009 0.00000 -0.00246 -0.00236 1.86538 A30 2.10255 0.00007 0.00000 0.02789 0.02761 2.13015 A31 1.92150 0.00001 0.00000 0.00507 0.00580 1.92729 A32 1.87502 0.00004 0.00000 0.00007 0.00050 1.87552 A33 1.98237 -0.00006 0.00000 -0.01418 -0.01615 1.96621 A34 1.85787 -0.00001 0.00000 0.00142 0.00112 1.85899 A35 1.91869 0.00004 0.00000 0.01087 0.01145 1.93014 A36 1.90367 -0.00001 0.00000 -0.00269 -0.00214 1.90153 A37 1.98161 0.00006 0.00000 0.01774 0.01594 1.99754 A38 1.92150 -0.00004 0.00000 -0.01595 -0.01542 1.90608 A39 1.87568 0.00001 0.00000 0.00605 0.00667 1.88235 A40 1.91866 0.00000 0.00000 0.00032 0.00093 1.91959 A41 1.90421 -0.00005 0.00000 -0.01153 -0.01108 1.89313 A42 1.85751 0.00001 0.00000 0.00257 0.00230 1.85981 A43 2.35194 0.00005 0.00000 0.00090 0.00108 2.35302 A44 1.90253 0.00006 0.00000 0.00468 0.00429 1.90682 A45 2.02868 -0.00011 0.00000 -0.00553 -0.00534 2.02334 A46 2.35196 0.00001 0.00000 0.00326 0.00337 2.35534 A47 1.90248 0.00006 0.00000 0.00427 0.00399 1.90646 A48 2.02870 -0.00007 0.00000 -0.00743 -0.00732 2.02138 A49 1.88441 -0.00001 0.00000 -0.00213 -0.00224 1.88217 D1 -1.14953 0.00001 0.00000 -0.00566 -0.00437 -1.15390 D2 -2.95323 -0.00001 0.00000 -0.02168 -0.02103 -2.97426 D3 0.58752 -0.00002 0.00000 -0.02018 -0.01989 0.56762 D4 1.82239 0.00001 0.00000 -0.01004 -0.00929 1.81310 D5 0.01869 -0.00001 0.00000 -0.02606 -0.02595 -0.00726 D6 -2.72375 -0.00002 0.00000 -0.02456 -0.02481 -2.74856 D7 -0.00069 0.00000 0.00000 -0.02121 -0.02114 -0.02183 D8 2.97192 0.00000 0.00000 -0.02353 -0.02402 2.94790 D9 -2.97333 0.00000 0.00000 -0.01644 -0.01583 -2.98916 D10 -0.00071 0.00000 0.00000 -0.01876 -0.01872 -0.01943 D11 -3.05149 0.00002 0.00000 0.11010 0.10985 -2.94164 D12 1.00364 0.00000 0.00000 0.10401 0.10407 1.10772 D13 -0.94334 0.00002 0.00000 0.08988 0.08979 -0.85356 D14 -0.92855 0.00002 0.00000 0.11431 0.11430 -0.81424 D15 3.12659 0.00000 0.00000 0.10822 0.10852 -3.04807 D16 1.17960 0.00002 0.00000 0.09410 0.09424 1.27384 D17 1.12062 0.00003 0.00000 0.10742 0.10781 1.22842 D18 -1.10743 0.00000 0.00000 0.10133 0.10202 -1.00541 D19 -3.05442 0.00003 0.00000 0.08720 0.08774 -2.96668 D20 -0.55928 0.00001 0.00000 0.08706 0.08736 -0.47191 D21 -2.71876 -0.00001 0.00000 0.08593 0.08649 -2.63227 D22 1.54823 -0.00001 0.00000 0.08786 0.08818 1.63641 D23 1.19727 0.00001 0.00000 0.07031 0.06971 1.26698 D24 -0.96222 -0.00001 0.00000 0.06918 0.06884 -0.89338 D25 -2.97841 -0.00001 0.00000 0.07111 0.07053 -2.90788 D26 2.96725 0.00000 0.00000 0.08624 0.08624 3.05349 D27 0.80776 -0.00002 0.00000 0.08511 0.08537 0.89313 D28 -1.20843 -0.00002 0.00000 0.08704 0.08706 -1.12137 D29 1.15018 0.00000 0.00000 -0.01322 -0.01462 1.13556 D30 -1.82172 0.00000 0.00000 -0.01080 -0.01162 -1.83334 D31 2.95375 0.00000 0.00000 -0.01734 -0.01795 2.93580 D32 -0.01816 -0.00001 0.00000 -0.01492 -0.01494 -0.03310 D33 -0.58842 0.00001 0.00000 -0.01195 -0.01210 -0.60051 D34 2.72286 0.00001 0.00000 -0.00952 -0.00909 2.71377 D35 -1.00441 0.00002 0.00000 0.11052 0.11030 -0.89411 D36 3.04989 0.00000 0.00000 0.11802 0.11824 -3.11505 D37 0.94300 -0.00006 0.00000 0.09245 0.09245 1.03545 D38 -3.12787 0.00003 0.00000 0.10874 0.10840 -3.01947 D39 0.92644 0.00002 0.00000 0.11623 0.11634 1.04278 D40 -1.18046 -0.00005 0.00000 0.09066 0.09055 -1.08991 D41 1.10585 0.00003 0.00000 0.10404 0.10313 1.20898 D42 -1.12304 0.00002 0.00000 0.11154 0.11107 -1.01196 D43 3.05326 -0.00005 0.00000 0.08597 0.08528 3.13854 D44 2.72557 -0.00001 0.00000 0.08753 0.08697 2.81254 D45 -1.54137 0.00000 0.00000 0.09190 0.09164 -1.44973 D46 0.56548 -0.00002 0.00000 0.07972 0.07938 0.64486 D47 0.96877 -0.00003 0.00000 0.07105 0.07141 1.04018 D48 2.98502 -0.00002 0.00000 0.07542 0.07608 3.06110 D49 -1.19132 -0.00004 0.00000 0.06324 0.06381 -1.12750 D50 -0.80216 0.00000 0.00000 0.09093 0.09077 -0.71139 D51 1.21409 0.00001 0.00000 0.09530 0.09544 1.30953 D52 -2.96225 -0.00001 0.00000 0.08312 0.08318 -2.87907 D53 0.00027 0.00000 0.00000 -0.12071 -0.12057 -0.12030 D54 1.77334 -0.00003 0.00000 -0.12216 -0.12271 1.65063 D55 -1.86248 -0.00002 0.00000 -0.07681 -0.07725 -1.93974 D56 -1.77129 0.00000 0.00000 -0.11478 -0.11405 -1.88534 D57 0.00179 -0.00002 0.00000 -0.11622 -0.11620 -0.11441 D58 2.64915 -0.00001 0.00000 -0.07088 -0.07074 2.57841 D59 1.86290 0.00001 0.00000 -0.07070 -0.07003 1.79287 D60 -2.64721 -0.00002 0.00000 -0.07214 -0.07218 -2.71939 D61 0.00015 -0.00001 0.00000 -0.02680 -0.02672 -0.02657 D62 -1.20271 -0.00001 0.00000 0.05631 0.05493 -1.14778 D63 1.94870 0.00000 0.00000 0.04949 0.04780 1.99651 D64 0.44410 -0.00001 0.00000 0.07102 0.07093 0.51503 D65 -2.68767 0.00000 0.00000 0.06420 0.06380 -2.62387 D66 3.12623 0.00000 0.00000 0.03983 0.04059 -3.11637 D67 -0.00554 0.00000 0.00000 0.03300 0.03346 0.02792 D68 1.20178 0.00001 0.00000 0.01439 0.01573 1.21750 D69 -1.95039 0.00003 0.00000 0.02688 0.02865 -1.92173 D70 -3.12574 -0.00001 0.00000 -0.00023 -0.00100 -3.12674 D71 0.00528 0.00001 0.00000 0.01226 0.01192 0.01721 D72 -0.44460 -0.00001 0.00000 0.03064 0.03079 -0.41380 D73 2.68643 0.00000 0.00000 0.04313 0.04372 2.73015 D74 -0.00411 0.00001 0.00000 -0.10982 -0.10978 -0.11389 D75 2.15692 0.00001 0.00000 -0.11758 -0.11770 2.03922 D76 -2.09548 0.00000 0.00000 -0.12094 -0.12077 -2.21624 D77 -2.16573 0.00001 0.00000 -0.11450 -0.11428 -2.28001 D78 -0.00469 0.00001 0.00000 -0.12225 -0.12221 -0.12690 D79 2.02609 0.00000 0.00000 -0.12561 -0.12527 1.90082 D80 2.08653 0.00001 0.00000 -0.12081 -0.12091 1.96562 D81 -2.03562 0.00001 0.00000 -0.12857 -0.12883 -2.16445 D82 -0.00484 0.00000 0.00000 -0.13193 -0.13189 -0.13673 D83 0.00885 0.00000 0.00000 -0.02525 -0.02593 -0.01708 D84 -3.12497 0.00001 0.00000 -0.03068 -0.03158 3.12664 D85 -0.00875 -0.00001 0.00000 0.00849 0.00912 0.00037 D86 3.12447 0.00001 0.00000 0.01844 0.01934 -3.13937 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.351316 0.001800 NO RMS Displacement 0.077962 0.001200 NO Predicted change in Energy=-1.553240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020749 0.118366 -0.107789 2 6 0 0.283158 -0.086951 0.339472 3 6 0 -0.620061 2.468413 0.146801 4 6 0 -1.480854 1.433283 -0.219931 5 1 0 -1.610282 -0.715516 -0.518457 6 1 0 -2.428827 1.646858 -0.736655 7 6 0 1.250306 0.802717 -1.361389 8 1 0 2.195878 0.390025 -0.998488 9 6 0 0.882550 2.164859 -1.389479 10 1 0 1.454908 2.988224 -0.958510 11 1 0 -0.871401 3.510330 -0.108127 12 1 0 0.732846 -1.092771 0.290972 13 6 0 0.335983 2.262751 1.280153 14 1 0 1.165478 3.016548 1.234298 15 1 0 -0.225373 2.462150 2.236294 16 6 0 0.897516 0.852974 1.322997 17 1 0 2.009440 0.877706 1.165736 18 1 0 0.728488 0.432917 2.353824 19 6 0 0.562145 0.146975 -2.512264 20 6 0 0.003967 2.350104 -2.573024 21 8 0 0.504222 -0.992238 -2.943317 22 8 0 -0.575676 3.298311 -3.076174 23 8 0 -0.165595 1.109594 -3.224964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.397517 2.717133 0.000000 4 C 1.397598 2.394949 1.395332 0.000000 5 H 1.100708 2.171694 3.400075 2.173294 0.000000 6 H 2.171277 3.393966 2.174185 1.100577 2.509668 7 C 2.682823 2.149374 2.923603 3.026513 3.346421 8 H 3.348706 2.382465 3.682512 3.900372 3.992431 9 C 3.074640 2.901583 2.170287 2.736554 3.907615 10 H 3.884416 3.537577 2.407782 3.403240 4.827704 11 H 3.395250 3.804442 1.101703 2.167500 4.309534 12 H 2.168169 1.102835 3.812240 3.397416 2.507538 13 C 2.892316 2.531554 1.496932 2.497833 3.986605 14 H 3.870432 3.348269 2.161308 3.409485 4.970443 15 H 3.408910 3.217834 2.126452 2.944120 4.427662 16 C 2.503305 1.492721 2.509208 2.893792 3.484274 17 H 3.373501 2.143204 3.237724 3.796168 4.298517 18 H 3.036167 2.127486 3.291319 3.536402 3.877982 19 C 2.878867 2.874882 3.722541 3.329148 3.072230 20 C 3.479667 3.807862 2.793002 2.929557 4.028036 21 O 3.405760 3.412494 4.773777 4.152170 3.229187 22 O 4.372808 4.885102 3.328403 3.529278 4.870640 23 O 3.380917 3.786594 3.663567 3.296195 3.569779 6 7 8 9 10 6 H 0.000000 7 C 3.826079 0.000000 8 H 4.799591 1.093671 0.000000 9 C 3.414633 1.411192 2.242262 0.000000 10 H 4.114836 2.231729 2.702086 1.091448 0.000000 11 H 2.508615 3.661076 4.465114 2.555093 2.531296 12 H 4.307871 2.567282 2.449868 3.668580 4.328637 13 C 3.477213 3.153638 3.486906 2.726767 2.605747 14 H 4.322006 3.412600 3.598010 2.773018 2.212008 15 H 3.789240 4.227845 4.540922 3.802908 3.647859 16 C 3.992114 2.707936 2.699881 3.013104 3.174154 17 H 4.889672 2.639748 2.226310 3.075023 3.045359 18 H 4.581850 3.769861 3.659654 4.127430 4.246038 19 C 3.787921 1.492674 2.240463 2.331343 3.359147 20 C 3.128145 2.327193 3.335498 1.485598 2.262539 21 O 4.520725 2.506193 2.924844 3.539040 4.548334 22 O 3.410984 3.535914 4.522876 2.501215 2.950241 23 O 3.406251 2.360479 3.324384 2.362455 3.360371 11 12 13 14 15 11 H 0.000000 12 H 4.890953 0.000000 13 C 2.222960 3.520725 0.000000 14 H 2.488936 4.238342 1.121774 0.000000 15 H 2.648083 4.164124 1.126538 1.801617 0.000000 16 C 3.498389 2.208645 1.518099 2.181909 2.164357 17 H 4.105201 2.505531 2.175292 2.300352 2.941249 18 H 4.253389 2.565756 2.157573 2.849465 2.245318 19 C 4.375738 3.069892 4.348572 4.757645 5.341257 20 C 2.861488 4.537304 3.868442 4.035958 4.816087 21 O 5.495795 3.243917 5.334881 5.827529 6.268451 22 O 2.990269 5.686079 4.569583 4.657378 5.389266 23 O 3.997044 4.244928 4.677331 5.029239 5.626572 16 17 18 19 20 16 C 0.000000 17 H 1.123262 0.000000 18 H 1.125887 1.802839 0.000000 19 C 3.914094 4.019492 4.877319 0.000000 20 C 4.268350 4.490902 5.336138 2.273550 0.000000 21 O 4.664861 4.758854 5.490088 1.219413 3.399798 22 O 5.244299 5.525934 6.276639 3.397580 1.219935 23 O 4.677607 4.905384 5.690356 1.401493 1.411609 21 22 23 21 O 0.000000 22 O 4.426358 0.000000 23 O 2.223888 2.231767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886286 -0.838576 1.376901 2 6 0 1.355941 -1.376347 0.179989 3 6 0 1.248602 1.328302 0.416977 4 6 0 0.818181 0.552450 1.493891 5 1 0 0.426955 -1.485389 2.139925 6 1 0 0.288089 1.012296 2.341720 7 6 0 -0.282332 -0.696262 -1.033830 8 1 0 0.085725 -1.342963 -1.835346 9 6 0 -0.262275 0.714664 -1.015099 10 1 0 0.216477 1.354856 -1.758207 11 1 0 1.031499 2.408166 0.394404 12 1 0 1.276274 -2.459998 -0.008688 13 6 0 2.395127 0.852805 -0.419796 14 1 0 2.400914 1.378320 -1.410844 15 1 0 3.344930 1.152097 0.106878 16 6 0 2.392496 -0.652830 -0.613919 17 1 0 2.263324 -0.899360 -1.702154 18 1 0 3.400456 -1.053170 -0.311651 19 6 0 -1.475932 -1.120563 -0.244297 20 6 0 -1.457917 1.152909 -0.249995 21 8 0 -1.955554 -2.194177 0.078635 22 8 0 -1.934806 2.232093 0.060132 23 8 0 -2.165103 0.016564 0.198612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591822 0.8582265 0.6524084 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 468.7611721680 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) = -0.507825942213E-01 A.U. after 15 cycles Convg = 0.4647D-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 -0.000168885 0.001393433 -0.000156671 2 6 -0.000105666 0.002348677 0.000402145 3 6 0.002006203 -0.001545682 0.002195208 4 6 0.001988016 0.000870092 0.000354488 5 1 -0.000183579 0.000105867 0.000194941 6 1 -0.000050928 0.000085762 0.000227110 7 6 0.000722377 -0.000535197 -0.000916553 8 1 0.000003985 0.000897031 0.001000928 9 6 -0.000927260 -0.004768456 0.001272879 10 1 0.000270025 0.001121544 -0.001704696 11 1 -0.000137597 0.000189256 0.000765139 12 1 -0.000206387 0.000431602 -0.000593631 13 6 -0.005849819 0.001394557 -0.004886626 14 1 -0.000005273 -0.000536070 -0.000300603 15 1 -0.000096824 0.000633999 -0.000446629 16 6 0.002677704 -0.003562467 0.001637883 17 1 0.000232267 0.000254152 0.000787044 18 1 0.000201298 -0.001021173 -0.000131254 19 6 0.002046754 -0.000969901 0.002730626 20 6 -0.001069458 0.000652347 -0.000644573 21 8 0.001121770 -0.004214208 -0.000722342 22 8 -0.000392359 0.001872841 -0.000564456 23 8 -0.002076363 0.004901996 -0.000500358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849819 RMS 0.001745075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005579882 RMS 0.000970312 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 13 14 28 31 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 --- -0.09068 0.00077 0.00417 0.00785 0.00858 Eigenvalues --- 0.01002 0.01156 0.01405 0.01674 0.02020 Eigenvalues --- 0.02276 0.02675 0.02728 0.02781 0.03098 Eigenvalues --- 0.03328 0.03434 0.03508 0.03674 0.03754 Eigenvalues --- 0.03884 0.04176 0.04296 0.04381 0.05038 Eigenvalues --- 0.05955 0.06272 0.06581 0.06859 0.07318 Eigenvalues --- 0.07875 0.09503 0.09785 0.10122 0.10607 Eigenvalues --- 0.11631 0.13436 0.15280 0.15732 0.21293 Eigenvalues --- 0.27607 0.29171 0.31859 0.32946 0.34040 Eigenvalues --- 0.36154 0.37306 0.39129 0.39587 0.39884 Eigenvalues --- 0.40138 0.40240 0.40441 0.40633 0.40812 Eigenvalues --- 0.43689 0.44896 0.45490 0.48278 0.49651 Eigenvalues --- 0.68387 0.96671 0.97231 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D73 1 -0.61195 -0.60611 0.15162 0.13143 -0.11672 D34 D6 R7 D64 D33 1 -0.11532 0.10789 0.10744 0.10155 -0.09977 RFO step: Lambda0=7.706742435D-07 Lambda=-1.13113727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03872945 RMS(Int)= 0.00061817 Iteration 2 RMS(Cart)= 0.00081389 RMS(Int)= 0.00016710 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00026 0.00000 -0.00134 -0.00133 2.63236 R2 2.64108 -0.00094 0.00000 -0.00105 -0.00104 2.64004 R3 2.08004 -0.00005 0.00000 -0.00007 -0.00007 2.07997 R4 4.06173 -0.00038 0.00000 0.01891 0.01895 4.08068 R5 2.08406 -0.00045 0.00000 -0.00068 -0.00068 2.08338 R6 2.82083 -0.00110 0.00000 -0.00373 -0.00364 2.81720 R7 2.63680 -0.00267 0.00000 -0.00643 -0.00642 2.63037 R8 4.10125 -0.00003 0.00000 -0.00854 -0.00866 4.09258 R9 2.08192 0.00003 0.00000 0.00118 0.00118 2.08310 R10 2.82879 -0.00501 0.00000 -0.01527 -0.01526 2.81353 R11 2.07979 -0.00005 0.00000 0.00009 0.00009 2.07988 R12 2.06674 0.00000 0.00000 -0.00089 -0.00089 2.06585 R13 2.66677 -0.00044 0.00000 -0.00549 -0.00568 2.66109 R14 2.82074 -0.00041 0.00000 -0.00524 -0.00527 2.81547 R15 2.06254 0.00031 0.00000 0.00261 0.00261 2.06515 R16 2.80737 0.00090 0.00000 0.00535 0.00536 2.81273 R17 2.11984 -0.00035 0.00000 0.00077 0.00077 2.12062 R18 2.12885 -0.00022 0.00000 -0.00060 -0.00060 2.12825 R19 2.86879 0.00261 0.00000 0.01100 0.01114 2.87994 R20 2.12266 0.00013 0.00000 -0.00093 -0.00093 2.12173 R21 2.12762 0.00023 0.00000 -0.00022 -0.00022 2.12740 R22 2.30436 0.00414 0.00000 0.00241 0.00241 2.30676 R23 2.64844 0.00558 0.00000 0.01638 0.01640 2.66484 R24 2.30534 0.00187 0.00000 0.00175 0.00175 2.30710 R25 2.66756 -0.00058 0.00000 -0.00556 -0.00552 2.66204 A1 2.06276 0.00025 0.00000 0.00182 0.00170 2.06446 A2 2.10507 0.00007 0.00000 0.00148 0.00155 2.10662 A3 2.10193 -0.00031 0.00000 -0.00241 -0.00240 2.09953 A4 1.67705 -0.00085 0.00000 0.00256 0.00245 1.67950 A5 2.09640 0.00028 0.00000 -0.00450 -0.00453 2.09187 A6 2.09872 0.00008 0.00000 0.00276 0.00267 2.10139 A7 1.73071 -0.00041 0.00000 -0.01436 -0.01423 1.71648 A8 1.64643 0.00143 0.00000 0.00757 0.00745 1.65389 A9 2.02132 -0.00040 0.00000 0.00343 0.00354 2.02486 A10 1.70854 -0.00050 0.00000 -0.01675 -0.01682 1.69172 A11 2.09444 0.00025 0.00000 -0.00045 -0.00043 2.09401 A12 2.08411 -0.00017 0.00000 0.00173 0.00172 2.08583 A13 1.69757 0.00013 0.00000 0.01205 0.01227 1.70984 A14 1.64540 0.00081 0.00000 0.01230 0.01209 1.65749 A15 2.03849 -0.00024 0.00000 -0.00397 -0.00397 2.03452 A16 2.06438 0.00010 0.00000 -0.00164 -0.00174 2.06264 A17 2.09880 0.00008 0.00000 0.00135 0.00137 2.10017 A18 2.10692 -0.00015 0.00000 0.00107 0.00111 2.10803 A19 1.54106 0.00026 0.00000 0.00311 0.00345 1.54451 A20 1.87342 -0.00029 0.00000 -0.00504 -0.00572 1.86770 A21 1.79347 -0.00011 0.00000 -0.02166 -0.02129 1.77218 A22 2.20949 -0.00034 0.00000 -0.00744 -0.00760 2.20188 A23 2.08135 0.00016 0.00000 0.01753 0.01745 2.09881 A24 1.86351 0.00023 0.00000 0.00204 0.00204 1.86555 A25 1.87690 0.00009 0.00000 0.01006 0.00930 1.88620 A26 1.54884 0.00057 0.00000 0.00358 0.00391 1.55276 A27 1.70827 -0.00090 0.00000 0.01299 0.01324 1.72151 A28 2.19400 -0.00032 0.00000 0.00683 0.00653 2.20053 A29 1.86538 0.00171 0.00000 0.00506 0.00505 1.87043 A30 2.13015 -0.00143 0.00000 -0.02506 -0.02513 2.10502 A31 1.92729 -0.00040 0.00000 -0.00336 -0.00316 1.92414 A32 1.87552 -0.00120 0.00000 -0.00285 -0.00289 1.87263 A33 1.96621 0.00213 0.00000 0.01614 0.01582 1.98203 A34 1.85899 0.00036 0.00000 -0.00003 -0.00008 1.85891 A35 1.93014 -0.00118 0.00000 -0.01387 -0.01376 1.91638 A36 1.90153 0.00021 0.00000 0.00355 0.00360 1.90513 A37 1.99754 -0.00272 0.00000 -0.01716 -0.01736 1.98018 A38 1.90608 0.00136 0.00000 0.01375 0.01375 1.91982 A39 1.88235 0.00013 0.00000 -0.00350 -0.00333 1.87902 A40 1.91959 0.00038 0.00000 -0.00321 -0.00303 1.91655 A41 1.89313 0.00162 0.00000 0.01431 0.01428 1.90740 A42 1.85981 -0.00066 0.00000 -0.00340 -0.00344 1.85638 A43 2.35302 -0.00099 0.00000 -0.00192 -0.00188 2.35114 A44 1.90682 -0.00135 0.00000 -0.00425 -0.00436 1.90246 A45 2.02334 0.00234 0.00000 0.00615 0.00620 2.02953 A46 2.35534 -0.00009 0.00000 -0.00332 -0.00330 2.35204 A47 1.90646 -0.00116 0.00000 -0.00500 -0.00506 1.90140 A48 2.02138 0.00125 0.00000 0.00833 0.00835 2.02973 A49 1.88217 0.00057 0.00000 0.00273 0.00267 1.88484 D1 -1.15390 -0.00062 0.00000 -0.00244 -0.00206 -1.15596 D2 -2.97426 0.00032 0.00000 0.01412 0.01438 -2.95988 D3 0.56762 0.00056 0.00000 0.00854 0.00874 0.57636 D4 1.81310 -0.00055 0.00000 0.00308 0.00327 1.81637 D5 -0.00726 0.00040 0.00000 0.01965 0.01971 0.01245 D6 -2.74856 0.00063 0.00000 0.01406 0.01406 -2.73449 D7 -0.02183 0.00006 0.00000 0.00782 0.00785 -0.01399 D8 2.94790 0.00020 0.00000 0.01302 0.01285 2.96075 D9 -2.98916 -0.00005 0.00000 0.00190 0.00213 -2.98703 D10 -0.01943 0.00009 0.00000 0.00711 0.00714 -0.01229 D11 -2.94164 -0.00056 0.00000 -0.05941 -0.05941 -3.00105 D12 1.10772 -0.00024 0.00000 -0.05159 -0.05141 1.05631 D13 -0.85356 -0.00034 0.00000 -0.04265 -0.04265 -0.89621 D14 -0.81424 -0.00059 0.00000 -0.06668 -0.06665 -0.88089 D15 -3.04807 -0.00026 0.00000 -0.05886 -0.05865 -3.10672 D16 1.27384 -0.00036 0.00000 -0.04992 -0.04989 1.22395 D17 1.22842 -0.00076 0.00000 -0.06390 -0.06382 1.16461 D18 -1.00541 -0.00043 0.00000 -0.05608 -0.05581 -1.06122 D19 -2.96668 -0.00053 0.00000 -0.04714 -0.04706 -3.01374 D20 -0.47191 -0.00029 0.00000 -0.03116 -0.03104 -0.50296 D21 -2.63227 0.00011 0.00000 -0.02525 -0.02510 -2.65737 D22 1.63641 0.00011 0.00000 -0.02653 -0.02641 1.61000 D23 1.26698 -0.00041 0.00000 -0.02310 -0.02315 1.24383 D24 -0.89338 0.00000 0.00000 -0.01719 -0.01721 -0.91059 D25 -2.90788 0.00000 0.00000 -0.01847 -0.01852 -2.92641 D26 3.05349 -0.00021 0.00000 -0.03477 -0.03470 3.01879 D27 0.89313 0.00019 0.00000 -0.02886 -0.02876 0.86437 D28 -1.12137 0.00019 0.00000 -0.03013 -0.03007 -1.15145 D29 1.13556 0.00036 0.00000 0.01124 0.01080 1.14636 D30 -1.83334 0.00020 0.00000 0.00598 0.00575 -1.82759 D31 2.93580 0.00028 0.00000 0.01494 0.01474 2.95054 D32 -0.03310 0.00011 0.00000 0.00969 0.00969 -0.02341 D33 -0.60051 -0.00025 0.00000 0.00638 0.00627 -0.59425 D34 2.71377 -0.00042 0.00000 0.00112 0.00121 2.71498 D35 -0.89411 -0.00052 0.00000 -0.05863 -0.05882 -0.95293 D36 -3.11505 -0.00041 0.00000 -0.06944 -0.06942 3.09871 D37 1.03545 0.00100 0.00000 -0.04543 -0.04545 0.98999 D38 -3.01947 -0.00070 0.00000 -0.05713 -0.05726 -3.07673 D39 1.04278 -0.00059 0.00000 -0.06794 -0.06787 0.97491 D40 -1.08991 0.00083 0.00000 -0.04392 -0.04390 -1.13381 D41 1.20898 -0.00062 0.00000 -0.05716 -0.05753 1.15145 D42 -1.01196 -0.00050 0.00000 -0.06797 -0.06813 -1.08009 D43 3.13854 0.00091 0.00000 -0.04395 -0.04416 3.09437 D44 2.81254 0.00020 0.00000 -0.03683 -0.03694 2.77560 D45 -1.44973 -0.00026 0.00000 -0.04025 -0.04032 -1.49005 D46 0.64486 0.00049 0.00000 -0.02797 -0.02809 0.61677 D47 1.04018 0.00034 0.00000 -0.02493 -0.02483 1.01535 D48 3.06110 -0.00013 0.00000 -0.02835 -0.02821 3.03289 D49 -1.12750 0.00062 0.00000 -0.01608 -0.01598 -1.14348 D50 -0.71139 -0.00020 0.00000 -0.04439 -0.04441 -0.75579 D51 1.30953 -0.00066 0.00000 -0.04781 -0.04778 1.26175 D52 -2.87907 0.00009 0.00000 -0.03554 -0.03556 -2.91463 D53 -0.12030 -0.00010 0.00000 0.06070 0.06073 -0.05958 D54 1.65063 0.00056 0.00000 0.07663 0.07656 1.72719 D55 -1.93974 0.00018 0.00000 0.04016 0.04002 -1.89972 D56 -1.88534 -0.00006 0.00000 0.06414 0.06429 -1.82105 D57 -0.11441 0.00060 0.00000 0.08007 0.08012 -0.03429 D58 2.57841 0.00022 0.00000 0.04360 0.04358 2.62199 D59 1.79287 -0.00025 0.00000 0.03488 0.03511 1.82798 D60 -2.71939 0.00041 0.00000 0.05081 0.05095 -2.66844 D61 -0.02657 0.00003 0.00000 0.01434 0.01440 -0.01217 D62 -1.14778 -0.00045 0.00000 -0.04413 -0.04439 -1.19218 D63 1.99651 -0.00042 0.00000 -0.03526 -0.03557 1.96094 D64 0.51503 -0.00016 0.00000 -0.04820 -0.04828 0.46675 D65 -2.62387 -0.00013 0.00000 -0.03934 -0.03945 -2.66333 D66 -3.11637 -0.00018 0.00000 -0.03016 -0.02995 3.13687 D67 0.02792 -0.00015 0.00000 -0.02129 -0.02113 0.00679 D68 1.21750 0.00001 0.00000 -0.01097 -0.01070 1.20680 D69 -1.92173 -0.00019 0.00000 -0.02045 -0.02001 -1.94175 D70 -3.12674 0.00022 0.00000 0.00613 0.00588 -3.12086 D71 0.01721 0.00002 0.00000 -0.00335 -0.00344 0.01377 D72 -0.41380 0.00016 0.00000 -0.01907 -0.01889 -0.43269 D73 2.73015 -0.00004 0.00000 -0.02854 -0.02821 2.70194 D74 -0.11389 0.00005 0.00000 0.03840 0.03839 -0.07550 D75 2.03922 0.00014 0.00000 0.04145 0.04148 2.08070 D76 -2.21624 0.00049 0.00000 0.04375 0.04382 -2.17242 D77 -2.28001 -0.00010 0.00000 0.04143 0.04145 -2.23856 D78 -0.12690 0.00000 0.00000 0.04448 0.04455 -0.08235 D79 1.90082 0.00034 0.00000 0.04678 0.04689 1.94771 D80 1.96562 0.00002 0.00000 0.04732 0.04729 2.01291 D81 -2.16445 0.00012 0.00000 0.05037 0.05038 -2.11407 D82 -0.13673 0.00046 0.00000 0.05267 0.05272 -0.08401 D83 -0.01708 0.00014 0.00000 0.01911 0.01893 0.00186 D84 3.12664 0.00017 0.00000 0.02612 0.02594 -3.13061 D85 0.00037 -0.00009 0.00000 -0.01000 -0.00982 -0.00945 D86 -3.13937 -0.00025 0.00000 -0.01743 -0.01718 3.12663 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.192568 0.001800 NO RMS Displacement 0.038735 0.001200 NO Predicted change in Energy=-6.444647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028001 0.143356 -0.122681 2 6 0 0.270505 -0.082965 0.327946 3 6 0 -0.605045 2.481174 0.163001 4 6 0 -1.475735 1.463428 -0.215911 5 1 0 -1.626886 -0.677278 -0.546204 6 1 0 -2.424714 1.693930 -0.723530 7 6 0 1.265748 0.824209 -1.360114 8 1 0 2.214097 0.450504 -0.965058 9 6 0 0.857102 2.171077 -1.404236 10 1 0 1.418986 3.026977 -1.022139 11 1 0 -0.852593 3.530969 -0.064543 12 1 0 0.710489 -1.090863 0.250436 13 6 0 0.351966 2.249646 1.279792 14 1 0 1.206319 2.974388 1.215603 15 1 0 -0.191214 2.479437 2.239232 16 6 0 0.887556 0.824028 1.337444 17 1 0 2.003651 0.831624 1.215442 18 1 0 0.682821 0.390822 2.356156 19 6 0 0.604210 0.133554 -2.502531 20 6 0 -0.042006 2.319073 -2.581153 21 8 0 0.606125 -1.008681 -2.933079 22 8 0 -0.648642 3.249481 -3.087947 23 8 0 -0.176673 1.067736 -3.213946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.392885 2.714517 0.000000 4 C 1.397050 2.395092 1.391934 0.000000 5 H 1.100670 2.171966 3.394547 2.171305 0.000000 6 H 2.171660 3.395168 2.171840 1.100623 2.508107 7 C 2.693712 2.159403 2.926650 3.038673 3.359202 8 H 3.363798 2.394577 3.652903 3.898986 4.024982 9 C 3.050844 2.902629 2.165702 2.712012 3.875505 10 H 3.887421 3.579592 2.408144 3.387344 4.819269 11 H 3.392649 3.804723 1.102327 2.164704 4.305911 12 H 2.164454 1.102476 3.807588 3.394328 2.503799 13 C 2.882307 2.520659 1.488858 2.489127 3.977059 14 H 3.846808 3.318297 2.152271 3.394944 4.946279 15 H 3.425801 3.229876 2.117072 2.951269 4.447994 16 C 2.502925 1.490797 2.520576 2.899463 3.482020 17 H 3.384553 2.151260 3.260972 3.814980 4.308245 18 H 3.022049 2.123232 3.292127 3.524964 3.859957 19 C 2.885809 2.858293 3.752156 3.365021 3.076110 20 C 3.427829 3.785539 2.806006 2.895182 3.953603 21 O 3.449042 3.406445 4.819930 4.222376 3.285321 22 O 4.311001 4.859872 3.340787 3.481761 4.778793 23 O 3.336939 3.750877 3.685795 3.291254 3.502148 6 7 8 9 10 6 H 0.000000 7 C 3.844628 0.000000 8 H 4.808640 1.093202 0.000000 9 C 3.385462 1.408188 2.234879 0.000000 10 H 4.079242 2.233808 2.696974 1.092829 0.000000 11 H 2.506101 3.673204 4.439007 2.562643 2.516162 12 H 4.305018 2.563140 2.472665 3.660558 4.367839 13 C 3.468728 3.136236 3.426922 2.732278 2.653614 14 H 4.310942 3.355760 3.484378 2.762393 2.248441 15 H 3.792559 4.221115 4.491053 3.803802 3.678191 16 C 3.996933 2.723940 2.683420 3.054877 3.271549 17 H 4.910560 2.679187 2.223537 3.157755 3.188757 18 H 4.565012 3.786594 3.657708 4.164160 4.347888 19 C 3.843696 1.489883 2.248559 2.328456 3.350719 20 C 3.085266 2.331475 3.345641 1.488433 2.250811 21 O 4.623007 2.503758 2.930512 3.537119 4.538608 22 O 3.341354 3.540091 4.531689 2.503019 2.931238 23 O 3.412914 2.361478 3.339799 2.358200 3.344962 11 12 13 14 15 11 H 0.000000 12 H 4.889148 0.000000 13 C 2.213592 3.513846 0.000000 14 H 2.487504 4.207573 1.122181 0.000000 15 H 2.617350 4.185143 1.126220 1.801636 0.000000 16 C 3.510158 2.209015 1.523997 2.177270 2.171945 17 H 4.133153 2.509873 2.177841 2.286302 2.929311 18 H 4.251800 2.574920 2.173304 2.872234 2.267139 19 C 4.428147 3.014850 4.341364 4.717775 5.349783 20 C 2.908448 4.495755 3.881615 4.050076 4.825359 21 O 5.564600 3.186285 5.331939 5.782442 6.289317 22 O 3.043321 5.641864 4.591082 4.694369 5.401948 23 O 4.055012 4.177147 4.676543 5.016862 5.632962 16 17 18 19 20 16 C 0.000000 17 H 1.122769 0.000000 18 H 1.125771 1.800036 0.000000 19 C 3.911834 4.033492 4.866129 0.000000 20 C 4.295887 4.561946 5.349818 2.280410 0.000000 21 O 4.655683 4.748686 5.471790 1.220686 3.408500 22 O 5.275112 5.603556 6.291501 3.409010 1.220863 23 O 4.680505 4.942574 5.676529 1.410172 1.408689 21 22 23 21 O 0.000000 22 O 4.441888 0.000000 23 O 2.236776 2.235764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860025 -0.758313 1.409879 2 6 0 1.326728 -1.369265 0.248272 3 6 0 1.281558 1.343122 0.345840 4 6 0 0.828540 0.637590 1.456912 5 1 0 0.379267 -1.351543 2.202611 6 1 0 0.313012 1.154476 2.280581 7 6 0 -0.286864 -0.711278 -1.027029 8 1 0 0.108511 -1.359840 -1.813245 9 6 0 -0.266994 0.696765 -1.023272 10 1 0 0.173492 1.336270 -1.792220 11 1 0 1.105817 2.428955 0.273666 12 1 0 1.204534 -2.456553 0.112898 13 6 0 2.405332 0.795211 -0.462629 14 1 0 2.399749 1.245346 -1.490559 15 1 0 3.363398 1.127771 0.027153 16 6 0 2.397544 -0.725333 -0.564858 17 1 0 2.301207 -1.033932 -1.640077 18 1 0 3.386399 -1.127130 -0.206968 19 6 0 -1.479629 -1.129407 -0.238212 20 6 0 -1.454024 1.150835 -0.248537 21 8 0 -1.971370 -2.202967 0.071199 22 8 0 -1.923069 2.238591 0.046911 23 8 0 -2.156647 0.021454 0.215386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577508 0.8586584 0.6509828 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 468.6559636929 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) = -0.513759426381E-01 A.U. after 15 cycles Convg = 0.3110D-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 0.000020155 -0.000376176 0.000396420 2 6 0.000015756 -0.000513897 -0.000165739 3 6 0.000029894 0.000676652 -0.000254418 4 6 -0.001073573 -0.000527902 -0.000489044 5 1 0.000067299 -0.000053587 -0.000020060 6 1 -0.000037467 -0.000041330 -0.000047894 7 6 0.000200857 0.000311213 -0.000117083 8 1 -0.000140371 -0.000049734 0.000261490 9 6 0.000179958 0.000964823 -0.000237893 10 1 -0.000059037 -0.000016493 0.000071964 11 1 0.000187358 0.000093778 0.000129720 12 1 0.000051680 -0.000021604 -0.000165712 13 6 0.001419570 -0.000427235 0.000996587 14 1 0.000012596 0.000111992 -0.000063070 15 1 0.000154087 -0.000053622 0.000146615 16 6 -0.000609489 0.000612073 -0.000331704 17 1 -0.000024803 -0.000172172 0.000086314 18 1 -0.000322418 0.000277459 -0.000043295 19 6 -0.000346366 0.000086871 -0.000545873 20 6 -0.000129245 -0.000135908 0.000150830 21 8 -0.000146391 0.000829086 0.000012443 22 8 0.000255302 -0.000438189 0.000068087 23 8 0.000294648 -0.001136097 0.000161314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419570 RMS 0.000405571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001337339 RMS 0.000238900 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 13 14 16 17 21 24 25 27 28 31 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09082 0.00005 0.00369 0.00700 0.00908 Eigenvalues --- 0.00969 0.01172 0.01445 0.01706 0.02045 Eigenvalues --- 0.02290 0.02669 0.02763 0.02790 0.03108 Eigenvalues --- 0.03333 0.03430 0.03529 0.03694 0.03749 Eigenvalues --- 0.03890 0.04224 0.04320 0.04391 0.05049 Eigenvalues --- 0.05955 0.06313 0.06585 0.06909 0.07322 Eigenvalues --- 0.07904 0.09581 0.09808 0.10145 0.10636 Eigenvalues --- 0.11662 0.13485 0.15282 0.15956 0.21493 Eigenvalues --- 0.27726 0.29300 0.32127 0.33103 0.34114 Eigenvalues --- 0.36304 0.37381 0.39150 0.39606 0.39885 Eigenvalues --- 0.40140 0.40286 0.40462 0.40638 0.40818 Eigenvalues --- 0.43753 0.44964 0.45554 0.48324 0.49815 Eigenvalues --- 0.68547 0.96858 0.97317 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61061 -0.60752 0.15139 0.13040 -0.11703 D73 D6 R7 D33 D64 1 -0.11307 0.10773 0.10551 -0.10196 0.10149 RFO step: Lambda0=4.370857625D-08 Lambda=-6.49997623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10036618 RMS(Int)= 0.00406564 Iteration 2 RMS(Cart)= 0.00596396 RMS(Int)= 0.00119023 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00119019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00009 0.00000 -0.00260 -0.00214 2.63022 R2 2.64004 0.00028 0.00000 0.00072 0.00136 2.64140 R3 2.07997 0.00001 0.00000 0.00005 0.00005 2.08001 R4 4.08068 0.00018 0.00000 0.04665 0.04642 4.12710 R5 2.08338 0.00005 0.00000 -0.00052 -0.00052 2.08285 R6 2.81720 0.00017 0.00000 -0.00072 -0.00056 2.81664 R7 2.63037 0.00134 0.00000 0.01596 0.01609 2.64647 R8 4.09258 0.00011 0.00000 -0.05359 -0.05388 4.03870 R9 2.08310 0.00002 0.00000 0.00044 0.00044 2.08354 R10 2.81353 0.00111 0.00000 0.01495 0.01497 2.82850 R11 2.07988 0.00005 0.00000 -0.00018 -0.00018 2.07970 R12 2.06585 -0.00001 0.00000 -0.00211 -0.00211 2.06375 R13 2.66109 0.00011 0.00000 0.00690 0.00540 2.66649 R14 2.81547 0.00015 0.00000 -0.00526 -0.00542 2.81005 R15 2.06515 -0.00002 0.00000 0.00129 0.00129 2.06644 R16 2.81273 -0.00002 0.00000 0.00798 0.00778 2.82051 R17 2.12062 0.00009 0.00000 0.00173 0.00173 2.12235 R18 2.12825 0.00004 0.00000 -0.00147 -0.00147 2.12677 R19 2.87994 -0.00059 0.00000 -0.01113 -0.01091 2.86903 R20 2.12173 -0.00004 0.00000 0.00008 0.00008 2.12181 R21 2.12740 -0.00009 0.00000 0.00063 0.00063 2.12803 R22 2.30676 -0.00078 0.00000 -0.00121 -0.00121 2.30555 R23 2.66484 -0.00113 0.00000 -0.01267 -0.01216 2.65268 R24 2.30710 -0.00049 0.00000 -0.00266 -0.00266 2.30444 R25 2.66204 0.00025 0.00000 0.00231 0.00280 2.66484 A1 2.06446 0.00000 0.00000 0.00035 -0.00045 2.06402 A2 2.10662 -0.00008 0.00000 -0.00172 -0.00135 2.10527 A3 2.09953 0.00008 0.00000 0.00247 0.00281 2.10234 A4 1.67950 0.00027 0.00000 0.01567 0.01487 1.69437 A5 2.09187 -0.00010 0.00000 0.00522 0.00517 2.09704 A6 2.10139 0.00001 0.00000 -0.01289 -0.01327 2.08812 A7 1.71648 0.00006 0.00000 0.00467 0.00634 1.72282 A8 1.65389 -0.00034 0.00000 -0.02326 -0.02490 1.62899 A9 2.02486 0.00009 0.00000 0.00841 0.00907 2.03393 A10 1.69172 0.00010 0.00000 -0.00536 -0.00597 1.68575 A11 2.09401 0.00001 0.00000 -0.00046 -0.00019 2.09382 A12 2.08583 0.00001 0.00000 0.01713 0.01637 2.10220 A13 1.70984 -0.00003 0.00000 0.01033 0.01200 1.72184 A14 1.65749 -0.00013 0.00000 0.00145 -0.00004 1.65745 A15 2.03452 0.00000 0.00000 -0.01907 -0.01839 2.01613 A16 2.06264 -0.00019 0.00000 0.00118 0.00004 2.06267 A17 2.10017 0.00004 0.00000 0.00063 0.00112 2.10129 A18 2.10803 0.00015 0.00000 -0.00332 -0.00276 2.10528 A19 1.54451 -0.00008 0.00000 -0.00135 0.00047 1.54497 A20 1.86770 0.00014 0.00000 0.02201 0.01717 1.88487 A21 1.77218 -0.00007 0.00000 -0.06206 -0.05946 1.71272 A22 2.20188 -0.00002 0.00000 0.00136 0.00142 2.20331 A23 2.09881 0.00002 0.00000 0.00987 0.00905 2.10785 A24 1.86555 0.00001 0.00000 0.00762 0.00788 1.87342 A25 1.88620 -0.00007 0.00000 -0.01361 -0.01831 1.86788 A26 1.55276 -0.00013 0.00000 0.00216 0.00394 1.55670 A27 1.72151 0.00028 0.00000 0.05934 0.06176 1.78327 A28 2.20053 0.00009 0.00000 -0.00441 -0.00420 2.19633 A29 1.87043 -0.00039 0.00000 -0.01399 -0.01379 1.85664 A30 2.10502 0.00030 0.00000 -0.00251 -0.00370 2.10132 A31 1.92414 0.00010 0.00000 -0.01145 -0.01038 1.91376 A32 1.87263 0.00028 0.00000 0.00984 0.01075 1.88338 A33 1.98203 -0.00051 0.00000 -0.00444 -0.00762 1.97442 A34 1.85891 -0.00010 0.00000 0.00031 -0.00015 1.85876 A35 1.91638 0.00030 0.00000 0.00636 0.00640 1.92278 A36 1.90513 -0.00005 0.00000 -0.00018 0.00161 1.90674 A37 1.98018 0.00070 0.00000 0.01597 0.01263 1.99281 A38 1.91982 -0.00031 0.00000 -0.00548 -0.00445 1.91537 A39 1.87902 -0.00008 0.00000 -0.00319 -0.00217 1.87685 A40 1.91655 -0.00015 0.00000 -0.00041 -0.00017 1.91639 A41 1.90740 -0.00035 0.00000 -0.00964 -0.00788 1.89952 A42 1.85638 0.00017 0.00000 0.00177 0.00124 1.85762 A43 2.35114 0.00022 0.00000 0.00480 0.00512 2.35627 A44 1.90246 0.00027 0.00000 0.00230 0.00164 1.90410 A45 2.02953 -0.00049 0.00000 -0.00705 -0.00672 2.02281 A46 2.35204 0.00004 0.00000 0.00033 0.00066 2.35270 A47 1.90140 0.00021 0.00000 0.00579 0.00512 1.90652 A48 2.02973 -0.00026 0.00000 -0.00613 -0.00579 2.02394 A49 1.88484 -0.00011 0.00000 -0.00115 -0.00117 1.88367 D1 -1.15596 0.00018 0.00000 0.02147 0.02324 -1.13272 D2 -2.95988 -0.00004 0.00000 0.00502 0.00510 -2.95478 D3 0.57636 -0.00005 0.00000 0.00101 0.00027 0.57663 D4 1.81637 0.00015 0.00000 0.02903 0.03046 1.84684 D5 0.01245 -0.00007 0.00000 0.01258 0.01232 0.02477 D6 -2.73449 -0.00008 0.00000 0.00857 0.00749 -2.72700 D7 -0.01399 0.00000 0.00000 0.03771 0.03760 0.02362 D8 2.96075 -0.00002 0.00000 0.02727 0.02690 2.98765 D9 -2.98703 0.00005 0.00000 0.03060 0.03081 -2.95622 D10 -0.01229 0.00002 0.00000 0.02016 0.02011 0.00782 D11 -3.00105 -0.00001 0.00000 -0.12821 -0.12873 -3.12978 D12 1.05631 0.00002 0.00000 -0.13360 -0.13405 0.92226 D13 -0.89621 -0.00001 0.00000 -0.12399 -0.12376 -1.01997 D14 -0.88089 -0.00003 0.00000 -0.11806 -0.11820 -0.99910 D15 -3.10672 -0.00001 0.00000 -0.12345 -0.12352 3.05294 D16 1.22395 -0.00003 0.00000 -0.11384 -0.11323 1.11071 D17 1.16461 0.00000 0.00000 -0.11349 -0.11304 1.05157 D18 -1.06122 0.00002 0.00000 -0.11888 -0.11836 -1.17958 D19 -3.01374 -0.00001 0.00000 -0.10927 -0.10807 -3.12181 D20 -0.50296 -0.00013 0.00000 -0.10080 -0.10139 -0.60434 D21 -2.65737 -0.00021 0.00000 -0.10763 -0.10692 -2.76429 D22 1.61000 -0.00020 0.00000 -0.10507 -0.10486 1.50513 D23 1.24383 -0.00002 0.00000 -0.09903 -0.10126 1.14257 D24 -0.91059 -0.00010 0.00000 -0.10587 -0.10679 -1.01738 D25 -2.92641 -0.00008 0.00000 -0.10331 -0.10473 -3.03114 D26 3.01879 -0.00011 0.00000 -0.10420 -0.10544 2.91335 D27 0.86437 -0.00018 0.00000 -0.11103 -0.11097 0.75340 D28 -1.15145 -0.00017 0.00000 -0.10847 -0.10891 -1.26036 D29 1.14636 -0.00006 0.00000 0.01722 0.01553 1.16189 D30 -1.82759 -0.00002 0.00000 0.02731 0.02587 -1.80173 D31 2.95054 -0.00002 0.00000 0.02599 0.02596 2.97651 D32 -0.02341 0.00001 0.00000 0.03609 0.03630 0.01289 D33 -0.59425 0.00003 0.00000 0.01494 0.01560 -0.57865 D34 2.71498 0.00006 0.00000 0.02504 0.02594 2.74092 D35 -0.95293 -0.00002 0.00000 -0.13058 -0.12991 -1.08283 D36 3.09871 -0.00004 0.00000 -0.12355 -0.12283 2.97589 D37 0.98999 -0.00034 0.00000 -0.12550 -0.12549 0.86451 D38 -3.07673 -0.00005 0.00000 -0.13119 -0.13100 3.07545 D39 0.97491 -0.00007 0.00000 -0.12416 -0.12393 0.85098 D40 -1.13381 -0.00037 0.00000 -0.12610 -0.12659 -1.26040 D41 1.15145 -0.00002 0.00000 -0.11372 -0.11422 1.03723 D42 -1.08009 -0.00004 0.00000 -0.10669 -0.10714 -1.18723 D43 3.09437 -0.00034 0.00000 -0.10864 -0.10980 2.98457 D44 2.77560 -0.00005 0.00000 -0.11826 -0.11890 2.65670 D45 -1.49005 0.00004 0.00000 -0.11837 -0.11858 -1.60863 D46 0.61677 -0.00014 0.00000 -0.11454 -0.11390 0.50287 D47 1.01535 -0.00009 0.00000 -0.11624 -0.11513 0.90023 D48 3.03289 0.00000 0.00000 -0.11636 -0.11481 2.91808 D49 -1.14348 -0.00019 0.00000 -0.11252 -0.11012 -1.25360 D50 -0.75579 0.00000 0.00000 -0.12509 -0.12515 -0.88094 D51 1.26175 0.00009 0.00000 -0.12521 -0.12483 1.13692 D52 -2.91463 -0.00009 0.00000 -0.12137 -0.12014 -3.03477 D53 -0.05958 0.00019 0.00000 0.15262 0.15244 0.09287 D54 1.72719 0.00001 0.00000 0.14219 0.14084 1.86803 D55 -1.89972 0.00007 0.00000 0.09714 0.09623 -1.80349 D56 -1.82105 0.00020 0.00000 0.13611 0.13725 -1.68381 D57 -0.03429 0.00002 0.00000 0.12567 0.12564 0.09135 D58 2.62199 0.00008 0.00000 0.08062 0.08103 2.70302 D59 1.82798 0.00018 0.00000 0.09514 0.09583 1.92380 D60 -2.66844 -0.00001 0.00000 0.08471 0.08422 -2.58422 D61 -0.01217 0.00005 0.00000 0.03965 0.03961 0.02745 D62 -1.19218 0.00006 0.00000 -0.02228 -0.02514 -1.21731 D63 1.96094 0.00006 0.00000 -0.02870 -0.03231 1.92863 D64 0.46675 -0.00007 0.00000 -0.05881 -0.05851 0.40823 D65 -2.66333 -0.00008 0.00000 -0.06523 -0.06568 -2.72901 D66 3.13687 -0.00006 0.00000 -0.02368 -0.02246 3.11441 D67 0.00679 -0.00006 0.00000 -0.03010 -0.02963 -0.02283 D68 1.20680 0.00008 0.00000 -0.03880 -0.03571 1.17109 D69 -1.94175 0.00005 0.00000 -0.04146 -0.03773 -1.97948 D70 -3.12086 0.00000 0.00000 -0.03420 -0.03546 3.12686 D71 0.01377 -0.00002 0.00000 -0.03685 -0.03748 -0.02371 D72 -0.43269 0.00001 0.00000 -0.07667 -0.07706 -0.50976 D73 2.70194 -0.00002 0.00000 -0.07932 -0.07908 2.62286 D74 -0.07550 0.00009 0.00000 0.14570 0.14571 0.07021 D75 2.08070 0.00007 0.00000 0.14972 0.14890 2.22961 D76 -2.17242 -0.00001 0.00000 0.14608 0.14579 -2.02663 D77 -2.23856 0.00010 0.00000 0.15907 0.15992 -2.07864 D78 -0.08235 0.00009 0.00000 0.16309 0.16311 0.08076 D79 1.94771 0.00000 0.00000 0.15944 0.16000 2.10771 D80 2.01291 0.00008 0.00000 0.15519 0.15551 2.16843 D81 -2.11407 0.00006 0.00000 0.15921 0.15871 -1.95536 D82 -0.08401 -0.00002 0.00000 0.15557 0.15560 0.07159 D83 0.00186 0.00005 0.00000 0.00702 0.00588 0.00773 D84 -3.13061 0.00004 0.00000 0.00186 0.00017 -3.13044 D85 -0.00945 -0.00002 0.00000 0.01766 0.01896 0.00951 D86 3.12663 -0.00004 0.00000 0.01557 0.01739 -3.13916 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.427653 0.001800 NO RMS Displacement 0.100208 0.001200 NO Predicted change in Energy=-5.727670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064011 0.173871 -0.155391 2 6 0 0.226617 -0.097741 0.289311 3 6 0 -0.576203 2.497766 0.198954 4 6 0 -1.485667 1.506092 -0.189278 5 1 0 -1.677689 -0.617341 -0.612459 6 1 0 -2.439517 1.776257 -0.667135 7 6 0 1.287609 0.912796 -1.330201 8 1 0 2.228115 0.611390 -0.864092 9 6 0 0.787494 2.228869 -1.424502 10 1 0 1.311872 3.136870 -1.114124 11 1 0 -0.818725 3.561138 0.037504 12 1 0 0.654176 -1.106042 0.165360 13 6 0 0.436695 2.222259 1.265950 14 1 0 1.342795 2.865153 1.101585 15 1 0 -0.004641 2.537991 2.251928 16 6 0 0.839119 0.760365 1.342920 17 1 0 1.957626 0.671094 1.301946 18 1 0 0.523042 0.348410 2.342171 19 6 0 0.720309 0.140586 -2.467337 20 6 0 -0.122962 2.249376 -2.607024 21 8 0 0.832429 -1.004175 -2.874106 22 8 0 -0.821431 3.095596 -3.139122 23 8 0 -0.128986 0.975048 -3.210877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391852 0.000000 3 C 2.400834 2.718334 0.000000 4 C 1.397768 2.394419 1.400451 0.000000 5 H 1.100694 2.170150 3.402286 2.173689 0.000000 6 H 2.172911 3.396311 2.177756 1.100530 2.512506 7 C 2.730624 2.183967 2.885176 3.056921 3.413131 8 H 3.395846 2.416444 3.542976 3.879180 4.102244 9 C 3.043309 2.943612 2.137190 2.686158 3.851941 10 H 3.917059 3.689189 2.386934 3.367640 4.825271 11 H 3.401610 3.813599 1.102562 2.172431 4.315085 12 H 2.166385 1.102198 3.808200 3.395282 2.506277 13 C 2.910021 2.525937 1.496779 2.515166 4.007788 14 H 3.823049 3.268698 2.152271 3.393166 4.918235 15 H 3.536455 3.294302 2.131433 3.036073 4.578201 16 C 2.492151 1.490502 2.516020 2.882425 3.472161 17 H 3.391364 2.147773 3.312644 3.844117 4.305871 18 H 2.964291 2.121593 3.228227 3.432692 3.808639 19 C 2.920617 2.810630 3.787657 3.452607 3.124967 20 C 3.347207 3.744318 2.853180 2.873139 3.822765 21 O 3.517909 3.346018 4.867394 4.345493 3.400791 22 O 4.183058 4.801037 3.400042 3.416037 4.571991 23 O 3.294260 3.678131 3.761066 3.354498 3.418473 6 7 8 9 10 6 H 0.000000 7 C 3.882872 0.000000 8 H 4.814821 1.092087 0.000000 9 C 3.345454 1.411048 2.237339 0.000000 10 H 4.015468 2.234677 2.698160 1.093513 0.000000 11 H 2.511829 3.649791 4.335564 2.548007 2.458799 12 H 4.309482 2.591071 2.546886 3.696899 4.480172 13 C 3.494042 3.029645 3.215768 2.713233 2.695775 14 H 4.315084 3.119027 3.118834 2.663518 2.232522 15 H 3.876827 4.140389 4.290288 3.773483 3.663628 16 C 3.977665 2.714767 2.611973 3.133336 3.450846 17 H 4.943029 2.726819 2.183678 3.351028 3.512043 18 H 4.457738 3.793338 3.640956 4.218280 4.510404 19 C 3.987562 1.487016 2.250673 2.335155 3.340487 20 C 3.058339 2.325174 3.353860 1.492552 2.252808 21 O 4.827749 2.503120 2.932260 3.543437 4.525003 22 O 3.235673 3.533392 4.543872 2.505949 2.941649 23 O 3.528614 2.355325 3.345978 2.367096 3.338550 11 12 13 14 15 11 H 0.000000 12 H 4.895748 0.000000 13 C 2.208564 3.512290 0.000000 14 H 2.507754 4.137765 1.123097 0.000000 15 H 2.571622 4.250503 1.125441 1.801641 0.000000 16 C 3.506692 2.214571 1.518224 2.177629 2.167529 17 H 4.202296 2.479722 2.172704 2.287369 2.870237 18 H 4.175338 2.621285 2.162641 2.923191 2.254075 19 C 4.510325 2.913683 4.283834 4.532986 5.342712 20 C 3.032876 4.421412 3.913296 4.035023 4.868955 21 O 5.660907 3.046392 5.263701 5.571202 6.286800 22 O 3.210559 5.545338 4.663717 4.766610 5.481012 23 O 4.208989 4.042679 4.681615 4.933150 5.683353 16 17 18 19 20 16 C 0.000000 17 H 1.122812 0.000000 18 H 1.126106 1.801174 0.000000 19 C 3.862163 4.002485 4.818037 0.000000 20 C 4.329528 4.701050 5.340930 2.275437 0.000000 21 O 4.571319 4.638104 5.397662 1.220044 3.401426 22 O 5.319721 5.772734 6.276879 3.400051 1.219457 23 O 4.660514 4.981155 5.626203 1.403738 1.410173 21 22 23 21 O 0.000000 22 O 4.428725 0.000000 23 O 2.225995 2.231895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822648 -0.595870 1.485625 2 6 0 1.270148 -1.341755 0.399047 3 6 0 1.336073 1.368833 0.204867 4 6 0 0.868789 0.798219 1.395375 5 1 0 0.304712 -1.083737 2.325420 6 1 0 0.393737 1.422218 2.167461 7 6 0 -0.261986 -0.698646 -1.018235 8 1 0 0.199083 -1.346209 -1.767056 9 6 0 -0.278485 0.712239 -1.031931 10 1 0 0.099230 1.349207 -1.836527 11 1 0 1.240377 2.454784 0.039953 12 1 0 1.087778 -2.428076 0.360481 13 6 0 2.399562 0.686135 -0.597169 14 1 0 2.292675 0.963864 -1.680122 15 1 0 3.396547 1.086106 -0.261520 16 6 0 2.387618 -0.823929 -0.440426 17 1 0 2.359579 -1.311084 -1.451664 18 1 0 3.352422 -1.146981 0.042177 19 6 0 -1.456429 -1.148431 -0.255204 20 6 0 -1.472178 1.126884 -0.237654 21 8 0 -1.935150 -2.231567 0.038307 22 8 0 -1.959470 2.196833 0.086124 23 8 0 -2.157968 -0.023036 0.205023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576026 0.8588580 0.6529090 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 468.7430384656 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) = -0.509751298057E-01 A.U. after 15 cycles Convg = 0.8933D-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 -0.001225038 0.001823065 -0.000068766 2 6 0.001289498 0.002790678 -0.000342823 3 6 -0.001389191 -0.004028736 0.000345496 4 6 0.005396541 0.002815916 0.001849261 5 1 -0.000264547 0.000262590 -0.000004856 6 1 0.000097535 0.000154023 0.000446528 7 6 -0.000205005 -0.001062444 0.000787647 8 1 0.000471843 0.000223574 -0.000674631 9 6 -0.000687729 -0.003410777 -0.000638854 10 1 -0.000501350 0.000141104 0.000158592 11 1 -0.000481957 -0.000418002 -0.000600255 12 1 0.000239799 0.000399900 -0.000189883 13 6 -0.004681686 0.001711207 -0.004380845 14 1 -0.000214865 -0.000193650 0.000356712 15 1 -0.000329693 0.000052359 -0.000302987 16 6 0.002378050 -0.003070905 0.001842767 17 1 0.000225284 -0.000075921 0.000586096 18 1 -0.000061513 -0.000723592 0.000106414 19 6 0.001328927 -0.000566114 0.002577046 20 6 0.000943396 -0.000023322 -0.000263066 21 8 0.001186006 -0.003099136 -0.000138466 22 8 -0.000875038 0.001799840 -0.000678925 23 8 -0.002639267 0.004498343 -0.000772203 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396541 RMS 0.001730899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006773804 RMS 0.001010648 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 17 18 20 24 25 26 27 33 34 35 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09136 0.00123 0.00158 0.00729 0.00877 Eigenvalues --- 0.00982 0.01171 0.01460 0.01710 0.02056 Eigenvalues --- 0.02302 0.02668 0.02760 0.02800 0.03104 Eigenvalues --- 0.03346 0.03443 0.03549 0.03713 0.03767 Eigenvalues --- 0.03998 0.04217 0.04316 0.04405 0.05076 Eigenvalues --- 0.05976 0.06332 0.06589 0.06959 0.07320 Eigenvalues --- 0.07950 0.09685 0.09830 0.10181 0.10694 Eigenvalues --- 0.11710 0.13594 0.15301 0.16306 0.21660 Eigenvalues --- 0.27978 0.29476 0.32274 0.33442 0.34264 Eigenvalues --- 0.36416 0.37497 0.39233 0.39679 0.39887 Eigenvalues --- 0.40144 0.40299 0.40480 0.40642 0.40824 Eigenvalues --- 0.43969 0.45040 0.45926 0.48429 0.50092 Eigenvalues --- 0.68941 0.96901 0.97401 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.61045 -0.60715 0.15109 0.13312 -0.11721 D73 D6 D64 D33 R7 1 -0.11545 0.10532 0.10420 -0.10263 0.10204 RFO step: Lambda0=2.063463579D-06 Lambda=-8.83932688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03999768 RMS(Int)= 0.00064822 Iteration 2 RMS(Cart)= 0.00096754 RMS(Int)= 0.00019748 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 0.00075 0.00000 0.00267 0.00273 2.63295 R2 2.64140 -0.00162 0.00000 -0.00156 -0.00149 2.63991 R3 2.08001 -0.00004 0.00000 -0.00021 -0.00021 2.07980 R4 4.12710 -0.00105 0.00000 -0.03710 -0.03711 4.08999 R5 2.08285 -0.00025 0.00000 0.00019 0.00019 2.08304 R6 2.81664 -0.00083 0.00000 -0.00004 0.00007 2.81671 R7 2.64647 -0.00677 0.00000 -0.01296 -0.01295 2.63352 R8 4.03870 -0.00033 0.00000 0.04207 0.04195 4.08066 R9 2.08354 -0.00021 0.00000 -0.00029 -0.00029 2.08325 R10 2.82850 -0.00372 0.00000 -0.01058 -0.01058 2.81793 R11 2.07970 -0.00024 0.00000 0.00016 0.00016 2.07986 R12 2.06375 0.00006 0.00000 0.00136 0.00136 2.06511 R13 2.66649 -0.00022 0.00000 -0.00369 -0.00398 2.66252 R14 2.81005 -0.00043 0.00000 0.00322 0.00322 2.81327 R15 2.06644 -0.00008 0.00000 -0.00081 -0.00081 2.06563 R16 2.82051 -0.00018 0.00000 -0.00541 -0.00546 2.81506 R17 2.12235 -0.00034 0.00000 -0.00094 -0.00094 2.12140 R18 2.12677 -0.00012 0.00000 0.00079 0.00079 2.12757 R19 2.86903 0.00210 0.00000 0.00881 0.00894 2.87797 R20 2.12181 0.00021 0.00000 -0.00102 -0.00102 2.12079 R21 2.12803 0.00038 0.00000 0.00011 0.00011 2.12814 R22 2.30555 0.00306 0.00000 0.00118 0.00118 2.30673 R23 2.65268 0.00489 0.00000 0.00963 0.00971 2.66239 R24 2.30444 0.00205 0.00000 0.00213 0.00213 2.30657 R25 2.66484 -0.00110 0.00000 -0.00208 -0.00203 2.66281 A1 2.06402 -0.00003 0.00000 -0.00101 -0.00105 2.06297 A2 2.10527 0.00041 0.00000 0.00211 0.00212 2.10739 A3 2.10234 -0.00040 0.00000 -0.00194 -0.00193 2.10041 A4 1.69437 -0.00116 0.00000 -0.00155 -0.00170 1.69267 A5 2.09704 0.00063 0.00000 -0.00253 -0.00260 2.09444 A6 2.08812 -0.00037 0.00000 0.00066 0.00058 2.08870 A7 1.72282 -0.00057 0.00000 -0.01322 -0.01298 1.70985 A8 1.62899 0.00207 0.00000 0.02648 0.02623 1.65522 A9 2.03393 -0.00037 0.00000 -0.00234 -0.00223 2.03171 A10 1.68575 -0.00035 0.00000 0.00071 0.00058 1.68633 A11 2.09382 -0.00013 0.00000 -0.00063 -0.00064 2.09318 A12 2.10220 -0.00008 0.00000 -0.00627 -0.00635 2.09585 A13 1.72184 -0.00012 0.00000 -0.00786 -0.00754 1.71429 A14 1.65745 0.00084 0.00000 -0.00317 -0.00341 1.65404 A15 2.01613 0.00007 0.00000 0.01092 0.01099 2.02712 A16 2.06267 0.00097 0.00000 0.00132 0.00122 2.06389 A17 2.10129 -0.00024 0.00000 -0.00119 -0.00117 2.10012 A18 2.10528 -0.00070 0.00000 0.00117 0.00121 2.10648 A19 1.54497 0.00022 0.00000 0.00359 0.00389 1.54886 A20 1.88487 -0.00047 0.00000 -0.00310 -0.00391 1.88096 A21 1.71272 0.00021 0.00000 0.02021 0.02067 1.73338 A22 2.20331 0.00022 0.00000 -0.00166 -0.00164 2.20167 A23 2.10785 -0.00002 0.00000 -0.00219 -0.00238 2.10547 A24 1.87342 -0.00018 0.00000 -0.00522 -0.00523 1.86819 A25 1.86788 0.00009 0.00000 0.00692 0.00614 1.87402 A26 1.55670 0.00036 0.00000 -0.01159 -0.01128 1.54542 A27 1.78327 -0.00092 0.00000 -0.02554 -0.02513 1.75814 A28 2.19633 -0.00035 0.00000 0.00515 0.00515 2.20148 A29 1.85664 0.00156 0.00000 0.00987 0.00988 1.86652 A30 2.10132 -0.00111 0.00000 0.00029 -0.00017 2.10115 A31 1.91376 -0.00019 0.00000 0.00552 0.00563 1.91938 A32 1.88338 -0.00114 0.00000 -0.00587 -0.00582 1.87756 A33 1.97442 0.00200 0.00000 0.00801 0.00779 1.98220 A34 1.85876 0.00030 0.00000 -0.00060 -0.00064 1.85812 A35 1.92278 -0.00099 0.00000 -0.00467 -0.00480 1.91798 A36 1.90674 -0.00008 0.00000 -0.00296 -0.00273 1.90400 A37 1.99281 -0.00302 0.00000 -0.01103 -0.01116 1.98165 A38 1.91537 0.00120 0.00000 0.00724 0.00727 1.92263 A39 1.87685 0.00045 0.00000 -0.00256 -0.00250 1.87435 A40 1.91639 0.00093 0.00000 0.00218 0.00212 1.91851 A41 1.89952 0.00121 0.00000 0.00378 0.00390 1.90342 A42 1.85762 -0.00063 0.00000 0.00103 0.00101 1.85862 A43 2.35627 -0.00098 0.00000 -0.00408 -0.00404 2.35223 A44 1.90410 -0.00099 0.00000 -0.00128 -0.00139 1.90272 A45 2.02281 0.00197 0.00000 0.00535 0.00540 2.02821 A46 2.35270 -0.00029 0.00000 -0.00117 -0.00109 2.35161 A47 1.90652 -0.00054 0.00000 -0.00349 -0.00366 1.90286 A48 2.02394 0.00083 0.00000 0.00465 0.00474 2.02867 A49 1.88367 0.00016 0.00000 0.00080 0.00074 1.88440 D1 -1.13272 -0.00073 0.00000 -0.01394 -0.01366 -1.14638 D2 -2.95478 0.00051 0.00000 0.00346 0.00351 -2.95128 D3 0.57663 0.00093 0.00000 0.01622 0.01615 0.59278 D4 1.84684 -0.00086 0.00000 -0.01995 -0.01974 1.82710 D5 0.02477 0.00038 0.00000 -0.00254 -0.00257 0.02220 D6 -2.72700 0.00079 0.00000 0.01022 0.01008 -2.71693 D7 0.02362 0.00000 0.00000 -0.01676 -0.01677 0.00685 D8 2.98765 0.00008 0.00000 -0.00848 -0.00854 2.97911 D9 -2.95622 0.00006 0.00000 -0.01116 -0.01111 -2.96733 D10 0.00782 0.00014 0.00000 -0.00287 -0.00289 0.00493 D11 -3.12978 -0.00025 0.00000 0.05348 0.05344 -3.07634 D12 0.92226 -0.00047 0.00000 0.05454 0.05454 0.97680 D13 -1.01997 -0.00022 0.00000 0.05292 0.05298 -0.96698 D14 -0.99910 -0.00004 0.00000 0.04724 0.04724 -0.95186 D15 3.05294 -0.00025 0.00000 0.04830 0.04834 3.10128 D16 1.11071 -0.00001 0.00000 0.04668 0.04679 1.15750 D17 1.05157 -0.00008 0.00000 0.04830 0.04824 1.09981 D18 -1.17958 -0.00030 0.00000 0.04937 0.04934 -1.13024 D19 -3.12181 -0.00005 0.00000 0.04774 0.04779 -3.07402 D20 -0.60434 0.00007 0.00000 0.01407 0.01394 -0.59040 D21 -2.76429 0.00012 0.00000 0.01361 0.01369 -2.75060 D22 1.50513 0.00001 0.00000 0.01002 0.01008 1.51522 D23 1.14257 -0.00012 0.00000 0.02795 0.02761 1.17018 D24 -1.01738 -0.00007 0.00000 0.02750 0.02735 -0.99003 D25 -3.03114 -0.00018 0.00000 0.02391 0.02375 -3.00739 D26 2.91335 0.00025 0.00000 0.02645 0.02626 2.93961 D27 0.75340 0.00030 0.00000 0.02600 0.02600 0.77940 D28 -1.26036 0.00019 0.00000 0.02241 0.02240 -1.23796 D29 1.16189 0.00036 0.00000 -0.00998 -0.01027 1.15162 D30 -1.80173 0.00022 0.00000 -0.01803 -0.01827 -1.82000 D31 2.97651 -0.00003 0.00000 -0.01900 -0.01900 2.95750 D32 0.01289 -0.00017 0.00000 -0.02705 -0.02701 -0.01412 D33 -0.57865 -0.00040 0.00000 -0.00531 -0.00524 -0.58389 D34 2.74092 -0.00053 0.00000 -0.01337 -0.01324 2.72768 D35 -1.08283 -0.00029 0.00000 0.05294 0.05300 -1.02983 D36 2.97589 -0.00007 0.00000 0.05028 0.05043 3.02631 D37 0.86451 0.00109 0.00000 0.05569 0.05559 0.92009 D38 3.07545 -0.00004 0.00000 0.05521 0.05524 3.13068 D39 0.85098 0.00018 0.00000 0.05256 0.05266 0.90364 D40 -1.26040 0.00134 0.00000 0.05797 0.05782 -1.20257 D41 1.03723 -0.00027 0.00000 0.04606 0.04598 1.08321 D42 -1.18723 -0.00005 0.00000 0.04340 0.04340 -1.14383 D43 2.98457 0.00111 0.00000 0.04881 0.04857 3.03314 D44 2.65670 0.00052 0.00000 0.03582 0.03575 2.69245 D45 -1.60863 0.00015 0.00000 0.03479 0.03474 -1.57388 D46 0.50287 0.00053 0.00000 0.03208 0.03217 0.53504 D47 0.90023 0.00044 0.00000 0.03817 0.03839 0.93862 D48 2.91808 0.00006 0.00000 0.03715 0.03738 2.95547 D49 -1.25360 0.00045 0.00000 0.03443 0.03481 -1.21879 D50 -0.88094 0.00013 0.00000 0.04652 0.04657 -0.83437 D51 1.13692 -0.00024 0.00000 0.04550 0.04556 1.18248 D52 -3.03477 0.00014 0.00000 0.04278 0.04299 -2.99178 D53 0.09287 -0.00061 0.00000 -0.06238 -0.06242 0.03044 D54 1.86803 -0.00022 0.00000 -0.06972 -0.06999 1.79804 D55 -1.80349 -0.00028 0.00000 -0.04069 -0.04086 -1.84435 D56 -1.68381 -0.00063 0.00000 -0.06382 -0.06362 -1.74743 D57 0.09135 -0.00024 0.00000 -0.07116 -0.07118 0.02017 D58 2.70302 -0.00029 0.00000 -0.04212 -0.04205 2.66097 D59 1.92380 -0.00065 0.00000 -0.04303 -0.04292 1.88089 D60 -2.58422 -0.00026 0.00000 -0.05037 -0.05048 -2.63470 D61 0.02745 -0.00031 0.00000 -0.02134 -0.02135 0.00610 D62 -1.21731 -0.00034 0.00000 0.00858 0.00806 -1.20926 D63 1.92863 -0.00022 0.00000 0.01422 0.01353 1.94216 D64 0.40823 0.00004 0.00000 0.02462 0.02468 0.43291 D65 -2.72901 0.00016 0.00000 0.03026 0.03016 -2.69885 D66 3.11441 0.00014 0.00000 0.00544 0.00565 3.12006 D67 -0.02283 0.00026 0.00000 0.01108 0.01113 -0.01170 D68 1.17109 -0.00014 0.00000 0.02626 0.02687 1.19797 D69 -1.97948 0.00003 0.00000 0.02444 0.02517 -1.95431 D70 3.12686 0.00014 0.00000 0.02702 0.02679 -3.12953 D71 -0.02371 0.00031 0.00000 0.02519 0.02509 0.00138 D72 -0.50976 0.00030 0.00000 0.05569 0.05561 -0.45415 D73 2.62286 0.00047 0.00000 0.05387 0.05391 2.67677 D74 0.07021 0.00010 0.00000 -0.03357 -0.03353 0.03668 D75 2.22961 0.00020 0.00000 -0.03040 -0.03048 2.19913 D76 -2.02663 0.00064 0.00000 -0.02579 -0.02584 -2.05247 D77 -2.07864 -0.00034 0.00000 -0.04300 -0.04286 -2.12149 D78 0.08076 -0.00025 0.00000 -0.03983 -0.03981 0.04095 D79 2.10771 0.00020 0.00000 -0.03523 -0.03517 2.07254 D80 2.16843 -0.00009 0.00000 -0.03785 -0.03776 2.13067 D81 -1.95536 0.00000 0.00000 -0.03468 -0.03471 -1.99007 D82 0.07159 0.00045 0.00000 -0.03008 -0.03007 0.04152 D83 0.00773 -0.00004 0.00000 0.00502 0.00481 0.01254 D84 -3.13044 0.00006 0.00000 0.00948 0.00917 -3.12127 D85 0.00951 -0.00018 0.00000 -0.01854 -0.01825 -0.00873 D86 -3.13916 -0.00005 0.00000 -0.02000 -0.01962 3.12440 Item Value Threshold Converged? Maximum Force 0.006774 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.185598 0.001800 NO RMS Displacement 0.039953 0.001200 NO Predicted change in Energy=-4.954079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043214 0.161834 -0.142509 2 6 0 0.254797 -0.086930 0.298577 3 6 0 -0.591340 2.490556 0.188564 4 6 0 -1.479854 1.487785 -0.194985 5 1 0 -1.649700 -0.641312 -0.587950 6 1 0 -2.436215 1.739253 -0.678196 7 6 0 1.280640 0.876210 -1.345910 8 1 0 2.229617 0.548444 -0.914353 9 6 0 0.817410 2.204601 -1.422838 10 1 0 1.350518 3.094182 -1.077472 11 1 0 -0.838482 3.547542 -0.003807 12 1 0 0.692705 -1.092019 0.184167 13 6 0 0.403277 2.234550 1.269684 14 1 0 1.293306 2.906070 1.138766 15 1 0 -0.074493 2.524924 2.246915 16 6 0 0.856663 0.782801 1.348832 17 1 0 1.976600 0.728763 1.300684 18 1 0 0.558822 0.358538 2.348599 19 6 0 0.666757 0.133725 -2.480874 20 6 0 -0.090269 2.280280 -2.601605 21 8 0 0.734214 -1.012501 -2.895181 22 8 0 -0.742653 3.167486 -3.127998 23 8 0 -0.161039 1.010844 -3.209129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393296 0.000000 3 C 2.395151 2.715048 0.000000 4 C 1.396980 2.394231 1.393598 0.000000 5 H 1.100585 2.172643 3.395836 2.171710 0.000000 6 H 2.171558 3.395670 2.172393 1.100617 2.508753 7 C 2.712712 2.164331 2.909473 3.052700 3.385893 8 H 3.384764 2.403084 3.598058 3.893587 4.070769 9 C 3.045335 2.920773 2.159390 2.701642 3.857835 10 H 3.899074 3.635050 2.395418 3.371988 4.816105 11 H 3.394727 3.807371 1.102408 2.165757 4.306483 12 H 2.166167 1.102296 3.805737 3.393988 2.507222 13 C 2.895303 2.520787 1.491182 2.499819 3.992006 14 H 3.825157 3.277570 2.151146 3.388338 4.922068 15 H 3.497423 3.275093 2.122527 3.002261 4.532416 16 C 2.493839 1.490541 2.521778 2.887850 3.472907 17 H 3.394627 2.152715 3.306818 3.841902 4.312088 18 H 2.968305 2.119780 3.245633 3.449814 3.807965 19 C 2.897023 2.818465 3.776686 3.415656 3.090278 20 C 3.382761 3.759496 2.842592 2.889778 3.875866 21 O 3.480735 3.359555 4.851597 4.294716 3.338284 22 O 4.247049 4.829860 3.388320 3.459397 4.667068 23 O 3.302000 3.698922 3.730820 3.324426 3.437485 6 7 8 9 10 6 H 0.000000 7 C 3.873719 0.000000 8 H 4.821180 1.092807 0.000000 9 C 3.370032 1.408944 2.235115 0.000000 10 H 4.041609 2.235250 2.698186 1.093086 0.000000 11 H 2.505485 3.664414 4.385990 2.561078 2.479922 12 H 4.306961 2.561392 2.501992 3.669567 4.421395 13 C 3.478832 3.075091 3.308850 2.724349 2.673083 14 H 4.309540 3.208443 3.263491 2.698213 2.224943 15 H 3.840740 4.178880 4.382809 3.790143 3.661456 16 C 3.983301 2.729490 2.657430 3.115318 3.387230 17 H 4.940647 2.740540 2.236721 3.307475 3.412156 18 H 4.476395 3.799790 3.670760 4.206965 4.455165 19 C 3.931387 1.488718 2.251335 2.330378 3.346845 20 C 3.081505 2.329716 3.350813 1.489665 2.249731 21 O 4.747504 2.503209 2.931972 3.538992 4.533073 22 O 3.302958 3.538291 4.538060 2.503701 2.931109 23 O 3.480319 2.359693 3.345899 2.360774 3.342015 11 12 13 14 15 11 H 0.000000 12 H 4.889314 0.000000 13 C 2.210812 3.511150 0.000000 14 H 2.502295 4.154117 1.122599 0.000000 15 H 2.587504 4.233887 1.125861 1.801149 0.000000 16 C 3.513821 2.213205 1.522957 2.177855 2.169930 17 H 4.191885 2.492036 2.178004 2.287744 2.885920 18 H 4.201907 2.608985 2.169718 2.914289 2.259349 19 C 4.478364 2.933525 4.306921 4.602201 5.349698 20 C 2.985687 4.443645 3.902891 4.036864 4.854714 21 O 5.623825 3.080654 5.291405 5.651594 6.293532 22 O 3.148682 5.583375 4.639303 4.734844 5.454266 23 O 4.143411 4.082324 4.677143 4.960967 5.662892 16 17 18 19 20 16 C 0.000000 17 H 1.122274 0.000000 18 H 1.126163 1.801468 0.000000 19 C 3.888960 4.045978 4.835907 0.000000 20 C 4.329559 4.680493 5.349667 2.279334 0.000000 21 O 4.609745 4.709650 5.422890 1.220671 3.407106 22 O 5.318509 5.740639 6.291037 3.407185 1.220585 23 O 4.675759 4.998748 5.641989 1.408878 1.409100 21 22 23 21 O 0.000000 22 O 4.439328 0.000000 23 O 2.234719 2.235165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839179 -0.666491 1.449221 2 6 0 1.291478 -1.350854 0.323013 3 6 0 1.314551 1.363586 0.270427 4 6 0 0.855132 0.730164 1.423607 5 1 0 0.335385 -1.201860 2.268281 6 1 0 0.367934 1.306307 2.224890 7 6 0 -0.272768 -0.702248 -1.024865 8 1 0 0.158278 -1.345384 -1.796100 9 6 0 -0.281622 0.706666 -1.027129 10 1 0 0.125823 1.352574 -1.809196 11 1 0 1.179080 2.450876 0.148966 12 1 0 1.127680 -2.437400 0.235580 13 6 0 2.399035 0.741676 -0.542436 14 1 0 2.325700 1.087163 -1.608029 15 1 0 3.381548 1.125986 -0.149325 16 6 0 2.402716 -0.780383 -0.490266 17 1 0 2.374419 -1.198773 -1.531250 18 1 0 3.369762 -1.130247 -0.031289 19 6 0 -1.461385 -1.144709 -0.245316 20 6 0 -1.472296 1.134594 -0.240824 21 8 0 -1.940309 -2.227516 0.051665 22 8 0 -1.959333 2.211757 0.063057 23 8 0 -2.154074 -0.009396 0.219640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574347 0.8581465 0.6510390 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 468.6151982923 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) = -0.514750958741E-01 A.U. after 15 cycles Convg = 0.3894D-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 0.000030184 -0.000023726 -0.000074679 2 6 0.000076749 0.000359160 -0.000032094 3 6 0.000097666 -0.000333492 0.000005453 4 6 0.000228358 0.000192086 0.000148270 5 1 -0.000010079 0.000000952 -0.000037323 6 1 -0.000020649 0.000023742 0.000008861 7 6 -0.000340006 -0.000131456 0.000163664 8 1 0.000038690 0.000039297 -0.000126067 9 6 0.000047262 -0.000218379 0.000194155 10 1 -0.000000552 -0.000020139 0.000038367 11 1 0.000028040 -0.000031411 -0.000092661 12 1 0.000035525 0.000041916 0.000075774 13 6 -0.000256509 -0.000010996 -0.000352024 14 1 -0.000055124 0.000076354 0.000136946 15 1 -0.000076134 -0.000016314 -0.000013482 16 6 0.000080497 0.000004254 -0.000045833 17 1 0.000011719 -0.000034603 -0.000030034 18 1 0.000086444 -0.000055472 0.000027913 19 6 0.000032556 -0.000090445 0.000016049 20 6 -0.000015988 -0.000026767 -0.000077508 21 8 -0.000023075 0.000047049 0.000068387 22 8 0.000076917 -0.000163615 0.000027866 23 8 -0.000072494 0.000372004 -0.000030000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372004 RMS 0.000126968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352076 RMS 0.000067575 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 20 21 24 25 26 27 31 34 35 36 37 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 --- -0.09118 0.00104 0.00379 0.00774 0.00820 Eigenvalues --- 0.00966 0.01180 0.01461 0.01707 0.02056 Eigenvalues --- 0.02299 0.02664 0.02774 0.02786 0.03102 Eigenvalues --- 0.03347 0.03437 0.03542 0.03715 0.03762 Eigenvalues --- 0.03960 0.04200 0.04332 0.04403 0.05060 Eigenvalues --- 0.06021 0.06320 0.06590 0.06955 0.07321 Eigenvalues --- 0.07956 0.09688 0.09845 0.10171 0.10703 Eigenvalues --- 0.11710 0.13573 0.15295 0.16263 0.21651 Eigenvalues --- 0.27984 0.29462 0.32277 0.33453 0.34294 Eigenvalues --- 0.36427 0.37511 0.39227 0.39683 0.39887 Eigenvalues --- 0.40144 0.40303 0.40486 0.40641 0.40827 Eigenvalues --- 0.44005 0.45044 0.45933 0.48424 0.50033 Eigenvalues --- 0.68878 0.96915 0.97449 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.61100 0.60656 -0.15116 -0.13241 0.11695 D73 D6 D64 R7 D33 1 0.11432 -0.10629 -0.10396 -0.10308 0.10226 RFO step: Lambda0=5.313742016D-07 Lambda=-6.98121320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02431897 RMS(Int)= 0.00025572 Iteration 2 RMS(Cart)= 0.00035765 RMS(Int)= 0.00006851 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00003 0.00000 -0.00057 -0.00055 2.63240 R2 2.63991 -0.00007 0.00000 0.00051 0.00056 2.64047 R3 2.07980 0.00002 0.00000 0.00010 0.00010 2.07990 R4 4.08999 -0.00025 0.00000 -0.00907 -0.00909 4.08090 R5 2.08304 -0.00003 0.00000 0.00018 0.00018 2.08322 R6 2.81671 -0.00012 0.00000 0.00014 0.00014 2.81685 R7 2.63352 -0.00035 0.00000 -0.00016 -0.00014 2.63338 R8 4.08066 -0.00017 0.00000 0.01045 0.01044 4.09109 R9 2.08325 -0.00002 0.00000 -0.00023 -0.00023 2.08302 R10 2.81793 -0.00031 0.00000 -0.00104 -0.00103 2.81690 R11 2.07986 0.00002 0.00000 0.00002 0.00002 2.07988 R12 2.06511 -0.00003 0.00000 0.00033 0.00033 2.06544 R13 2.66252 -0.00021 0.00000 -0.00066 -0.00075 2.66177 R14 2.81327 -0.00001 0.00000 0.00140 0.00139 2.81465 R15 2.06563 0.00000 0.00000 -0.00051 -0.00051 2.06513 R16 2.81506 -0.00002 0.00000 -0.00075 -0.00076 2.81430 R17 2.12140 -0.00001 0.00000 -0.00034 -0.00034 2.12107 R18 2.12757 0.00002 0.00000 0.00055 0.00055 2.12812 R19 2.87797 0.00001 0.00000 -0.00090 -0.00088 2.87709 R20 2.12079 0.00001 0.00000 0.00025 0.00025 2.12104 R21 2.12814 0.00002 0.00000 -0.00006 -0.00006 2.12808 R22 2.30673 -0.00007 0.00000 -0.00049 -0.00049 2.30624 R23 2.66239 0.00014 0.00000 -0.00100 -0.00097 2.66142 R24 2.30657 -0.00017 0.00000 -0.00044 -0.00044 2.30614 R25 2.66281 -0.00026 0.00000 -0.00026 -0.00023 2.66259 A1 2.06297 -0.00004 0.00000 0.00030 0.00022 2.06319 A2 2.10739 0.00003 0.00000 -0.00055 -0.00051 2.10688 A3 2.10041 0.00001 0.00000 -0.00010 -0.00007 2.10034 A4 1.69267 -0.00007 0.00000 -0.00325 -0.00327 1.68939 A5 2.09444 0.00000 0.00000 -0.00030 -0.00028 2.09416 A6 2.08870 0.00004 0.00000 0.00513 0.00507 2.09377 A7 1.70985 -0.00002 0.00000 0.00009 0.00016 1.71001 A8 1.65522 0.00009 0.00000 0.00012 0.00004 1.65527 A9 2.03171 -0.00004 0.00000 -0.00360 -0.00354 2.02817 A10 1.68633 -0.00002 0.00000 0.00264 0.00262 1.68895 A11 2.09318 -0.00002 0.00000 0.00259 0.00260 2.09579 A12 2.09585 0.00005 0.00000 -0.00302 -0.00308 2.09277 A13 1.71429 0.00000 0.00000 -0.00475 -0.00468 1.70961 A14 1.65404 0.00003 0.00000 0.00016 0.00008 1.65412 A15 2.02712 -0.00003 0.00000 0.00111 0.00117 2.02829 A16 2.06389 0.00001 0.00000 -0.00098 -0.00104 2.06285 A17 2.10012 0.00002 0.00000 0.00020 0.00023 2.10034 A18 2.10648 -0.00002 0.00000 0.00089 0.00093 2.10741 A19 1.54886 0.00001 0.00000 -0.00189 -0.00179 1.54707 A20 1.88096 -0.00001 0.00000 -0.00321 -0.00348 1.87748 A21 1.73338 0.00004 0.00000 0.01372 0.01385 1.74724 A22 2.20167 -0.00003 0.00000 -0.00096 -0.00097 2.20070 A23 2.10547 0.00002 0.00000 -0.00183 -0.00186 2.10362 A24 1.86819 -0.00001 0.00000 -0.00088 -0.00085 1.86733 A25 1.87402 0.00002 0.00000 0.00374 0.00347 1.87750 A26 1.54542 0.00002 0.00000 -0.00068 -0.00059 1.54484 A27 1.75814 -0.00005 0.00000 -0.01449 -0.01435 1.74379 A28 2.20148 0.00000 0.00000 0.00193 0.00192 2.20340 A29 1.86652 0.00003 0.00000 0.00065 0.00066 1.86719 A30 2.10115 -0.00003 0.00000 0.00273 0.00268 2.10383 A31 1.91938 -0.00002 0.00000 0.00152 0.00161 1.92099 A32 1.87756 -0.00006 0.00000 -0.00216 -0.00209 1.87547 A33 1.98220 0.00008 0.00000 -0.00033 -0.00060 1.98160 A34 1.85812 -0.00001 0.00000 -0.00049 -0.00053 1.85760 A35 1.91798 -0.00002 0.00000 0.00154 0.00159 1.91957 A36 1.90400 0.00002 0.00000 -0.00020 -0.00010 1.90391 A37 1.98165 -0.00015 0.00000 0.00103 0.00075 1.98240 A38 1.92263 0.00004 0.00000 -0.00159 -0.00151 1.92113 A39 1.87435 0.00001 0.00000 0.00061 0.00069 1.87505 A40 1.91851 0.00008 0.00000 0.00070 0.00077 1.91928 A41 1.90342 0.00007 0.00000 -0.00001 0.00009 1.90351 A42 1.85862 -0.00005 0.00000 -0.00086 -0.00090 1.85773 A43 2.35223 -0.00001 0.00000 0.00005 0.00007 2.35230 A44 1.90272 -0.00003 0.00000 0.00030 0.00026 1.90298 A45 2.02821 0.00005 0.00000 -0.00035 -0.00033 2.02788 A46 2.35161 0.00004 0.00000 0.00095 0.00097 2.35257 A47 1.90286 0.00006 0.00000 0.00008 0.00004 1.90290 A48 2.02867 -0.00010 0.00000 -0.00104 -0.00102 2.02765 A49 1.88440 -0.00004 0.00000 -0.00009 -0.00009 1.88431 D1 -1.14638 -0.00006 0.00000 -0.00494 -0.00484 -1.15122 D2 -2.95128 0.00001 0.00000 -0.00294 -0.00292 -2.95419 D3 0.59278 0.00002 0.00000 -0.00561 -0.00564 0.58713 D4 1.82710 -0.00007 0.00000 -0.00728 -0.00720 1.81990 D5 0.02220 0.00000 0.00000 -0.00528 -0.00528 0.01692 D6 -2.71693 0.00001 0.00000 -0.00795 -0.00801 -2.72494 D7 0.00685 0.00000 0.00000 -0.00805 -0.00805 -0.00120 D8 2.97911 0.00000 0.00000 -0.00723 -0.00725 2.97186 D9 -2.96733 0.00000 0.00000 -0.00568 -0.00565 -2.97298 D10 0.00493 0.00000 0.00000 -0.00486 -0.00485 0.00008 D11 -3.07634 0.00005 0.00000 0.02955 0.02952 -3.04682 D12 0.97680 0.00008 0.00000 0.03202 0.03201 1.00881 D13 -0.96698 0.00008 0.00000 0.02835 0.02835 -0.93864 D14 -0.95186 0.00003 0.00000 0.02848 0.02848 -0.92337 D15 3.10128 0.00006 0.00000 0.03095 0.03097 3.13225 D16 1.15750 0.00006 0.00000 0.02728 0.02731 1.18481 D17 1.09981 0.00000 0.00000 0.02484 0.02490 1.12471 D18 -1.13024 0.00003 0.00000 0.02731 0.02739 -1.10285 D19 -3.07402 0.00003 0.00000 0.02364 0.02372 -3.05030 D20 -0.59040 0.00003 0.00000 0.03227 0.03228 -0.55812 D21 -2.75060 0.00001 0.00000 0.03182 0.03188 -2.71872 D22 1.51522 0.00004 0.00000 0.03333 0.03334 1.54856 D23 1.17018 0.00002 0.00000 0.02955 0.02947 1.19964 D24 -0.99003 -0.00001 0.00000 0.02910 0.02907 -0.96096 D25 -3.00739 0.00002 0.00000 0.03061 0.03053 -2.97686 D26 2.93961 0.00003 0.00000 0.02904 0.02901 2.96862 D27 0.77940 0.00001 0.00000 0.02859 0.02861 0.80802 D28 -1.23796 0.00004 0.00000 0.03010 0.03008 -1.20789 D29 1.15162 0.00001 0.00000 -0.00337 -0.00347 1.14815 D30 -1.82000 0.00001 0.00000 -0.00412 -0.00419 -1.82420 D31 2.95750 -0.00002 0.00000 -0.00669 -0.00670 2.95080 D32 -0.01412 -0.00002 0.00000 -0.00744 -0.00743 -0.02155 D33 -0.58389 -0.00002 0.00000 -0.00450 -0.00448 -0.58836 D34 2.72768 -0.00002 0.00000 -0.00526 -0.00520 2.72247 D35 -1.02983 0.00000 0.00000 0.03050 0.03051 -0.99932 D36 3.02631 -0.00001 0.00000 0.02791 0.02795 3.05426 D37 0.92009 0.00002 0.00000 0.02646 0.02646 0.94655 D38 3.13068 0.00003 0.00000 0.02826 0.02824 -3.12426 D39 0.90364 0.00002 0.00000 0.02567 0.02568 0.92933 D40 -1.20257 0.00005 0.00000 0.02422 0.02419 -1.17838 D41 1.08321 0.00005 0.00000 0.02789 0.02782 1.11103 D42 -1.14383 0.00005 0.00000 0.02531 0.02526 -1.11857 D43 3.03314 0.00007 0.00000 0.02386 0.02377 3.05690 D44 2.69245 0.00008 0.00000 0.03430 0.03425 2.72670 D45 -1.57388 0.00002 0.00000 0.03332 0.03331 -1.54057 D46 0.53504 0.00006 0.00000 0.03136 0.03136 0.56641 D47 0.93862 0.00008 0.00000 0.03170 0.03173 0.97035 D48 2.95547 0.00002 0.00000 0.03072 0.03079 2.98626 D49 -1.21879 0.00006 0.00000 0.02876 0.02885 -1.18995 D50 -0.83437 0.00007 0.00000 0.03678 0.03676 -0.79761 D51 1.18248 0.00002 0.00000 0.03580 0.03582 1.21830 D52 -2.99178 0.00005 0.00000 0.03384 0.03387 -2.95790 D53 0.03044 -0.00008 0.00000 -0.03561 -0.03560 -0.00515 D54 1.79804 -0.00004 0.00000 -0.03259 -0.03266 1.76538 D55 -1.84435 -0.00005 0.00000 -0.02110 -0.02114 -1.86548 D56 -1.74743 -0.00007 0.00000 -0.03002 -0.02994 -1.77737 D57 0.02017 -0.00002 0.00000 -0.02701 -0.02700 -0.00684 D58 2.66097 -0.00003 0.00000 -0.01551 -0.01548 2.64549 D59 1.88089 -0.00005 0.00000 -0.02182 -0.02177 1.85912 D60 -2.63470 0.00000 0.00000 -0.01881 -0.01884 -2.65354 D61 0.00610 -0.00001 0.00000 -0.00732 -0.00731 -0.00121 D62 -1.20926 0.00001 0.00000 0.00864 0.00850 -1.20076 D63 1.94216 0.00002 0.00000 0.00796 0.00778 1.94995 D64 0.43291 0.00005 0.00000 0.01434 0.01437 0.44728 D65 -2.69885 0.00005 0.00000 0.01366 0.01365 -2.68519 D66 3.12006 0.00001 0.00000 0.00696 0.00702 3.12709 D67 -0.01170 0.00002 0.00000 0.00628 0.00631 -0.00539 D68 1.19797 0.00000 0.00000 0.00923 0.00938 1.20734 D69 -1.95431 0.00000 0.00000 0.00765 0.00782 -1.94649 D70 -3.12953 0.00001 0.00000 0.00767 0.00761 -3.12192 D71 0.00138 0.00001 0.00000 0.00609 0.00606 0.00744 D72 -0.45415 0.00001 0.00000 0.01814 0.01812 -0.43602 D73 2.67677 0.00000 0.00000 0.01655 0.01657 2.69334 D74 0.03668 -0.00004 0.00000 -0.04227 -0.04226 -0.00558 D75 2.19913 -0.00003 0.00000 -0.04307 -0.04310 2.15603 D76 -2.05247 0.00000 0.00000 -0.04371 -0.04369 -2.09616 D77 -2.12149 -0.00006 0.00000 -0.04520 -0.04516 -2.16665 D78 0.04095 -0.00006 0.00000 -0.04599 -0.04599 -0.00504 D79 2.07254 -0.00003 0.00000 -0.04663 -0.04659 2.02595 D80 2.13067 -0.00004 0.00000 -0.04537 -0.04537 2.08530 D81 -1.99007 -0.00004 0.00000 -0.04616 -0.04621 -2.03628 D82 0.04152 -0.00001 0.00000 -0.04680 -0.04680 -0.00528 D83 0.01254 -0.00001 0.00000 -0.00244 -0.00249 0.01005 D84 -3.12127 -0.00001 0.00000 -0.00298 -0.00306 -3.12433 D85 -0.00873 0.00001 0.00000 -0.00214 -0.00208 -0.01081 D86 3.12440 0.00000 0.00000 -0.00338 -0.00330 3.12111 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.101741 0.001800 NO RMS Displacement 0.024314 0.001200 NO Predicted change in Energy=-3.659834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037159 0.154142 -0.135325 2 6 0 0.261692 -0.084368 0.308027 3 6 0 -0.597942 2.486876 0.180150 4 6 0 -1.479770 1.477784 -0.201990 5 1 0 -1.639140 -0.656155 -0.574007 6 1 0 -2.434008 1.720836 -0.693655 7 6 0 1.274764 0.855916 -1.351216 8 1 0 2.223950 0.510474 -0.933695 9 6 0 0.834311 2.192241 -1.416310 10 1 0 1.375929 3.069458 -1.053830 11 1 0 -0.842199 3.541649 -0.026810 12 1 0 0.702607 -1.089644 0.206642 13 6 0 0.383793 2.240881 1.274537 14 1 0 1.259085 2.935699 1.170032 15 1 0 -0.119741 2.506713 2.246136 16 6 0 0.869042 0.799434 1.343377 17 1 0 1.988486 0.767875 1.268244 18 1 0 0.604980 0.370154 2.350433 19 6 0 0.640622 0.132749 -2.488475 20 6 0 -0.070531 2.295079 -2.594697 21 8 0 0.680375 -1.012536 -2.908167 22 8 0 -0.702049 3.199027 -3.117506 23 8 0 -0.169029 1.031344 -3.209919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393004 0.000000 3 C 2.394595 2.714152 0.000000 4 C 1.397275 2.394394 1.393527 0.000000 5 H 1.100638 2.172115 3.395805 2.171979 0.000000 6 H 2.171970 3.395427 2.172899 1.100627 2.509227 7 C 2.704785 2.159522 2.917557 3.048753 3.373610 8 H 3.376270 2.397116 3.620759 3.897258 4.051402 9 C 3.049127 2.912762 2.164912 2.709241 3.865332 10 H 3.894318 3.611481 2.399641 3.378472 4.816748 11 H 3.394847 3.805087 1.102288 2.167192 4.307679 12 H 2.165810 1.102391 3.805737 3.394324 2.506213 13 C 2.891591 2.521078 1.490638 2.497062 3.987755 14 H 3.835852 3.295247 2.151711 3.392534 4.933842 15 H 3.470965 3.258137 2.120700 2.983571 4.501723 16 C 2.497311 1.490614 2.520437 2.892272 3.476503 17 H 3.391342 2.151779 3.290672 3.833322 4.310617 18 H 2.987017 2.120343 3.261543 3.476764 3.826451 19 C 2.890108 2.830398 3.767959 3.396055 3.079752 20 C 3.400954 3.768016 2.831029 2.894644 3.905573 21 O 3.464061 3.373529 4.839183 4.265128 3.309904 22 O 4.275164 4.841875 3.375282 3.473867 4.712744 23 O 3.313044 3.715680 3.714177 3.311342 3.457877 6 7 8 9 10 6 H 0.000000 7 C 3.864643 0.000000 8 H 4.818627 1.092981 0.000000 9 C 3.380290 1.408546 2.234358 0.000000 10 H 4.057601 2.235719 2.698513 1.092818 0.000000 11 H 2.508764 3.667253 4.405874 2.561698 2.489544 12 H 4.306703 2.557242 2.485001 3.663618 4.397759 13 C 3.476238 3.099441 3.355111 2.728734 2.663112 14 H 4.311399 3.268400 3.352365 2.724396 2.230943 15 H 3.823062 4.196512 4.425966 3.797712 3.666536 16 C 3.988561 2.725552 2.665395 3.091439 3.340141 17 H 4.931089 2.716380 2.229402 3.250811 3.326339 18 H 4.508465 3.792990 3.664184 4.190578 4.412438 19 C 3.898301 1.489451 2.250988 2.329927 3.350096 20 C 3.087027 2.329647 3.347893 1.489265 2.250818 21 O 4.698380 2.503699 2.932699 3.538351 4.537074 22 O 3.325625 3.538042 4.534183 2.503615 2.931474 23 O 3.455013 2.360104 3.343478 2.360382 3.345075 11 12 13 14 15 11 H 0.000000 12 H 4.887719 0.000000 13 C 2.211008 3.512042 0.000000 14 H 2.492990 4.176264 1.122421 0.000000 15 H 2.599869 4.215397 1.126151 1.800886 0.000000 16 C 3.510769 2.210992 1.522490 2.178488 2.169669 17 H 4.169384 2.496170 2.178262 2.289352 2.902490 18 H 4.219477 2.595453 2.169354 2.898831 2.258535 19 C 4.458604 2.960025 4.320930 4.650129 5.350738 20 C 2.956933 4.461120 3.896193 4.043694 4.845706 21 O 5.600094 3.115843 5.307325 5.705715 6.292228 22 O 3.112786 5.604973 4.624623 4.722115 5.439397 23 O 4.109376 4.114757 4.677492 4.984983 5.652227 16 17 18 19 20 16 C 0.000000 17 H 1.122407 0.000000 18 H 1.126131 1.800945 0.000000 19 C 3.896118 4.041418 4.844859 0.000000 20 C 4.316037 4.636185 5.349388 2.278748 0.000000 21 O 4.625415 4.724768 5.437866 1.220410 3.406236 22 O 5.303381 5.690719 6.293584 3.405951 1.220355 23 O 4.675882 4.977773 5.652766 1.408363 1.408981 21 22 23 21 O 0.000000 22 O 4.437588 0.000000 23 O 2.233828 2.234167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846590 -0.705173 1.433364 2 6 0 1.303437 -1.358020 0.290760 3 6 0 1.303354 1.356102 0.303498 4 6 0 0.845711 0.692086 1.439967 5 1 0 0.349798 -1.265284 2.240134 6 1 0 0.348289 1.243915 2.252024 7 6 0 -0.277632 -0.703791 -1.026715 8 1 0 0.139861 -1.347687 -1.804986 9 6 0 -0.276176 0.704754 -1.026041 10 1 0 0.147060 1.350810 -1.799175 11 1 0 1.151428 2.442944 0.199904 12 1 0 1.154615 -2.444736 0.180458 13 6 0 2.402810 0.764407 -0.510809 14 1 0 2.356721 1.155276 -1.561964 15 1 0 3.376913 1.127949 -0.078168 16 6 0 2.400085 -0.758044 -0.521226 17 1 0 2.347306 -1.134004 -1.577476 18 1 0 3.375246 -1.130492 -0.098717 19 6 0 -1.467456 -1.138170 -0.243070 20 6 0 -1.465956 1.140577 -0.243487 21 8 0 -1.950550 -2.217414 0.059009 22 8 0 -1.950019 2.220172 0.055553 23 8 0 -2.153911 0.001359 0.219251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580510 0.8580568 0.6511054 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 468.6422745555 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) = -0.515005311686E-01 A.U. after 14 cycles Convg = 0.8674D-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 -0.000121817 0.000125424 -0.000030685 2 6 0.000226840 -0.000082956 0.000043233 3 6 -0.000156166 -0.000437243 -0.000138227 4 6 0.000426654 0.000493924 0.000170873 5 1 -0.000037202 0.000011441 0.000031299 6 1 0.000046895 0.000009847 0.000001064 7 6 0.000117707 0.000231683 -0.000010214 8 1 0.000026557 -0.000056514 -0.000053539 9 6 -0.000391748 -0.000115645 -0.000108947 10 1 0.000104825 -0.000051776 -0.000083201 11 1 -0.000188304 -0.000059541 -0.000024477 12 1 -0.000071725 -0.000060994 0.000019212 13 6 -0.000193292 0.000220369 -0.000176029 14 1 0.000037415 -0.000032326 0.000017190 15 1 -0.000009865 0.000012806 -0.000014420 16 6 -0.000024464 -0.000309151 0.000187897 17 1 0.000025082 0.000008867 0.000010482 18 1 0.000029076 -0.000007007 0.000035256 19 6 0.000120494 0.000031250 0.000263221 20 6 0.000340625 -0.000094626 0.000174398 21 8 0.000135656 -0.000464598 -0.000070053 22 8 -0.000300461 0.000421648 -0.000082676 23 8 -0.000142780 0.000205117 -0.000161658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493924 RMS 0.000178817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000659947 RMS 0.000102142 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 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09104 0.00126 0.00391 0.00795 0.00889 Eigenvalues --- 0.00966 0.01188 0.01509 0.01731 0.02063 Eigenvalues --- 0.02293 0.02666 0.02743 0.02884 0.03093 Eigenvalues --- 0.03368 0.03437 0.03539 0.03722 0.03765 Eigenvalues --- 0.03926 0.04198 0.04324 0.04399 0.05043 Eigenvalues --- 0.05983 0.06291 0.06592 0.06915 0.07318 Eigenvalues --- 0.07939 0.09705 0.09874 0.10173 0.10704 Eigenvalues --- 0.11704 0.13552 0.15300 0.16207 0.21686 Eigenvalues --- 0.28094 0.29489 0.32355 0.33458 0.34357 Eigenvalues --- 0.36549 0.37580 0.39233 0.39710 0.39887 Eigenvalues --- 0.40144 0.40315 0.40504 0.40641 0.40830 Eigenvalues --- 0.44073 0.45046 0.46122 0.48405 0.49982 Eigenvalues --- 0.68808 0.96984 0.97641 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.60967 -0.60681 0.15128 0.13299 -0.11621 D73 D6 D64 R7 D33 1 -0.11593 0.10715 0.10545 0.10376 -0.10161 RFO step: Lambda0=1.712175761D-07 Lambda=-9.65121016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341382 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00014 0.00000 0.00024 0.00024 2.63264 R2 2.64047 0.00002 0.00000 -0.00011 -0.00011 2.64035 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 4.08090 0.00016 0.00000 0.00529 0.00529 4.08620 R5 2.08322 0.00003 0.00000 -0.00004 -0.00004 2.08318 R6 2.81685 -0.00003 0.00000 -0.00012 -0.00012 2.81673 R7 2.63338 -0.00066 0.00000 -0.00129 -0.00129 2.63209 R8 4.09109 -0.00001 0.00000 -0.00501 -0.00501 4.08608 R9 2.08302 -0.00001 0.00000 0.00018 0.00018 2.08320 R10 2.81690 -0.00008 0.00000 -0.00032 -0.00032 2.81658 R11 2.07988 -0.00004 0.00000 0.00001 0.00001 2.07990 R12 2.06544 0.00002 0.00000 -0.00005 -0.00005 2.06538 R13 2.66177 0.00005 0.00000 -0.00004 -0.00004 2.66172 R14 2.81465 -0.00002 0.00000 -0.00034 -0.00034 2.81431 R15 2.06513 -0.00002 0.00000 0.00024 0.00024 2.06537 R16 2.81430 -0.00011 0.00000 -0.00032 -0.00032 2.81398 R17 2.12107 0.00001 0.00000 0.00001 0.00001 2.12108 R18 2.12812 -0.00001 0.00000 -0.00008 -0.00008 2.12804 R19 2.87709 0.00021 0.00000 0.00102 0.00102 2.87811 R20 2.12104 0.00002 0.00000 0.00003 0.00003 2.12107 R21 2.12808 0.00003 0.00000 -0.00003 -0.00003 2.12805 R22 2.30624 0.00046 0.00000 0.00038 0.00038 2.30662 R23 2.66142 0.00042 0.00000 0.00137 0.00137 2.66279 R24 2.30614 0.00050 0.00000 0.00051 0.00051 2.30664 R25 2.66259 0.00014 0.00000 0.00008 0.00008 2.66266 A1 2.06319 -0.00001 0.00000 0.00006 0.00006 2.06325 A2 2.10688 0.00004 0.00000 0.00034 0.00034 2.10721 A3 2.10034 -0.00003 0.00000 -0.00028 -0.00028 2.10006 A4 1.68939 -0.00013 0.00000 -0.00117 -0.00117 1.68823 A5 2.09416 0.00006 0.00000 -0.00029 -0.00029 2.09387 A6 2.09377 -0.00008 0.00000 -0.00096 -0.00096 2.09281 A7 1.71001 0.00004 0.00000 0.00149 0.00149 1.71150 A8 1.65527 0.00013 0.00000 0.00022 0.00022 1.65549 A9 2.02817 0.00001 0.00000 0.00106 0.00106 2.02923 A10 1.68895 -0.00002 0.00000 -0.00024 -0.00024 1.68871 A11 2.09579 -0.00007 0.00000 -0.00207 -0.00207 2.09371 A12 2.09277 0.00001 0.00000 0.00030 0.00030 2.09307 A13 1.70961 -0.00001 0.00000 0.00121 0.00121 1.71082 A14 1.65412 0.00008 0.00000 0.00123 0.00123 1.65535 A15 2.02829 0.00004 0.00000 0.00096 0.00096 2.02925 A16 2.06285 0.00011 0.00000 0.00053 0.00053 2.06337 A17 2.10034 -0.00004 0.00000 -0.00025 -0.00025 2.10009 A18 2.10741 -0.00008 0.00000 -0.00030 -0.00030 2.10711 A19 1.54707 0.00003 0.00000 -0.00035 -0.00035 1.54672 A20 1.87748 -0.00003 0.00000 0.00039 0.00039 1.87787 A21 1.74724 -0.00002 0.00000 -0.00125 -0.00125 1.74598 A22 2.20070 0.00006 0.00000 0.00113 0.00113 2.20183 A23 2.10362 -0.00007 0.00000 -0.00073 -0.00073 2.10289 A24 1.86733 0.00002 0.00000 0.00013 0.00013 1.86746 A25 1.87750 0.00001 0.00000 -0.00019 -0.00019 1.87730 A26 1.54484 0.00007 0.00000 0.00215 0.00215 1.54699 A27 1.74379 -0.00009 0.00000 0.00204 0.00204 1.74584 A28 2.20340 -0.00008 0.00000 -0.00218 -0.00218 2.20121 A29 1.86719 0.00015 0.00000 0.00040 0.00040 1.86759 A30 2.10383 -0.00007 0.00000 -0.00021 -0.00022 2.10362 A31 1.92099 0.00002 0.00000 0.00050 0.00050 1.92149 A32 1.87547 -0.00006 0.00000 -0.00001 -0.00001 1.87546 A33 1.98160 0.00009 0.00000 0.00032 0.00032 1.98192 A34 1.85760 0.00002 0.00000 0.00007 0.00007 1.85766 A35 1.91957 -0.00006 0.00000 -0.00071 -0.00071 1.91886 A36 1.90391 -0.00001 0.00000 -0.00016 -0.00016 1.90375 A37 1.98240 -0.00015 0.00000 -0.00034 -0.00035 1.98205 A38 1.92113 0.00004 0.00000 0.00014 0.00014 1.92127 A39 1.87505 0.00007 0.00000 0.00050 0.00050 1.87555 A40 1.91928 0.00003 0.00000 -0.00038 -0.00038 1.91890 A41 1.90351 0.00005 0.00000 0.00015 0.00015 1.90366 A42 1.85773 -0.00003 0.00000 -0.00001 -0.00002 1.85771 A43 2.35230 -0.00012 0.00000 -0.00046 -0.00046 2.35184 A44 1.90298 -0.00010 0.00000 -0.00035 -0.00035 1.90263 A45 2.02788 0.00022 0.00000 0.00080 0.00080 2.02868 A46 2.35257 -0.00009 0.00000 -0.00059 -0.00060 2.35198 A47 1.90290 -0.00007 0.00000 -0.00017 -0.00017 1.90273 A48 2.02765 0.00016 0.00000 0.00078 0.00078 2.02844 A49 1.88431 0.00000 0.00000 0.00001 0.00001 1.88432 D1 -1.15122 -0.00001 0.00000 0.00143 0.00143 -1.14979 D2 -2.95419 0.00001 0.00000 0.00047 0.00047 -2.95372 D3 0.58713 0.00005 0.00000 0.00078 0.00078 0.58791 D4 1.81990 -0.00001 0.00000 0.00217 0.00217 1.82207 D5 0.01692 0.00001 0.00000 0.00121 0.00121 0.01814 D6 -2.72494 0.00005 0.00000 0.00152 0.00152 -2.72342 D7 -0.00120 0.00000 0.00000 0.00109 0.00109 -0.00011 D8 2.97186 0.00001 0.00000 0.00087 0.00087 2.97273 D9 -2.97298 -0.00001 0.00000 0.00028 0.00028 -2.97270 D10 0.00008 0.00000 0.00000 0.00007 0.00007 0.00015 D11 -3.04682 -0.00004 0.00000 -0.00308 -0.00308 -3.04990 D12 1.00881 -0.00011 0.00000 -0.00425 -0.00424 1.00457 D13 -0.93864 -0.00011 0.00000 -0.00399 -0.00399 -0.94263 D14 -0.92337 0.00000 0.00000 -0.00333 -0.00333 -0.92670 D15 3.13225 -0.00007 0.00000 -0.00449 -0.00449 3.12777 D16 1.18481 -0.00007 0.00000 -0.00424 -0.00424 1.18057 D17 1.12471 0.00004 0.00000 -0.00195 -0.00195 1.12276 D18 -1.10285 -0.00003 0.00000 -0.00311 -0.00311 -1.10596 D19 -3.05030 -0.00003 0.00000 -0.00286 -0.00285 -3.05315 D20 -0.55812 0.00001 0.00000 -0.00417 -0.00417 -0.56229 D21 -2.71872 0.00004 0.00000 -0.00352 -0.00352 -2.72224 D22 1.54856 0.00002 0.00000 -0.00385 -0.00385 1.54471 D23 1.19964 -0.00008 0.00000 -0.00559 -0.00559 1.19405 D24 -0.96096 -0.00005 0.00000 -0.00494 -0.00494 -0.96590 D25 -2.97686 -0.00007 0.00000 -0.00527 -0.00527 -2.98214 D26 2.96862 0.00003 0.00000 -0.00360 -0.00360 2.96502 D27 0.80802 0.00006 0.00000 -0.00295 -0.00295 0.80507 D28 -1.20789 0.00004 0.00000 -0.00328 -0.00328 -1.21116 D29 1.14815 0.00007 0.00000 0.00190 0.00190 1.15005 D30 -1.82420 0.00005 0.00000 0.00211 0.00211 -1.82209 D31 2.95080 0.00003 0.00000 0.00265 0.00264 2.95345 D32 -0.02155 0.00001 0.00000 0.00286 0.00285 -0.01869 D33 -0.58836 -0.00002 0.00000 0.00054 0.00054 -0.58783 D34 2.72247 -0.00003 0.00000 0.00074 0.00075 2.72322 D35 -0.99932 -0.00007 0.00000 -0.00417 -0.00417 -1.00349 D36 3.05426 -0.00001 0.00000 -0.00261 -0.00261 3.05165 D37 0.94655 0.00006 0.00000 -0.00295 -0.00295 0.94360 D38 -3.12426 0.00001 0.00000 -0.00224 -0.00224 -3.12650 D39 0.92933 0.00007 0.00000 -0.00068 -0.00068 0.92865 D40 -1.17838 0.00014 0.00000 -0.00102 -0.00103 -1.17941 D41 1.11103 -0.00004 0.00000 -0.00367 -0.00367 1.10736 D42 -1.11857 0.00002 0.00000 -0.00211 -0.00211 -1.12069 D43 3.05690 0.00008 0.00000 -0.00245 -0.00246 3.05445 D44 2.72670 0.00002 0.00000 -0.00448 -0.00448 2.72223 D45 -1.54057 0.00002 0.00000 -0.00414 -0.00414 -1.54471 D46 0.56641 0.00002 0.00000 -0.00415 -0.00415 0.56225 D47 0.97035 -0.00001 0.00000 -0.00500 -0.00499 0.96536 D48 2.98626 -0.00001 0.00000 -0.00466 -0.00466 2.98160 D49 -1.18995 -0.00001 0.00000 -0.00467 -0.00467 -1.19462 D50 -0.79761 -0.00005 0.00000 -0.00717 -0.00717 -0.80478 D51 1.21830 -0.00005 0.00000 -0.00684 -0.00684 1.21147 D52 -2.95790 -0.00005 0.00000 -0.00685 -0.00685 -2.96476 D53 -0.00515 -0.00001 0.00000 0.00445 0.00446 -0.00070 D54 1.76538 0.00004 0.00000 0.00612 0.00612 1.77150 D55 -1.86548 0.00002 0.00000 0.00206 0.00206 -1.86342 D56 -1.77737 -0.00005 0.00000 0.00407 0.00407 -1.77329 D57 -0.00684 0.00000 0.00000 0.00574 0.00574 -0.00110 D58 2.64549 -0.00002 0.00000 0.00168 0.00168 2.64717 D59 1.85912 -0.00004 0.00000 0.00326 0.00326 1.86238 D60 -2.65354 0.00002 0.00000 0.00493 0.00492 -2.64862 D61 -0.00121 -0.00001 0.00000 0.00087 0.00087 -0.00035 D62 -1.20076 -0.00003 0.00000 -0.00144 -0.00144 -1.20220 D63 1.94995 -0.00002 0.00000 -0.00015 -0.00016 1.94979 D64 0.44728 -0.00003 0.00000 -0.00277 -0.00277 0.44451 D65 -2.68519 -0.00002 0.00000 -0.00149 -0.00149 -2.68669 D66 3.12709 0.00000 0.00000 -0.00140 -0.00140 3.12569 D67 -0.00539 0.00001 0.00000 -0.00012 -0.00012 -0.00551 D68 1.20734 -0.00005 0.00000 -0.00390 -0.00389 1.20345 D69 -1.94649 -0.00002 0.00000 -0.00208 -0.00207 -1.94856 D70 -3.12192 -0.00003 0.00000 -0.00316 -0.00316 -3.12508 D71 0.00744 0.00000 0.00000 -0.00134 -0.00134 0.00610 D72 -0.43602 -0.00006 0.00000 -0.00762 -0.00762 -0.44365 D73 2.69334 -0.00003 0.00000 -0.00580 -0.00581 2.68753 D74 -0.00558 0.00004 0.00000 0.00565 0.00565 0.00007 D75 2.15603 0.00002 0.00000 0.00528 0.00529 2.16131 D76 -2.09616 0.00002 0.00000 0.00514 0.00514 -2.09103 D77 -2.16665 0.00000 0.00000 0.00531 0.00531 -2.16134 D78 -0.00504 -0.00003 0.00000 0.00495 0.00495 -0.00009 D79 2.02595 -0.00002 0.00000 0.00480 0.00480 2.03075 D80 2.08530 0.00002 0.00000 0.00573 0.00573 2.09103 D81 -2.03628 0.00000 0.00000 0.00537 0.00537 -2.03091 D82 -0.00528 0.00000 0.00000 0.00522 0.00522 -0.00006 D83 0.01005 -0.00001 0.00000 -0.00072 -0.00072 0.00933 D84 -3.12433 0.00000 0.00000 0.00030 0.00030 -3.12403 D85 -0.01081 0.00001 0.00000 0.00127 0.00127 -0.00955 D86 3.12111 0.00003 0.00000 0.00269 0.00270 3.12380 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.015488 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-4.746146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037465 0.154884 -0.135679 2 6 0 0.260924 -0.085649 0.308337 3 6 0 -0.596046 2.486885 0.180159 4 6 0 -1.478382 1.479063 -0.201662 5 1 0 -1.640747 -0.654232 -0.574737 6 1 0 -2.432458 1.723285 -0.693080 7 6 0 1.275300 0.859015 -1.351270 8 1 0 2.224501 0.515159 -0.932551 9 6 0 0.831285 2.194083 -1.417450 10 1 0 1.374031 3.072114 -1.058259 11 1 0 -0.842692 3.541504 -0.025249 12 1 0 0.700484 -1.091395 0.205942 13 6 0 0.386416 2.240109 1.273490 14 1 0 1.264359 2.931161 1.166229 15 1 0 -0.114668 2.509999 2.245187 16 6 0 0.867188 0.796742 1.345436 17 1 0 1.986816 0.762125 1.274248 18 1 0 0.598483 0.369145 2.351960 19 6 0 0.644042 0.133392 -2.488332 20 6 0 -0.073990 2.294059 -2.595537 21 8 0 0.688572 -1.012098 -2.907571 22 8 0 -0.709870 3.196257 -3.116704 23 8 0 -0.168016 1.030021 -3.210930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393134 0.000000 3 C 2.394333 2.714545 0.000000 4 C 1.397215 2.394495 1.392842 0.000000 5 H 1.100632 2.172432 3.395274 2.171750 0.000000 6 H 2.171769 3.395495 2.172105 1.100635 2.508665 7 C 2.705984 2.162323 2.914991 3.047758 3.375833 8 H 3.377163 2.399251 3.616810 3.895466 4.054091 9 C 3.048523 2.915618 2.162259 2.706281 3.864454 10 H 3.895728 3.616359 2.399454 3.377548 4.817503 11 H 3.394012 3.805980 1.102383 2.165383 4.306162 12 H 2.165730 1.102372 3.806014 3.394238 2.506379 13 C 2.891601 2.521193 1.490471 2.496545 3.987799 14 H 3.834197 3.293023 2.151935 3.391511 4.932104 15 H 3.473708 3.260345 2.120519 2.984898 4.504803 16 C 2.496675 1.490552 2.521013 2.891500 3.475936 17 H 3.391595 2.151838 3.292872 3.834047 4.310920 18 H 2.985060 2.120655 3.260129 3.473654 3.824527 19 C 2.891869 2.831274 3.767969 3.397701 3.082606 20 C 3.399302 3.769305 2.830939 2.892607 3.902663 21 O 3.467627 3.373907 4.840165 4.268901 3.316007 22 O 4.271273 4.841926 3.374236 3.469414 4.706846 23 O 3.313454 3.716711 3.715527 3.312762 3.457623 6 7 8 9 10 6 H 0.000000 7 C 3.863632 0.000000 8 H 4.817072 1.092952 0.000000 9 C 3.376149 1.408523 2.234942 0.000000 10 H 4.054881 2.234594 2.697613 1.092946 0.000000 11 H 2.505848 3.666057 4.403366 2.560462 2.490241 12 H 4.306506 2.561137 2.489942 3.666998 4.403030 13 C 3.475710 3.096272 3.349720 2.727854 2.665459 14 H 4.310737 3.260631 3.341229 2.721440 2.231646 15 H 3.824197 4.194314 4.421439 3.795991 3.666736 16 C 3.987693 2.728124 2.666611 3.096351 3.348426 17 H 4.931956 2.721946 2.233260 3.260521 3.339482 18 H 4.504727 3.796310 3.667870 4.194407 4.420080 19 C 3.900711 1.489269 2.250344 2.329870 3.348742 20 C 3.083424 2.329836 3.348592 1.489096 2.250635 21 O 4.703947 2.503475 2.931262 3.538421 4.535482 22 O 3.318270 3.538412 4.535344 2.503392 2.931766 23 O 3.456571 2.360241 3.343685 2.360129 3.343956 11 12 13 14 15 11 H 0.000000 12 H 4.888619 0.000000 13 C 2.211574 3.512437 0.000000 14 H 2.496358 4.173854 1.122427 0.000000 15 H 2.597865 4.218179 1.126109 1.800901 0.000000 16 C 3.512290 2.211628 1.523031 2.178440 2.169987 17 H 4.173698 2.496290 2.178467 2.288739 2.900694 18 H 4.218052 2.597879 2.169925 2.900564 2.259036 19 C 4.460088 2.960135 4.319251 4.644149 5.350711 20 C 2.958616 4.461994 3.896699 4.043262 4.845710 21 O 5.602485 3.114545 5.305602 5.698830 6.292955 22 O 3.113507 5.604733 4.624918 4.723491 5.438298 23 O 4.112334 4.114573 4.677791 4.982524 5.653529 16 17 18 19 20 16 C 0.000000 17 H 1.122423 0.000000 18 H 1.126113 1.800934 0.000000 19 C 3.897128 4.044175 4.846244 0.000000 20 C 4.319612 4.644242 5.351191 2.279373 0.000000 21 O 4.625135 4.724502 5.438622 1.220611 3.407277 22 O 5.306173 5.698910 6.293698 3.407209 1.220623 23 O 4.678305 4.983161 5.654204 1.409089 1.409021 21 22 23 21 O 0.000000 22 O 4.439553 0.000000 23 O 2.235178 2.234964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846729 -0.699612 1.435435 2 6 0 1.304463 -1.357218 0.295762 3 6 0 1.302633 1.357326 0.297899 4 6 0 0.845785 0.697603 1.436347 5 1 0 0.349947 -1.256187 2.244646 6 1 0 0.348380 1.252477 2.246346 7 6 0 -0.277109 -0.703870 -1.026133 8 1 0 0.142023 -1.348273 -1.803061 9 6 0 -0.277704 0.704652 -1.025700 10 1 0 0.141923 1.349340 -1.802117 11 1 0 1.151561 2.444317 0.193618 12 1 0 1.155208 -2.444299 0.189926 13 6 0 2.401330 0.763055 -0.515251 14 1 0 2.352080 1.146653 -1.568944 15 1 0 3.375611 1.131455 -0.087257 16 6 0 2.402385 -0.759975 -0.516404 17 1 0 2.353566 -1.142086 -1.570654 18 1 0 3.377237 -1.127580 -0.089016 19 6 0 -1.466537 -1.139974 -0.243192 20 6 0 -1.467587 1.139399 -0.243027 21 8 0 -1.948452 -2.220362 0.057495 22 8 0 -1.950823 2.219191 0.057729 23 8 0 -2.154958 -0.000596 0.218788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577757 0.8580480 0.6508737 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 468.6150984431 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) = -0.515045584687E-01 A.U. after 12 cycles Convg = 0.6271D-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 0.000046109 -0.000038702 -0.000003204 2 6 -0.000076415 0.000055578 -0.000020746 3 6 0.000127439 0.000218921 0.000008438 4 6 -0.000177642 -0.000174446 -0.000056977 5 1 0.000005937 -0.000006331 0.000007236 6 1 -0.000009879 -0.000007126 -0.000007951 7 6 0.000008635 -0.000068469 -0.000020122 8 1 -0.000013947 0.000021482 0.000025343 9 6 0.000078421 -0.000034229 0.000105605 10 1 -0.000023538 0.000017306 -0.000020593 11 1 0.000015149 0.000013107 0.000022124 12 1 0.000010128 0.000020522 -0.000003853 13 6 0.000046106 -0.000048477 0.000031075 14 1 -0.000004803 0.000001775 -0.000009783 15 1 -0.000002645 0.000000526 0.000006253 16 6 0.000010792 0.000017250 -0.000012424 17 1 0.000001991 0.000002900 -0.000006822 18 1 -0.000000932 -0.000010186 -0.000005129 19 6 -0.000026797 0.000015984 -0.000051416 20 6 -0.000077712 0.000028351 -0.000100979 21 8 -0.000044166 0.000138617 0.000012908 22 8 0.000045672 -0.000104124 0.000046028 23 8 0.000062097 -0.000060229 0.000054991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218921 RMS 0.000059510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243199 RMS 0.000031179 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 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09114 -0.00054 0.00413 0.00811 0.00894 Eigenvalues --- 0.00961 0.01197 0.01520 0.01748 0.02059 Eigenvalues --- 0.02307 0.02663 0.02719 0.03001 0.03087 Eigenvalues --- 0.03379 0.03439 0.03546 0.03725 0.03768 Eigenvalues --- 0.03915 0.04203 0.04329 0.04401 0.05045 Eigenvalues --- 0.05961 0.06282 0.06593 0.06918 0.07317 Eigenvalues --- 0.07945 0.09711 0.09897 0.10179 0.10718 Eigenvalues --- 0.11713 0.13565 0.15310 0.16243 0.21730 Eigenvalues --- 0.28183 0.29544 0.32456 0.33489 0.34451 Eigenvalues --- 0.36627 0.37683 0.39244 0.39740 0.39887 Eigenvalues --- 0.40146 0.40330 0.40531 0.40642 0.40836 Eigenvalues --- 0.44130 0.45060 0.46333 0.48417 0.50012 Eigenvalues --- 0.68823 0.97040 0.97825 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D73 1 0.60820 0.60729 -0.15120 -0.13317 0.11681 D34 D6 D64 R7 D33 1 0.11481 -0.10743 -0.10691 -0.10431 0.10033 RFO step: Lambda0=2.810823806D-08 Lambda=-5.40184002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06540098 RMS(Int)= 0.00245769 Iteration 2 RMS(Cart)= 0.00306782 RMS(Int)= 0.00056885 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00056884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.00003 0.00000 -0.00314 -0.00297 2.62967 R2 2.64035 0.00000 0.00000 0.00012 0.00040 2.64075 R3 2.07989 0.00000 0.00000 -0.00017 -0.00017 2.07972 R4 4.08620 -0.00003 0.00000 0.00179 0.00170 4.08790 R5 2.08318 -0.00001 0.00000 -0.00090 -0.00090 2.08228 R6 2.81673 0.00000 0.00000 -0.00243 -0.00229 2.81444 R7 2.63209 0.00024 0.00000 0.01136 0.01144 2.64353 R8 4.08608 -0.00001 0.00000 0.01057 0.01041 4.09649 R9 2.08320 0.00001 0.00000 0.00000 0.00000 2.08320 R10 2.81658 0.00003 0.00000 0.00382 0.00378 2.82036 R11 2.07990 0.00001 0.00000 0.00037 0.00037 2.08026 R12 2.06538 -0.00001 0.00000 -0.00140 -0.00140 2.06398 R13 2.66172 -0.00002 0.00000 -0.00200 -0.00270 2.65903 R14 2.81431 -0.00002 0.00000 -0.00320 -0.00325 2.81106 R15 2.06537 0.00000 0.00000 -0.00043 -0.00043 2.06494 R16 2.81398 0.00005 0.00000 0.00897 0.00885 2.82283 R17 2.12108 0.00000 0.00000 0.00207 0.00207 2.12315 R18 2.12804 0.00001 0.00000 -0.00130 -0.00130 2.12674 R19 2.87811 -0.00002 0.00000 -0.00325 -0.00312 2.87500 R20 2.12107 0.00000 0.00000 -0.00097 -0.00097 2.12010 R21 2.12805 0.00000 0.00000 0.00125 0.00125 2.12930 R22 2.30662 -0.00014 0.00000 -0.00299 -0.00299 2.30363 R23 2.66279 -0.00013 0.00000 -0.00718 -0.00691 2.65588 R24 2.30664 -0.00012 0.00000 -0.00350 -0.00350 2.30314 R25 2.66266 -0.00005 0.00000 -0.00533 -0.00511 2.65755 A1 2.06325 0.00002 0.00000 -0.00384 -0.00451 2.05874 A2 2.10721 -0.00002 0.00000 0.00207 0.00239 2.10960 A3 2.10006 0.00000 0.00000 0.00262 0.00296 2.10302 A4 1.68823 0.00004 0.00000 0.00933 0.00963 1.69786 A5 2.09387 -0.00002 0.00000 0.00612 0.00630 2.10017 A6 2.09281 0.00004 0.00000 -0.00629 -0.00725 2.08556 A7 1.71150 -0.00001 0.00000 -0.01864 -0.01845 1.69305 A8 1.65549 -0.00003 0.00000 0.01311 0.01255 1.66803 A9 2.02923 -0.00001 0.00000 -0.00147 -0.00065 2.02858 A10 1.68871 0.00000 0.00000 -0.01025 -0.00986 1.67885 A11 2.09371 0.00001 0.00000 -0.00164 -0.00145 2.09226 A12 2.09307 -0.00001 0.00000 0.01479 0.01356 2.10663 A13 1.71082 0.00002 0.00000 0.02569 0.02585 1.73668 A14 1.65535 -0.00003 0.00000 -0.02654 -0.02705 1.62830 A15 2.02925 0.00000 0.00000 -0.00876 -0.00774 2.02151 A16 2.06337 -0.00005 0.00000 0.00245 0.00169 2.06506 A17 2.10009 0.00001 0.00000 -0.00104 -0.00067 2.09942 A18 2.10711 0.00003 0.00000 -0.00240 -0.00204 2.10507 A19 1.54672 0.00000 0.00000 0.00504 0.00552 1.55225 A20 1.87787 0.00000 0.00000 0.00544 0.00423 1.88210 A21 1.74598 0.00000 0.00000 -0.03134 -0.03058 1.71540 A22 2.20183 -0.00001 0.00000 -0.00473 -0.00500 2.19683 A23 2.10289 0.00003 0.00000 0.01413 0.01414 2.11702 A24 1.86746 -0.00002 0.00000 0.00018 0.00030 1.86776 A25 1.87730 0.00001 0.00000 -0.00565 -0.00683 1.87047 A26 1.54699 -0.00002 0.00000 -0.00897 -0.00829 1.53870 A27 1.74584 0.00001 0.00000 0.02712 0.02772 1.77356 A28 2.20121 0.00002 0.00000 0.01485 0.01454 2.21575 A29 1.86759 -0.00003 0.00000 -0.00358 -0.00331 1.86428 A30 2.10362 0.00001 0.00000 -0.01676 -0.01670 2.08692 A31 1.92149 -0.00001 0.00000 -0.01097 -0.01002 1.91147 A32 1.87546 0.00001 0.00000 0.00969 0.01070 1.88616 A33 1.98192 -0.00001 0.00000 0.00384 0.00050 1.98241 A34 1.85766 0.00000 0.00000 -0.00238 -0.00283 1.85484 A35 1.91886 0.00001 0.00000 -0.00522 -0.00427 1.91459 A36 1.90375 0.00000 0.00000 0.00520 0.00611 1.90985 A37 1.98205 0.00002 0.00000 -0.00251 -0.00565 1.97641 A38 1.92127 0.00000 0.00000 0.00548 0.00656 1.92782 A39 1.87555 -0.00002 0.00000 -0.01095 -0.01011 1.86543 A40 1.91890 -0.00001 0.00000 0.00190 0.00284 1.92174 A41 1.90366 0.00000 0.00000 0.00258 0.00342 1.90708 A42 1.85771 0.00001 0.00000 0.00359 0.00313 1.86085 A43 2.35184 0.00004 0.00000 0.00674 0.00684 2.35869 A44 1.90263 0.00004 0.00000 0.00331 0.00308 1.90570 A45 2.02868 -0.00008 0.00000 -0.00999 -0.00988 2.01879 A46 2.35198 0.00002 0.00000 0.00198 0.00214 2.35412 A47 1.90273 0.00000 0.00000 -0.00023 -0.00056 1.90217 A48 2.02844 -0.00002 0.00000 -0.00171 -0.00155 2.02689 A49 1.88432 0.00000 0.00000 0.00040 0.00045 1.88477 D1 -1.14979 0.00001 0.00000 -0.01008 -0.00974 -1.15953 D2 -2.95372 0.00000 0.00000 0.00459 0.00447 -2.94925 D3 0.58791 0.00000 0.00000 0.00958 0.00913 0.59704 D4 1.82207 0.00001 0.00000 -0.00422 -0.00384 1.81823 D5 0.01814 0.00000 0.00000 0.01046 0.01037 0.02851 D6 -2.72342 0.00000 0.00000 0.01545 0.01503 -2.70839 D7 -0.00011 0.00001 0.00000 0.03043 0.03041 0.03030 D8 2.97273 0.00000 0.00000 0.02359 0.02360 2.99633 D9 -2.97270 0.00000 0.00000 0.02464 0.02459 -2.94811 D10 0.00015 0.00000 0.00000 0.01780 0.01777 0.01792 D11 -3.04990 0.00002 0.00000 -0.05884 -0.05905 -3.10895 D12 1.00457 0.00003 0.00000 -0.05686 -0.05675 0.94782 D13 -0.94263 0.00004 0.00000 -0.04590 -0.04593 -0.98856 D14 -0.92670 0.00000 0.00000 -0.05448 -0.05448 -0.98118 D15 3.12777 0.00001 0.00000 -0.05251 -0.05218 3.07559 D16 1.18057 0.00002 0.00000 -0.04155 -0.04136 1.13921 D17 1.12276 -0.00002 0.00000 -0.05647 -0.05584 1.06692 D18 -1.10596 -0.00001 0.00000 -0.05449 -0.05354 -1.15950 D19 -3.05315 0.00000 0.00000 -0.04353 -0.04273 -3.09588 D20 -0.56229 -0.00001 0.00000 -0.10589 -0.10577 -0.66806 D21 -2.72224 -0.00001 0.00000 -0.11077 -0.11040 -2.83264 D22 1.54471 -0.00001 0.00000 -0.11182 -0.11188 1.43283 D23 1.19405 0.00002 0.00000 -0.08831 -0.08847 1.10558 D24 -0.96590 0.00002 0.00000 -0.09319 -0.09310 -1.05900 D25 -2.98214 0.00002 0.00000 -0.09424 -0.09458 -3.07672 D26 2.96502 -0.00001 0.00000 -0.10284 -0.10293 2.86209 D27 0.80507 -0.00001 0.00000 -0.10771 -0.10756 0.69751 D28 -1.21116 0.00000 0.00000 -0.10876 -0.10904 -1.32021 D29 1.15005 -0.00003 0.00000 -0.00866 -0.00909 1.14096 D30 -1.82209 -0.00002 0.00000 -0.00193 -0.00239 -1.82448 D31 2.95345 0.00000 0.00000 0.01494 0.01498 2.96843 D32 -0.01869 0.00001 0.00000 0.02167 0.02169 0.00300 D33 -0.58783 0.00001 0.00000 0.02547 0.02597 -0.56186 D34 2.72322 0.00002 0.00000 0.03220 0.03267 2.75589 D35 -1.00349 0.00002 0.00000 -0.05890 -0.05904 -1.06253 D36 3.05165 0.00000 0.00000 -0.07017 -0.07003 2.98162 D37 0.94360 -0.00001 0.00000 -0.05348 -0.05348 0.89012 D38 -3.12650 0.00000 0.00000 -0.06056 -0.06097 3.09572 D39 0.92865 -0.00002 0.00000 -0.07184 -0.07196 0.85669 D40 -1.17941 -0.00003 0.00000 -0.05515 -0.05541 -1.23482 D41 1.10736 0.00000 0.00000 -0.05055 -0.05148 1.05588 D42 -1.12069 -0.00002 0.00000 -0.06182 -0.06247 -1.18316 D43 3.05445 -0.00003 0.00000 -0.04513 -0.04592 3.00852 D44 2.72223 -0.00001 0.00000 -0.13256 -0.13304 2.58919 D45 -1.54471 -0.00001 0.00000 -0.13574 -0.13577 -1.68048 D46 0.56225 -0.00001 0.00000 -0.12008 -0.12020 0.44205 D47 0.96536 0.00000 0.00000 -0.10748 -0.10746 0.85790 D48 2.98160 0.00001 0.00000 -0.11066 -0.11019 2.87141 D49 -1.19462 0.00001 0.00000 -0.09499 -0.09462 -1.28924 D50 -0.80478 0.00000 0.00000 -0.12108 -0.12133 -0.92611 D51 1.21147 0.00000 0.00000 -0.12426 -0.12406 1.08741 D52 -2.96476 0.00000 0.00000 -0.10859 -0.10849 -3.07325 D53 -0.00070 0.00001 0.00000 0.07228 0.07214 0.07144 D54 1.77150 0.00001 0.00000 0.06284 0.06231 1.83380 D55 -1.86342 0.00000 0.00000 0.04555 0.04512 -1.81830 D56 -1.77329 0.00001 0.00000 0.06342 0.06378 -1.70951 D57 -0.00110 0.00001 0.00000 0.05398 0.05395 0.05286 D58 2.64717 0.00001 0.00000 0.03669 0.03677 2.68394 D59 1.86238 0.00001 0.00000 0.03926 0.03954 1.90192 D60 -2.64862 0.00001 0.00000 0.02982 0.02971 -2.61890 D61 -0.00035 0.00000 0.00000 0.01253 0.01253 0.01218 D62 -1.20220 0.00000 0.00000 -0.00563 -0.00615 -1.20835 D63 1.94979 0.00000 0.00000 -0.01298 -0.01365 1.93614 D64 0.44451 0.00001 0.00000 -0.01546 -0.01543 0.42908 D65 -2.68669 0.00000 0.00000 -0.02280 -0.02292 -2.70961 D66 3.12569 0.00000 0.00000 0.00095 0.00121 3.12689 D67 -0.00551 0.00000 0.00000 -0.00640 -0.00629 -0.01179 D68 1.20345 -0.00001 0.00000 -0.02386 -0.02323 1.18022 D69 -1.94856 -0.00001 0.00000 -0.01839 -0.01762 -1.96618 D70 -3.12508 -0.00001 0.00000 -0.02028 -0.02057 3.13754 D71 0.00610 0.00000 0.00000 -0.01480 -0.01495 -0.00885 D72 -0.44365 0.00000 0.00000 -0.02594 -0.02600 -0.46965 D73 2.68753 0.00000 0.00000 -0.02046 -0.02039 2.66714 D74 0.00007 -0.00001 0.00000 0.14763 0.14742 0.14749 D75 2.16131 -0.00001 0.00000 0.15445 0.15408 2.31539 D76 -2.09103 -0.00001 0.00000 0.16134 0.16148 -1.92955 D77 -2.16134 0.00000 0.00000 0.16324 0.16341 -1.99793 D78 -0.00009 0.00000 0.00000 0.17005 0.17007 0.16997 D79 2.03075 0.00001 0.00000 0.17695 0.17746 2.20821 D80 2.09103 0.00000 0.00000 0.16606 0.16573 2.25676 D81 -2.03091 0.00000 0.00000 0.17288 0.17239 -1.85852 D82 -0.00006 0.00000 0.00000 0.17977 0.17978 0.17972 D83 0.00933 0.00000 0.00000 -0.00290 -0.00315 0.00618 D84 -3.12403 0.00000 0.00000 -0.00881 -0.00911 -3.13314 D85 -0.00955 0.00000 0.00000 0.01075 0.01100 0.00145 D86 3.12380 0.00000 0.00000 0.01511 0.01545 3.13925 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.294841 0.001800 NO RMS Displacement 0.065340 0.001200 NO Predicted change in Energy=-1.638951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045167 0.165393 -0.162287 2 6 0 0.249538 -0.084101 0.282616 3 6 0 -0.594497 2.493970 0.210611 4 6 0 -1.487187 1.490927 -0.181724 5 1 0 -1.644572 -0.630115 -0.630337 6 1 0 -2.448751 1.748700 -0.651586 7 6 0 1.290738 0.902678 -1.336555 8 1 0 2.238019 0.602001 -0.883586 9 6 0 0.800442 2.218574 -1.425702 10 1 0 1.306218 3.131401 -1.101706 11 1 0 -0.854532 3.553404 0.051773 12 1 0 0.702478 -1.079382 0.146838 13 6 0 0.441079 2.227771 1.251856 14 1 0 1.354773 2.846056 1.039273 15 1 0 0.041355 2.585538 2.241200 16 6 0 0.829070 0.760933 1.363446 17 1 0 1.946036 0.658007 1.385303 18 1 0 0.448297 0.348911 2.340624 19 6 0 0.698885 0.140026 -2.468311 20 6 0 -0.111058 2.260917 -2.608388 21 8 0 0.782870 -1.005767 -2.875906 22 8 0 -0.793635 3.120709 -3.137768 23 8 0 -0.142333 0.989077 -3.207701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391563 0.000000 3 C 2.400922 2.713674 0.000000 4 C 1.397425 2.390091 1.398898 0.000000 5 H 1.100541 2.172388 3.401434 2.173670 0.000000 6 H 2.171709 3.393030 2.176481 1.100829 2.511158 7 C 2.716421 2.163225 2.912051 3.065377 3.385889 8 H 3.389721 2.405165 3.577704 3.893579 4.081270 9 C 3.036122 2.919616 2.167768 2.703738 3.837412 10 H 3.899836 3.656825 2.396083 3.367586 4.803994 11 H 3.400115 3.808372 1.102383 2.169928 4.311760 12 H 2.167784 1.101897 3.801981 3.392503 2.512864 13 C 2.908974 2.514133 1.492472 2.513225 4.007506 14 H 3.793338 3.221784 2.147161 3.376973 4.885431 15 H 3.579718 3.317584 2.129785 3.066786 4.629093 16 C 2.489035 1.489340 2.521704 2.878452 3.468298 17 H 3.403674 2.155168 3.347382 3.864757 4.314456 18 H 2.920390 2.112440 3.197757 3.378244 3.763668 19 C 2.891385 2.796381 3.793483 3.439814 3.076209 20 C 3.353683 3.739925 2.869631 2.894014 3.823927 21 O 3.475206 3.333192 4.865375 4.318015 3.328089 22 O 4.201267 4.801878 3.412345 3.446070 4.591295 23 O 3.281480 3.672545 3.762182 3.349183 3.394307 6 7 8 9 10 6 H 0.000000 7 C 3.894703 0.000000 8 H 4.830586 1.092214 0.000000 9 C 3.373024 1.407096 2.230208 0.000000 10 H 4.026694 2.241115 2.704384 1.092719 0.000000 11 H 2.508627 3.681845 4.376020 2.589139 2.485446 12 H 4.308802 2.544616 2.499342 3.654996 4.433290 13 C 3.493382 3.029466 3.229897 2.701582 2.665384 14 H 4.304648 3.070078 3.084363 2.603290 2.160456 15 H 3.907575 4.146481 4.303957 3.762585 3.615642 16 C 3.972424 2.742852 2.656981 3.147203 3.453080 17 H 4.965146 2.810301 2.288285 3.413137 3.565425 18 H 4.393815 3.812874 3.696308 4.219580 4.508649 19 C 3.974410 1.487548 2.256925 2.327597 3.344366 20 C 3.091318 2.329678 3.353373 1.493777 2.244216 21 O 4.793543 2.503935 2.944777 3.535502 4.531868 22 O 3.286779 3.536755 4.540501 2.507209 2.924901 23 O 3.525665 2.358462 3.349241 2.361357 3.335126 11 12 13 14 15 11 H 0.000000 12 H 4.888356 0.000000 13 C 2.208192 3.496664 0.000000 14 H 2.521215 4.078112 1.123524 0.000000 15 H 2.555967 4.272596 1.125423 1.799324 0.000000 16 C 3.514669 2.209733 1.521382 2.174671 2.172587 17 H 4.243207 2.469565 2.178729 2.292791 2.841786 18 H 4.147888 2.630081 2.171538 2.958200 2.275519 19 C 4.518305 2.885477 4.273732 4.478386 5.347184 20 C 3.049547 4.405759 3.899672 3.974479 4.862830 21 O 5.660249 3.024709 5.254617 5.521977 6.295402 22 O 3.219333 5.537848 4.646575 4.705184 5.469635 23 O 4.207989 4.030530 4.665017 4.870984 5.680929 16 17 18 19 20 16 C 0.000000 17 H 1.121911 0.000000 18 H 1.126777 1.803164 0.000000 19 C 3.883920 4.083385 4.819988 0.000000 20 C 4.348478 4.769751 5.334919 2.274600 0.000000 21 O 4.592980 4.720063 5.399933 1.219027 3.397336 22 O 5.335039 5.833426 6.264027 3.400038 1.218769 23 O 4.678788 5.056340 5.616277 1.405430 1.406317 21 22 23 21 O 0.000000 22 O 4.425126 0.000000 23 O 2.223846 2.230008 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816416 -0.628724 1.462625 2 6 0 1.271301 -1.337315 0.354733 3 6 0 1.338684 1.373285 0.244587 4 6 0 0.868449 0.766894 1.414238 5 1 0 0.289085 -1.139842 2.282303 6 1 0 0.395848 1.367892 2.206244 7 6 0 -0.263871 -0.698039 -1.028784 8 1 0 0.188985 -1.333334 -1.793149 9 6 0 -0.282959 0.708925 -1.031390 10 1 0 0.105839 1.369719 -1.809992 11 1 0 1.239134 2.463232 0.112848 12 1 0 1.084598 -2.420099 0.271683 13 6 0 2.382479 0.710081 -0.590952 14 1 0 2.226140 0.979294 -1.670483 15 1 0 3.383452 1.135416 -0.301607 16 6 0 2.412764 -0.803398 -0.439072 17 1 0 2.450775 -1.291638 -1.448459 18 1 0 3.355339 -1.104188 0.100098 19 6 0 -1.451413 -1.148047 -0.254164 20 6 0 -1.478976 1.126340 -0.239760 21 8 0 -1.925908 -2.228993 0.049875 22 8 0 -1.968895 2.195829 0.078940 23 8 0 -2.154751 -0.022644 0.208453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599240 0.8586695 0.6529471 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 468.8494439159 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) = -0.509436273325E-01 A.U. after 15 cycles Convg = 0.3175D-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 -0.000571639 0.000774753 0.000181801 2 6 0.001614767 -0.002067152 0.000161037 3 6 -0.003913768 -0.006061315 -0.000667932 4 6 0.004481231 0.005727059 0.001688619 5 1 -0.000064785 0.000153217 -0.000065059 6 1 0.000261062 0.000199305 0.000347979 7 6 0.000127104 0.001265402 0.000605304 8 1 0.000247333 -0.000602665 -0.000266212 9 6 -0.002094452 0.001772931 -0.003619183 10 1 0.000508538 -0.000342708 0.000623305 11 1 0.000284382 -0.000440627 -0.000903331 12 1 -0.000515886 -0.000786292 0.000124214 13 6 -0.000770389 0.001079112 -0.000526193 14 1 0.000000493 0.000310409 0.000940020 15 1 -0.000465582 -0.000646070 -0.000111540 16 6 -0.000490540 0.000043052 0.000419185 17 1 -0.000089749 0.000244414 -0.000319366 18 1 0.000494388 0.000421142 0.000311373 19 6 0.000820102 -0.000097338 0.001278001 20 6 0.002193788 -0.000573097 0.003641626 21 8 0.001604706 -0.004903765 -0.000469099 22 8 -0.001683808 0.003295583 -0.001415182 23 8 -0.001977295 0.001234651 -0.001959366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061315 RMS 0.001783686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006913479 RMS 0.000974565 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 11 12 18 20 23 26 33 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09004 0.00121 0.00384 0.00769 0.00809 Eigenvalues --- 0.00992 0.01194 0.01520 0.01742 0.02062 Eigenvalues --- 0.02330 0.02656 0.02706 0.02990 0.03094 Eigenvalues --- 0.03373 0.03448 0.03558 0.03724 0.03776 Eigenvalues --- 0.03931 0.04213 0.04353 0.04443 0.05063 Eigenvalues --- 0.05975 0.06328 0.06598 0.06941 0.07298 Eigenvalues --- 0.07974 0.09681 0.09810 0.10185 0.10810 Eigenvalues --- 0.11743 0.13621 0.15333 0.16443 0.21801 Eigenvalues --- 0.28507 0.29695 0.32638 0.33705 0.34567 Eigenvalues --- 0.36681 0.37914 0.39309 0.39773 0.39889 Eigenvalues --- 0.40149 0.40377 0.40545 0.40645 0.40842 Eigenvalues --- 0.44269 0.45097 0.46935 0.48487 0.50428 Eigenvalues --- 0.69032 0.97063 0.98204 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.60703 0.60432 -0.14913 -0.13444 0.11691 D73 R7 D64 D6 D33 1 0.11328 -0.11164 -0.11158 -0.10723 0.10452 RFO step: Lambda0=2.890181032D-05 Lambda=-8.75181952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03756817 RMS(Int)= 0.00087003 Iteration 2 RMS(Cart)= 0.00106299 RMS(Int)= 0.00019038 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00019037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 0.00048 0.00000 0.00309 0.00314 2.63281 R2 2.64075 0.00073 0.00000 -0.00024 -0.00017 2.64059 R3 2.07972 -0.00005 0.00000 0.00001 0.00001 2.07974 R4 4.08790 0.00075 0.00000 -0.00191 -0.00192 4.08598 R5 2.08228 0.00048 0.00000 0.00074 0.00074 2.08302 R6 2.81444 0.00047 0.00000 0.00228 0.00236 2.81681 R7 2.64353 -0.00691 0.00000 -0.01197 -0.01195 2.63159 R8 4.09649 0.00046 0.00000 -0.01177 -0.01185 4.08464 R9 2.08320 -0.00036 0.00000 0.00010 0.00010 2.08330 R10 2.82036 -0.00053 0.00000 -0.00331 -0.00334 2.81702 R11 2.08026 -0.00033 0.00000 -0.00028 -0.00028 2.07998 R12 2.06398 0.00027 0.00000 0.00115 0.00115 2.06513 R13 2.65903 0.00154 0.00000 0.00374 0.00351 2.66254 R14 2.81106 0.00087 0.00000 0.00273 0.00272 2.81378 R15 2.06494 0.00013 0.00000 0.00057 0.00057 2.06551 R16 2.82283 -0.00151 0.00000 -0.00816 -0.00820 2.81463 R17 2.12315 -0.00001 0.00000 -0.00149 -0.00149 2.12166 R18 2.12674 -0.00014 0.00000 0.00080 0.00080 2.12754 R19 2.87500 -0.00002 0.00000 0.00239 0.00245 2.87745 R20 2.12010 -0.00012 0.00000 0.00038 0.00038 2.12049 R21 2.12930 -0.00005 0.00000 -0.00086 -0.00086 2.12844 R22 2.30363 0.00488 0.00000 0.00334 0.00334 2.30697 R23 2.65588 0.00403 0.00000 0.00703 0.00711 2.66299 R24 2.30314 0.00388 0.00000 0.00357 0.00357 2.30671 R25 2.65755 0.00245 0.00000 0.00518 0.00524 2.66279 A1 2.05874 -0.00032 0.00000 0.00340 0.00319 2.06192 A2 2.10960 0.00031 0.00000 -0.00152 -0.00142 2.10818 A3 2.10302 0.00001 0.00000 -0.00261 -0.00250 2.10052 A4 1.69786 -0.00101 0.00000 -0.00811 -0.00800 1.68986 A5 2.10017 0.00070 0.00000 -0.00412 -0.00404 2.09613 A6 2.08556 -0.00122 0.00000 0.00090 0.00056 2.08612 A7 1.69305 0.00019 0.00000 0.01484 0.01486 1.70790 A8 1.66803 0.00098 0.00000 -0.00495 -0.00512 1.66291 A9 2.02858 0.00047 0.00000 0.00265 0.00291 2.03149 A10 1.67885 -0.00016 0.00000 0.00499 0.00515 1.68400 A11 2.09226 -0.00025 0.00000 -0.00003 0.00000 2.09226 A12 2.10663 0.00037 0.00000 -0.00729 -0.00776 2.09888 A13 1.73668 -0.00061 0.00000 -0.02060 -0.02058 1.71609 A14 1.62830 0.00101 0.00000 0.02242 0.02224 1.65053 A15 2.02151 -0.00019 0.00000 0.00467 0.00510 2.02661 A16 2.06506 0.00117 0.00000 -0.00007 -0.00032 2.06474 A17 2.09942 -0.00027 0.00000 0.00004 0.00016 2.09958 A18 2.10507 -0.00086 0.00000 0.00081 0.00093 2.10600 A19 1.55225 0.00003 0.00000 -0.00442 -0.00428 1.54797 A20 1.88210 -0.00016 0.00000 0.00129 0.00093 1.88304 A21 1.71540 -0.00011 0.00000 0.01684 0.01708 1.73248 A22 2.19683 0.00022 0.00000 0.00442 0.00432 2.20114 A23 2.11702 -0.00073 0.00000 -0.01104 -0.01103 2.10600 A24 1.86776 0.00057 0.00000 0.00031 0.00033 1.86809 A25 1.87047 -0.00041 0.00000 0.00158 0.00124 1.87171 A26 1.53870 0.00044 0.00000 0.00687 0.00709 1.54579 A27 1.77356 -0.00036 0.00000 -0.01396 -0.01380 1.75976 A28 2.21575 -0.00062 0.00000 -0.01254 -0.01267 2.20308 A29 1.86428 0.00086 0.00000 0.00232 0.00243 1.86672 A30 2.08692 -0.00013 0.00000 0.01254 0.01258 2.09950 A31 1.91147 0.00027 0.00000 0.00750 0.00781 1.91928 A32 1.88616 -0.00016 0.00000 -0.00721 -0.00686 1.87930 A33 1.98241 0.00021 0.00000 0.00075 -0.00042 1.98199 A34 1.85484 -0.00001 0.00000 0.00173 0.00158 1.85642 A35 1.91459 -0.00017 0.00000 0.00285 0.00320 1.91779 A36 1.90985 -0.00016 0.00000 -0.00573 -0.00545 1.90440 A37 1.97641 -0.00034 0.00000 0.00589 0.00487 1.98128 A38 1.92782 0.00014 0.00000 -0.00430 -0.00393 1.92389 A39 1.86543 0.00047 0.00000 0.00678 0.00705 1.87248 A40 1.92174 0.00012 0.00000 -0.00252 -0.00221 1.91953 A41 1.90708 -0.00030 0.00000 -0.00433 -0.00408 1.90300 A42 1.86085 -0.00007 0.00000 -0.00174 -0.00189 1.85895 A43 2.35869 -0.00132 0.00000 -0.00728 -0.00725 2.35143 A44 1.90570 -0.00137 0.00000 -0.00313 -0.00319 1.90251 A45 2.01879 0.00268 0.00000 0.01040 0.01042 2.02921 A46 2.35412 -0.00079 0.00000 -0.00246 -0.00241 2.35171 A47 1.90217 -0.00005 0.00000 0.00102 0.00090 1.90306 A48 2.02689 0.00083 0.00000 0.00143 0.00148 2.02837 A49 1.88477 -0.00002 0.00000 -0.00047 -0.00046 1.88432 D1 -1.15953 -0.00021 0.00000 0.00810 0.00816 -1.15138 D2 -2.94925 0.00002 0.00000 -0.00335 -0.00341 -2.95266 D3 0.59704 0.00005 0.00000 -0.00235 -0.00249 0.59454 D4 1.81823 -0.00025 0.00000 0.00283 0.00292 1.82115 D5 0.02851 -0.00003 0.00000 -0.00862 -0.00865 0.01986 D6 -2.70839 0.00000 0.00000 -0.00762 -0.00774 -2.71612 D7 0.03030 -0.00020 0.00000 -0.01839 -0.01839 0.01191 D8 2.99633 0.00003 0.00000 -0.01331 -0.01330 2.98302 D9 -2.94811 -0.00019 0.00000 -0.01325 -0.01328 -2.96138 D10 0.01792 0.00005 0.00000 -0.00817 -0.00819 0.00973 D11 -3.10895 -0.00056 0.00000 0.03183 0.03176 -3.07719 D12 0.94782 -0.00077 0.00000 0.02852 0.02859 0.97641 D13 -0.98856 -0.00131 0.00000 0.02108 0.02104 -0.96752 D14 -0.98118 -0.00002 0.00000 0.02912 0.02911 -0.95207 D15 3.07559 -0.00023 0.00000 0.02581 0.02594 3.10153 D16 1.13921 -0.00077 0.00000 0.01837 0.01839 1.15760 D17 1.06692 0.00068 0.00000 0.03346 0.03368 1.10060 D18 -1.15950 0.00046 0.00000 0.03015 0.03051 -1.12898 D19 -3.09588 -0.00007 0.00000 0.02271 0.02296 -3.07292 D20 -0.66806 0.00055 0.00000 0.05941 0.05943 -0.60863 D21 -2.83264 0.00054 0.00000 0.06168 0.06177 -2.77087 D22 1.43283 0.00029 0.00000 0.06216 0.06212 1.49495 D23 1.10558 -0.00031 0.00000 0.04717 0.04715 1.15273 D24 -1.05900 -0.00032 0.00000 0.04944 0.04949 -1.00950 D25 -3.07672 -0.00057 0.00000 0.04992 0.04984 -3.02688 D26 2.86209 0.00051 0.00000 0.06188 0.06186 2.92395 D27 0.69751 0.00050 0.00000 0.06416 0.06421 0.76172 D28 -1.32021 0.00025 0.00000 0.06464 0.06455 -1.25565 D29 1.14096 0.00087 0.00000 0.00931 0.00917 1.15013 D30 -1.82448 0.00057 0.00000 0.00429 0.00414 -1.82033 D31 2.96843 -0.00003 0.00000 -0.01196 -0.01196 2.95647 D32 0.00300 -0.00032 0.00000 -0.01698 -0.01699 -0.01400 D33 -0.56186 -0.00029 0.00000 -0.01879 -0.01861 -0.58047 D34 2.75589 -0.00059 0.00000 -0.02381 -0.02364 2.73225 D35 -1.06253 -0.00056 0.00000 0.02996 0.02985 -1.03268 D36 2.98162 0.00002 0.00000 0.04047 0.04048 3.02210 D37 0.89012 0.00009 0.00000 0.02726 0.02724 0.91736 D38 3.09572 -0.00011 0.00000 0.03343 0.03323 3.12895 D39 0.85669 0.00047 0.00000 0.04395 0.04386 0.90055 D40 -1.23482 0.00054 0.00000 0.03074 0.03062 -1.20419 D41 1.05588 -0.00005 0.00000 0.02686 0.02654 1.08242 D42 -1.18316 0.00054 0.00000 0.03738 0.03718 -1.14598 D43 3.00852 0.00060 0.00000 0.02417 0.02394 3.03246 D44 2.58919 0.00058 0.00000 0.08330 0.08313 2.67232 D45 -1.68048 0.00062 0.00000 0.08537 0.08535 -1.59513 D46 0.44205 0.00044 0.00000 0.07344 0.07334 0.51539 D47 0.85790 0.00010 0.00000 0.06488 0.06487 0.92276 D48 2.87141 0.00014 0.00000 0.06695 0.06709 2.93850 D49 -1.28924 -0.00004 0.00000 0.05502 0.05508 -1.23417 D50 -0.92611 0.00030 0.00000 0.07586 0.07577 -0.85034 D51 1.08741 0.00034 0.00000 0.07794 0.07799 1.16539 D52 -3.07325 0.00017 0.00000 0.06600 0.06597 -3.00727 D53 0.07144 -0.00021 0.00000 -0.03833 -0.03841 0.03303 D54 1.83380 -0.00025 0.00000 -0.03364 -0.03382 1.79998 D55 -1.81830 0.00001 0.00000 -0.02424 -0.02440 -1.84270 D56 -1.70951 -0.00023 0.00000 -0.03566 -0.03557 -1.74508 D57 0.05286 -0.00027 0.00000 -0.03096 -0.03098 0.02187 D58 2.68394 -0.00001 0.00000 -0.02156 -0.02156 2.66238 D59 1.90192 -0.00015 0.00000 -0.01873 -0.01865 1.88326 D60 -2.61890 -0.00019 0.00000 -0.01404 -0.01407 -2.63297 D61 0.01218 0.00006 0.00000 -0.00464 -0.00464 0.00754 D62 -1.20835 -0.00009 0.00000 0.00118 0.00106 -1.20730 D63 1.93614 -0.00005 0.00000 0.00779 0.00762 1.94376 D64 0.42908 -0.00025 0.00000 0.00431 0.00429 0.43337 D65 -2.70961 -0.00021 0.00000 0.01092 0.01086 -2.69875 D66 3.12689 -0.00004 0.00000 -0.00682 -0.00674 3.12016 D67 -0.01179 0.00001 0.00000 -0.00021 -0.00018 -0.01197 D68 1.18022 0.00038 0.00000 0.01741 0.01759 1.19781 D69 -1.96618 0.00022 0.00000 0.01131 0.01153 -1.95465 D70 3.13754 0.00007 0.00000 0.01423 0.01414 -3.13150 D71 -0.00885 -0.00009 0.00000 0.00813 0.00808 -0.00077 D72 -0.46965 0.00010 0.00000 0.01435 0.01433 -0.45532 D73 2.66714 -0.00005 0.00000 0.00825 0.00827 2.67541 D74 0.14749 0.00005 0.00000 -0.08534 -0.08542 0.06207 D75 2.31539 0.00007 0.00000 -0.08860 -0.08871 2.22668 D76 -1.92955 -0.00012 0.00000 -0.09469 -0.09464 -2.02418 D77 -1.99793 -0.00033 0.00000 -0.09777 -0.09774 -2.09567 D78 0.16997 -0.00031 0.00000 -0.10102 -0.10103 0.06894 D79 2.20821 -0.00050 0.00000 -0.10712 -0.10695 2.10126 D80 2.25676 -0.00013 0.00000 -0.09820 -0.09833 2.15843 D81 -1.85852 -0.00011 0.00000 -0.10145 -0.10162 -1.96015 D82 0.17972 -0.00030 0.00000 -0.10755 -0.10755 0.07217 D83 0.00618 -0.00005 0.00000 0.00536 0.00528 0.01146 D84 -3.13314 -0.00002 0.00000 0.01057 0.01050 -3.12264 D85 0.00145 0.00008 0.00000 -0.00827 -0.00820 -0.00675 D86 3.13925 -0.00004 0.00000 -0.01310 -0.01301 3.12624 Item Value Threshold Converged? Maximum Force 0.006913 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.181270 0.001800 NO RMS Displacement 0.037560 0.001200 NO Predicted change in Energy=-5.084948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039036 0.160878 -0.146897 2 6 0 0.258362 -0.086623 0.296475 3 6 0 -0.591835 2.489376 0.192283 4 6 0 -1.478041 1.486660 -0.193029 5 1 0 -1.642349 -0.640754 -0.599232 6 1 0 -2.435439 1.738137 -0.674320 7 6 0 1.279836 0.879344 -1.346277 8 1 0 2.229462 0.554114 -0.914198 9 6 0 0.814481 2.206918 -1.424680 10 1 0 1.345426 3.098817 -1.082170 11 1 0 -0.842367 3.546175 0.003149 12 1 0 0.700486 -1.089608 0.179917 13 6 0 0.409715 2.234546 1.266600 14 1 0 1.304653 2.896748 1.121325 15 1 0 -0.054569 2.539053 2.246010 16 6 0 0.850816 0.779828 1.354830 17 1 0 1.970771 0.716352 1.326362 18 1 0 0.531540 0.358857 2.349541 19 6 0 0.667033 0.134624 -2.480716 20 6 0 -0.094741 2.279644 -2.602155 21 8 0 0.736839 -1.012276 -2.893136 22 8 0 -0.750489 3.164769 -3.128039 23 8 0 -0.162486 1.010047 -3.209662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.395190 2.714675 0.000000 4 C 1.397338 2.393727 1.392575 0.000000 5 H 1.100548 2.173028 3.395260 2.172071 0.000000 6 H 2.171604 3.395402 2.171229 1.100678 2.508736 7 C 2.707743 2.162206 2.909041 3.050360 3.377564 8 H 3.380305 2.400314 3.595727 3.890412 4.064213 9 C 3.042127 2.920954 2.161498 2.700258 3.850534 10 H 3.897676 3.637224 2.397630 3.370695 4.810864 11 H 3.394323 3.807212 1.102434 2.164293 4.305021 12 H 2.167131 1.102287 3.805177 3.394440 2.509465 13 C 2.897749 2.520292 1.490704 2.500694 3.994952 14 H 3.819195 3.267355 2.150753 3.385153 4.915187 15 H 3.514384 3.285238 2.123421 3.013754 4.552760 16 C 2.491952 1.490589 2.520975 2.884278 3.471640 17 H 3.396761 2.153551 3.316127 3.846587 4.313268 18 H 2.956029 2.118527 3.233395 3.431474 3.797403 19 C 2.891033 2.815804 3.778165 3.415092 3.078057 20 C 3.377744 3.758451 2.846045 2.888984 3.864649 21 O 3.474457 3.355502 4.852500 4.294293 3.325742 22 O 4.241913 4.828729 3.392030 3.458274 4.655350 23 O 3.296962 3.697674 3.734432 3.325345 3.424833 6 7 8 9 10 6 H 0.000000 7 C 3.871991 0.000000 8 H 4.818792 1.092821 0.000000 9 C 3.368200 1.408955 2.234844 0.000000 10 H 4.038902 2.236093 2.699120 1.093023 0.000000 11 H 2.503166 3.665608 4.385213 2.564654 2.482838 12 H 4.308119 2.557672 2.497334 3.668080 4.421731 13 C 3.479726 3.069333 3.300183 2.721688 2.671936 14 H 4.307552 3.187412 3.238296 2.682960 2.213116 15 H 3.852056 4.176098 4.375351 3.786756 3.653779 16 C 3.979357 2.736776 2.664601 3.124673 3.400193 17 H 4.945853 2.765313 2.261272 3.335720 3.445028 18 H 4.455234 3.806563 3.684163 4.211903 4.466142 19 C 3.931876 1.488989 2.251918 2.330527 3.347027 20 C 3.080364 2.329706 3.350906 1.489436 2.248439 21 O 4.748817 2.503167 2.932183 3.539153 4.533328 22 O 3.300768 3.538370 4.538361 2.503606 2.929640 23 O 3.482009 2.359995 3.346407 2.360747 3.341104 11 12 13 14 15 11 H 0.000000 12 H 4.888979 0.000000 13 C 2.210066 3.509333 0.000000 14 H 2.506346 4.140326 1.122734 0.000000 15 H 2.581733 4.243351 1.125845 1.800096 0.000000 16 C 3.513771 2.213100 1.522681 2.177577 2.169976 17 H 4.203872 2.487860 2.178390 2.289079 2.875760 18 H 4.189531 2.614165 2.169288 2.923544 2.259977 19 C 4.481802 2.928964 4.303285 4.583731 5.352002 20 C 2.991764 4.441189 3.901765 4.025347 4.855266 21 O 5.626885 3.074241 5.286990 5.631943 6.296752 22 O 3.155669 5.581006 4.639422 4.727847 5.454927 23 O 4.149257 4.079524 4.675867 4.946674 5.666909 16 17 18 19 20 16 C 0.000000 17 H 1.122113 0.000000 18 H 1.126323 1.801689 0.000000 19 C 3.893774 4.065954 4.837356 0.000000 20 C 4.336041 4.705684 5.347984 2.279508 0.000000 21 O 4.611925 4.723866 5.422897 1.220796 3.407775 22 O 5.324306 5.765561 6.286543 3.407371 1.220659 23 O 4.681278 5.021210 5.640075 1.409194 1.409088 21 22 23 21 O 0.000000 22 O 4.440161 0.000000 23 O 2.235792 2.235003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833975 -0.665467 1.446788 2 6 0 1.290727 -1.349497 0.322263 3 6 0 1.316130 1.364568 0.270598 4 6 0 0.854495 0.731498 1.421850 5 1 0 0.323202 -1.199660 2.262236 6 1 0 0.367578 1.308374 2.222861 7 6 0 -0.271009 -0.700615 -1.024982 8 1 0 0.162380 -1.342103 -1.796295 9 6 0 -0.283173 0.708286 -1.026938 10 1 0 0.121584 1.356682 -1.808253 11 1 0 1.182593 2.452320 0.150910 12 1 0 1.126443 -2.435675 0.231353 13 6 0 2.395725 0.742041 -0.547406 14 1 0 2.308400 1.076272 -1.615673 15 1 0 3.380601 1.136845 -0.171007 16 6 0 2.409859 -0.779093 -0.480257 17 1 0 2.402350 -1.208742 -1.516830 18 1 0 3.371495 -1.116694 -0.000793 19 6 0 -1.459532 -1.145992 -0.246432 20 6 0 -1.474172 1.133461 -0.240065 21 8 0 -1.935551 -2.230493 0.049550 22 8 0 -1.962571 2.209557 0.065699 23 8 0 -2.154975 -0.011909 0.218374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581428 0.8582973 0.6508771 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 468.6406194059 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) = -0.514410659376E-01 A.U. after 14 cycles Convg = 0.8826D-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 -0.000082722 0.000085777 -0.000069984 2 6 -0.000022916 0.000138791 0.000139055 3 6 0.000306618 0.000383468 0.000075795 4 6 -0.000365995 -0.000500010 -0.000097815 5 1 -0.000030196 -0.000008498 0.000021390 6 1 -0.000039187 -0.000007828 -0.000000002 7 6 -0.000117337 0.000207508 0.000067468 8 1 0.000053343 0.000045325 -0.000093447 9 6 0.000159085 -0.000367500 0.000003434 10 1 0.000020561 -0.000066420 0.000154865 11 1 0.000104072 0.000038157 -0.000122763 12 1 -0.000089640 -0.000009784 0.000058628 13 6 0.000022498 0.000099203 0.000001810 14 1 -0.000044361 0.000108259 0.000137951 15 1 -0.000189342 -0.000109059 -0.000034481 16 6 0.000129194 -0.000150790 -0.000092837 17 1 0.000008836 0.000039207 -0.000206948 18 1 0.000186345 -0.000059010 0.000044948 19 6 -0.000028531 -0.000087591 -0.000037099 20 6 -0.000136242 0.000058243 -0.000240686 21 8 -0.000122961 0.000461352 0.000074429 22 8 0.000152026 -0.000238931 0.000074611 23 8 0.000126850 -0.000059870 0.000141679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500010 RMS 0.000155955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000530557 RMS 0.000091914 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 12 16 17 18 20 21 24 25 26 27 31 34 35 36 37 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08982 0.00080 0.00352 0.00777 0.00832 Eigenvalues --- 0.01000 0.01197 0.01515 0.01741 0.02060 Eigenvalues --- 0.02322 0.02646 0.02698 0.02983 0.03104 Eigenvalues --- 0.03381 0.03444 0.03559 0.03726 0.03774 Eigenvalues --- 0.03927 0.04215 0.04358 0.04440 0.05059 Eigenvalues --- 0.05966 0.06335 0.06596 0.06993 0.07297 Eigenvalues --- 0.07977 0.09693 0.09829 0.10179 0.10835 Eigenvalues --- 0.11740 0.13609 0.15339 0.16377 0.21800 Eigenvalues --- 0.28522 0.29695 0.32681 0.33653 0.34591 Eigenvalues --- 0.36723 0.37891 0.39298 0.39777 0.39888 Eigenvalues --- 0.40148 0.40383 0.40552 0.40644 0.40842 Eigenvalues --- 0.44270 0.45082 0.46968 0.48445 0.50371 Eigenvalues --- 0.68942 0.97090 0.98286 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.60657 0.60491 -0.14937 -0.13406 0.11659 D73 R7 D6 D64 D33 1 0.11281 -0.11264 -0.10827 -0.10654 0.10474 RFO step: Lambda0=4.955148545D-08 Lambda=-1.78637355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04054474 RMS(Int)= 0.00075910 Iteration 2 RMS(Cart)= 0.00102033 RMS(Int)= 0.00019132 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00013 0.00000 0.00072 0.00080 2.63361 R2 2.64059 -0.00013 0.00000 -0.00153 -0.00143 2.63915 R3 2.07974 0.00001 0.00000 0.00026 0.00026 2.08000 R4 4.08598 0.00000 0.00000 -0.00618 -0.00623 4.07975 R5 2.08302 -0.00003 0.00000 0.00021 0.00021 2.08323 R6 2.81681 -0.00010 0.00000 -0.00019 -0.00019 2.81662 R7 2.63159 0.00053 0.00000 0.00473 0.00475 2.63633 R8 4.08464 -0.00003 0.00000 0.01227 0.01223 4.09687 R9 2.08330 0.00003 0.00000 -0.00032 -0.00032 2.08298 R10 2.81702 -0.00003 0.00000 0.00073 0.00076 2.81778 R11 2.07998 0.00003 0.00000 -0.00012 -0.00012 2.07986 R12 2.06513 0.00000 0.00000 0.00070 0.00070 2.06583 R13 2.66254 -0.00034 0.00000 -0.00306 -0.00331 2.65923 R14 2.81378 -0.00012 0.00000 0.00072 0.00069 2.81447 R15 2.06551 0.00000 0.00000 -0.00041 -0.00041 2.06511 R16 2.81463 0.00008 0.00000 -0.00032 -0.00035 2.81428 R17 2.12166 0.00001 0.00000 -0.00066 -0.00066 2.12100 R18 2.12754 0.00002 0.00000 0.00054 0.00054 2.12808 R19 2.87745 0.00012 0.00000 0.00185 0.00189 2.87934 R20 2.12049 0.00001 0.00000 0.00051 0.00051 2.12100 R21 2.12844 0.00001 0.00000 -0.00045 -0.00045 2.12800 R22 2.30697 -0.00047 0.00000 -0.00154 -0.00154 2.30543 R23 2.66299 -0.00030 0.00000 -0.00239 -0.00229 2.66070 R24 2.30671 -0.00029 0.00000 -0.00096 -0.00096 2.30575 R25 2.66279 -0.00024 0.00000 -0.00085 -0.00075 2.66204 A1 2.06192 0.00002 0.00000 0.00174 0.00153 2.06346 A2 2.10818 0.00000 0.00000 -0.00149 -0.00139 2.10679 A3 2.10052 -0.00003 0.00000 -0.00001 0.00008 2.10060 A4 1.68986 0.00010 0.00000 0.00302 0.00307 1.69293 A5 2.09613 -0.00008 0.00000 -0.00496 -0.00494 2.09119 A6 2.08612 0.00012 0.00000 0.00885 0.00864 2.09477 A7 1.70790 0.00003 0.00000 0.00271 0.00288 1.71078 A8 1.66291 -0.00014 0.00000 -0.00912 -0.00940 1.65352 A9 2.03149 -0.00004 0.00000 -0.00258 -0.00236 2.02913 A10 1.68400 0.00007 0.00000 0.01058 0.01056 1.69456 A11 2.09226 0.00002 0.00000 0.00231 0.00239 2.09465 A12 2.09888 0.00000 0.00000 -0.00738 -0.00763 2.09124 A13 1.71609 0.00001 0.00000 -0.00803 -0.00787 1.70822 A14 1.65053 -0.00011 0.00000 -0.00107 -0.00124 1.64930 A15 2.02661 -0.00001 0.00000 0.00430 0.00449 2.03110 A16 2.06474 -0.00010 0.00000 -0.00227 -0.00254 2.06221 A17 2.09958 0.00003 0.00000 0.00137 0.00150 2.10108 A18 2.10600 0.00007 0.00000 0.00164 0.00176 2.10776 A19 1.54797 0.00000 0.00000 0.00202 0.00228 1.55024 A20 1.88304 0.00004 0.00000 -0.00520 -0.00578 1.87725 A21 1.73248 -0.00001 0.00000 0.01745 0.01775 1.75023 A22 2.20114 0.00000 0.00000 -0.00011 -0.00016 2.20099 A23 2.10600 0.00002 0.00000 -0.00489 -0.00498 2.10102 A24 1.86809 -0.00004 0.00000 -0.00160 -0.00154 1.86656 A25 1.87171 0.00005 0.00000 0.00672 0.00613 1.87784 A26 1.54579 -0.00003 0.00000 -0.00249 -0.00226 1.54353 A27 1.75976 -0.00001 0.00000 -0.01964 -0.01927 1.74049 A28 2.20308 -0.00003 0.00000 -0.00277 -0.00280 2.20028 A29 1.86672 -0.00002 0.00000 0.00183 0.00185 1.86857 A30 2.09950 0.00004 0.00000 0.00831 0.00824 2.10774 A31 1.91928 -0.00004 0.00000 0.00124 0.00154 1.92081 A32 1.87930 -0.00001 0.00000 -0.00467 -0.00442 1.87489 A33 1.98199 0.00000 0.00000 0.00061 -0.00029 1.98170 A34 1.85642 0.00001 0.00000 0.00191 0.00177 1.85819 A35 1.91779 0.00003 0.00000 0.00098 0.00120 1.91899 A36 1.90440 0.00002 0.00000 -0.00010 0.00021 1.90461 A37 1.98128 -0.00002 0.00000 0.00085 -0.00008 1.98120 A38 1.92389 0.00000 0.00000 -0.00282 -0.00254 1.92136 A39 1.87248 -0.00003 0.00000 0.00229 0.00257 1.87505 A40 1.91953 0.00002 0.00000 -0.00092 -0.00068 1.91884 A41 1.90300 0.00004 0.00000 0.00114 0.00145 1.90445 A42 1.85895 0.00000 0.00000 -0.00049 -0.00063 1.85833 A43 2.35143 0.00009 0.00000 0.00238 0.00244 2.35387 A44 1.90251 0.00011 0.00000 0.00096 0.00083 1.90334 A45 2.02921 -0.00020 0.00000 -0.00334 -0.00327 2.02594 A46 2.35171 0.00006 0.00000 0.00118 0.00124 2.35295 A47 1.90306 0.00000 0.00000 -0.00116 -0.00129 1.90177 A48 2.02837 -0.00006 0.00000 -0.00002 0.00004 2.02841 A49 1.88432 -0.00005 0.00000 0.00007 0.00008 1.88439 D1 -1.15138 0.00009 0.00000 0.00320 0.00344 -1.14794 D2 -2.95266 0.00002 0.00000 -0.00061 -0.00059 -2.95325 D3 0.59454 0.00001 0.00000 -0.00371 -0.00382 0.59072 D4 1.82115 0.00007 0.00000 0.00477 0.00497 1.82612 D5 0.01986 -0.00001 0.00000 0.00096 0.00094 0.02081 D6 -2.71612 -0.00001 0.00000 -0.00214 -0.00229 -2.71841 D7 0.01191 -0.00002 0.00000 -0.01826 -0.01824 -0.00633 D8 2.98302 -0.00003 0.00000 -0.01324 -0.01326 2.96976 D9 -2.96138 0.00000 0.00000 -0.01967 -0.01962 -2.98100 D10 0.00973 -0.00001 0.00000 -0.01465 -0.01464 -0.00491 D11 -3.07719 0.00005 0.00000 0.04219 0.04211 -3.03508 D12 0.97641 0.00004 0.00000 0.04267 0.04266 1.01907 D13 -0.96752 0.00007 0.00000 0.03882 0.03884 -0.92868 D14 -0.95207 0.00000 0.00000 0.03839 0.03839 -0.91368 D15 3.10153 -0.00001 0.00000 0.03887 0.03894 3.14047 D16 1.15760 0.00002 0.00000 0.03502 0.03512 1.19272 D17 1.10060 -0.00006 0.00000 0.03437 0.03455 1.13516 D18 -1.12898 -0.00008 0.00000 0.03485 0.03511 -1.09388 D19 -3.07292 -0.00004 0.00000 0.03099 0.03129 -3.04163 D20 -0.60863 0.00004 0.00000 0.05531 0.05532 -0.55331 D21 -2.77087 0.00003 0.00000 0.05807 0.05823 -2.71264 D22 1.49495 0.00005 0.00000 0.05884 0.05887 1.55381 D23 1.15273 0.00009 0.00000 0.05521 0.05500 1.20773 D24 -1.00950 0.00009 0.00000 0.05797 0.05791 -0.95159 D25 -3.02688 0.00011 0.00000 0.05875 0.05855 -2.96833 D26 2.92395 0.00004 0.00000 0.05299 0.05290 2.97686 D27 0.76172 0.00004 0.00000 0.05575 0.05581 0.81753 D28 -1.25565 0.00006 0.00000 0.05652 0.05645 -1.19921 D29 1.15013 -0.00008 0.00000 -0.00460 -0.00482 1.14531 D30 -1.82033 -0.00007 0.00000 -0.00961 -0.00980 -1.83013 D31 2.95647 -0.00002 0.00000 -0.00696 -0.00696 2.94951 D32 -0.01400 -0.00001 0.00000 -0.01197 -0.01193 -0.02593 D33 -0.58047 0.00001 0.00000 -0.00825 -0.00813 -0.58860 D34 2.73225 0.00002 0.00000 -0.01326 -0.01310 2.71915 D35 -1.03268 0.00005 0.00000 0.04743 0.04747 -0.98521 D36 3.02210 0.00008 0.00000 0.04992 0.05004 3.07214 D37 0.91736 0.00004 0.00000 0.04359 0.04357 0.96093 D38 3.12895 0.00001 0.00000 0.04427 0.04425 -3.10999 D39 0.90055 0.00004 0.00000 0.04676 0.04681 0.94736 D40 -1.20419 0.00000 0.00000 0.04044 0.04035 -1.16385 D41 1.08242 0.00004 0.00000 0.04142 0.04119 1.12360 D42 -1.14598 0.00007 0.00000 0.04391 0.04375 -1.10223 D43 3.03246 0.00003 0.00000 0.03758 0.03729 3.06975 D44 2.67232 0.00006 0.00000 0.06196 0.06182 2.73413 D45 -1.59513 0.00005 0.00000 0.06229 0.06228 -1.53285 D46 0.51539 0.00006 0.00000 0.05928 0.05928 0.57467 D47 0.92276 0.00005 0.00000 0.05157 0.05164 0.97440 D48 2.93850 0.00004 0.00000 0.05190 0.05210 2.99060 D49 -1.23417 0.00005 0.00000 0.04890 0.04910 -1.18507 D50 -0.85034 0.00010 0.00000 0.06040 0.06036 -0.78999 D51 1.16539 0.00008 0.00000 0.06073 0.06082 1.22621 D52 -3.00727 0.00010 0.00000 0.05773 0.05782 -2.94945 D53 0.03303 -0.00001 0.00000 -0.05220 -0.05214 -0.01911 D54 1.79998 -0.00002 0.00000 -0.05135 -0.05148 1.74850 D55 -1.84270 -0.00002 0.00000 -0.03364 -0.03374 -1.87644 D56 -1.74508 -0.00004 0.00000 -0.05061 -0.05039 -1.79547 D57 0.02187 -0.00006 0.00000 -0.04975 -0.04974 -0.02786 D58 2.66238 -0.00005 0.00000 -0.03204 -0.03199 2.63038 D59 1.88326 -0.00002 0.00000 -0.03532 -0.03515 1.84811 D60 -2.63297 -0.00003 0.00000 -0.03447 -0.03450 -2.66746 D61 0.00754 -0.00003 0.00000 -0.01676 -0.01676 -0.00922 D62 -1.20730 0.00003 0.00000 0.01229 0.01195 -1.19534 D63 1.94376 0.00004 0.00000 0.01235 0.01194 1.95570 D64 0.43337 0.00002 0.00000 0.02424 0.02429 0.45767 D65 -2.69875 0.00004 0.00000 0.02430 0.02428 -2.67447 D66 3.12016 0.00000 0.00000 0.01150 0.01164 3.13180 D67 -0.01197 0.00001 0.00000 0.01156 0.01163 -0.00034 D68 1.19781 -0.00002 0.00000 0.01808 0.01839 1.21620 D69 -1.95465 -0.00001 0.00000 0.01678 0.01717 -1.93748 D70 -3.13150 0.00003 0.00000 0.01807 0.01792 -3.11358 D71 -0.00077 0.00003 0.00000 0.01677 0.01670 0.01593 D72 -0.45532 0.00001 0.00000 0.03085 0.03085 -0.42447 D73 2.67541 0.00001 0.00000 0.02955 0.02963 2.70504 D74 0.06207 -0.00011 0.00000 -0.07769 -0.07766 -0.01558 D75 2.22668 -0.00011 0.00000 -0.08147 -0.08157 2.14511 D76 -2.02418 -0.00009 0.00000 -0.08193 -0.08187 -2.10606 D77 -2.09567 -0.00007 0.00000 -0.08050 -0.08038 -2.17604 D78 0.06894 -0.00008 0.00000 -0.08429 -0.08429 -0.01535 D79 2.10126 -0.00005 0.00000 -0.08474 -0.08459 2.01667 D80 2.15843 -0.00011 0.00000 -0.08330 -0.08331 2.07512 D81 -1.96015 -0.00012 0.00000 -0.08708 -0.08722 -2.04737 D82 0.07217 -0.00009 0.00000 -0.08753 -0.08753 -0.01536 D83 0.01146 0.00001 0.00000 -0.00098 -0.00111 0.01035 D84 -3.12264 0.00002 0.00000 -0.00097 -0.00115 -3.12379 D85 -0.00675 -0.00002 0.00000 -0.00949 -0.00935 -0.01609 D86 3.12624 -0.00002 0.00000 -0.01051 -0.01030 3.11594 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.167249 0.001800 NO RMS Displacement 0.040529 0.001200 NO Predicted change in Energy=-1.046407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037918 0.148202 -0.128318 2 6 0 0.264115 -0.084292 0.310900 3 6 0 -0.603830 2.483683 0.175876 4 6 0 -1.484170 1.469518 -0.201928 5 1 0 -1.640819 -0.667195 -0.556279 6 1 0 -2.440211 1.707677 -0.692460 7 6 0 1.273755 0.851466 -1.352191 8 1 0 2.224756 0.499743 -0.943590 9 6 0 0.841416 2.189225 -1.413043 10 1 0 1.386263 3.059128 -1.038025 11 1 0 -0.850993 3.536374 -0.037993 12 1 0 0.704571 -1.090034 0.212080 13 6 0 0.377470 2.243317 1.272539 14 1 0 1.248192 2.944137 1.170331 15 1 0 -0.130578 2.504833 2.242933 16 6 0 0.873579 0.804281 1.340731 17 1 0 1.992563 0.780752 1.256679 18 1 0 0.620044 0.374219 2.350106 19 6 0 0.631908 0.135662 -2.489656 20 6 0 -0.057229 2.304647 -2.594983 21 8 0 0.658843 -1.008706 -2.911610 22 8 0 -0.674943 3.216635 -3.119834 23 8 0 -0.168719 1.042356 -3.210288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.394878 2.714048 0.000000 4 C 1.396580 2.394539 1.395086 0.000000 5 H 1.100687 2.172683 3.396973 2.171553 0.000000 6 H 2.171784 3.395772 2.174508 1.100617 2.509500 7 C 2.708556 2.158909 2.919666 3.051433 3.381501 8 H 3.381314 2.399782 3.631821 3.904696 4.056405 9 C 3.057481 2.911037 2.167973 2.719031 3.880035 10 H 3.895858 3.599986 2.401076 3.386045 4.825016 11 H 3.394527 3.804526 1.102265 2.167876 4.308415 12 H 2.164571 1.102400 3.805875 3.393125 2.504001 13 C 2.890541 2.520984 1.491106 2.497703 3.986118 14 H 3.837974 3.298243 2.151964 3.394614 4.936525 15 H 3.464074 3.254551 2.120646 2.980174 4.492012 16 C 2.498473 1.490490 2.521907 2.895050 3.476505 17 H 3.391482 2.151820 3.287761 3.832702 4.311013 18 H 2.990403 2.120207 3.267260 3.484289 3.826632 19 C 2.892125 2.833155 3.761026 3.389787 3.089954 20 C 3.420006 3.775506 2.829927 2.908662 3.936485 21 O 3.458922 3.375636 4.829461 4.251644 3.309480 22 O 4.300721 4.852616 3.376978 3.495918 4.752774 23 O 3.324689 3.722290 3.705786 3.311058 3.483304 6 7 8 9 10 6 H 0.000000 7 C 3.868060 0.000000 8 H 4.825359 1.093191 0.000000 9 C 3.394143 1.407202 2.233465 0.000000 10 H 4.072805 2.232740 2.694891 1.092807 0.000000 11 H 2.509597 3.667479 4.416046 2.563167 2.496626 12 H 4.305234 2.557409 2.484738 3.662416 4.386686 13 C 3.476702 3.103189 3.371015 2.725898 2.649890 14 H 4.313136 3.277658 3.376004 2.721981 2.215654 15 H 3.819214 4.198892 4.440936 3.796122 3.656875 16 C 3.991390 2.722902 2.671431 3.082592 3.317478 17 H 4.930297 2.707007 2.230261 3.230534 3.290025 18 H 4.516689 3.789737 3.665964 4.183843 4.390360 19 C 3.890895 1.489352 2.249453 2.328114 3.350065 20 C 3.107180 2.329760 3.345479 1.489250 2.253226 21 O 4.680545 2.504026 2.932679 3.536354 4.537260 22 O 3.359356 3.537797 4.530540 2.503608 2.933821 23 O 3.455689 2.360020 3.340819 2.359189 3.347247 11 12 13 14 15 11 H 0.000000 12 H 4.887328 0.000000 13 C 2.213281 3.513232 0.000000 14 H 2.493466 4.181902 1.122387 0.000000 15 H 2.604937 4.212471 1.126130 1.801241 0.000000 16 C 3.512743 2.211526 1.523679 2.179072 2.171215 17 H 4.165987 2.499990 2.178962 2.289494 2.907384 18 H 4.226842 2.592748 2.171064 2.896708 2.261512 19 C 4.446852 2.967656 4.319845 4.654336 5.347126 20 C 2.947102 4.470324 3.892358 4.036169 4.842611 21 O 5.585252 3.125082 5.306781 5.712665 6.287882 22 O 3.103381 5.617126 4.620375 4.709376 5.437120 23 O 4.092564 4.125812 4.672940 4.981388 5.646053 16 17 18 19 20 16 C 0.000000 17 H 1.122383 0.000000 18 H 1.126087 1.801294 0.000000 19 C 3.895808 4.037641 4.845652 0.000000 20 C 4.313623 4.621602 5.351556 2.278267 0.000000 21 O 4.627682 4.728171 5.440555 1.219979 3.404603 22 O 5.302265 5.674768 6.298934 3.405493 1.220149 23 O 4.674916 4.969242 5.655664 1.407981 1.408690 21 22 23 21 O 0.000000 22 O 4.435747 0.000000 23 O 2.231799 2.234263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860685 -0.723494 1.427631 2 6 0 1.314109 -1.357124 0.272133 3 6 0 1.293019 1.356386 0.321906 4 6 0 0.845712 0.672779 1.452775 5 1 0 0.379191 -1.299524 2.232531 6 1 0 0.348461 1.209428 2.275032 7 6 0 -0.277722 -0.700231 -1.029963 8 1 0 0.131800 -1.340007 -1.816121 9 6 0 -0.278828 0.706952 -1.022578 10 1 0 0.151402 1.354690 -1.790408 11 1 0 1.128333 2.442664 0.233218 12 1 0 1.172966 -2.443777 0.151515 13 6 0 2.395883 0.784155 -0.502496 14 1 0 2.347657 1.192743 -1.546759 15 1 0 3.367744 1.145354 -0.062964 16 6 0 2.400440 -0.739058 -0.539925 17 1 0 2.338334 -1.096060 -1.602204 18 1 0 3.381022 -1.115018 -0.133496 19 6 0 -1.463336 -1.139396 -0.242801 20 6 0 -1.471540 1.138856 -0.242345 21 8 0 -1.942731 -2.219306 0.061047 22 8 0 -1.961569 2.216394 0.053535 23 8 0 -2.152881 -0.003270 0.222123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569381 0.8572017 0.6511981 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 468.5668461032 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) = -0.514644008742E-01 A.U. after 13 cycles Convg = 0.4991D-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 0.000451973 -0.000164872 0.000070261 2 6 -0.000147866 -0.000237243 -0.000229519 3 6 -0.000768587 -0.001810824 -0.000553935 4 6 0.001467966 0.002165307 0.000736471 5 1 0.000098547 0.000037449 -0.000115923 6 1 0.000150157 0.000053723 -0.000005425 7 6 0.000406575 -0.001198622 0.000083763 8 1 -0.000180485 -0.000097502 0.000278500 9 6 -0.000806626 0.001333238 0.000175697 10 1 -0.000001089 0.000193367 -0.000467951 11 1 -0.000047176 -0.000124609 0.000136723 12 1 0.000115692 -0.000014646 0.000077793 13 6 -0.000336328 -0.000233967 -0.000348424 14 1 0.000015760 -0.000044052 0.000133545 15 1 0.000064692 -0.000082828 -0.000014769 16 6 -0.000473912 0.000447282 0.000005143 17 1 -0.000003789 -0.000003543 0.000054363 18 1 0.000025648 0.000149340 0.000028305 19 6 0.000104894 0.000185066 0.000125486 20 6 0.000469522 -0.000248170 0.000867216 21 8 0.000342152 -0.001554017 -0.000224769 22 8 -0.000524993 0.000719548 -0.000211306 23 8 -0.000422729 0.000530574 -0.000601245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165307 RMS 0.000572172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002386439 RMS 0.000323240 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 13 14 16 17 21 22 24 25 26 27 28 31 34 35 36 37 39 41 42 43 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 --- -0.08858 0.00122 0.00370 0.00766 0.00905 Eigenvalues --- 0.01012 0.01188 0.01465 0.01780 0.02068 Eigenvalues --- 0.02251 0.02617 0.02691 0.03064 0.03094 Eigenvalues --- 0.03379 0.03431 0.03546 0.03726 0.03773 Eigenvalues --- 0.03893 0.04214 0.04388 0.04444 0.05055 Eigenvalues --- 0.05917 0.06277 0.06596 0.06897 0.07298 Eigenvalues --- 0.07945 0.09691 0.09831 0.10188 0.10827 Eigenvalues --- 0.11733 0.13580 0.15341 0.16264 0.21802 Eigenvalues --- 0.28561 0.29664 0.32716 0.33587 0.34603 Eigenvalues --- 0.36788 0.37983 0.39339 0.39790 0.39888 Eigenvalues --- 0.40148 0.40397 0.40567 0.40645 0.40839 Eigenvalues --- 0.44345 0.45073 0.47177 0.48376 0.50638 Eigenvalues --- 0.68837 0.97116 0.98431 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.60854 -0.60146 0.14752 0.12944 -0.11778 R7 D64 D6 D73 D33 1 0.11733 0.11271 0.11200 -0.10924 -0.10271 RFO step: Lambda0=2.343369792D-08 Lambda=-8.14101268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01239784 RMS(Int)= 0.00005926 Iteration 2 RMS(Cart)= 0.00008357 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00055 0.00000 -0.00136 -0.00135 2.63226 R2 2.63915 0.00044 0.00000 0.00147 0.00148 2.64063 R3 2.08000 -0.00004 0.00000 -0.00011 -0.00011 2.07989 R4 4.07975 -0.00027 0.00000 0.00534 0.00534 4.08508 R5 2.08323 0.00005 0.00000 -0.00006 -0.00006 2.08317 R6 2.81662 0.00002 0.00000 0.00010 0.00010 2.81672 R7 2.63633 -0.00239 0.00000 -0.00443 -0.00444 2.63189 R8 4.09687 -0.00028 0.00000 -0.00979 -0.00979 4.08708 R9 2.08298 -0.00013 0.00000 0.00018 0.00018 2.08316 R10 2.81778 -0.00037 0.00000 -0.00133 -0.00132 2.81646 R11 2.07986 -0.00012 0.00000 0.00003 0.00003 2.07989 R12 2.06583 -0.00002 0.00000 -0.00051 -0.00051 2.06532 R13 2.65923 0.00126 0.00000 0.00283 0.00281 2.66204 R14 2.81447 0.00046 0.00000 -0.00001 -0.00002 2.81445 R15 2.06511 -0.00001 0.00000 0.00016 0.00016 2.06527 R16 2.81428 -0.00032 0.00000 -0.00033 -0.00033 2.81395 R17 2.12100 -0.00003 0.00000 0.00010 0.00010 2.12111 R18 2.12808 -0.00006 0.00000 -0.00001 -0.00001 2.12807 R19 2.87934 -0.00038 0.00000 -0.00159 -0.00158 2.87775 R20 2.12100 -0.00001 0.00000 0.00011 0.00011 2.12111 R21 2.12800 -0.00004 0.00000 0.00005 0.00005 2.12805 R22 2.30543 0.00154 0.00000 0.00120 0.00120 2.30663 R23 2.66070 0.00118 0.00000 0.00189 0.00190 2.66260 R24 2.30575 0.00089 0.00000 0.00087 0.00087 2.30661 R25 2.66204 0.00065 0.00000 0.00064 0.00065 2.66268 A1 2.06346 -0.00011 0.00000 -0.00022 -0.00023 2.06323 A2 2.10679 0.00002 0.00000 0.00042 0.00042 2.10721 A3 2.10060 0.00010 0.00000 -0.00047 -0.00047 2.10013 A4 1.69293 -0.00033 0.00000 -0.00521 -0.00521 1.68773 A5 2.09119 0.00028 0.00000 0.00293 0.00292 2.09411 A6 2.09477 -0.00038 0.00000 -0.00157 -0.00157 2.09319 A7 1.71078 -0.00009 0.00000 0.00020 0.00022 1.71101 A8 1.65352 0.00041 0.00000 0.00213 0.00209 1.65561 A9 2.02913 0.00010 0.00000 -0.00020 -0.00019 2.02894 A10 1.69456 -0.00015 0.00000 -0.00610 -0.00611 1.68845 A11 2.09465 -0.00006 0.00000 -0.00072 -0.00071 2.09394 A12 2.09124 0.00000 0.00000 0.00178 0.00177 2.09302 A13 1.70822 -0.00010 0.00000 0.00276 0.00279 1.71100 A14 1.64930 0.00037 0.00000 0.00562 0.00561 1.65491 A15 2.03110 0.00001 0.00000 -0.00183 -0.00183 2.02926 A16 2.06221 0.00041 0.00000 0.00128 0.00126 2.06347 A17 2.10108 -0.00010 0.00000 -0.00112 -0.00111 2.09997 A18 2.10776 -0.00029 0.00000 -0.00063 -0.00063 2.10714 A19 1.55024 0.00000 0.00000 -0.00398 -0.00395 1.54630 A20 1.87725 -0.00019 0.00000 0.00031 0.00026 1.87751 A21 1.75023 0.00011 0.00000 -0.00338 -0.00336 1.74687 A22 2.20099 -0.00001 0.00000 0.00052 0.00051 2.20149 A23 2.10102 -0.00003 0.00000 0.00235 0.00233 2.10336 A24 1.86656 0.00007 0.00000 0.00080 0.00080 1.86735 A25 1.87784 -0.00016 0.00000 -0.00015 -0.00020 1.87763 A26 1.54353 0.00012 0.00000 0.00272 0.00274 1.54627 A27 1.74049 -0.00004 0.00000 0.00443 0.00447 1.74496 A28 2.20028 0.00007 0.00000 0.00189 0.00189 2.20216 A29 1.86857 0.00010 0.00000 -0.00104 -0.00105 1.86752 A30 2.10774 -0.00015 0.00000 -0.00439 -0.00440 2.10334 A31 1.92081 0.00007 0.00000 0.00049 0.00050 1.92132 A32 1.87489 -0.00001 0.00000 0.00069 0.00069 1.87558 A33 1.98170 0.00011 0.00000 0.00023 0.00020 1.98190 A34 1.85819 0.00000 0.00000 -0.00050 -0.00050 1.85769 A35 1.91899 -0.00006 0.00000 -0.00003 -0.00003 1.91896 A36 1.90461 -0.00011 0.00000 -0.00094 -0.00092 1.90369 A37 1.98120 -0.00001 0.00000 0.00113 0.00109 1.98230 A38 1.92136 0.00000 0.00000 -0.00027 -0.00026 1.92109 A39 1.87505 0.00012 0.00000 0.00047 0.00049 1.87554 A40 1.91884 0.00003 0.00000 0.00002 0.00003 1.91887 A41 1.90445 -0.00012 0.00000 -0.00081 -0.00079 1.90366 A42 1.85833 -0.00002 0.00000 -0.00066 -0.00066 1.85766 A43 2.35387 -0.00031 0.00000 -0.00208 -0.00207 2.35181 A44 1.90334 -0.00041 0.00000 -0.00061 -0.00063 1.90271 A45 2.02594 0.00072 0.00000 0.00268 0.00269 2.02863 A46 2.35295 -0.00018 0.00000 -0.00093 -0.00092 2.35203 A47 1.90177 0.00006 0.00000 0.00105 0.00104 1.90281 A48 2.02841 0.00012 0.00000 -0.00011 -0.00011 2.02830 A49 1.88439 0.00018 0.00000 -0.00006 -0.00006 1.88433 D1 -1.14794 -0.00031 0.00000 -0.00301 -0.00298 -1.15092 D2 -2.95325 -0.00008 0.00000 -0.00080 -0.00078 -2.95403 D3 0.59072 -0.00011 0.00000 -0.00402 -0.00402 0.58670 D4 1.82612 -0.00025 0.00000 -0.00493 -0.00491 1.82121 D5 0.02081 -0.00001 0.00000 -0.00271 -0.00271 0.01810 D6 -2.71841 -0.00005 0.00000 -0.00594 -0.00595 -2.72436 D7 -0.00633 0.00001 0.00000 0.00641 0.00642 0.00008 D8 2.96976 0.00006 0.00000 0.00318 0.00317 2.97294 D9 -2.98100 -0.00004 0.00000 0.00823 0.00825 -2.97276 D10 -0.00491 0.00000 0.00000 0.00500 0.00500 0.00010 D11 -3.03508 -0.00017 0.00000 -0.01338 -0.01338 -3.04846 D12 1.01907 -0.00013 0.00000 -0.01248 -0.01247 1.00660 D13 -0.92868 -0.00019 0.00000 -0.01206 -0.01204 -0.94072 D14 -0.91368 0.00002 0.00000 -0.01155 -0.01155 -0.92524 D15 3.14047 0.00007 0.00000 -0.01065 -0.01065 3.12983 D16 1.19272 0.00000 0.00000 -0.01023 -0.01022 1.18250 D17 1.13516 0.00020 0.00000 -0.01130 -0.01129 1.12387 D18 -1.09388 0.00024 0.00000 -0.01040 -0.01038 -1.10426 D19 -3.04163 0.00017 0.00000 -0.00997 -0.00995 -3.05158 D20 -0.55331 0.00014 0.00000 -0.00711 -0.00711 -0.56042 D21 -2.71264 0.00011 0.00000 -0.00775 -0.00774 -2.72038 D22 1.55381 0.00006 0.00000 -0.00709 -0.00709 1.54673 D23 1.20773 -0.00007 0.00000 -0.01223 -0.01225 1.19548 D24 -0.95159 -0.00010 0.00000 -0.01287 -0.01288 -0.96448 D25 -2.96833 -0.00015 0.00000 -0.01221 -0.01223 -2.98056 D26 2.97686 0.00006 0.00000 -0.01094 -0.01095 2.96591 D27 0.81753 0.00003 0.00000 -0.01158 -0.01158 0.80595 D28 -1.19921 -0.00002 0.00000 -0.01092 -0.01092 -1.21013 D29 1.14531 0.00031 0.00000 0.00413 0.00410 1.14941 D30 -1.83013 0.00025 0.00000 0.00742 0.00741 -1.82272 D31 2.94951 0.00008 0.00000 0.00342 0.00341 2.95292 D32 -0.02593 0.00002 0.00000 0.00671 0.00672 -0.01921 D33 -0.58860 -0.00004 0.00000 0.00081 0.00081 -0.58779 D34 2.71915 -0.00010 0.00000 0.00410 0.00412 2.72327 D35 -0.98521 -0.00014 0.00000 -0.01653 -0.01652 -1.00173 D36 3.07214 -0.00022 0.00000 -0.01955 -0.01954 3.05260 D37 0.96093 -0.00009 0.00000 -0.01590 -0.01590 0.94503 D38 -3.10999 -0.00002 0.00000 -0.01497 -0.01496 -3.12495 D39 0.94736 -0.00011 0.00000 -0.01799 -0.01798 0.92938 D40 -1.16385 0.00002 0.00000 -0.01434 -0.01434 -1.17819 D41 1.12360 -0.00009 0.00000 -0.01465 -0.01466 1.10894 D42 -1.10223 -0.00017 0.00000 -0.01767 -0.01768 -1.11991 D43 3.06975 -0.00005 0.00000 -0.01402 -0.01404 3.05570 D44 2.73413 0.00006 0.00000 -0.01119 -0.01119 2.72294 D45 -1.53285 0.00009 0.00000 -0.01114 -0.01114 -1.54399 D46 0.57467 0.00000 0.00000 -0.01170 -0.01169 0.56298 D47 0.97440 0.00001 0.00000 -0.00777 -0.00776 0.96664 D48 2.99060 0.00004 0.00000 -0.00772 -0.00770 2.98289 D49 -1.18507 -0.00004 0.00000 -0.00828 -0.00825 -1.19332 D50 -0.78999 -0.00007 0.00000 -0.01349 -0.01349 -0.80348 D51 1.22621 -0.00004 0.00000 -0.01345 -0.01344 1.21277 D52 -2.94945 -0.00012 0.00000 -0.01400 -0.01399 -2.96344 D53 -0.01911 -0.00004 0.00000 0.01641 0.01643 -0.00268 D54 1.74850 0.00003 0.00000 0.02078 0.02078 1.76928 D55 -1.87644 0.00003 0.00000 0.01192 0.01191 -1.86453 D56 -1.79547 0.00011 0.00000 0.02118 0.02121 -1.77427 D57 -0.02786 0.00018 0.00000 0.02555 0.02556 -0.00230 D58 2.63038 0.00018 0.00000 0.01669 0.01669 2.64707 D59 1.84811 0.00004 0.00000 0.01306 0.01308 1.86119 D60 -2.66746 0.00011 0.00000 0.01743 0.01743 -2.65003 D61 -0.00922 0.00011 0.00000 0.00856 0.00857 -0.00065 D62 -1.19534 -0.00011 0.00000 -0.00635 -0.00639 -1.20173 D63 1.95570 -0.00017 0.00000 -0.00587 -0.00591 1.94979 D64 0.45767 -0.00005 0.00000 -0.01255 -0.01255 0.44512 D65 -2.67447 -0.00011 0.00000 -0.01207 -0.01207 -2.68654 D66 3.13180 0.00002 0.00000 -0.00558 -0.00557 3.12623 D67 -0.00034 -0.00004 0.00000 -0.00510 -0.00509 -0.00543 D68 1.21620 0.00003 0.00000 -0.01159 -0.01155 1.20464 D69 -1.93748 0.00001 0.00000 -0.01067 -0.01063 -1.94811 D70 -3.11358 -0.00013 0.00000 -0.01029 -0.01031 -3.12390 D71 0.01593 -0.00015 0.00000 -0.00938 -0.00939 0.00654 D72 -0.42447 -0.00006 0.00000 -0.01656 -0.01655 -0.44102 D73 2.70504 -0.00008 0.00000 -0.01565 -0.01563 2.68942 D74 -0.01558 0.00007 0.00000 0.01404 0.01404 -0.00154 D75 2.14511 0.00009 0.00000 0.01452 0.01451 2.15963 D76 -2.10606 0.00001 0.00000 0.01327 0.01327 -2.09279 D77 -2.17604 -0.00005 0.00000 0.01325 0.01326 -2.16279 D78 -0.01535 -0.00004 0.00000 0.01373 0.01373 -0.00162 D79 2.01667 -0.00011 0.00000 0.01248 0.01248 2.02915 D80 2.07512 0.00005 0.00000 0.01441 0.01441 2.08953 D81 -2.04737 0.00006 0.00000 0.01489 0.01488 -2.03249 D82 -0.01536 -0.00001 0.00000 0.01364 0.01364 -0.00172 D83 0.01035 -0.00006 0.00000 -0.00081 -0.00082 0.00953 D84 -3.12379 -0.00010 0.00000 -0.00040 -0.00042 -3.12420 D85 -0.01609 0.00012 0.00000 0.00614 0.00616 -0.00994 D86 3.11594 0.00011 0.00000 0.00685 0.00688 3.12283 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.061209 0.001800 NO RMS Displacement 0.012398 0.001200 NO Predicted change in Energy=-4.119293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036732 0.154434 -0.135887 2 6 0 0.261341 -0.085479 0.308759 3 6 0 -0.596653 2.486783 0.180030 4 6 0 -1.478252 1.478558 -0.202044 5 1 0 -1.639482 -0.655003 -0.575082 6 1 0 -2.432281 1.722224 -0.693823 7 6 0 1.274958 0.857607 -1.351440 8 1 0 2.223948 0.512989 -0.932948 9 6 0 0.832139 2.193287 -1.416866 10 1 0 1.374487 3.071077 -1.056646 11 1 0 -0.843328 3.541283 -0.025839 12 1 0 0.701552 -1.090994 0.206934 13 6 0 0.385506 2.240489 1.273654 14 1 0 1.262720 2.932582 1.166985 15 1 0 -0.116210 2.509355 2.245328 16 6 0 0.867667 0.797762 1.345083 17 1 0 1.987268 0.764237 1.272630 18 1 0 0.600573 0.369956 2.351948 19 6 0 0.642543 0.133216 -2.488742 20 6 0 -0.073047 2.294673 -2.594876 21 8 0 0.685427 -1.012218 -2.908320 22 8 0 -0.707334 3.197873 -3.116210 23 8 0 -0.168744 1.030935 -3.210651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392932 0.000000 3 C 2.394436 2.714637 0.000000 4 C 1.397362 2.394433 1.392736 0.000000 5 H 1.100631 2.172247 3.395365 2.171919 0.000000 6 H 2.171823 3.395373 2.172027 1.100633 2.508752 7 C 2.704798 2.161733 2.915912 3.047435 3.374119 8 H 3.375782 2.398297 3.618062 3.895231 4.051958 9 C 3.048033 2.914852 2.162791 2.706388 3.863970 10 H 3.894686 3.614868 2.399199 3.377066 4.816594 11 H 3.394151 3.806002 1.102362 2.165413 4.306315 12 H 2.165699 1.102368 3.806120 3.394320 2.506407 13 C 2.891573 2.521224 1.490406 2.496361 3.987766 14 H 3.834457 3.293631 2.151763 3.391365 4.932376 15 H 3.473211 3.259756 2.120564 2.984515 4.504246 16 C 2.496773 1.490542 2.520788 2.891439 3.476112 17 H 3.391218 2.151718 3.292049 3.833373 4.310638 18 H 2.986057 2.120642 3.260603 3.474678 3.825688 19 C 2.890734 2.831810 3.767921 3.396572 3.080749 20 C 3.399402 3.769354 2.830401 2.892453 3.903059 21 O 3.466020 3.374654 4.839901 4.267247 3.313126 22 O 4.272394 4.842431 3.373885 3.470263 4.708597 23 O 3.312979 3.717202 3.714743 3.311629 3.457120 6 7 8 9 10 6 H 0.000000 7 C 3.863114 0.000000 8 H 4.816628 1.092922 0.000000 9 C 3.376556 1.408691 2.234884 0.000000 10 H 4.054939 2.235232 2.698277 1.092893 0.000000 11 H 2.505983 3.666944 4.404724 2.561101 2.490453 12 H 4.306561 2.560151 2.487928 3.666099 4.401399 13 C 3.475556 3.097517 3.351600 2.727748 2.664255 14 H 4.310523 3.263149 3.344863 2.721809 2.230741 15 H 3.823921 4.195279 4.423037 3.796173 3.666161 16 C 3.987659 2.727766 2.666462 3.094691 3.345613 17 H 4.931237 2.720634 2.232424 3.257283 3.335047 18 H 4.505947 3.795745 3.666926 4.193103 4.417410 19 C 3.898874 1.489344 2.250681 2.329970 3.349279 20 C 3.083453 2.329895 3.348520 1.489077 2.250402 21 O 4.701199 2.503531 2.931792 3.538534 4.536166 22 O 3.319781 3.538466 4.535157 2.503386 2.931187 23 O 3.454837 2.360293 3.343826 2.360189 3.344171 11 12 13 14 15 11 H 0.000000 12 H 4.888644 0.000000 13 C 2.211511 3.512344 0.000000 14 H 2.495754 4.174419 1.122442 0.000000 15 H 2.598418 4.217381 1.126125 1.800942 0.000000 16 C 3.511957 2.211420 1.522841 2.178358 2.169794 17 H 4.172564 2.496129 2.178294 2.288635 2.901069 18 H 4.218536 2.597240 2.169762 2.899936 2.258800 19 C 4.459667 2.961223 4.319988 4.646010 5.350996 20 C 2.957587 4.462385 3.895989 4.042623 4.845155 21 O 5.601800 3.116292 5.306503 5.701125 6.293186 22 O 3.112365 5.605589 4.624045 4.721996 5.437791 23 O 4.110953 4.115809 4.677521 4.982875 5.652981 16 17 18 19 20 16 C 0.000000 17 H 1.122444 0.000000 18 H 1.126114 1.800918 0.000000 19 C 3.897501 4.044057 4.846657 0.000000 20 C 4.318444 4.641630 5.350641 2.279305 0.000000 21 O 4.626087 4.725562 5.439487 1.220616 3.407206 22 O 5.305120 5.696085 6.293527 3.407053 1.220607 23 O 4.677951 4.981900 5.654312 1.408985 1.409031 21 22 23 21 O 0.000000 22 O 4.439354 0.000000 23 O 2.235058 2.234864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846207 -0.702049 1.434185 2 6 0 1.304667 -1.357832 0.293999 3 6 0 1.302609 1.356797 0.300090 4 6 0 0.845258 0.695309 1.437182 5 1 0 0.349097 -1.259893 2.242319 6 1 0 0.347424 1.248853 2.247825 7 6 0 -0.277334 -0.704084 -1.026219 8 1 0 0.141546 -1.348352 -1.803353 9 6 0 -0.276928 0.704607 -1.025570 10 1 0 0.143894 1.349923 -1.800741 11 1 0 1.151226 2.443839 0.197005 12 1 0 1.155878 -2.444791 0.186304 13 6 0 2.401651 0.763796 -0.513400 14 1 0 2.353229 1.149721 -1.566297 15 1 0 3.375828 1.130833 -0.083959 16 6 0 2.402054 -0.759039 -0.517729 17 1 0 2.352128 -1.138905 -1.572760 18 1 0 3.377163 -1.127952 -0.092054 19 6 0 -1.467122 -1.139329 -0.243205 20 6 0 -1.466703 1.139975 -0.243113 21 8 0 -1.949593 -2.219390 0.057785 22 8 0 -1.949913 2.219965 0.056906 23 8 0 -2.154689 0.000402 0.218859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578944 0.8581396 0.6509110 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 468.6281714836 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) = -0.515041894182E-01 A.U. after 14 cycles Convg = 0.4522D-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 -0.000130271 0.000055678 0.000026289 2 6 0.000048954 -0.000010637 0.000016814 3 6 0.000080187 0.000193254 0.000045321 4 6 -0.000206014 -0.000249692 -0.000086045 5 1 -0.000006476 0.000004183 0.000002653 6 1 -0.000007506 -0.000009154 -0.000018435 7 6 -0.000020297 0.000287573 -0.000082216 8 1 0.000015069 -0.000008263 -0.000009175 9 6 0.000069770 -0.000243985 -0.000011841 10 1 0.000045493 -0.000016487 -0.000018683 11 1 0.000001832 0.000017554 0.000015444 12 1 -0.000017114 -0.000011792 0.000009498 13 6 0.000047810 0.000055263 0.000046214 14 1 0.000002539 -0.000001821 0.000011503 15 1 -0.000008888 0.000014942 -0.000004013 16 6 0.000063646 -0.000092190 0.000045022 17 1 0.000006601 -0.000000549 0.000003572 18 1 -0.000002679 -0.000015220 -0.000000421 19 6 -0.000008580 -0.000025269 0.000021174 20 6 -0.000010928 0.000026814 -0.000117588 21 8 -0.000017398 0.000134122 0.000015091 22 8 -0.000001448 -0.000064459 0.000052904 23 8 0.000055699 -0.000039866 0.000036919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287573 RMS 0.000077163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281088 RMS 0.000039770 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 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08867 -0.00003 0.00384 0.00812 0.00864 Eigenvalues --- 0.00985 0.01211 0.01513 0.01810 0.02071 Eigenvalues --- 0.02266 0.02614 0.02682 0.03094 0.03211 Eigenvalues --- 0.03403 0.03450 0.03550 0.03723 0.03774 Eigenvalues --- 0.03893 0.04250 0.04379 0.04478 0.05125 Eigenvalues --- 0.05917 0.06276 0.06600 0.06921 0.07302 Eigenvalues --- 0.07958 0.09712 0.09886 0.10187 0.10843 Eigenvalues --- 0.11747 0.13595 0.15354 0.16329 0.21874 Eigenvalues --- 0.28616 0.29708 0.32819 0.33655 0.34706 Eigenvalues --- 0.36853 0.38135 0.39377 0.39814 0.39888 Eigenvalues --- 0.40151 0.40418 0.40603 0.40648 0.40846 Eigenvalues --- 0.44418 0.45092 0.47420 0.48399 0.50939 Eigenvalues --- 0.68889 0.97156 0.98657 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 -0.60347 -0.60243 0.14711 0.13076 -0.11757 R7 D6 D64 D73 D33 1 0.11654 0.11529 0.11250 -0.11230 -0.10266 RFO step: Lambda0=6.731363147D-08 Lambda=-4.20057756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11104837 RMS(Int)= 0.03914747 Iteration 2 RMS(Cart)= 0.03538252 RMS(Int)= 0.00298153 Iteration 3 RMS(Cart)= 0.00134039 RMS(Int)= 0.00271058 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00271058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 0.00013 0.00000 0.01140 0.01174 2.64400 R2 2.64063 -0.00008 0.00000 -0.00816 -0.00697 2.63366 R3 2.07989 0.00000 0.00000 -0.00067 -0.00067 2.07922 R4 4.08508 0.00011 0.00000 0.03137 0.03071 4.11580 R5 2.08317 0.00000 0.00000 -0.00104 -0.00104 2.08213 R6 2.81672 0.00002 0.00000 -0.00105 -0.00087 2.81584 R7 2.63189 0.00028 0.00000 0.02416 0.02491 2.65680 R8 4.08708 0.00009 0.00000 -0.03411 -0.03465 4.05243 R9 2.08316 0.00001 0.00000 0.00121 0.00121 2.08437 R10 2.81646 0.00009 0.00000 0.01100 0.01139 2.82785 R11 2.07989 0.00001 0.00000 -0.00005 -0.00005 2.07984 R12 2.06532 0.00001 0.00000 0.00052 0.00052 2.06584 R13 2.66204 -0.00020 0.00000 -0.01232 -0.01601 2.64603 R14 2.81445 -0.00006 0.00000 -0.00840 -0.00885 2.80560 R15 2.06527 0.00000 0.00000 0.00364 0.00364 2.06891 R16 2.81395 0.00004 0.00000 0.01198 0.01138 2.82533 R17 2.12111 0.00000 0.00000 0.00200 0.00200 2.12311 R18 2.12807 0.00000 0.00000 -0.00378 -0.00378 2.12429 R19 2.87775 0.00007 0.00000 0.00749 0.00830 2.88605 R20 2.12111 0.00001 0.00000 -0.00368 -0.00368 2.11743 R21 2.12805 0.00001 0.00000 0.00145 0.00145 2.12950 R22 2.30663 -0.00013 0.00000 -0.00335 -0.00335 2.30328 R23 2.66260 -0.00010 0.00000 -0.00269 -0.00120 2.66139 R24 2.30661 -0.00007 0.00000 -0.00280 -0.00280 2.30381 R25 2.66268 -0.00006 0.00000 -0.00433 -0.00292 2.65976 A1 2.06323 0.00002 0.00000 -0.00447 -0.00807 2.05516 A2 2.10721 0.00000 0.00000 0.00149 0.00321 2.11042 A3 2.10013 -0.00002 0.00000 0.00305 0.00494 2.10507 A4 1.68773 0.00001 0.00000 0.01120 0.01305 1.70078 A5 2.09411 -0.00002 0.00000 0.00676 0.00750 2.10161 A6 2.09319 0.00004 0.00000 -0.02710 -0.03226 2.06094 A7 1.71101 0.00002 0.00000 -0.00773 -0.00743 1.70358 A8 1.65561 -0.00002 0.00000 0.03150 0.02919 1.68479 A9 2.02894 -0.00002 0.00000 0.00668 0.01059 2.03952 A10 1.68845 0.00001 0.00000 0.00469 0.00671 1.69516 A11 2.09394 0.00000 0.00000 -0.01079 -0.01048 2.08346 A12 2.09302 0.00001 0.00000 0.03070 0.02628 2.11930 A13 1.71100 0.00001 0.00000 0.03519 0.03588 1.74689 A14 1.65491 -0.00001 0.00000 -0.03799 -0.04115 1.61376 A15 2.02926 -0.00001 0.00000 -0.02062 -0.01617 2.01309 A16 2.06347 -0.00005 0.00000 -0.00031 -0.00340 2.06007 A17 2.09997 0.00001 0.00000 0.00430 0.00587 2.10584 A18 2.10714 0.00004 0.00000 -0.00372 -0.00216 2.10497 A19 1.54630 0.00000 0.00000 0.00750 0.00858 1.55488 A20 1.87751 0.00003 0.00000 0.03179 0.02714 1.90465 A21 1.74687 -0.00003 0.00000 -0.06056 -0.05744 1.68943 A22 2.20149 0.00001 0.00000 0.00411 0.00286 2.20436 A23 2.10336 -0.00001 0.00000 0.00146 0.00171 2.10507 A24 1.86735 0.00000 0.00000 0.00232 0.00333 1.87068 A25 1.87763 0.00002 0.00000 -0.02873 -0.03398 1.84365 A26 1.54627 0.00001 0.00000 0.02185 0.02362 1.56989 A27 1.74496 -0.00002 0.00000 0.06655 0.06941 1.81438 A28 2.20216 -0.00002 0.00000 -0.01622 -0.01752 2.18464 A29 1.86752 0.00001 0.00000 0.00008 0.00147 1.86899 A30 2.10334 0.00001 0.00000 -0.01217 -0.01382 2.08952 A31 1.92132 0.00001 0.00000 -0.01019 -0.00641 1.91491 A32 1.87558 -0.00001 0.00000 0.01613 0.02145 1.89703 A33 1.98190 -0.00001 0.00000 0.00316 -0.01217 1.96973 A34 1.85769 -0.00001 0.00000 -0.00445 -0.00667 1.85102 A35 1.91896 -0.00001 0.00000 -0.01279 -0.00829 1.91066 A36 1.90369 0.00002 0.00000 0.00860 0.01300 1.91669 A37 1.98230 -0.00002 0.00000 -0.00829 -0.02385 1.95844 A38 1.92109 0.00001 0.00000 0.01732 0.02314 1.94423 A39 1.87554 -0.00001 0.00000 -0.01741 -0.01386 1.86168 A40 1.91887 -0.00001 0.00000 0.00068 0.00569 1.92456 A41 1.90366 0.00002 0.00000 0.00131 0.00517 1.90883 A42 1.85766 0.00000 0.00000 0.00682 0.00457 1.86223 A43 2.35181 0.00002 0.00000 0.00676 0.00751 2.35931 A44 1.90271 0.00004 0.00000 0.00213 0.00063 1.90335 A45 2.02863 -0.00006 0.00000 -0.00886 -0.00811 2.02052 A46 2.35203 0.00001 0.00000 -0.00124 -0.00041 2.35162 A47 1.90281 -0.00002 0.00000 -0.00500 -0.00669 1.89612 A48 2.02830 0.00000 0.00000 0.00632 0.00715 2.03545 A49 1.88433 -0.00003 0.00000 0.00053 0.00096 1.88529 D1 -1.15092 0.00004 0.00000 0.00823 0.00938 -1.14154 D2 -2.95403 0.00001 0.00000 0.00868 0.00802 -2.94601 D3 0.58670 0.00003 0.00000 0.04611 0.04368 0.63038 D4 1.82121 0.00002 0.00000 0.00894 0.01041 1.83162 D5 0.01810 -0.00001 0.00000 0.00939 0.00905 0.02714 D6 -2.72436 0.00001 0.00000 0.04682 0.04471 -2.67964 D7 0.00008 -0.00001 0.00000 0.06175 0.06151 0.06159 D8 2.97294 -0.00002 0.00000 0.06318 0.06332 3.03625 D9 -2.97276 0.00001 0.00000 0.06120 0.06065 -2.91211 D10 0.00010 0.00000 0.00000 0.06263 0.06246 0.06256 D11 -3.04846 0.00002 0.00000 -0.10790 -0.10899 3.12573 D12 1.00660 0.00000 0.00000 -0.12194 -0.12191 0.88469 D13 -0.94072 0.00000 0.00000 -0.10966 -0.10961 -1.05033 D14 -0.92524 0.00000 0.00000 -0.09997 -0.09983 -1.02506 D15 3.12983 -0.00001 0.00000 -0.11401 -0.11274 3.01709 D16 1.18250 -0.00001 0.00000 -0.10173 -0.10044 1.08207 D17 1.12387 -0.00002 0.00000 -0.08804 -0.08426 1.03960 D18 -1.10426 -0.00004 0.00000 -0.10208 -0.09718 -1.20144 D19 -3.05158 -0.00004 0.00000 -0.08980 -0.08488 -3.13646 D20 -0.56042 -0.00003 0.00000 -0.24937 -0.24818 -0.80860 D21 -2.72038 -0.00002 0.00000 -0.25752 -0.25567 -2.97605 D22 1.54673 -0.00001 0.00000 -0.26501 -0.26536 1.28137 D23 1.19548 -0.00002 0.00000 -0.22258 -0.22277 0.97271 D24 -0.96448 0.00000 0.00000 -0.23073 -0.23027 -1.19474 D25 -2.98056 0.00000 0.00000 -0.23821 -0.23995 3.06268 D26 2.96591 0.00000 0.00000 -0.21369 -0.21354 2.75237 D27 0.80595 0.00001 0.00000 -0.22184 -0.22104 0.58491 D28 -1.21013 0.00001 0.00000 -0.22932 -0.23072 -1.44085 D29 1.14941 -0.00002 0.00000 -0.00331 -0.00481 1.14460 D30 -1.82272 -0.00001 0.00000 -0.00556 -0.00743 -1.83015 D31 2.95292 0.00000 0.00000 0.03845 0.03894 2.99186 D32 -0.01921 0.00001 0.00000 0.03620 0.03632 0.01711 D33 -0.58779 -0.00001 0.00000 0.03180 0.03414 -0.55365 D34 2.72327 0.00001 0.00000 0.02956 0.03152 2.75479 D35 -1.00173 -0.00001 0.00000 -0.11923 -0.11948 -1.12121 D36 3.05260 0.00001 0.00000 -0.10405 -0.10228 2.95032 D37 0.94503 0.00000 0.00000 -0.10088 -0.10143 0.84361 D38 -3.12495 -0.00001 0.00000 -0.11714 -0.11897 3.03926 D39 0.92938 0.00000 0.00000 -0.10196 -0.10178 0.82760 D40 -1.17819 -0.00001 0.00000 -0.09878 -0.10092 -1.27911 D41 1.10894 0.00000 0.00000 -0.09424 -0.09918 1.00976 D42 -1.11991 0.00001 0.00000 -0.07906 -0.08199 -1.20190 D43 3.05570 0.00001 0.00000 -0.07589 -0.08113 2.97457 D44 2.72294 0.00000 0.00000 -0.25802 -0.26012 2.46282 D45 -1.54399 0.00000 0.00000 -0.25967 -0.25953 -1.80352 D46 0.56298 0.00001 0.00000 -0.23569 -0.23589 0.32709 D47 0.96664 0.00000 0.00000 -0.24661 -0.24724 0.71940 D48 2.98289 0.00000 0.00000 -0.24827 -0.24665 2.73624 D49 -1.19332 0.00001 0.00000 -0.22429 -0.22301 -1.41633 D50 -0.80348 0.00000 0.00000 -0.26279 -0.26397 -1.06744 D51 1.21277 0.00000 0.00000 -0.26445 -0.26338 0.94940 D52 -2.96344 0.00001 0.00000 -0.24047 -0.23974 3.08001 D53 -0.00268 0.00001 0.00000 0.14214 0.14168 0.13899 D54 1.76928 0.00002 0.00000 0.14014 0.13783 1.90711 D55 -1.86453 0.00002 0.00000 0.07894 0.07727 -1.78726 D56 -1.77427 -0.00002 0.00000 0.10452 0.10640 -1.66787 D57 -0.00230 0.00000 0.00000 0.10253 0.10255 0.10024 D58 2.64707 -0.00001 0.00000 0.04133 0.04199 2.68907 D59 1.86119 -0.00001 0.00000 0.08800 0.08928 1.95047 D60 -2.65003 0.00001 0.00000 0.08600 0.08543 -2.56460 D61 -0.00065 0.00000 0.00000 0.02480 0.02488 0.02422 D62 -1.20173 0.00001 0.00000 -0.00360 -0.00610 -1.20782 D63 1.94979 0.00002 0.00000 -0.00791 -0.01079 1.93900 D64 0.44512 -0.00001 0.00000 -0.03103 -0.03023 0.41489 D65 -2.68654 0.00000 0.00000 -0.03533 -0.03492 -2.72146 D66 3.12623 -0.00001 0.00000 -0.01474 -0.01393 3.11230 D67 -0.00543 0.00000 0.00000 -0.01904 -0.01862 -0.02405 D68 1.20464 -0.00003 0.00000 -0.02764 -0.02513 1.17951 D69 -1.94811 -0.00001 0.00000 -0.01825 -0.01522 -1.96333 D70 -3.12390 -0.00001 0.00000 -0.03231 -0.03332 3.12597 D71 0.00654 0.00000 0.00000 -0.02291 -0.02341 -0.01688 D72 -0.44102 -0.00003 0.00000 -0.09098 -0.09153 -0.53255 D73 2.68942 -0.00001 0.00000 -0.08159 -0.08162 2.60779 D74 -0.00154 0.00000 0.00000 0.32075 0.31856 0.31703 D75 2.15963 0.00000 0.00000 0.33796 0.33575 2.49537 D76 -2.09279 0.00000 0.00000 0.34732 0.34757 -1.74522 D77 -2.16279 0.00000 0.00000 0.34165 0.34170 -1.82109 D78 -0.00162 0.00000 0.00000 0.35886 0.35888 0.35726 D79 2.02915 0.00000 0.00000 0.36821 0.37070 2.39986 D80 2.08953 -0.00001 0.00000 0.34929 0.34701 2.43654 D81 -2.03249 -0.00001 0.00000 0.36650 0.36419 -1.66830 D82 -0.00172 0.00000 0.00000 0.37585 0.37602 0.37430 D83 0.00953 0.00000 0.00000 0.00463 0.00378 0.01331 D84 -3.12420 0.00001 0.00000 0.00114 0.00002 -3.12418 D85 -0.00994 0.00000 0.00000 0.01092 0.01169 0.00175 D86 3.12283 0.00001 0.00000 0.01832 0.01952 -3.14084 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.624331 0.001800 NO RMS Displacement 0.136739 0.001200 NO Predicted change in Energy=-6.056248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056633 0.161983 -0.167576 2 6 0 0.248247 -0.094262 0.267433 3 6 0 -0.581235 2.482127 0.221798 4 6 0 -1.497229 1.484112 -0.154399 5 1 0 -1.655055 -0.623197 -0.653369 6 1 0 -2.476891 1.753397 -0.577575 7 6 0 1.289823 0.968595 -1.322875 8 1 0 2.240825 0.703029 -0.853674 9 6 0 0.754785 2.257205 -1.440471 10 1 0 1.266671 3.181246 -1.152806 11 1 0 -0.858731 3.543183 0.104472 12 1 0 0.705935 -1.083415 0.105886 13 6 0 0.504965 2.210155 1.214530 14 1 0 1.447813 2.732318 0.897300 15 1 0 0.214172 2.665243 2.200425 16 6 0 0.784413 0.719549 1.394630 17 1 0 1.881767 0.545007 1.539051 18 1 0 0.272565 0.353650 2.329505 19 6 0 0.753359 0.166329 -2.451057 20 6 0 -0.149200 2.250486 -2.631307 21 8 0 0.900018 -0.977761 -2.844926 22 8 0 -0.863637 3.077891 -3.170973 23 8 0 -0.118684 0.968755 -3.212041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399145 0.000000 3 C 2.400142 2.707011 0.000000 4 C 1.393672 2.390793 1.405917 0.000000 5 H 1.100278 2.179497 3.400300 2.171319 0.000000 6 H 2.172057 3.399156 2.182557 1.100604 2.515822 7 C 2.737005 2.177987 2.859659 3.065738 3.413846 8 H 3.411260 2.421347 3.505119 3.882283 4.120301 9 C 3.048188 2.950071 2.144453 2.706145 3.837131 10 H 3.935018 3.712576 2.406878 3.393556 4.822831 11 H 3.397895 3.805650 1.103000 2.171283 4.308965 12 H 2.175418 1.101817 3.792537 3.393210 2.522408 13 C 2.922980 2.504643 1.496435 2.531776 4.022762 14 H 3.743372 3.134525 2.153123 3.367100 4.826162 15 H 3.672694 3.369345 2.140366 3.141522 4.738353 16 C 2.478067 1.490079 2.519367 2.861807 3.456627 17 H 3.419572 2.166578 3.399113 3.894522 4.322096 18 H 2.835299 2.110298 3.114774 3.252675 3.683407 19 C 2.913825 2.777272 3.779976 3.475102 3.107329 20 C 3.354885 3.749467 2.894913 2.922256 3.799722 21 O 3.506523 3.300327 4.854867 4.364235 3.384825 22 O 4.190485 4.808481 3.456238 3.470056 4.545627 23 O 3.286244 3.656691 3.780939 3.393398 3.382536 6 7 8 9 10 6 H 0.000000 7 C 3.919122 0.000000 8 H 4.841110 1.093198 0.000000 9 C 3.382623 1.400218 2.228926 0.000000 10 H 4.047703 2.219298 2.679555 1.094820 0.000000 11 H 2.507382 3.644462 4.311817 2.577600 2.495812 12 H 4.317986 2.567690 2.543231 3.681488 4.481748 13 C 3.508808 2.931876 3.092265 2.667144 2.669737 14 H 4.305444 2.839869 2.795137 2.484189 2.106486 15 H 3.973734 4.055771 4.157539 3.703361 3.552206 16 C 3.948992 2.775301 2.678858 3.225378 3.575186 17 H 4.993817 2.953040 2.424670 3.616527 3.817616 18 H 4.239094 3.840944 3.758822 4.250739 4.594566 19 C 4.057492 1.484661 2.247718 2.322294 3.322449 20 C 3.143733 2.329383 3.356609 1.495099 2.248771 21 O 4.899349 2.501378 2.930513 3.529673 4.505002 22 O 3.329052 3.535815 4.543956 2.507479 2.936306 23 O 3.621770 2.356446 3.346609 2.358285 3.324872 11 12 13 14 15 11 H 0.000000 12 H 4.884015 0.000000 13 C 2.206550 3.480960 0.000000 14 H 2.570258 3.966931 1.123500 0.000000 15 H 2.512950 4.322195 1.124124 1.795691 0.000000 16 C 3.512455 2.217589 1.527230 2.176850 2.181790 17 H 4.307831 2.467448 2.184860 2.320450 2.777353 18 H 4.050151 2.682806 2.178024 3.015042 2.315930 19 C 4.531303 2.846413 4.204218 4.275285 5.307691 20 C 3.107890 4.397542 3.901284 3.903035 4.863095 21 O 5.677243 2.959075 5.176684 5.298021 6.260785 22 O 3.308332 5.524295 4.675327 4.691809 5.493985 23 O 4.263168 3.987485 4.639455 4.738222 5.681870 16 17 18 19 20 16 C 0.000000 17 H 1.120494 0.000000 18 H 1.126882 1.803043 0.000000 19 C 3.885399 4.163852 4.808329 0.000000 20 C 4.407218 4.942203 5.327807 2.278336 0.000000 21 O 4.568157 4.743618 5.379693 1.218845 3.401187 22 O 5.396534 6.011412 6.242412 3.407367 1.219122 23 O 4.700968 5.172450 5.589290 1.408348 1.407486 21 22 23 21 O 0.000000 22 O 4.434535 0.000000 23 O 2.227432 2.237207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836360 -0.560230 1.489707 2 6 0 1.289505 -1.301842 0.393223 3 6 0 1.319132 1.397164 0.187315 4 6 0 0.887809 0.829540 1.399078 5 1 0 0.309963 -1.048217 2.323606 6 1 0 0.453874 1.459932 2.190049 7 6 0 -0.238947 -0.671886 -1.024740 8 1 0 0.240498 -1.289164 -1.789057 9 6 0 -0.321373 0.725895 -1.019674 10 1 0 0.010235 1.380126 -1.832476 11 1 0 1.234251 2.486967 0.039892 12 1 0 1.102180 -2.386185 0.337460 13 6 0 2.324293 0.709566 -0.682270 14 1 0 2.046216 0.844252 -1.762447 15 1 0 3.319543 1.215693 -0.552003 16 6 0 2.456451 -0.780067 -0.372494 17 1 0 2.617794 -1.360229 -1.317421 18 1 0 3.366432 -0.948785 0.270413 19 6 0 -1.406468 -1.182840 -0.263136 20 6 0 -1.530634 1.091704 -0.220178 21 8 0 -1.838111 -2.287053 0.019674 22 8 0 -2.055199 2.141226 0.110872 23 8 0 -2.156409 -0.091225 0.215829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568344 0.8557207 0.6527134 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 468.5980656382 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) = -0.491201416219E-01 A.U. after 16 cycles Convg = 0.2854D-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 0.004354819 -0.000521458 -0.000467794 2 6 -0.001713675 0.000020401 -0.002052909 3 6 -0.003484292 -0.005548607 -0.002365628 4 6 0.007926768 0.008176313 0.003907674 5 1 -0.000009773 -0.000131550 0.000357105 6 1 0.000695334 0.000369702 0.000130908 7 6 0.004045674 -0.012735047 0.003062825 8 1 -0.000323905 0.000265626 0.000436363 9 6 -0.005359612 0.011602303 -0.000875022 10 1 -0.001791766 0.000853179 0.000182347 11 1 0.000496434 -0.000629166 -0.001393507 12 1 -0.000390082 0.000062136 -0.000285288 13 6 -0.002248687 -0.003746875 0.000248242 14 1 0.000097268 0.000498043 0.001557256 15 1 -0.001082250 -0.001572019 0.000175978 16 6 -0.001387353 0.004623069 -0.001011479 17 1 -0.000000440 0.000452889 -0.001509015 18 1 0.000776166 0.000815529 0.000513391 19 6 -0.001122643 0.000725214 -0.000375199 20 6 0.001969847 -0.001549422 0.003769094 21 8 0.001303404 -0.004963868 -0.000901506 22 8 -0.000694863 0.001042402 -0.001252360 23 8 -0.002056373 0.001891206 -0.001851474 ------------------------------------------------------------------- Cartesian Forces: Max 0.012735047 RMS 0.003180205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010768180 RMS 0.001621310 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 11 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 --- -0.08958 0.00152 0.00335 0.00831 0.00910 Eigenvalues --- 0.00973 0.01194 0.01508 0.01822 0.02071 Eigenvalues --- 0.02249 0.02626 0.02699 0.03078 0.03211 Eigenvalues --- 0.03427 0.03473 0.03557 0.03738 0.03785 Eigenvalues --- 0.03920 0.04259 0.04389 0.04522 0.05237 Eigenvalues --- 0.05952 0.06295 0.06622 0.06966 0.07320 Eigenvalues --- 0.08004 0.09715 0.09872 0.10187 0.10871 Eigenvalues --- 0.11793 0.13700 0.15364 0.16637 0.21963 Eigenvalues --- 0.28658 0.29783 0.32827 0.33868 0.34784 Eigenvalues --- 0.36853 0.38487 0.39415 0.39830 0.39892 Eigenvalues --- 0.40155 0.40429 0.40615 0.40667 0.40862 Eigenvalues --- 0.44495 0.45140 0.47630 0.48648 0.51467 Eigenvalues --- 0.69250 0.97168 0.98724 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.60357 0.60275 -0.14871 -0.13072 0.11958 D6 D64 R7 D73 D33 1 -0.11374 -0.11350 -0.11187 0.11122 0.10506 RFO step: Lambda0=9.094765278D-05 Lambda=-2.80394586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04869766 RMS(Int)= 0.00156671 Iteration 2 RMS(Cart)= 0.00189677 RMS(Int)= 0.00039251 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00039251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64400 -0.00476 0.00000 -0.01033 -0.01038 2.63362 R2 2.63366 0.00152 0.00000 0.00727 0.00740 2.64105 R3 2.07922 -0.00006 0.00000 0.00014 0.00014 2.07936 R4 4.11580 -0.00362 0.00000 -0.02200 -0.02207 4.09373 R5 2.08213 -0.00018 0.00000 -0.00006 -0.00006 2.08208 R6 2.81584 0.00048 0.00000 0.00175 0.00188 2.81772 R7 2.65680 -0.01077 0.00000 -0.02557 -0.02541 2.63139 R8 4.05243 -0.00219 0.00000 0.02945 0.02927 4.08170 R9 2.08437 -0.00058 0.00000 -0.00088 -0.00088 2.08349 R10 2.82785 -0.00120 0.00000 -0.00779 -0.00773 2.82012 R11 2.07984 -0.00058 0.00000 0.00027 0.00027 2.08011 R12 2.06584 -0.00016 0.00000 -0.00131 -0.00131 2.06454 R13 2.64603 0.01014 0.00000 0.02002 0.01943 2.66546 R14 2.80560 0.00265 0.00000 0.00709 0.00704 2.81264 R15 2.06891 -0.00007 0.00000 -0.00269 -0.00269 2.06622 R16 2.82533 -0.00183 0.00000 -0.01034 -0.01042 2.81490 R17 2.12311 -0.00013 0.00000 -0.00022 -0.00022 2.12289 R18 2.12429 -0.00020 0.00000 0.00189 0.00189 2.12617 R19 2.88605 -0.00342 0.00000 -0.01120 -0.01093 2.87512 R20 2.11743 -0.00027 0.00000 0.00125 0.00125 2.11868 R21 2.12950 -0.00019 0.00000 -0.00008 -0.00008 2.12942 R22 2.30328 0.00511 0.00000 0.00413 0.00413 2.30741 R23 2.66139 0.00355 0.00000 0.00182 0.00202 2.66341 R24 2.30381 0.00167 0.00000 0.00265 0.00265 2.30646 R25 2.65976 0.00181 0.00000 0.00282 0.00301 2.66277 A1 2.05516 -0.00038 0.00000 0.00310 0.00257 2.05773 A2 2.11042 0.00000 0.00000 0.00042 0.00068 2.11110 A3 2.10507 0.00047 0.00000 -0.00333 -0.00303 2.10204 A4 1.70078 -0.00056 0.00000 -0.01014 -0.00982 1.69096 A5 2.10161 0.00079 0.00000 -0.00067 -0.00054 2.10107 A6 2.06094 -0.00208 0.00000 0.00891 0.00795 2.06888 A7 1.70358 -0.00092 0.00000 -0.00474 -0.00492 1.69866 A8 1.68479 0.00136 0.00000 -0.00384 -0.00387 1.68092 A9 2.03952 0.00136 0.00000 -0.00022 0.00038 2.03990 A10 1.69516 -0.00100 0.00000 -0.02078 -0.02033 1.67483 A11 2.08346 0.00007 0.00000 0.00462 0.00428 2.08774 A12 2.11930 -0.00108 0.00000 -0.00979 -0.01022 2.10908 A13 1.74689 -0.00077 0.00000 -0.01775 -0.01786 1.72903 A14 1.61376 0.00202 0.00000 0.02551 0.02485 1.63861 A15 2.01309 0.00092 0.00000 0.01037 0.01114 2.02423 A16 2.06007 0.00259 0.00000 0.00880 0.00848 2.06855 A17 2.10584 -0.00075 0.00000 -0.00734 -0.00717 2.09866 A18 2.10497 -0.00177 0.00000 -0.00206 -0.00191 2.10307 A19 1.55488 0.00039 0.00000 -0.00073 -0.00081 1.55407 A20 1.90465 -0.00154 0.00000 -0.01076 -0.01116 1.89349 A21 1.68943 0.00101 0.00000 0.01460 0.01496 1.70438 A22 2.20436 -0.00001 0.00000 -0.00567 -0.00585 2.19851 A23 2.10507 0.00053 0.00000 0.00754 0.00761 2.11268 A24 1.87068 -0.00039 0.00000 -0.00214 -0.00202 1.86866 A25 1.84365 -0.00076 0.00000 0.01359 0.01310 1.85675 A26 1.56989 -0.00035 0.00000 -0.02740 -0.02716 1.54273 A27 1.81438 0.00096 0.00000 -0.02022 -0.01999 1.79439 A28 2.18464 0.00111 0.00000 0.01907 0.01874 2.20338 A29 1.86899 -0.00100 0.00000 -0.00409 -0.00386 1.86513 A30 2.08952 0.00008 0.00000 0.00471 0.00412 2.09364 A31 1.91491 0.00023 0.00000 0.00141 0.00179 1.91669 A32 1.89703 0.00018 0.00000 -0.00870 -0.00780 1.88923 A33 1.96973 0.00031 0.00000 0.01082 0.00865 1.97838 A34 1.85102 0.00012 0.00000 0.00276 0.00244 1.85347 A35 1.91066 -0.00021 0.00000 0.00230 0.00308 1.91374 A36 1.91669 -0.00065 0.00000 -0.00918 -0.00870 1.90799 A37 1.95844 0.00097 0.00000 0.01944 0.01745 1.97590 A38 1.94423 -0.00048 0.00000 -0.01394 -0.01307 1.93117 A39 1.86168 0.00027 0.00000 0.00390 0.00426 1.86594 A40 1.92456 0.00013 0.00000 -0.00207 -0.00138 1.92318 A41 1.90883 -0.00133 0.00000 -0.00930 -0.00885 1.89999 A42 1.86223 0.00038 0.00000 0.00117 0.00086 1.86309 A43 2.35931 -0.00046 0.00000 -0.00808 -0.00798 2.35133 A44 1.90335 -0.00145 0.00000 -0.00054 -0.00074 1.90261 A45 2.02052 0.00191 0.00000 0.00861 0.00871 2.02922 A46 2.35162 -0.00031 0.00000 0.00028 0.00038 2.35199 A47 1.89612 0.00140 0.00000 0.00812 0.00788 1.90400 A48 2.03545 -0.00108 0.00000 -0.00841 -0.00830 2.02715 A49 1.88529 0.00145 0.00000 -0.00116 -0.00111 1.88418 D1 -1.14154 -0.00142 0.00000 -0.01231 -0.01247 -1.15401 D2 -2.94601 -0.00018 0.00000 -0.00004 -0.00028 -2.94629 D3 0.63038 -0.00067 0.00000 -0.02040 -0.02072 0.60966 D4 1.83162 -0.00085 0.00000 -0.01131 -0.01131 1.82031 D5 0.02714 0.00039 0.00000 0.00096 0.00088 0.02803 D6 -2.67964 -0.00010 0.00000 -0.01940 -0.01957 -2.69921 D7 0.06159 -0.00020 0.00000 -0.02334 -0.02333 0.03826 D8 3.03625 0.00010 0.00000 -0.02754 -0.02746 3.00880 D9 -2.91211 -0.00072 0.00000 -0.02471 -0.02486 -2.93697 D10 0.06256 -0.00043 0.00000 -0.02891 -0.02898 0.03358 D11 3.12573 -0.00075 0.00000 0.02543 0.02516 -3.13229 D12 0.88469 -0.00052 0.00000 0.03466 0.03460 0.91929 D13 -1.05033 -0.00011 0.00000 0.03370 0.03359 -1.01674 D14 -1.02506 -0.00029 0.00000 0.02118 0.02118 -1.00389 D15 3.01709 -0.00006 0.00000 0.03040 0.03061 3.04770 D16 1.08207 0.00035 0.00000 0.02944 0.02960 1.11167 D17 1.03960 0.00121 0.00000 0.01917 0.01978 1.05938 D18 -1.20144 0.00145 0.00000 0.02840 0.02922 -1.17222 D19 -3.13646 0.00185 0.00000 0.02744 0.02821 -3.10825 D20 -0.80860 0.00131 0.00000 0.09414 0.09417 -0.71442 D21 -2.97605 0.00078 0.00000 0.09285 0.09295 -2.88311 D22 1.28137 0.00042 0.00000 0.09649 0.09631 1.37768 D23 0.97271 0.00095 0.00000 0.08227 0.08238 1.05510 D24 -1.19474 0.00042 0.00000 0.08098 0.08116 -1.11359 D25 3.06268 0.00006 0.00000 0.08463 0.08452 -3.13599 D26 2.75237 0.00095 0.00000 0.07472 0.07476 2.82712 D27 0.58491 0.00041 0.00000 0.07343 0.07353 0.65844 D28 -1.44085 0.00005 0.00000 0.07707 0.07689 -1.36396 D29 1.14460 0.00136 0.00000 0.00690 0.00677 1.15137 D30 -1.83015 0.00096 0.00000 0.01162 0.01142 -1.81872 D31 2.99186 -0.00015 0.00000 -0.02567 -0.02567 2.96619 D32 0.01711 -0.00055 0.00000 -0.02095 -0.02102 -0.00391 D33 -0.55365 -0.00019 0.00000 -0.00832 -0.00795 -0.56159 D34 2.75479 -0.00059 0.00000 -0.00359 -0.00329 2.75150 D35 -1.12121 0.00035 0.00000 0.02980 0.02968 -1.09153 D36 2.95032 -0.00054 0.00000 0.01633 0.01670 2.96701 D37 0.84361 -0.00066 0.00000 0.02229 0.02217 0.86578 D38 3.03926 0.00076 0.00000 0.03545 0.03492 3.07418 D39 0.82760 -0.00014 0.00000 0.02198 0.02193 0.84953 D40 -1.27911 -0.00026 0.00000 0.02794 0.02740 -1.25170 D41 1.00976 -0.00052 0.00000 0.02163 0.02074 1.03049 D42 -1.20190 -0.00141 0.00000 0.00816 0.00775 -1.19415 D43 2.97457 -0.00153 0.00000 0.01412 0.01323 2.98780 D44 2.46282 0.00047 0.00000 0.09195 0.09159 2.55441 D45 -1.80352 0.00084 0.00000 0.09116 0.09112 -1.71241 D46 0.32709 0.00036 0.00000 0.08049 0.08022 0.40731 D47 0.71940 0.00055 0.00000 0.10196 0.10172 0.82112 D48 2.73624 0.00092 0.00000 0.10117 0.10125 2.83749 D49 -1.41633 0.00043 0.00000 0.09050 0.09035 -1.32598 D50 -1.06744 0.00027 0.00000 0.10764 0.10743 -0.96001 D51 0.94940 0.00064 0.00000 0.10685 0.10696 1.05636 D52 3.08001 0.00016 0.00000 0.09617 0.09607 -3.10711 D53 0.13899 -0.00008 0.00000 -0.03689 -0.03708 0.10191 D54 1.90711 -0.00066 0.00000 -0.05372 -0.05415 1.85295 D55 -1.78726 -0.00042 0.00000 -0.01834 -0.01860 -1.80585 D56 -1.66787 0.00069 0.00000 -0.02385 -0.02370 -1.69157 D57 0.10024 0.00011 0.00000 -0.04068 -0.04077 0.05947 D58 2.68907 0.00035 0.00000 -0.00530 -0.00522 2.68385 D59 1.95047 0.00028 0.00000 -0.02563 -0.02554 1.92494 D60 -2.56460 -0.00030 0.00000 -0.04246 -0.04261 -2.60721 D61 0.02422 -0.00006 0.00000 -0.00707 -0.00705 0.01717 D62 -1.20782 -0.00098 0.00000 -0.00329 -0.00351 -1.21133 D63 1.93900 -0.00107 0.00000 -0.00119 -0.00145 1.93755 D64 0.41489 0.00017 0.00000 0.00572 0.00582 0.42071 D65 -2.72146 0.00007 0.00000 0.00781 0.00787 -2.71360 D66 3.11230 0.00039 0.00000 0.00325 0.00331 3.11562 D67 -0.02405 0.00030 0.00000 0.00535 0.00537 -0.01869 D68 1.17951 0.00069 0.00000 0.01109 0.01132 1.19084 D69 -1.96333 0.00066 0.00000 0.00164 0.00188 -1.96145 D70 3.12597 -0.00013 0.00000 0.01601 0.01597 -3.14125 D71 -0.01688 -0.00016 0.00000 0.00656 0.00653 -0.01035 D72 -0.53255 0.00050 0.00000 0.05473 0.05459 -0.47796 D73 2.60779 0.00047 0.00000 0.04528 0.04515 2.65294 D74 0.31703 -0.00047 0.00000 -0.11297 -0.11348 0.20354 D75 2.49537 -0.00029 0.00000 -0.11847 -0.11880 2.37657 D76 -1.74522 -0.00054 0.00000 -0.12377 -0.12377 -1.86899 D77 -1.82109 -0.00083 0.00000 -0.12389 -0.12410 -1.94518 D78 0.35726 -0.00065 0.00000 -0.12939 -0.12942 0.22785 D79 2.39986 -0.00090 0.00000 -0.13470 -0.13439 2.26547 D80 2.43654 -0.00049 0.00000 -0.12332 -0.12384 2.31270 D81 -1.66830 -0.00031 0.00000 -0.12881 -0.12916 -1.79746 D82 0.37430 -0.00056 0.00000 -0.13412 -0.13413 0.24017 D83 0.01331 -0.00036 0.00000 -0.00111 -0.00118 0.01213 D84 -3.12418 -0.00043 0.00000 0.00058 0.00050 -3.12368 D85 0.00175 0.00035 0.00000 -0.00316 -0.00314 -0.00139 D86 -3.14084 0.00033 0.00000 -0.01067 -0.01061 3.13174 Item Value Threshold Converged? Maximum Force 0.010768 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.239701 0.001800 NO RMS Displacement 0.048529 0.001200 NO Predicted change in Energy=-1.820155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039966 0.169205 -0.167172 2 6 0 0.256130 -0.089707 0.274829 3 6 0 -0.583389 2.491576 0.218445 4 6 0 -1.476250 1.496940 -0.172031 5 1 0 -1.642401 -0.617278 -0.646017 6 1 0 -2.442559 1.761354 -0.628076 7 6 0 1.287823 0.925443 -1.336996 8 1 0 2.239640 0.642049 -0.881691 9 6 0 0.776504 2.235952 -1.440080 10 1 0 1.281992 3.153572 -1.127081 11 1 0 -0.846943 3.551135 0.065297 12 1 0 0.707364 -1.083831 0.126368 13 6 0 0.461548 2.220168 1.248752 14 1 0 1.388535 2.810423 1.015764 15 1 0 0.087328 2.601462 2.238942 16 6 0 0.812914 0.745457 1.377460 17 1 0 1.924484 0.617235 1.447899 18 1 0 0.378869 0.350162 2.339287 19 6 0 0.712955 0.142312 -2.464614 20 6 0 -0.133641 2.253201 -2.619146 21 8 0 0.830325 -1.006787 -2.860478 22 8 0 -0.826283 3.101593 -3.157815 23 8 0 -0.146910 0.973991 -3.209866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.398035 2.714957 0.000000 4 C 1.397586 2.391291 1.392471 0.000000 5 H 1.100352 2.175019 3.396141 2.173059 0.000000 6 H 2.171321 3.394787 2.169409 1.100747 2.509674 7 C 2.712745 2.166310 2.893717 3.053498 3.382846 8 H 3.389681 2.409838 3.549724 3.878440 4.087993 9 C 3.031716 2.936050 2.159943 2.688678 3.823945 10 H 3.901200 3.679212 2.393392 3.356256 4.796124 11 H 3.395401 3.810039 1.102533 2.161497 4.302834 12 H 2.170121 1.101787 3.802374 3.393757 2.517070 13 C 2.909611 2.515203 1.492343 2.509332 4.008472 14 H 3.777961 3.200325 2.150782 3.367950 4.867979 15 H 3.602228 3.335959 2.131747 3.078561 4.655667 16 C 2.480145 1.491074 2.518315 2.864598 3.461224 17 H 3.405459 2.158533 3.363649 3.868210 4.316384 18 H 2.885858 2.114365 3.163790 3.326152 3.732762 19 C 2.889930 2.786946 3.794516 3.447256 3.071152 20 C 3.343148 3.743825 2.882883 2.891868 3.795951 21 O 3.483511 3.316759 4.870000 4.337821 3.342145 22 O 4.193865 4.810307 3.439513 3.451416 4.561270 23 O 3.271577 3.665651 3.774506 3.356943 3.367782 6 7 8 9 10 6 H 0.000000 7 C 3.888066 0.000000 8 H 4.820804 1.092507 0.000000 9 C 3.353648 1.410499 2.234523 0.000000 10 H 4.007438 2.238003 2.699084 1.093395 0.000000 11 H 2.496011 3.663046 4.345868 2.575159 2.472284 12 H 4.311180 2.552557 2.518475 3.671443 4.456110 13 C 3.488098 3.007514 3.192314 2.707262 2.681223 14 H 4.298841 3.016417 3.004424 2.595336 2.172760 15 H 3.914830 4.127658 4.267330 3.760819 3.614161 16 C 3.956301 2.761558 2.673950 3.187700 3.505964 17 H 4.968877 2.873320 2.350943 3.504073 3.671012 18 H 4.330954 3.830431 3.731269 4.242397 4.548676 19 C 3.993925 1.488384 2.255248 2.331745 3.343722 20 C 3.088264 2.329680 3.353658 1.489583 2.245204 21 O 4.833011 2.502762 2.936056 3.540591 4.529598 22 O 3.287578 3.538426 4.542024 2.503772 2.927696 23 O 3.543386 2.359759 3.350553 2.361648 3.336215 11 12 13 14 15 11 H 0.000000 12 H 4.889018 0.000000 13 C 2.210019 3.498083 0.000000 14 H 2.539567 4.052189 1.123383 0.000000 15 H 2.549406 4.292877 1.125122 1.798046 0.000000 16 C 3.514075 2.218708 1.521446 2.173994 2.171032 17 H 4.266165 2.474157 2.179275 2.298708 2.817454 18 H 4.113377 2.657302 2.166339 2.970526 2.272315 19 C 4.522588 2.866469 4.262602 4.437144 5.344367 20 C 3.065888 4.402376 3.913563 3.979960 4.875565 21 O 5.669924 2.990369 5.237844 5.468816 6.290913 22 O 3.254376 5.536759 4.674746 4.733810 5.496344 23 O 4.225921 4.011842 4.669310 4.856544 5.691488 16 17 18 19 20 16 C 0.000000 17 H 1.121156 0.000000 18 H 1.126838 1.804113 0.000000 19 C 3.890412 4.123240 4.819987 0.000000 20 C 4.375170 4.842842 5.335755 2.279573 0.000000 21 O 4.585933 4.732520 5.392836 1.221030 3.408077 22 O 5.367221 5.911967 6.264256 3.406923 1.220527 23 O 4.692233 5.110061 5.608807 1.409418 1.409079 21 22 23 21 O 0.000000 22 O 4.439769 0.000000 23 O 2.236189 2.234043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816267 -0.600842 1.464520 2 6 0 1.273771 -1.328737 0.367651 3 6 0 1.337284 1.381439 0.219661 4 6 0 0.872933 0.793791 1.393553 5 1 0 0.281719 -1.095787 2.289179 6 1 0 0.409404 1.408277 2.180439 7 6 0 -0.256362 -0.688139 -1.025627 8 1 0 0.205065 -1.315040 -1.792210 9 6 0 -0.300432 0.721672 -1.024504 10 1 0 0.073375 1.380751 -1.812791 11 1 0 1.235468 2.470082 0.077999 12 1 0 1.082415 -2.411567 0.298388 13 6 0 2.375540 0.707948 -0.614320 14 1 0 2.196465 0.932725 -1.700320 15 1 0 3.375870 1.156776 -0.361749 16 6 0 2.432588 -0.798121 -0.406229 17 1 0 2.521925 -1.322035 -1.393409 18 1 0 3.361272 -1.049915 0.180208 19 6 0 -1.437735 -1.162704 -0.254632 20 6 0 -1.497768 1.115955 -0.230914 21 8 0 -1.892228 -2.258925 0.032856 22 8 0 -2.005855 2.179053 0.087451 23 8 0 -2.156854 -0.046107 0.217106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596181 0.8574433 0.6505703 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 468.6495562924 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) = -0.508026501382E-01 A.U. after 15 cycles Convg = 0.4970D-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 0.000163429 0.000300585 -0.000319153 2 6 -0.000181047 0.000323228 0.000324699 3 6 0.000481888 0.000308380 0.000538007 4 6 -0.000803887 -0.000551861 0.000081060 5 1 -0.000052203 0.000015976 0.000014759 6 1 -0.000064204 -0.000022306 -0.000095989 7 6 -0.000794816 0.001313078 -0.000154621 8 1 -0.000112870 -0.000120872 0.000021902 9 6 0.001324630 -0.001714981 0.000032609 10 1 -0.000114643 -0.000126629 0.000276795 11 1 0.000556006 0.000071031 -0.000354023 12 1 -0.000181490 -0.000145520 0.000340777 13 6 -0.000098821 0.000696165 -0.000548994 14 1 -0.000144060 0.000490673 0.000471917 15 1 -0.000694577 -0.000491503 -0.000079966 16 6 0.000039251 -0.000668842 -0.000309514 17 1 0.000109045 0.000263876 -0.000670073 18 1 0.000733174 -0.000267404 0.000238366 19 6 0.000114989 -0.000141495 -0.000035655 20 6 -0.000574157 -0.000113028 -0.000330471 21 8 -0.000166168 0.000702083 0.000130476 22 8 0.000162507 0.000005434 0.000007764 23 8 0.000298025 -0.000126069 0.000419327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714981 RMS 0.000465554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001428733 RMS 0.000226340 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 20 23 33 44 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 --- -0.08867 0.00132 0.00370 0.00848 0.00904 Eigenvalues --- 0.00987 0.01164 0.01515 0.01810 0.02082 Eigenvalues --- 0.02232 0.02557 0.02715 0.03049 0.03174 Eigenvalues --- 0.03408 0.03451 0.03538 0.03728 0.03784 Eigenvalues --- 0.03883 0.04233 0.04422 0.04491 0.05211 Eigenvalues --- 0.05947 0.06335 0.06604 0.06986 0.07316 Eigenvalues --- 0.07992 0.09691 0.09843 0.10189 0.10888 Eigenvalues --- 0.11785 0.13661 0.15367 0.16658 0.22049 Eigenvalues --- 0.28709 0.29823 0.32876 0.33814 0.34909 Eigenvalues --- 0.36869 0.38463 0.39414 0.39831 0.39890 Eigenvalues --- 0.40153 0.40435 0.40620 0.40664 0.40860 Eigenvalues --- 0.44492 0.45134 0.47649 0.48594 0.51489 Eigenvalues --- 0.69160 0.97191 0.98856 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D34 1 0.60529 0.60182 -0.14787 -0.13174 0.11879 D6 R7 D64 D73 D33 1 -0.11467 -0.11153 -0.11120 0.11103 0.10529 RFO step: Lambda0=1.978398963D-07 Lambda=-9.46969799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05453793 RMS(Int)= 0.00178187 Iteration 2 RMS(Cart)= 0.00224650 RMS(Int)= 0.00042273 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00042273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00016 0.00000 -0.00055 -0.00050 2.63312 R2 2.64105 -0.00014 0.00000 -0.00110 -0.00100 2.64006 R3 2.07936 0.00001 0.00000 0.00040 0.00040 2.07976 R4 4.09373 -0.00017 0.00000 -0.01392 -0.01406 4.07967 R5 2.08208 0.00001 0.00000 0.00117 0.00117 2.08324 R6 2.81772 -0.00042 0.00000 -0.00169 -0.00169 2.81603 R7 2.63139 0.00073 0.00000 0.00291 0.00296 2.63434 R8 4.08170 0.00002 0.00000 0.00527 0.00530 4.08700 R9 2.08349 -0.00002 0.00000 -0.00032 -0.00032 2.08317 R10 2.82012 -0.00063 0.00000 -0.00456 -0.00448 2.81564 R11 2.08011 0.00009 0.00000 -0.00011 -0.00011 2.08000 R12 2.06454 -0.00006 0.00000 0.00095 0.00095 2.06548 R13 2.66546 -0.00143 0.00000 -0.00987 -0.01034 2.65512 R14 2.81264 -0.00033 0.00000 -0.00011 -0.00018 2.81246 R15 2.06622 -0.00008 0.00000 -0.00070 -0.00070 2.06552 R16 2.81490 0.00030 0.00000 0.00418 0.00408 2.81899 R17 2.12289 0.00004 0.00000 -0.00120 -0.00120 2.12169 R18 2.12617 -0.00001 0.00000 0.00103 0.00103 2.12721 R19 2.87512 0.00046 0.00000 0.00563 0.00572 2.88084 R20 2.11868 0.00004 0.00000 0.00138 0.00138 2.12006 R21 2.12942 0.00001 0.00000 -0.00103 -0.00103 2.12838 R22 2.30741 -0.00072 0.00000 -0.00217 -0.00217 2.30524 R23 2.66341 -0.00054 0.00000 -0.00217 -0.00194 2.66148 R24 2.30646 -0.00009 0.00000 -0.00015 -0.00015 2.30632 R25 2.66277 -0.00042 0.00000 -0.00235 -0.00213 2.66064 A1 2.05773 0.00007 0.00000 0.00620 0.00567 2.06340 A2 2.11110 0.00001 0.00000 -0.00376 -0.00350 2.10760 A3 2.10204 -0.00008 0.00000 -0.00252 -0.00225 2.09979 A4 1.69096 0.00007 0.00000 0.00464 0.00501 1.69597 A5 2.10107 -0.00007 0.00000 -0.00635 -0.00635 2.09472 A6 2.06888 0.00026 0.00000 0.01727 0.01669 2.08557 A7 1.69866 0.00011 0.00000 0.01267 0.01284 1.71150 A8 1.68092 -0.00028 0.00000 -0.02062 -0.02125 1.65967 A9 2.03990 -0.00015 0.00000 -0.00975 -0.00909 2.03081 A10 1.67483 0.00009 0.00000 0.01061 0.01080 1.68563 A11 2.08774 0.00008 0.00000 0.00914 0.00928 2.09702 A12 2.10908 0.00015 0.00000 -0.00646 -0.00715 2.10193 A13 1.72903 0.00004 0.00000 -0.01465 -0.01450 1.71454 A14 1.63861 -0.00027 0.00000 0.00508 0.00467 1.64328 A15 2.02423 -0.00018 0.00000 -0.00340 -0.00282 2.02141 A16 2.06855 -0.00029 0.00000 -0.00581 -0.00635 2.06221 A17 2.09866 0.00008 0.00000 0.00165 0.00193 2.10059 A18 2.10307 0.00020 0.00000 0.00438 0.00464 2.10771 A19 1.55407 -0.00015 0.00000 -0.00834 -0.00797 1.54610 A20 1.89349 0.00020 0.00000 -0.00729 -0.00817 1.88532 A21 1.70438 -0.00007 0.00000 0.02485 0.02535 1.72973 A22 2.19851 0.00000 0.00000 0.00566 0.00545 2.20396 A23 2.11268 -0.00006 0.00000 -0.00937 -0.00929 2.10339 A24 1.86866 0.00007 0.00000 0.00002 0.00017 1.86883 A25 1.85675 0.00013 0.00000 0.01497 0.01417 1.87093 A26 1.54273 -0.00007 0.00000 0.00315 0.00340 1.54613 A27 1.79439 -0.00019 0.00000 -0.03338 -0.03289 1.76150 A28 2.20338 -0.00004 0.00000 -0.00012 -0.00035 2.20303 A29 1.86513 0.00010 0.00000 0.00220 0.00242 1.86755 A30 2.09364 0.00000 0.00000 0.00443 0.00438 2.09802 A31 1.91669 -0.00017 0.00000 -0.00194 -0.00125 1.91544 A32 1.88923 -0.00007 0.00000 -0.00944 -0.00874 1.88049 A33 1.97838 0.00007 0.00000 0.00662 0.00425 1.98263 A34 1.85347 0.00006 0.00000 0.00548 0.00512 1.85859 A35 1.91374 0.00012 0.00000 0.00551 0.00615 1.91989 A36 1.90799 -0.00001 0.00000 -0.00652 -0.00576 1.90223 A37 1.97590 -0.00015 0.00000 0.00513 0.00263 1.97853 A38 1.93117 0.00005 0.00000 -0.00409 -0.00329 1.92788 A39 1.86594 -0.00001 0.00000 0.00425 0.00492 1.87086 A40 1.92318 0.00000 0.00000 -0.00581 -0.00510 1.91808 A41 1.89999 0.00017 0.00000 0.00439 0.00512 1.90510 A42 1.86309 -0.00005 0.00000 -0.00389 -0.00425 1.85884 A43 2.35133 0.00009 0.00000 0.00277 0.00288 2.35421 A44 1.90261 0.00015 0.00000 0.00023 0.00001 1.90262 A45 2.02922 -0.00024 0.00000 -0.00301 -0.00290 2.02633 A46 2.35199 0.00002 0.00000 -0.00151 -0.00139 2.35061 A47 1.90400 -0.00018 0.00000 -0.00297 -0.00322 1.90078 A48 2.02715 0.00016 0.00000 0.00448 0.00460 2.03175 A49 1.88418 -0.00014 0.00000 0.00056 0.00064 1.88483 D1 -1.15401 0.00017 0.00000 0.00589 0.00618 -1.14782 D2 -2.94629 0.00002 0.00000 -0.01045 -0.01052 -2.95681 D3 0.60966 -0.00005 0.00000 -0.01141 -0.01184 0.59782 D4 1.82031 0.00013 0.00000 0.00513 0.00546 1.82577 D5 0.02803 -0.00003 0.00000 -0.01121 -0.01125 0.01678 D6 -2.69921 -0.00009 0.00000 -0.01217 -0.01256 -2.71177 D7 0.03826 -0.00004 0.00000 -0.02512 -0.02514 0.01312 D8 3.00880 -0.00010 0.00000 -0.02325 -0.02322 2.98558 D9 -2.93697 0.00000 0.00000 -0.02423 -0.02429 -2.96125 D10 0.03358 -0.00006 0.00000 -0.02237 -0.02237 0.01121 D11 -3.13229 0.00011 0.00000 0.04610 0.04596 -3.08633 D12 0.91929 0.00012 0.00000 0.04514 0.04517 0.96447 D13 -1.01674 0.00002 0.00000 0.03693 0.03691 -0.97983 D14 -1.00389 0.00007 0.00000 0.04342 0.04352 -0.96037 D15 3.04770 0.00008 0.00000 0.04246 0.04273 3.09043 D16 1.11167 -0.00001 0.00000 0.03425 0.03447 1.14614 D17 1.05938 -0.00012 0.00000 0.03164 0.03219 1.09157 D18 -1.17222 -0.00011 0.00000 0.03068 0.03140 -1.14082 D19 -3.10825 -0.00020 0.00000 0.02247 0.02314 -3.08512 D20 -0.71442 0.00022 0.00000 0.09397 0.09402 -0.62040 D21 -2.88311 0.00029 0.00000 0.10098 0.10133 -2.78178 D22 1.37768 0.00033 0.00000 0.10532 0.10531 1.48299 D23 1.05510 0.00020 0.00000 0.09130 0.09096 1.14605 D24 -1.11359 0.00027 0.00000 0.09831 0.09826 -1.01532 D25 -3.13599 0.00031 0.00000 0.10265 0.10225 -3.03374 D26 2.82712 0.00014 0.00000 0.09253 0.09239 2.91951 D27 0.65844 0.00022 0.00000 0.09954 0.09970 0.75814 D28 -1.36396 0.00026 0.00000 0.10388 0.10368 -1.26028 D29 1.15137 -0.00021 0.00000 -0.00441 -0.00465 1.14672 D30 -1.81872 -0.00013 0.00000 -0.00600 -0.00630 -1.82502 D31 2.96619 -0.00009 0.00000 -0.01288 -0.01274 2.95345 D32 -0.00391 -0.00001 0.00000 -0.01447 -0.01438 -0.01829 D33 -0.56159 0.00003 0.00000 -0.01573 -0.01538 -0.57697 D34 2.75150 0.00010 0.00000 -0.01732 -0.01702 2.73447 D35 -1.09153 0.00005 0.00000 0.05008 0.05009 -1.04144 D36 2.96701 0.00008 0.00000 0.04627 0.04641 3.01343 D37 0.86578 0.00012 0.00000 0.04429 0.04420 0.90998 D38 3.07418 -0.00006 0.00000 0.04117 0.04105 3.11522 D39 0.84953 -0.00003 0.00000 0.03736 0.03737 0.88690 D40 -1.25170 0.00001 0.00000 0.03538 0.03516 -1.21654 D41 1.03049 0.00017 0.00000 0.04589 0.04523 1.07572 D42 -1.19415 0.00021 0.00000 0.04208 0.04156 -1.15259 D43 2.98780 0.00025 0.00000 0.04010 0.03934 3.02714 D44 2.55441 0.00025 0.00000 0.10638 0.10610 2.66051 D45 -1.71241 0.00020 0.00000 0.10661 0.10669 -1.60572 D46 0.40731 0.00017 0.00000 0.09596 0.09598 0.50330 D47 0.82112 0.00029 0.00000 0.09184 0.09179 0.91291 D48 2.83749 0.00023 0.00000 0.09207 0.09237 2.92986 D49 -1.32598 0.00021 0.00000 0.08142 0.08167 -1.24431 D50 -0.96001 0.00042 0.00000 0.10632 0.10619 -0.85382 D51 1.05636 0.00036 0.00000 0.10655 0.10678 1.16313 D52 -3.10711 0.00034 0.00000 0.09590 0.09607 -3.01104 D53 0.10191 -0.00009 0.00000 -0.05767 -0.05769 0.04422 D54 1.85295 -0.00009 0.00000 -0.04163 -0.04198 1.81098 D55 -1.80585 0.00003 0.00000 -0.02737 -0.02764 -1.83349 D56 -1.69157 -0.00006 0.00000 -0.04342 -0.04308 -1.73464 D57 0.05947 -0.00006 0.00000 -0.02738 -0.02736 0.03211 D58 2.68385 0.00006 0.00000 -0.01313 -0.01302 2.67083 D59 1.92494 -0.00006 0.00000 -0.03255 -0.03232 1.89261 D60 -2.60721 -0.00007 0.00000 -0.01651 -0.01661 -2.62382 D61 0.01717 0.00006 0.00000 -0.00226 -0.00227 0.01490 D62 -1.21133 0.00015 0.00000 0.00131 0.00089 -1.21044 D63 1.93755 0.00013 0.00000 0.00242 0.00192 1.93947 D64 0.42071 -0.00007 0.00000 0.00506 0.00515 0.42586 D65 -2.71360 -0.00009 0.00000 0.00616 0.00618 -2.70742 D66 3.11562 -0.00005 0.00000 -0.00040 -0.00022 3.11539 D67 -0.01869 -0.00007 0.00000 0.00071 0.00081 -0.01788 D68 1.19084 -0.00005 0.00000 0.00052 0.00092 1.19175 D69 -1.96145 -0.00013 0.00000 -0.00035 0.00013 -1.96132 D70 -3.14125 0.00005 0.00000 0.00397 0.00382 -3.13743 D71 -0.01035 -0.00003 0.00000 0.00310 0.00303 -0.00732 D72 -0.47796 0.00015 0.00000 0.01559 0.01549 -0.46247 D73 2.65294 0.00007 0.00000 0.01472 0.01470 2.66764 D74 0.20354 -0.00028 0.00000 -0.12582 -0.12584 0.07770 D75 2.37657 -0.00032 0.00000 -0.13190 -0.13215 2.24442 D76 -1.86899 -0.00029 0.00000 -0.13733 -0.13720 -2.00619 D77 -1.94518 -0.00019 0.00000 -0.13211 -0.13191 -2.07709 D78 0.22785 -0.00024 0.00000 -0.13820 -0.13822 0.08963 D79 2.26547 -0.00020 0.00000 -0.14363 -0.14327 2.12220 D80 2.31270 -0.00033 0.00000 -0.13810 -0.13824 2.17446 D81 -1.79746 -0.00037 0.00000 -0.14418 -0.14455 -1.94201 D82 0.24017 -0.00034 0.00000 -0.14961 -0.14961 0.09056 D83 0.01213 0.00005 0.00000 0.00123 0.00109 0.01323 D84 -3.12368 0.00003 0.00000 0.00208 0.00188 -3.12181 D85 -0.00139 -0.00001 0.00000 -0.00267 -0.00253 -0.00392 D86 3.13174 -0.00007 0.00000 -0.00339 -0.00319 3.12855 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.267833 0.001800 NO RMS Displacement 0.054470 0.001200 NO Predicted change in Energy=-6.607064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044099 0.163572 -0.147981 2 6 0 0.254760 -0.085914 0.290486 3 6 0 -0.594198 2.490023 0.195967 4 6 0 -1.484471 1.488772 -0.189059 5 1 0 -1.649050 -0.637007 -0.600031 6 1 0 -2.444576 1.741389 -0.664345 7 6 0 1.281385 0.886994 -1.340529 8 1 0 2.228676 0.564138 -0.901132 9 6 0 0.811083 2.208357 -1.423700 10 1 0 1.338478 3.104154 -1.085902 11 1 0 -0.838194 3.549006 0.010963 12 1 0 0.693448 -1.090323 0.172112 13 6 0 0.415715 2.233264 1.260938 14 1 0 1.311808 2.890362 1.100316 15 1 0 -0.036018 2.543711 2.244142 16 6 0 0.848565 0.774401 1.352505 17 1 0 1.968193 0.706308 1.331899 18 1 0 0.520601 0.353168 2.344239 19 6 0 0.681195 0.137124 -2.477396 20 6 0 -0.099985 2.273688 -2.603101 21 8 0 0.761319 -1.007432 -2.891736 22 8 0 -0.762979 3.153933 -3.127608 23 8 0 -0.153588 1.003939 -3.209066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393388 0.000000 3 C 2.394386 2.713874 0.000000 4 C 1.397058 2.394687 1.394035 0.000000 5 H 1.100563 2.172835 3.394795 2.171387 0.000000 6 H 2.171975 3.396638 2.173588 1.100688 2.508737 7 C 2.711713 2.158870 2.906602 3.055811 3.385021 8 H 3.382121 2.395593 3.589050 3.892230 4.070647 9 C 3.041431 2.917466 2.162746 2.704017 3.850555 10 H 3.899153 3.639426 2.399079 3.373844 4.812242 11 H 3.395413 3.805959 1.102364 2.168466 4.307378 12 H 2.166513 1.102405 3.804928 3.394924 2.507787 13 C 2.898229 2.519180 1.489971 2.503491 3.995611 14 H 3.813651 3.260582 2.147319 3.383212 4.909194 15 H 3.521866 3.288807 2.123551 3.021817 4.561595 16 C 2.491335 1.490179 2.522401 2.886140 3.470238 17 H 3.399781 2.155924 3.322323 3.853110 4.315239 18 H 2.948795 2.116924 3.228622 3.424546 3.789004 19 C 2.898881 2.809406 3.782807 3.428344 3.090925 20 C 3.372174 3.750521 2.850584 2.891451 3.857983 21 O 3.486972 3.351467 4.858345 4.310344 3.346492 22 O 4.230776 4.818274 3.393437 3.453748 4.641658 23 O 3.296888 3.688006 3.741234 3.335679 3.425810 6 7 8 9 10 6 H 0.000000 7 C 3.882010 0.000000 8 H 4.825067 1.093007 0.000000 9 C 3.375499 1.405027 2.232958 0.000000 10 H 4.043060 2.232464 2.697828 1.093026 0.000000 11 H 2.510774 3.661347 4.375734 2.564316 2.477682 12 H 4.308764 2.558033 2.499204 3.666298 4.426319 13 C 3.482803 3.054416 3.278316 2.713710 2.667883 14 H 4.306343 3.157868 3.202774 2.662051 2.196808 15 H 3.860592 4.162947 4.352045 3.779300 3.645891 16 C 3.980896 2.729917 2.651000 3.124892 3.407872 17 H 4.952667 2.765180 2.252663 3.344904 3.462942 18 H 4.446460 3.800169 3.673481 4.209926 4.472440 19 C 3.953639 1.488287 2.249810 2.327477 3.342386 20 C 3.088564 2.329205 3.352898 1.491744 2.249610 21 O 4.774416 2.503110 2.930097 3.535378 4.527614 22 O 3.300108 3.537243 4.540290 2.505012 2.930386 23 O 3.502580 2.358868 3.345918 2.359819 3.338412 11 12 13 14 15 11 H 0.000000 12 H 4.888279 0.000000 13 C 2.205879 3.508405 0.000000 14 H 2.498602 4.133980 1.122747 0.000000 15 H 2.577051 4.246367 1.125668 1.801427 0.000000 16 C 3.513307 2.212371 1.524475 2.180708 2.169784 17 H 4.207329 2.489571 2.178720 2.292284 2.867944 18 H 4.183764 2.613748 2.172396 2.934401 2.262371 19 C 4.487918 2.920046 4.294115 4.558290 5.347801 20 C 3.000787 4.432596 3.898510 4.011078 4.855179 21 O 5.634291 3.065720 5.278849 5.606453 6.294728 22 O 3.164233 5.569833 4.636409 4.716943 5.454955 23 O 4.161087 4.066419 4.670790 4.927144 5.667645 16 17 18 19 20 16 C 0.000000 17 H 1.121886 0.000000 18 H 1.126292 1.801407 0.000000 19 C 3.886165 4.060919 4.829144 0.000000 20 C 4.335255 4.713626 5.343192 2.278365 0.000000 21 O 4.603925 4.715139 5.415221 1.219880 3.404541 22 O 5.322656 5.773852 6.279568 3.407279 1.220451 23 O 4.675996 5.021046 5.631806 1.408393 1.407953 21 22 23 21 O 0.000000 22 O 4.438026 0.000000 23 O 2.232345 2.236173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833873 -0.649491 1.455683 2 6 0 1.281611 -1.346753 0.335465 3 6 0 1.323612 1.365717 0.258947 4 6 0 0.862943 0.746809 1.420011 5 1 0 0.323671 -1.173582 2.278034 6 1 0 0.385138 1.333713 2.219235 7 6 0 -0.268913 -0.701560 -1.021118 8 1 0 0.168666 -1.348312 -1.785906 9 6 0 -0.282655 0.703378 -1.028953 10 1 0 0.117672 1.348877 -1.814940 11 1 0 1.197029 2.452339 0.123169 12 1 0 1.112371 -2.433342 0.258146 13 6 0 2.390668 0.728970 -0.563220 14 1 0 2.286469 1.049530 -1.634175 15 1 0 3.381695 1.125649 -0.205951 16 6 0 2.403925 -0.792795 -0.473345 17 1 0 2.400791 -1.236191 -1.503888 18 1 0 3.362490 -1.125793 0.015326 19 6 0 -1.459508 -1.145932 -0.246510 20 6 0 -1.473365 1.132380 -0.239353 21 8 0 -1.939318 -2.227738 0.049438 22 8 0 -1.957415 2.210219 0.066354 23 8 0 -2.154409 -0.012134 0.217371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575804 0.8588613 0.6517842 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 468.7193192328 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) = -0.513647217669E-01 A.U. after 14 cycles Convg = 0.5710D-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 -0.000159190 -0.000209434 -0.000182539 2 6 -0.000222002 -0.000353982 0.000431266 3 6 -0.000621560 -0.000488067 -0.000846169 4 6 0.001137444 0.001070465 0.000568791 5 1 -0.000014417 -0.000046616 -0.000011993 6 1 0.000151086 0.000085319 0.000050963 7 6 0.001637477 -0.003372522 0.000272490 8 1 0.000277713 0.000231630 -0.000185574 9 6 -0.001802393 0.003599293 -0.001000699 10 1 -0.000147404 0.000136140 0.000188852 11 1 -0.000510422 -0.000124761 -0.000343706 12 1 0.000009105 0.000050824 -0.000119785 13 6 0.000210337 -0.001276247 0.000812825 14 1 0.000158647 -0.000114883 0.000587251 15 1 -0.000124443 0.000020779 0.000014946 16 6 -0.000292405 0.001317331 0.000000084 17 1 0.000002974 -0.000108455 -0.000336158 18 1 0.000167756 0.000229659 0.000137567 19 6 -0.000411180 0.000292164 0.000247208 20 6 0.001081977 0.000530860 0.001130013 21 8 0.000348719 -0.001724024 -0.000346882 22 8 0.000027529 -0.000275159 -0.000120456 23 8 -0.000905347 0.000529685 -0.000948297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599293 RMS 0.000848844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003062415 RMS 0.000407242 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 12 16 17 18 20 24 25 26 27 34 35 36 37 40 41 42 43 44 45 46 47 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 --- -0.08808 0.00133 0.00376 0.00727 0.00886 Eigenvalues --- 0.00996 0.01167 0.01505 0.01811 0.02105 Eigenvalues --- 0.02195 0.02555 0.02705 0.03104 0.03173 Eigenvalues --- 0.03413 0.03449 0.03559 0.03729 0.03789 Eigenvalues --- 0.03882 0.04248 0.04449 0.04483 0.05183 Eigenvalues --- 0.05929 0.06386 0.06599 0.07003 0.07306 Eigenvalues --- 0.07969 0.09686 0.09838 0.10193 0.10905 Eigenvalues --- 0.11856 0.13632 0.15371 0.16598 0.22241 Eigenvalues --- 0.28818 0.29829 0.32891 0.33792 0.34909 Eigenvalues --- 0.36915 0.38423 0.39410 0.39847 0.39890 Eigenvalues --- 0.40152 0.40442 0.40615 0.40660 0.40858 Eigenvalues --- 0.44493 0.45127 0.47699 0.48576 0.51560 Eigenvalues --- 0.69069 0.97258 0.98995 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.60431 0.60147 -0.15029 -0.13040 0.11791 D6 D64 R7 D73 D33 1 -0.11399 -0.11376 -0.11332 0.11242 0.10515 RFO step: Lambda0=3.991571029D-08 Lambda=-2.63729839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950240 RMS(Int)= 0.00045314 Iteration 2 RMS(Cart)= 0.00057640 RMS(Int)= 0.00011010 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 -0.00005 0.00000 0.00052 0.00057 2.63369 R2 2.64006 0.00024 0.00000 -0.00041 -0.00032 2.63973 R3 2.07976 0.00005 0.00000 0.00006 0.00006 2.07982 R4 4.07967 0.00026 0.00000 0.00346 0.00345 4.08313 R5 2.08324 -0.00003 0.00000 0.00000 0.00000 2.08324 R6 2.81603 0.00044 0.00000 0.00070 0.00071 2.81674 R7 2.63434 -0.00137 0.00000 -0.00141 -0.00138 2.63297 R8 4.08700 0.00009 0.00000 0.00142 0.00137 4.08837 R9 2.08317 0.00005 0.00000 0.00021 0.00021 2.08338 R10 2.81564 0.00104 0.00000 0.00162 0.00161 2.81725 R11 2.08000 -0.00013 0.00000 -0.00012 -0.00012 2.07987 R12 2.06548 0.00010 0.00000 0.00000 0.00000 2.06549 R13 2.65512 0.00306 0.00000 0.00881 0.00865 2.66376 R14 2.81246 0.00079 0.00000 0.00193 0.00191 2.81437 R15 2.06552 0.00010 0.00000 -0.00020 -0.00020 2.06532 R16 2.81899 -0.00091 0.00000 -0.00658 -0.00661 2.81238 R17 2.12169 -0.00002 0.00000 -0.00046 -0.00046 2.12123 R18 2.12721 0.00007 0.00000 0.00091 0.00091 2.12812 R19 2.88084 -0.00076 0.00000 -0.00288 -0.00287 2.87797 R20 2.12006 0.00002 0.00000 0.00098 0.00098 2.12103 R21 2.12838 -0.00001 0.00000 -0.00028 -0.00028 2.12811 R22 2.30524 0.00176 0.00000 0.00199 0.00199 2.30723 R23 2.66148 0.00133 0.00000 0.00168 0.00174 2.66322 R24 2.30632 -0.00016 0.00000 0.00010 0.00010 2.30642 R25 2.66064 0.00085 0.00000 0.00399 0.00404 2.66469 A1 2.06340 -0.00018 0.00000 -0.00144 -0.00157 2.06183 A2 2.10760 0.00006 0.00000 -0.00008 -0.00002 2.10758 A3 2.09979 0.00013 0.00000 0.00126 0.00132 2.10112 A4 1.69597 -0.00007 0.00000 -0.00220 -0.00219 1.69379 A5 2.09472 0.00011 0.00000 -0.00167 -0.00163 2.09309 A6 2.08557 -0.00035 0.00000 0.00592 0.00575 2.09132 A7 1.71150 -0.00027 0.00000 -0.00134 -0.00130 1.71020 A8 1.65967 0.00038 0.00000 -0.00334 -0.00341 1.65627 A9 2.03081 0.00022 0.00000 -0.00146 -0.00134 2.02947 A10 1.68563 -0.00007 0.00000 0.00458 0.00465 1.69028 A11 2.09702 -0.00018 0.00000 -0.00554 -0.00550 2.09152 A12 2.10193 -0.00032 0.00000 -0.00722 -0.00742 2.09451 A13 1.71454 -0.00022 0.00000 -0.00626 -0.00623 1.70831 A14 1.64328 0.00047 0.00000 0.00968 0.00955 1.65283 A15 2.02141 0.00044 0.00000 0.00978 0.00991 2.03133 A16 2.06221 0.00057 0.00000 0.00140 0.00125 2.06346 A17 2.10059 -0.00015 0.00000 0.00013 0.00020 2.10079 A18 2.10771 -0.00040 0.00000 -0.00124 -0.00117 2.10654 A19 1.54610 0.00024 0.00000 0.00278 0.00285 1.54895 A20 1.88532 -0.00044 0.00000 -0.00625 -0.00652 1.87881 A21 1.72973 0.00021 0.00000 0.01242 0.01256 1.74230 A22 2.20396 -0.00005 0.00000 -0.00449 -0.00451 2.19945 A23 2.10339 0.00016 0.00000 0.00144 0.00139 2.10478 A24 1.86883 -0.00011 0.00000 -0.00081 -0.00078 1.86805 A25 1.87093 -0.00025 0.00000 0.00452 0.00423 1.87515 A26 1.54613 0.00002 0.00000 0.00100 0.00112 1.54725 A27 1.76150 0.00030 0.00000 -0.01226 -0.01207 1.74942 A28 2.20303 0.00014 0.00000 -0.00259 -0.00261 2.20042 A29 1.86755 -0.00021 0.00000 -0.00051 -0.00049 1.86706 A30 2.09802 0.00005 0.00000 0.00624 0.00624 2.10426 A31 1.91544 0.00028 0.00000 0.00571 0.00590 1.92134 A32 1.88049 0.00004 0.00000 -0.00476 -0.00458 1.87592 A33 1.98263 -0.00008 0.00000 -0.00059 -0.00119 1.98144 A34 1.85859 -0.00011 0.00000 -0.00211 -0.00219 1.85639 A35 1.91989 -0.00016 0.00000 -0.00061 -0.00043 1.91946 A36 1.90223 0.00002 0.00000 0.00213 0.00229 1.90453 A37 1.97853 0.00033 0.00000 0.00339 0.00281 1.98133 A38 1.92788 -0.00020 0.00000 -0.00651 -0.00632 1.92156 A39 1.87086 0.00000 0.00000 0.00354 0.00370 1.87457 A40 1.91808 0.00008 0.00000 0.00112 0.00130 1.91938 A41 1.90510 -0.00032 0.00000 -0.00085 -0.00070 1.90441 A42 1.85884 0.00008 0.00000 -0.00084 -0.00092 1.85792 A43 2.35421 -0.00018 0.00000 -0.00315 -0.00312 2.35109 A44 1.90262 -0.00044 0.00000 -0.00041 -0.00049 1.90214 A45 2.02633 0.00062 0.00000 0.00354 0.00358 2.02990 A46 2.35061 0.00004 0.00000 0.00205 0.00209 2.35270 A47 1.90078 0.00051 0.00000 0.00254 0.00246 1.90324 A48 2.03175 -0.00054 0.00000 -0.00459 -0.00454 2.02721 A49 1.88483 0.00026 0.00000 -0.00065 -0.00065 1.88418 D1 -1.14782 -0.00037 0.00000 -0.00006 0.00003 -1.14779 D2 -2.95681 -0.00003 0.00000 0.00336 0.00337 -2.95344 D3 0.59782 -0.00004 0.00000 -0.00394 -0.00398 0.59384 D4 1.82577 -0.00027 0.00000 -0.00169 -0.00161 1.82415 D5 0.01678 0.00007 0.00000 0.00173 0.00173 0.01850 D6 -2.71177 0.00006 0.00000 -0.00557 -0.00562 -2.71740 D7 0.01312 -0.00002 0.00000 -0.01275 -0.01274 0.00038 D8 2.98558 0.00007 0.00000 -0.01096 -0.01097 2.97461 D9 -2.96125 -0.00011 0.00000 -0.01099 -0.01097 -2.97222 D10 0.01121 -0.00003 0.00000 -0.00921 -0.00920 0.00201 D11 -3.08633 -0.00012 0.00000 0.02686 0.02679 -3.05954 D12 0.96447 -0.00007 0.00000 0.03198 0.03196 0.99642 D13 -0.97983 0.00010 0.00000 0.02962 0.02963 -0.95020 D14 -0.96037 -0.00008 0.00000 0.02427 0.02427 -0.93610 D15 3.09043 -0.00003 0.00000 0.02940 0.02943 3.11986 D16 1.14614 0.00014 0.00000 0.02704 0.02710 1.17324 D17 1.09157 0.00018 0.00000 0.02185 0.02197 1.11354 D18 -1.14082 0.00023 0.00000 0.02698 0.02714 -1.11369 D19 -3.08512 0.00039 0.00000 0.02461 0.02481 -3.06031 D20 -0.62040 0.00016 0.00000 0.04418 0.04422 -0.57619 D21 -2.78178 -0.00004 0.00000 0.04522 0.04530 -2.73648 D22 1.48299 -0.00003 0.00000 0.04763 0.04763 1.53062 D23 1.14605 0.00024 0.00000 0.04083 0.04078 1.18683 D24 -1.01532 0.00004 0.00000 0.04187 0.04187 -0.97346 D25 -3.03374 0.00005 0.00000 0.04427 0.04419 -2.98954 D26 2.91951 0.00017 0.00000 0.03728 0.03727 2.95679 D27 0.75814 -0.00003 0.00000 0.03832 0.03836 0.79650 D28 -1.26028 -0.00002 0.00000 0.04072 0.04069 -1.21959 D29 1.14672 0.00039 0.00000 0.00276 0.00265 1.14937 D30 -1.82502 0.00028 0.00000 0.00083 0.00073 -1.82429 D31 2.95345 0.00005 0.00000 -0.00322 -0.00325 2.95020 D32 -0.01829 -0.00007 0.00000 -0.00515 -0.00517 -0.02346 D33 -0.57697 -0.00005 0.00000 -0.00994 -0.00984 -0.58681 D34 2.73447 -0.00016 0.00000 -0.01188 -0.01176 2.72272 D35 -1.04144 0.00005 0.00000 0.03114 0.03116 -1.01028 D36 3.01343 -0.00005 0.00000 0.03260 0.03264 3.04607 D37 0.90998 -0.00013 0.00000 0.02705 0.02705 0.93703 D38 3.11522 0.00030 0.00000 0.03718 0.03714 -3.13082 D39 0.88690 0.00020 0.00000 0.03864 0.03863 0.92553 D40 -1.21654 0.00012 0.00000 0.03309 0.03303 -1.18351 D41 1.07572 -0.00020 0.00000 0.02623 0.02610 1.10183 D42 -1.15259 -0.00031 0.00000 0.02769 0.02759 -1.12501 D43 3.02714 -0.00039 0.00000 0.02214 0.02199 3.04913 D44 2.66051 0.00006 0.00000 0.05303 0.05294 2.71346 D45 -1.60572 0.00011 0.00000 0.05091 0.05091 -1.55481 D46 0.50330 0.00011 0.00000 0.04989 0.04986 0.55315 D47 0.91291 -0.00008 0.00000 0.04305 0.04308 0.95599 D48 2.92986 -0.00004 0.00000 0.04093 0.04104 2.97090 D49 -1.24431 -0.00003 0.00000 0.03991 0.03999 -1.20432 D50 -0.85382 -0.00015 0.00000 0.04351 0.04344 -0.81038 D51 1.16313 -0.00010 0.00000 0.04139 0.04141 1.20454 D52 -3.01104 -0.00010 0.00000 0.04037 0.04036 -2.97068 D53 0.04422 -0.00003 0.00000 -0.03613 -0.03610 0.00812 D54 1.81098 -0.00014 0.00000 -0.03235 -0.03242 1.77855 D55 -1.83349 -0.00017 0.00000 -0.02400 -0.02404 -1.85753 D56 -1.73464 0.00003 0.00000 -0.03253 -0.03242 -1.76706 D57 0.03211 -0.00008 0.00000 -0.02874 -0.02874 0.00337 D58 2.67083 -0.00011 0.00000 -0.02039 -0.02036 2.65047 D59 1.89261 -0.00002 0.00000 -0.02502 -0.02494 1.86767 D60 -2.62382 -0.00013 0.00000 -0.02124 -0.02126 -2.64508 D61 0.01490 -0.00016 0.00000 -0.01289 -0.01288 0.00202 D62 -1.21044 -0.00031 0.00000 0.00183 0.00166 -1.20877 D63 1.93947 -0.00024 0.00000 0.00566 0.00547 1.94495 D64 0.42586 0.00013 0.00000 0.01285 0.01290 0.43876 D65 -2.70742 0.00020 0.00000 0.01669 0.01671 -2.69071 D66 3.11539 0.00011 0.00000 0.00394 0.00399 3.11938 D67 -0.01788 0.00019 0.00000 0.00778 0.00780 -0.01008 D68 1.19175 0.00019 0.00000 0.01370 0.01385 1.20560 D69 -1.96132 0.00032 0.00000 0.01423 0.01441 -1.94691 D70 -3.13743 -0.00003 0.00000 0.01350 0.01343 -3.12400 D71 -0.00732 0.00010 0.00000 0.01403 0.01399 0.00667 D72 -0.46247 -0.00003 0.00000 0.01836 0.01835 -0.44412 D73 2.66764 0.00010 0.00000 0.01889 0.01891 2.68655 D74 0.07770 -0.00014 0.00000 -0.06323 -0.06325 0.01446 D75 2.24442 -0.00010 0.00000 -0.06844 -0.06849 2.17593 D76 -2.00619 -0.00014 0.00000 -0.06930 -0.06926 -2.07545 D77 -2.07709 -0.00034 0.00000 -0.06983 -0.06978 -2.14687 D78 0.08963 -0.00029 0.00000 -0.07503 -0.07503 0.01460 D79 2.12220 -0.00033 0.00000 -0.07590 -0.07580 2.04640 D80 2.17446 -0.00013 0.00000 -0.06816 -0.06822 2.10624 D81 -1.94201 -0.00009 0.00000 -0.07337 -0.07346 -2.01547 D82 0.09056 -0.00013 0.00000 -0.07424 -0.07424 0.01632 D83 0.01323 -0.00012 0.00000 0.00110 0.00102 0.01425 D84 -3.12181 -0.00006 0.00000 0.00416 0.00408 -3.11773 D85 -0.00392 0.00002 0.00000 -0.00912 -0.00907 -0.01300 D86 3.12855 0.00012 0.00000 -0.00866 -0.00859 3.11996 Item Value Threshold Converged? Maximum Force 0.003062 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.122023 0.001800 NO RMS Displacement 0.029502 0.001200 NO Predicted change in Energy=-1.458142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041201 0.155888 -0.136238 2 6 0 0.259326 -0.084765 0.303172 3 6 0 -0.596670 2.486936 0.183592 4 6 0 -1.481366 1.480205 -0.197338 5 1 0 -1.645687 -0.652467 -0.574951 6 1 0 -2.437666 1.726830 -0.683173 7 6 0 1.277401 0.864322 -1.349513 8 1 0 2.227307 0.527397 -0.926636 9 6 0 0.827767 2.198479 -1.419027 10 1 0 1.368069 3.079093 -1.062562 11 1 0 -0.844160 3.541386 -0.022163 12 1 0 0.698617 -1.090234 0.196637 13 6 0 0.391698 2.238500 1.271696 14 1 0 1.272876 2.924177 1.155994 15 1 0 -0.100589 2.516115 2.245759 16 6 0 0.863825 0.792464 1.345672 17 1 0 1.983688 0.751098 1.282555 18 1 0 0.584935 0.364368 2.349244 19 6 0 0.652203 0.133495 -2.486628 20 6 0 -0.077099 2.291215 -2.596947 21 8 0 0.707659 -1.011832 -2.905945 22 8 0 -0.716182 3.188769 -3.121919 23 8 0 -0.166685 1.024188 -3.209303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393687 0.000000 3 C 2.394511 2.713056 0.000000 4 C 1.396887 2.393668 1.393306 0.000000 5 H 1.100595 2.173121 3.395832 2.172069 0.000000 6 H 2.171891 3.395367 2.172167 1.100622 2.509979 7 C 2.711057 2.160697 2.914692 3.052477 3.383052 8 H 3.383178 2.400025 3.612097 3.897945 4.063969 9 C 3.051355 2.915870 2.163473 2.709343 3.867600 10 H 3.899716 3.620019 2.400781 3.379990 4.821310 11 H 3.393145 3.804273 1.102475 2.164529 4.305394 12 H 2.165778 1.102404 3.804482 3.393331 2.506541 13 C 2.893570 2.520540 1.490825 2.498287 3.989828 14 H 3.832524 3.287602 2.152196 3.391521 4.930169 15 H 3.482719 3.266154 2.121198 2.991384 4.514825 16 C 2.496079 1.490556 2.520855 2.890292 3.474805 17 H 3.393700 2.152042 3.298348 3.837744 4.311923 18 H 2.977482 2.119942 3.254463 3.464068 3.815828 19 C 2.896973 2.825769 3.772061 3.406845 3.090719 20 C 3.397675 3.764193 2.835429 2.896174 3.900538 21 O 3.477550 3.370294 4.846430 4.282363 3.331803 22 O 4.268289 4.837239 3.381310 3.472444 4.701714 23 O 3.310959 3.707929 3.719712 3.317872 3.455203 6 7 8 9 10 6 H 0.000000 7 C 3.871647 0.000000 8 H 4.822850 1.093008 0.000000 9 C 3.380383 1.409602 2.234654 0.000000 10 H 4.056620 2.235122 2.695909 1.092920 0.000000 11 H 2.503759 3.664635 4.397285 2.559290 2.487991 12 H 4.306528 2.558488 2.493063 3.666427 4.406477 13 C 3.476869 3.089267 3.336165 2.726123 2.666207 14 H 4.310951 3.243546 3.315546 2.712101 2.225994 15 H 3.829300 4.189661 4.408877 3.793863 3.663181 16 C 3.986113 2.727679 2.663217 3.101893 3.358947 17 H 4.936042 2.727534 2.233812 3.275609 3.361268 18 H 4.493103 3.796085 3.668153 4.197951 4.429836 19 C 3.916434 1.489299 2.251596 2.331256 3.349175 20 C 3.090847 2.329546 3.348325 1.488247 2.250245 21 O 4.725891 2.503406 2.931931 3.539979 4.535402 22 O 3.323891 3.538198 4.535008 2.502857 2.932078 23 O 3.468774 2.360033 3.344931 2.360716 3.344638 11 12 13 14 15 11 H 0.000000 12 H 4.886710 0.000000 13 C 2.213352 3.511470 0.000000 14 H 2.500168 4.167210 1.122504 0.000000 15 H 2.597604 4.224143 1.126151 1.800142 0.000000 16 C 3.513511 2.211815 1.522957 2.178876 2.170536 17 H 4.181473 2.494219 2.178742 2.289879 2.896077 18 H 4.214182 2.600482 2.170443 2.906842 2.260679 19 C 4.463901 2.949504 4.315542 4.630533 5.351548 20 C 2.963245 4.454216 3.897300 4.038272 4.847983 21 O 5.608577 3.103585 5.302563 5.684275 6.296009 22 O 3.122371 5.596814 4.629715 4.725135 5.444574 23 O 4.117417 4.101213 4.676077 4.973742 5.655786 16 17 18 19 20 16 C 0.000000 17 H 1.122402 0.000000 18 H 1.126145 1.801081 0.000000 19 C 3.894296 4.044876 4.841847 0.000000 20 C 4.321555 4.655034 5.349376 2.280308 0.000000 21 O 4.621268 4.720138 5.433782 1.220932 3.409024 22 O 5.310185 5.712349 6.293152 3.407458 1.220502 23 O 4.675836 4.987531 5.647808 1.409315 1.410093 21 22 23 21 O 0.000000 22 O 4.440610 0.000000 23 O 2.236488 2.234948 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847467 -0.690099 1.441600 2 6 0 1.298198 -1.354713 0.302524 3 6 0 1.308267 1.358297 0.290331 4 6 0 0.853143 0.706760 1.434737 5 1 0 0.351525 -1.240791 2.255289 6 1 0 0.363246 1.269136 2.244122 7 6 0 -0.277226 -0.703553 -1.025121 8 1 0 0.144559 -1.346335 -1.802034 9 6 0 -0.279577 0.706047 -1.026459 10 1 0 0.137107 1.349561 -1.805392 11 1 0 1.158010 2.445050 0.181505 12 1 0 1.143331 -2.441593 0.202518 13 6 0 2.399870 0.755275 -0.526569 14 1 0 2.340916 1.127780 -1.583820 15 1 0 3.378193 1.129051 -0.112574 16 6 0 2.400751 -0.767600 -0.510760 17 1 0 2.357630 -1.161922 -1.560731 18 1 0 3.372585 -1.131278 -0.073175 19 6 0 -1.466297 -1.141004 -0.242333 20 6 0 -1.468040 1.139303 -0.242416 21 8 0 -1.948961 -2.222568 0.054200 22 8 0 -1.953641 2.218038 0.057830 23 8 0 -2.153202 -0.001839 0.223105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566580 0.8575737 0.6508035 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 468.5454169125 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) = -0.514936049107E-01 A.U. after 14 cycles Convg = 0.8473D-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 0.000308378 0.000190720 -0.000108834 2 6 0.000051353 -0.000154126 -0.000180446 3 6 0.000448861 0.000123217 -0.000506319 4 6 -0.000022886 -0.000083007 0.000108405 5 1 0.000020585 0.000028397 -0.000003238 6 1 0.000006497 -0.000029158 -0.000040307 7 6 -0.000461991 0.000370901 0.000331638 8 1 -0.000031201 -0.000062239 -0.000123210 9 6 0.000145839 -0.001052790 0.000583865 10 1 -0.000050592 0.000031446 -0.000044525 11 1 0.000123078 0.000006571 0.000296455 12 1 0.000035792 0.000016552 0.000009187 13 6 -0.000330118 0.000178142 -0.000039933 14 1 -0.000008157 -0.000052433 -0.000047748 15 1 -0.000031083 -0.000119398 -0.000026460 16 6 0.000014513 0.000030442 -0.000060119 17 1 -0.000024115 0.000058163 -0.000006934 18 1 0.000024718 0.000074910 0.000032262 19 6 -0.000044544 0.000072016 -0.000262029 20 6 -0.000315000 -0.000691743 -0.000645418 21 8 -0.000268292 0.000863398 0.000239199 22 8 -0.000092399 0.000060476 -0.000001112 23 8 0.000500765 0.000139542 0.000495622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052790 RMS 0.000280068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904269 RMS 0.000155644 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08843 0.00114 0.00402 0.00767 0.00883 Eigenvalues --- 0.01006 0.01197 0.01501 0.01857 0.02097 Eigenvalues --- 0.02260 0.02525 0.02691 0.03116 0.03187 Eigenvalues --- 0.03402 0.03454 0.03562 0.03724 0.03778 Eigenvalues --- 0.03904 0.04272 0.04445 0.04501 0.05235 Eigenvalues --- 0.05926 0.06361 0.06597 0.06942 0.07303 Eigenvalues --- 0.08021 0.09681 0.09848 0.10191 0.10921 Eigenvalues --- 0.11969 0.13618 0.15367 0.16513 0.22285 Eigenvalues --- 0.28884 0.29815 0.32978 0.33768 0.34959 Eigenvalues --- 0.36961 0.38407 0.39421 0.39860 0.39889 Eigenvalues --- 0.40153 0.40450 0.40642 0.40656 0.40862 Eigenvalues --- 0.44546 0.45122 0.47777 0.48680 0.51691 Eigenvalues --- 0.69026 0.97318 0.99242 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.60229 0.60144 -0.14981 -0.13022 0.11972 D6 R7 D73 D64 D33 1 -0.11728 -0.11341 0.10978 -0.10844 0.10415 RFO step: Lambda0=1.879643732D-06 Lambda=-2.83164815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00824194 RMS(Int)= 0.00003452 Iteration 2 RMS(Cart)= 0.00004460 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00023 0.00000 -0.00138 -0.00138 2.63231 R2 2.63973 -0.00013 0.00000 0.00079 0.00080 2.64053 R3 2.07982 -0.00003 0.00000 0.00010 0.00010 2.07993 R4 4.08313 -0.00039 0.00000 0.00438 0.00438 4.08750 R5 2.08324 0.00000 0.00000 -0.00005 -0.00005 2.08319 R6 2.81674 0.00004 0.00000 -0.00037 -0.00038 2.81637 R7 2.63297 -0.00005 0.00000 -0.00073 -0.00072 2.63224 R8 4.08837 -0.00038 0.00000 -0.00269 -0.00269 4.08568 R9 2.08338 -0.00008 0.00000 -0.00016 -0.00016 2.08322 R10 2.81725 -0.00030 0.00000 -0.00087 -0.00087 2.81638 R11 2.07987 0.00001 0.00000 0.00004 0.00004 2.07991 R12 2.06549 -0.00006 0.00000 -0.00018 -0.00018 2.06530 R13 2.66376 -0.00075 0.00000 -0.00317 -0.00318 2.66058 R14 2.81437 -0.00030 0.00000 -0.00029 -0.00029 2.81408 R15 2.06532 -0.00001 0.00000 0.00003 0.00003 2.06535 R16 2.81238 0.00040 0.00000 0.00248 0.00248 2.81486 R17 2.12123 -0.00003 0.00000 -0.00014 -0.00014 2.12109 R18 2.12812 -0.00004 0.00000 0.00001 0.00001 2.12813 R19 2.87797 -0.00002 0.00000 0.00015 0.00015 2.87812 R20 2.12103 -0.00003 0.00000 0.00018 0.00018 2.12122 R21 2.12811 -0.00001 0.00000 -0.00006 -0.00006 2.12804 R22 2.30723 -0.00090 0.00000 -0.00098 -0.00098 2.30625 R23 2.66322 -0.00063 0.00000 -0.00084 -0.00083 2.66239 R24 2.30642 0.00009 0.00000 0.00020 0.00020 2.30662 R25 2.66469 -0.00078 0.00000 -0.00298 -0.00297 2.66172 A1 2.06183 0.00010 0.00000 0.00169 0.00168 2.06350 A2 2.10758 -0.00004 0.00000 -0.00046 -0.00045 2.10713 A3 2.10112 -0.00005 0.00000 -0.00123 -0.00123 2.09989 A4 1.69379 -0.00015 0.00000 -0.00580 -0.00579 1.68800 A5 2.09309 0.00001 0.00000 0.00062 0.00062 2.09371 A6 2.09132 -0.00004 0.00000 0.00216 0.00213 2.09345 A7 1.71020 0.00006 0.00000 0.00114 0.00114 1.71134 A8 1.65627 0.00002 0.00000 -0.00185 -0.00185 1.65441 A9 2.02947 0.00005 0.00000 -0.00017 -0.00016 2.02931 A10 1.69028 -0.00014 0.00000 -0.00172 -0.00172 1.68856 A11 2.09152 0.00010 0.00000 0.00281 0.00281 2.09433 A12 2.09451 0.00000 0.00000 -0.00175 -0.00176 2.09274 A13 1.70831 0.00013 0.00000 0.00299 0.00300 1.71131 A14 1.65283 0.00005 0.00000 0.00280 0.00280 1.65562 A15 2.03133 -0.00012 0.00000 -0.00262 -0.00261 2.02872 A16 2.06346 -0.00005 0.00000 -0.00029 -0.00030 2.06316 A17 2.10079 -0.00001 0.00000 -0.00079 -0.00078 2.10001 A18 2.10654 0.00005 0.00000 0.00085 0.00085 2.10739 A19 1.54895 -0.00005 0.00000 -0.00273 -0.00272 1.54624 A20 1.87881 0.00010 0.00000 -0.00158 -0.00161 1.87720 A21 1.74230 0.00003 0.00000 0.00341 0.00343 1.74573 A22 2.19945 0.00007 0.00000 0.00311 0.00311 2.20256 A23 2.10478 0.00006 0.00000 -0.00176 -0.00175 2.10303 A24 1.86805 -0.00015 0.00000 -0.00074 -0.00074 1.86731 A25 1.87515 0.00012 0.00000 0.00310 0.00309 1.87824 A26 1.54725 -0.00007 0.00000 -0.00010 -0.00010 1.54715 A27 1.74942 -0.00004 0.00000 -0.00462 -0.00461 1.74481 A28 2.20042 0.00000 0.00000 0.00113 0.00113 2.20155 A29 1.86706 0.00000 0.00000 0.00065 0.00065 1.86771 A30 2.10426 0.00000 0.00000 -0.00122 -0.00123 2.10303 A31 1.92134 -0.00004 0.00000 0.00007 0.00008 1.92142 A32 1.87592 0.00001 0.00000 -0.00059 -0.00057 1.87534 A33 1.98144 0.00006 0.00000 0.00063 0.00058 1.98202 A34 1.85639 0.00006 0.00000 0.00123 0.00122 1.85762 A35 1.91946 -0.00006 0.00000 -0.00037 -0.00036 1.91910 A36 1.90453 -0.00003 0.00000 -0.00093 -0.00092 1.90361 A37 1.98133 -0.00007 0.00000 0.00082 0.00077 1.98210 A38 1.92156 0.00005 0.00000 -0.00066 -0.00064 1.92092 A39 1.87457 0.00007 0.00000 0.00144 0.00145 1.87601 A40 1.91938 -0.00003 0.00000 -0.00048 -0.00047 1.91891 A41 1.90441 -0.00001 0.00000 -0.00066 -0.00065 1.90376 A42 1.85792 -0.00001 0.00000 -0.00049 -0.00050 1.85742 A43 2.35109 0.00010 0.00000 0.00138 0.00139 2.35248 A44 1.90214 0.00025 0.00000 0.00074 0.00073 1.90287 A45 2.02990 -0.00036 0.00000 -0.00211 -0.00211 2.02780 A46 2.35270 0.00005 0.00000 -0.00091 -0.00091 2.35179 A47 1.90324 -0.00011 0.00000 -0.00078 -0.00079 1.90245 A48 2.02721 0.00006 0.00000 0.00169 0.00170 2.02890 A49 1.88418 0.00001 0.00000 0.00019 0.00019 1.88437 D1 -1.14779 0.00002 0.00000 -0.00197 -0.00196 -1.14976 D2 -2.95344 0.00003 0.00000 0.00012 0.00012 -2.95333 D3 0.59384 -0.00005 0.00000 -0.00715 -0.00716 0.58668 D4 1.82415 0.00002 0.00000 -0.00212 -0.00211 1.82205 D5 0.01850 0.00003 0.00000 -0.00003 -0.00003 0.01848 D6 -2.71740 -0.00005 0.00000 -0.00730 -0.00731 -2.72470 D7 0.00038 0.00003 0.00000 -0.00073 -0.00073 -0.00035 D8 2.97461 -0.00001 0.00000 -0.00216 -0.00216 2.97245 D9 -2.97222 0.00003 0.00000 -0.00066 -0.00066 -2.97288 D10 0.00201 -0.00001 0.00000 -0.00209 -0.00209 -0.00008 D11 -3.05954 0.00006 0.00000 0.01062 0.01062 -3.04891 D12 0.99642 -0.00001 0.00000 0.00868 0.00868 1.00510 D13 -0.95020 0.00012 0.00000 0.00859 0.00859 -0.94161 D14 -0.93610 0.00005 0.00000 0.01014 0.01014 -0.92596 D15 3.11986 -0.00002 0.00000 0.00819 0.00819 3.12805 D16 1.17324 0.00011 0.00000 0.00810 0.00810 1.18134 D17 1.11354 0.00012 0.00000 0.00979 0.00979 1.12333 D18 -1.11369 0.00005 0.00000 0.00784 0.00785 -1.10584 D19 -3.06031 0.00018 0.00000 0.00775 0.00776 -3.05255 D20 -0.57619 0.00006 0.00000 0.01720 0.01720 -0.55899 D21 -2.73648 0.00011 0.00000 0.01774 0.01774 -2.71873 D22 1.53062 0.00005 0.00000 0.01787 0.01787 1.54849 D23 1.18683 -0.00011 0.00000 0.00974 0.00973 1.19656 D24 -0.97346 -0.00006 0.00000 0.01028 0.01028 -0.96318 D25 -2.98954 -0.00012 0.00000 0.01041 0.01040 -2.97914 D26 2.95679 -0.00002 0.00000 0.01003 0.01003 2.96681 D27 0.79650 0.00003 0.00000 0.01057 0.01057 0.80707 D28 -1.21959 -0.00003 0.00000 0.01071 0.01070 -1.20889 D29 1.14937 -0.00006 0.00000 0.00062 0.00062 1.14999 D30 -1.82429 -0.00002 0.00000 0.00223 0.00222 -1.82207 D31 2.95020 0.00003 0.00000 0.00382 0.00382 2.95402 D32 -0.02346 0.00007 0.00000 0.00542 0.00543 -0.01803 D33 -0.58681 -0.00004 0.00000 -0.00125 -0.00124 -0.58806 D34 2.72272 0.00000 0.00000 0.00036 0.00036 2.72308 D35 -1.01028 -0.00002 0.00000 0.00728 0.00729 -1.00299 D36 3.04607 -0.00001 0.00000 0.00545 0.00546 3.05153 D37 0.93703 0.00001 0.00000 0.00709 0.00709 0.94412 D38 -3.13082 -0.00012 0.00000 0.00411 0.00411 -3.12671 D39 0.92553 -0.00011 0.00000 0.00228 0.00228 0.92781 D40 -1.18351 -0.00010 0.00000 0.00392 0.00391 -1.17960 D41 1.10183 -0.00002 0.00000 0.00573 0.00573 1.10755 D42 -1.12501 -0.00002 0.00000 0.00390 0.00389 -1.12112 D43 3.04913 0.00000 0.00000 0.00554 0.00553 3.05466 D44 2.71346 -0.00004 0.00000 0.01151 0.01150 2.72496 D45 -1.55481 0.00002 0.00000 0.01268 0.01267 -1.54214 D46 0.55315 0.00003 0.00000 0.01149 0.01148 0.56464 D47 0.95599 0.00010 0.00000 0.01217 0.01217 0.96816 D48 2.97090 0.00015 0.00000 0.01334 0.01334 2.98425 D49 -1.20432 0.00016 0.00000 0.01215 0.01215 -1.19216 D50 -0.81038 -0.00006 0.00000 0.00780 0.00780 -0.80257 D51 1.20454 -0.00001 0.00000 0.00897 0.00897 1.21352 D52 -2.97068 0.00001 0.00000 0.00778 0.00779 -2.96289 D53 0.00812 0.00001 0.00000 -0.00944 -0.00945 -0.00133 D54 1.77855 0.00002 0.00000 -0.00654 -0.00655 1.77200 D55 -1.85753 0.00001 0.00000 -0.00580 -0.00580 -1.86334 D56 -1.76706 -0.00003 0.00000 -0.00603 -0.00602 -1.77308 D57 0.00337 -0.00002 0.00000 -0.00313 -0.00313 0.00025 D58 2.65047 -0.00003 0.00000 -0.00238 -0.00238 2.64809 D59 1.86767 0.00001 0.00000 -0.00656 -0.00656 1.86111 D60 -2.64508 0.00002 0.00000 -0.00366 -0.00366 -2.64874 D61 0.00202 0.00001 0.00000 -0.00292 -0.00292 -0.00090 D62 -1.20877 0.00010 0.00000 0.00451 0.00450 -1.20428 D63 1.94495 0.00006 0.00000 0.00351 0.00349 1.94844 D64 0.43876 0.00006 0.00000 0.00297 0.00298 0.44173 D65 -2.69071 0.00003 0.00000 0.00197 0.00197 -2.68874 D66 3.11938 0.00003 0.00000 0.00510 0.00511 3.12449 D67 -0.01008 0.00000 0.00000 0.00410 0.00410 -0.00598 D68 1.20560 -0.00010 0.00000 -0.00125 -0.00124 1.20436 D69 -1.94691 -0.00013 0.00000 -0.00091 -0.00089 -1.94781 D70 -3.12400 0.00001 0.00000 0.00049 0.00049 -3.12351 D71 0.00667 -0.00001 0.00000 0.00083 0.00083 0.00750 D72 -0.44412 0.00000 0.00000 0.00195 0.00194 -0.44218 D73 2.68655 -0.00003 0.00000 0.00229 0.00229 2.68884 D74 0.01446 -0.00003 0.00000 -0.01805 -0.01806 -0.00360 D75 2.17593 -0.00003 0.00000 -0.01869 -0.01870 2.15723 D76 -2.07545 -0.00007 0.00000 -0.01994 -0.01994 -2.09540 D77 -2.14687 0.00002 0.00000 -0.01831 -0.01831 -2.16518 D78 0.01460 0.00002 0.00000 -0.01895 -0.01895 -0.00435 D79 2.04640 -0.00001 0.00000 -0.02020 -0.02019 2.02621 D80 2.10624 0.00000 0.00000 -0.01905 -0.01905 2.08718 D81 -2.01547 0.00000 0.00000 -0.01969 -0.01969 -2.03517 D82 0.01632 -0.00003 0.00000 -0.02094 -0.02094 -0.00461 D83 0.01425 0.00000 0.00000 -0.00356 -0.00356 0.01069 D84 -3.11773 -0.00003 0.00000 -0.00438 -0.00438 -3.12211 D85 -0.01300 0.00001 0.00000 0.00175 0.00175 -0.01125 D86 3.11996 0.00000 0.00000 0.00201 0.00201 3.12197 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.036310 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-1.332969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037111 0.154589 -0.135771 2 6 0 0.260914 -0.085698 0.308888 3 6 0 -0.596392 2.486775 0.179660 4 6 0 -1.478407 1.478700 -0.202528 5 1 0 -1.640059 -0.654766 -0.574893 6 1 0 -2.432203 1.722385 -0.694773 7 6 0 1.275913 0.858940 -1.351250 8 1 0 2.224680 0.514253 -0.932343 9 6 0 0.831843 2.193385 -1.416752 10 1 0 1.374392 3.071606 -1.057760 11 1 0 -0.842674 3.541551 -0.025436 12 1 0 0.700571 -1.091423 0.206624 13 6 0 0.384890 2.240061 1.273922 14 1 0 1.261694 2.932917 1.168957 15 1 0 -0.118150 2.507687 2.245291 16 6 0 0.867926 0.797388 1.344677 17 1 0 1.987499 0.764371 1.270718 18 1 0 0.602647 0.369400 2.351942 19 6 0 0.643871 0.133751 -2.487991 20 6 0 -0.074012 2.293911 -2.594933 21 8 0 0.688445 -1.010958 -2.908785 22 8 0 -0.708959 3.196742 -3.116108 23 8 0 -0.169250 1.030060 -3.209374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392957 0.000000 3 C 2.394332 2.714645 0.000000 4 C 1.397308 2.394604 1.392922 0.000000 5 H 1.100650 2.172235 3.395273 2.171743 0.000000 6 H 2.171808 3.395494 2.172355 1.100642 2.508528 7 C 2.706211 2.163012 2.915315 3.047941 3.375933 8 H 3.376858 2.399370 3.617436 3.895593 4.053466 9 C 3.048048 2.915136 2.162051 2.705988 3.864064 10 H 3.895433 3.616094 2.399422 3.377460 4.817253 11 H 3.394333 3.806129 1.102393 2.165842 4.306601 12 H 2.165484 1.102379 3.806093 3.394243 2.505990 13 C 2.891110 2.521075 1.490367 2.496287 3.987300 14 H 3.834831 3.294438 2.151799 3.391736 4.932814 15 H 3.471457 3.258680 2.120374 2.983443 4.502306 16 C 2.496815 1.490357 2.521016 2.891938 3.476132 17 H 3.390916 2.151472 3.291440 3.833174 4.310383 18 H 2.987250 2.120840 3.261868 3.476585 3.826879 19 C 2.891207 2.831492 3.767140 3.396513 3.081889 20 C 3.398785 3.769203 2.829919 2.891452 3.902276 21 O 3.467801 3.375249 4.839776 4.268193 3.315999 22 O 4.271392 4.842073 3.373249 3.468814 4.707317 23 O 3.311596 3.715928 3.713492 3.310030 3.455779 6 7 8 9 10 6 H 0.000000 7 C 3.863498 0.000000 8 H 4.816906 1.092910 0.000000 9 C 3.375958 1.407918 2.234756 0.000000 10 H 4.054913 2.234217 2.697921 1.092934 0.000000 11 H 2.506787 3.666415 4.404052 2.560726 2.490366 12 H 4.306310 2.561622 2.489649 3.666408 4.402672 13 C 3.475595 3.097249 3.351246 2.727943 2.665957 14 H 4.310888 3.263898 3.345556 2.723522 2.233877 15 H 3.823025 4.194865 4.422668 3.796292 3.668220 16 C 3.988211 2.727318 2.665665 3.094446 3.346682 17 H 4.930995 2.718459 2.229864 3.255782 3.334824 18 H 4.508143 3.795598 3.665856 4.193150 4.418549 19 C 3.898925 1.489146 2.250285 2.329159 3.348166 20 C 3.081933 2.329847 3.348936 1.489560 2.250685 21 O 4.702281 2.503507 2.931315 3.537590 4.534770 22 O 3.317554 3.538327 4.535507 2.503719 2.931349 23 O 3.453040 2.360170 3.343924 2.359875 3.343678 11 12 13 14 15 11 H 0.000000 12 H 4.888753 0.000000 13 C 2.211135 3.512487 0.000000 14 H 2.495070 4.175675 1.122432 0.000000 15 H 2.598078 4.216641 1.126157 1.800912 0.000000 16 C 3.511950 2.211511 1.523035 2.178627 2.169925 17 H 4.171645 2.496487 2.178538 2.289048 2.902189 18 H 4.219410 2.597302 2.170004 2.899210 2.259025 19 C 4.459496 2.960611 4.319214 4.646538 5.349786 20 C 2.958000 4.461971 3.896348 4.044664 4.845143 21 O 5.602086 3.116471 5.306251 5.701819 6.292531 22 O 3.112721 5.604970 4.624296 4.723862 5.437689 23 O 4.110785 4.114161 4.676657 4.983799 5.651492 16 17 18 19 20 16 C 0.000000 17 H 1.122499 0.000000 18 H 1.126113 1.800795 0.000000 19 C 3.896147 4.041153 4.845842 0.000000 20 C 4.318258 4.640321 5.350998 2.278834 0.000000 21 O 4.625393 4.723090 5.439484 1.220414 3.406171 22 O 5.304910 5.694872 6.293945 3.406845 1.220609 23 O 4.676457 4.979295 5.653364 1.408875 1.408520 21 22 23 21 O 0.000000 22 O 4.438520 0.000000 23 O 2.234221 2.234837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846383 -0.700084 1.435273 2 6 0 1.304687 -1.357553 0.295966 3 6 0 1.302237 1.357090 0.298146 4 6 0 0.844881 0.697223 1.436406 5 1 0 0.349421 -1.256831 2.244280 6 1 0 0.346695 1.251695 2.246211 7 6 0 -0.277266 -0.704268 -1.026632 8 1 0 0.141913 -1.349472 -1.802811 9 6 0 -0.276991 0.703650 -1.026059 10 1 0 0.142566 1.348449 -1.802405 11 1 0 1.151671 2.444115 0.193377 12 1 0 1.155392 -2.444636 0.190133 13 6 0 2.401764 0.762953 -0.513786 14 1 0 2.354972 1.148421 -1.566913 15 1 0 3.375598 1.129719 -0.083249 16 6 0 2.401472 -0.760078 -0.517207 17 1 0 2.349941 -1.140616 -1.571977 18 1 0 3.377046 -1.129286 -0.092860 19 6 0 -1.466456 -1.139463 -0.243059 20 6 0 -1.466899 1.139371 -0.243080 21 8 0 -1.950060 -2.218945 0.057370 22 8 0 -1.949921 2.219575 0.056479 23 8 0 -2.153531 0.000044 0.219952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580211 0.8582450 0.6510751 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 468.6488803708 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) = -0.515036184282E-01 A.U. after 13 cycles Convg = 0.9271D-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 0.000019429 -0.000086408 0.000007003 2 6 -0.000182565 -0.000083840 -0.000002133 3 6 -0.000123892 0.000105224 0.000072462 4 6 -0.000057556 0.000007006 -0.000019164 5 1 0.000004063 -0.000001431 0.000008177 6 1 0.000011975 0.000005612 -0.000002952 7 6 0.000129217 -0.000360194 -0.000068309 8 1 0.000009117 0.000016132 0.000021679 9 6 -0.000024948 0.000553040 -0.000195552 10 1 -0.000024506 0.000028014 0.000034737 11 1 -0.000021355 -0.000021560 -0.000037987 12 1 0.000017525 0.000017053 0.000013261 13 6 0.000108210 -0.000056794 0.000111896 14 1 0.000010002 -0.000029357 -0.000012139 15 1 0.000005451 0.000003792 -0.000007635 16 6 0.000118137 0.000082892 0.000076282 17 1 -0.000011723 0.000020983 0.000025608 18 1 -0.000032206 -0.000007912 -0.000019748 19 6 0.000059868 0.000015872 0.000020666 20 6 0.000048760 0.000278664 0.000241426 21 8 0.000032295 -0.000378406 -0.000044732 22 8 0.000017754 -0.000065500 0.000045610 23 8 -0.000113053 -0.000042882 -0.000268457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553040 RMS 0.000121972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000448135 RMS 0.000067881 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08703 0.00071 0.00306 0.00557 0.00848 Eigenvalues --- 0.01011 0.01194 0.01508 0.01853 0.02091 Eigenvalues --- 0.02242 0.02509 0.02694 0.03116 0.03223 Eigenvalues --- 0.03445 0.03478 0.03569 0.03722 0.03783 Eigenvalues --- 0.03932 0.04282 0.04475 0.04521 0.05225 Eigenvalues --- 0.05914 0.06342 0.06596 0.06922 0.07304 Eigenvalues --- 0.08075 0.09701 0.09877 0.10198 0.10923 Eigenvalues --- 0.12105 0.13619 0.15372 0.16500 0.22396 Eigenvalues --- 0.28961 0.29837 0.33096 0.33821 0.35021 Eigenvalues --- 0.36995 0.38476 0.39436 0.39878 0.39891 Eigenvalues --- 0.40155 0.40471 0.40657 0.40677 0.40876 Eigenvalues --- 0.44581 0.45130 0.48047 0.48826 0.52223 Eigenvalues --- 0.69092 0.97399 0.99636 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.60667 -0.59729 0.14309 0.13399 -0.11843 D6 R7 D73 D33 D54 1 0.11661 0.11146 -0.11114 -0.10281 0.09995 RFO step: Lambda0=1.413732569D-07 Lambda=-2.71242455D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238290 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 -0.00001 0.00000 0.00030 0.00030 2.63261 R2 2.64053 0.00009 0.00000 -0.00012 -0.00012 2.64041 R3 2.07993 0.00000 0.00000 -0.00003 -0.00003 2.07989 R4 4.08750 0.00012 0.00000 -0.00244 -0.00244 4.08506 R5 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R6 2.81637 0.00014 0.00000 0.00030 0.00030 2.81666 R7 2.63224 0.00007 0.00000 0.00012 0.00012 2.63236 R8 4.08568 0.00010 0.00000 0.00221 0.00221 4.08790 R9 2.08322 -0.00001 0.00000 -0.00006 -0.00006 2.08316 R10 2.81638 0.00015 0.00000 0.00026 0.00026 2.81664 R11 2.07991 -0.00001 0.00000 -0.00001 -0.00001 2.07991 R12 2.06530 0.00001 0.00000 0.00009 0.00009 2.06539 R13 2.66058 0.00045 0.00000 0.00080 0.00080 2.66138 R14 2.81408 0.00015 0.00000 0.00021 0.00021 2.81429 R15 2.06535 0.00002 0.00000 -0.00002 -0.00002 2.06532 R16 2.81486 -0.00012 0.00000 -0.00063 -0.00063 2.81423 R17 2.12109 -0.00001 0.00000 0.00003 0.00003 2.12112 R18 2.12813 -0.00001 0.00000 -0.00008 -0.00008 2.12805 R19 2.87812 -0.00002 0.00000 -0.00010 -0.00010 2.87802 R20 2.12122 -0.00001 0.00000 -0.00015 -0.00015 2.12106 R21 2.12804 -0.00001 0.00000 0.00002 0.00002 2.12807 R22 2.30625 0.00037 0.00000 0.00020 0.00020 2.30645 R23 2.66239 0.00026 0.00000 0.00001 0.00001 2.66240 R24 2.30662 -0.00008 0.00000 -0.00005 -0.00005 2.30656 R25 2.66172 0.00034 0.00000 0.00066 0.00066 2.66238 A1 2.06350 0.00000 0.00000 -0.00025 -0.00025 2.06325 A2 2.10713 -0.00001 0.00000 0.00005 0.00005 2.10718 A3 2.09989 0.00001 0.00000 0.00020 0.00020 2.10010 A4 1.68800 0.00003 0.00000 0.00081 0.00081 1.68880 A5 2.09371 0.00001 0.00000 0.00005 0.00005 2.09376 A6 2.09345 0.00000 0.00000 -0.00081 -0.00081 2.09263 A7 1.71134 -0.00003 0.00000 -0.00013 -0.00013 1.71121 A8 1.65441 0.00002 0.00000 0.00136 0.00136 1.65578 A9 2.02931 -0.00001 0.00000 -0.00003 -0.00003 2.02927 A10 1.68856 0.00002 0.00000 -0.00044 -0.00044 1.68812 A11 2.09433 0.00000 0.00000 -0.00035 -0.00035 2.09398 A12 2.09274 -0.00003 0.00000 0.00054 0.00054 2.09328 A13 1.71131 -0.00004 0.00000 -0.00030 -0.00030 1.71101 A14 1.65562 0.00002 0.00000 -0.00092 -0.00092 1.65470 A15 2.02872 0.00004 0.00000 0.00046 0.00046 2.02917 A16 2.06316 0.00002 0.00000 0.00021 0.00021 2.06338 A17 2.10001 0.00000 0.00000 0.00006 0.00006 2.10007 A18 2.10739 -0.00002 0.00000 -0.00026 -0.00026 2.10712 A19 1.54624 0.00001 0.00000 0.00101 0.00101 1.54725 A20 1.87720 -0.00005 0.00000 0.00073 0.00073 1.87793 A21 1.74573 0.00002 0.00000 -0.00017 -0.00017 1.74556 A22 2.20256 -0.00003 0.00000 -0.00109 -0.00109 2.20147 A23 2.10303 -0.00002 0.00000 0.00024 0.00024 2.10327 A24 1.86731 0.00005 0.00000 0.00004 0.00004 1.86735 A25 1.87824 -0.00004 0.00000 -0.00092 -0.00092 1.87732 A26 1.54715 -0.00001 0.00000 -0.00106 -0.00106 1.54609 A27 1.74481 0.00002 0.00000 0.00156 0.00156 1.74637 A28 2.20155 0.00004 0.00000 0.00017 0.00017 2.20173 A29 1.86771 -0.00003 0.00000 -0.00009 -0.00009 1.86762 A30 2.10303 0.00001 0.00000 0.00024 0.00024 2.10327 A31 1.92142 0.00001 0.00000 -0.00020 -0.00020 1.92122 A32 1.87534 -0.00001 0.00000 0.00030 0.00030 1.87564 A33 1.98202 0.00001 0.00000 0.00001 0.00000 1.98203 A34 1.85762 0.00001 0.00000 -0.00001 -0.00001 1.85761 A35 1.91910 -0.00001 0.00000 -0.00021 -0.00020 1.91890 A36 1.90361 -0.00001 0.00000 0.00012 0.00013 1.90374 A37 1.98210 0.00002 0.00000 -0.00004 -0.00005 1.98205 A38 1.92092 0.00002 0.00000 0.00041 0.00041 1.92133 A39 1.87601 -0.00003 0.00000 -0.00066 -0.00066 1.87536 A40 1.91891 -0.00001 0.00000 0.00002 0.00002 1.91893 A41 1.90376 -0.00001 0.00000 -0.00011 -0.00011 1.90365 A42 1.85742 0.00001 0.00000 0.00040 0.00040 1.85781 A43 2.35248 -0.00004 0.00000 -0.00037 -0.00037 2.35210 A44 1.90287 -0.00010 0.00000 -0.00009 -0.00009 1.90277 A45 2.02780 0.00014 0.00000 0.00048 0.00048 2.02827 A46 2.35179 -0.00002 0.00000 0.00031 0.00031 2.35210 A47 1.90245 0.00005 0.00000 0.00019 0.00019 1.90263 A48 2.02890 -0.00003 0.00000 -0.00049 -0.00049 2.02841 A49 1.88437 0.00002 0.00000 -0.00001 -0.00001 1.88436 D1 -1.14976 -0.00004 0.00000 -0.00040 -0.00040 -1.15016 D2 -2.95333 -0.00002 0.00000 -0.00076 -0.00076 -2.95409 D3 0.58668 0.00000 0.00000 0.00151 0.00151 0.58819 D4 1.82205 -0.00002 0.00000 -0.00034 -0.00034 1.82171 D5 0.01848 0.00000 0.00000 -0.00070 -0.00070 0.01778 D6 -2.72470 0.00001 0.00000 0.00157 0.00157 -2.72313 D7 -0.00035 0.00000 0.00000 0.00047 0.00047 0.00013 D8 2.97245 0.00001 0.00000 0.00052 0.00052 2.97297 D9 -2.97288 -0.00002 0.00000 0.00043 0.00043 -2.97245 D10 -0.00008 -0.00001 0.00000 0.00047 0.00047 0.00039 D11 -3.04891 -0.00001 0.00000 -0.00241 -0.00241 -3.05133 D12 1.00510 0.00002 0.00000 -0.00179 -0.00179 1.00331 D13 -0.94161 -0.00003 0.00000 -0.00199 -0.00199 -0.94360 D14 -0.92596 0.00000 0.00000 -0.00220 -0.00220 -0.92816 D15 3.12805 0.00003 0.00000 -0.00157 -0.00157 3.12648 D16 1.18134 -0.00002 0.00000 -0.00177 -0.00177 1.17957 D17 1.12333 -0.00001 0.00000 -0.00198 -0.00198 1.12136 D18 -1.10584 0.00002 0.00000 -0.00135 -0.00135 -1.10719 D19 -3.05255 -0.00003 0.00000 -0.00155 -0.00155 -3.05410 D20 -0.55899 0.00000 0.00000 -0.00495 -0.00495 -0.56394 D21 -2.71873 -0.00001 0.00000 -0.00526 -0.00525 -2.72399 D22 1.54849 -0.00002 0.00000 -0.00557 -0.00557 1.54292 D23 1.19656 0.00004 0.00000 -0.00334 -0.00334 1.19322 D24 -0.96318 0.00003 0.00000 -0.00365 -0.00365 -0.96683 D25 -2.97914 0.00002 0.00000 -0.00397 -0.00397 -2.98311 D26 2.96681 0.00001 0.00000 -0.00279 -0.00279 2.96403 D27 0.80707 0.00000 0.00000 -0.00309 -0.00309 0.80398 D28 -1.20889 -0.00001 0.00000 -0.00341 -0.00341 -1.21230 D29 1.14999 0.00004 0.00000 -0.00040 -0.00040 1.14959 D30 -1.82207 0.00003 0.00000 -0.00047 -0.00047 -1.82254 D31 2.95402 0.00000 0.00000 -0.00111 -0.00111 2.95291 D32 -0.01803 -0.00001 0.00000 -0.00119 -0.00119 -0.01922 D33 -0.58806 0.00001 0.00000 0.00083 0.00083 -0.58722 D34 2.72308 0.00000 0.00000 0.00076 0.00076 2.72383 D35 -1.00299 0.00003 0.00000 -0.00173 -0.00173 -1.00472 D36 3.05153 0.00000 0.00000 -0.00131 -0.00131 3.05021 D37 0.94412 -0.00001 0.00000 -0.00147 -0.00147 0.94264 D38 -3.12671 0.00004 0.00000 -0.00119 -0.00119 -3.12790 D39 0.92781 0.00001 0.00000 -0.00078 -0.00078 0.92703 D40 -1.17960 0.00000 0.00000 -0.00094 -0.00094 -1.18054 D41 1.10755 0.00000 0.00000 -0.00142 -0.00143 1.10613 D42 -1.12112 -0.00003 0.00000 -0.00101 -0.00101 -1.12213 D43 3.05466 -0.00004 0.00000 -0.00117 -0.00117 3.05349 D44 2.72496 -0.00001 0.00000 -0.00473 -0.00473 2.72023 D45 -1.54214 0.00000 0.00000 -0.00468 -0.00468 -1.54682 D46 0.56464 -0.00001 0.00000 -0.00431 -0.00431 0.56033 D47 0.96816 -0.00003 0.00000 -0.00376 -0.00376 0.96439 D48 2.98425 -0.00003 0.00000 -0.00371 -0.00371 2.98053 D49 -1.19216 -0.00004 0.00000 -0.00335 -0.00335 -1.19551 D50 -0.80257 -0.00001 0.00000 -0.00304 -0.00304 -0.80561 D51 1.21352 0.00000 0.00000 -0.00299 -0.00298 1.21053 D52 -2.96289 -0.00001 0.00000 -0.00262 -0.00262 -2.96551 D53 -0.00133 -0.00001 0.00000 0.00216 0.00216 0.00083 D54 1.77200 -0.00004 0.00000 0.00010 0.00010 1.77210 D55 -1.86334 -0.00001 0.00000 0.00082 0.00082 -1.86252 D56 -1.77308 0.00002 0.00000 0.00074 0.00074 -1.77234 D57 0.00025 0.00000 0.00000 -0.00132 -0.00132 -0.00107 D58 2.64809 0.00003 0.00000 -0.00060 -0.00060 2.64749 D59 1.86111 0.00001 0.00000 0.00229 0.00229 1.86340 D60 -2.64874 -0.00002 0.00000 0.00023 0.00023 -2.64852 D61 -0.00090 0.00001 0.00000 0.00095 0.00095 0.00005 D62 -1.20428 -0.00001 0.00000 0.00324 0.00324 -1.20104 D63 1.94844 -0.00002 0.00000 0.00174 0.00174 1.95018 D64 0.44173 0.00002 0.00000 0.00439 0.00439 0.44612 D65 -2.68874 0.00000 0.00000 0.00289 0.00289 -2.68585 D66 3.12449 0.00002 0.00000 0.00250 0.00250 3.12699 D67 -0.00598 0.00001 0.00000 0.00100 0.00100 -0.00498 D68 1.20436 0.00001 0.00000 -0.00288 -0.00288 1.20148 D69 -1.94781 0.00002 0.00000 -0.00221 -0.00221 -1.95001 D70 -3.12351 -0.00003 0.00000 -0.00328 -0.00328 -3.12679 D71 0.00750 -0.00003 0.00000 -0.00261 -0.00261 0.00490 D72 -0.44218 0.00000 0.00000 -0.00262 -0.00262 -0.44480 D73 2.68884 0.00001 0.00000 -0.00195 -0.00195 2.68689 D74 -0.00360 0.00000 0.00000 0.00594 0.00594 0.00234 D75 2.15723 0.00003 0.00000 0.00646 0.00646 2.16370 D76 -2.09540 0.00002 0.00000 0.00689 0.00689 -2.08851 D77 -2.16518 -0.00002 0.00000 0.00636 0.00636 -2.15882 D78 -0.00435 0.00001 0.00000 0.00688 0.00688 0.00253 D79 2.02621 0.00001 0.00000 0.00730 0.00730 2.03351 D80 2.08718 -0.00002 0.00000 0.00641 0.00641 2.09360 D81 -2.03517 0.00001 0.00000 0.00693 0.00693 -2.02824 D82 -0.00461 0.00001 0.00000 0.00736 0.00736 0.00275 D83 0.01069 -0.00003 0.00000 -0.00264 -0.00264 0.00805 D84 -3.12211 -0.00004 0.00000 -0.00382 -0.00382 -3.12593 D85 -0.01125 0.00003 0.00000 0.00323 0.00323 -0.00802 D86 3.12197 0.00004 0.00000 0.00377 0.00377 3.12574 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.011649 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-1.285538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037327 0.154985 -0.136436 2 6 0 0.261169 -0.085381 0.307308 3 6 0 -0.596734 2.487048 0.181233 4 6 0 -1.478831 1.479059 -0.201216 5 1 0 -1.640248 -0.654023 -0.576189 6 1 0 -2.433147 1.723256 -0.692190 7 6 0 1.275890 0.859976 -1.350907 8 1 0 2.225338 0.517485 -0.931617 9 6 0 0.830716 2.194439 -1.417608 10 1 0 1.372072 3.073380 -1.058614 11 1 0 -0.843392 3.541757 -0.023570 12 1 0 0.700944 -1.090969 0.204261 13 6 0 0.386775 2.239831 1.273566 14 1 0 1.264996 2.930348 1.164912 15 1 0 -0.112837 2.510397 2.245841 16 6 0 0.866730 0.796242 1.345418 17 1 0 1.986419 0.761064 1.275551 18 1 0 0.596482 0.368270 2.351382 19 6 0 0.645787 0.133645 -2.488144 20 6 0 -0.074613 2.293223 -2.595920 21 8 0 0.690424 -1.011979 -2.906740 22 8 0 -0.712440 3.194232 -3.116667 23 8 0 -0.166104 1.029343 -3.211675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393117 0.000000 3 C 2.394484 2.714643 0.000000 4 C 1.397245 2.394508 1.392984 0.000000 5 H 1.100632 2.172397 3.395429 2.171796 0.000000 6 H 2.171785 3.395512 2.172248 1.100639 2.508704 7 C 2.706091 2.161721 2.915740 3.048531 3.375832 8 H 3.377677 2.399238 3.616864 3.896021 4.054814 9 C 3.048009 2.915013 2.163221 2.706545 3.863597 10 H 3.895208 3.616299 2.399417 3.377075 4.816673 11 H 3.394197 3.806004 1.102359 2.165655 4.306383 12 H 2.165655 1.102374 3.806140 3.394241 2.506234 13 C 2.891843 2.521120 1.490503 2.496847 3.988084 14 H 3.833646 3.292078 2.151785 3.391332 4.931490 15 H 3.475326 3.261266 2.120686 2.986250 4.506705 16 C 2.496504 1.490515 2.521087 2.891362 3.475742 17 H 3.391766 2.151848 3.293817 3.834621 4.310931 18 H 2.983967 2.120489 3.259223 3.472253 3.823443 19 C 2.892034 2.830275 3.769342 3.399144 3.082523 20 C 3.398226 3.768188 2.832447 2.892973 3.900869 21 O 3.467206 3.372380 4.841027 4.269754 3.315363 22 O 4.268999 4.840184 3.374854 3.468289 4.703607 23 O 3.313703 3.715967 3.717818 3.314869 3.457254 6 7 8 9 10 6 H 0.000000 7 C 3.864727 0.000000 8 H 4.817955 1.092957 0.000000 9 C 3.376544 1.408340 2.234576 0.000000 10 H 4.054231 2.234691 2.697552 1.092922 0.000000 11 H 2.506256 3.666760 4.403166 2.561493 2.489774 12 H 4.306508 2.560331 2.490205 3.666225 4.403075 13 C 3.476062 3.095544 3.348078 2.727923 2.665460 14 H 4.310703 3.258206 3.337604 2.720215 2.230693 15 H 3.825632 4.193930 4.419842 3.796180 3.666242 16 C 3.987529 2.727937 2.666160 3.096863 3.349641 17 H 4.932584 2.722667 2.233384 3.262410 3.342537 18 H 4.503107 3.796092 3.667904 4.194645 4.421225 19 C 3.902838 1.489260 2.250576 2.329618 3.348595 20 C 3.084110 2.329831 3.348570 1.489227 2.250522 21 O 4.705575 2.503517 2.931950 3.538123 4.535457 22 O 3.317031 3.538377 4.535411 2.503541 2.931787 23 O 3.459595 2.360188 3.343599 2.360037 3.343612 11 12 13 14 15 11 H 0.000000 12 H 4.888663 0.000000 13 C 2.211534 3.512313 0.000000 14 H 2.496319 4.172768 1.122449 0.000000 15 H 2.597622 4.219019 1.126115 1.800886 0.000000 16 C 3.512335 2.211625 1.522981 2.178442 2.169940 17 H 4.174661 2.496023 2.178444 2.288774 2.899742 18 H 4.217186 2.598156 2.169886 2.901529 2.258978 19 C 4.461727 2.958339 4.318978 4.642175 5.351175 20 C 2.960885 4.460410 3.897262 4.042813 4.846780 21 O 5.603729 3.112022 5.304850 5.696528 6.292968 22 O 3.115313 5.602603 4.625290 4.723537 5.439085 23 O 4.115210 4.112921 4.678498 4.981604 5.655160 16 17 18 19 20 16 C 0.000000 17 H 1.122418 0.000000 18 H 1.126125 1.801006 0.000000 19 C 3.896671 4.044298 4.845461 0.000000 20 C 4.319863 4.645821 5.350851 2.279116 0.000000 21 O 4.624023 4.723859 5.437072 1.220520 3.406795 22 O 5.306066 5.700502 6.292766 3.406906 1.220581 23 O 4.678480 4.984027 5.653862 1.408879 1.408871 21 22 23 21 O 0.000000 22 O 4.438953 0.000000 23 O 2.234641 2.234782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845798 -0.698051 1.436028 2 6 0 1.302848 -1.357076 0.296920 3 6 0 1.304384 1.357566 0.296866 4 6 0 0.846702 0.699194 1.435935 5 1 0 0.348150 -1.253416 2.245539 6 1 0 0.350077 1.255288 2.245583 7 6 0 -0.277107 -0.704045 -1.026080 8 1 0 0.142294 -1.348371 -1.802933 9 6 0 -0.277609 0.704295 -1.026033 10 1 0 0.142074 1.349181 -1.802221 11 1 0 1.154429 2.444567 0.191330 12 1 0 1.152426 -2.444096 0.192096 13 6 0 2.401719 0.761116 -0.516585 14 1 0 2.351133 1.142970 -1.570871 15 1 0 3.376865 1.129700 -0.090705 16 6 0 2.401924 -0.761864 -0.515108 17 1 0 2.354108 -1.145801 -1.568734 18 1 0 3.376030 -1.129273 -0.085823 19 6 0 -1.466857 -1.139689 -0.243390 20 6 0 -1.467501 1.139427 -0.243336 21 8 0 -1.948621 -2.219684 0.058576 22 8 0 -1.949884 2.219269 0.058435 23 8 0 -2.155669 -0.000332 0.217417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578956 0.8580209 0.6509096 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 468.6194245944 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) = -0.515045078421E-01 A.U. after 13 cycles Convg = 0.4977D-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 0.000038291 -0.000019948 -0.000001658 2 6 -0.000108121 -0.000014977 0.000016833 3 6 0.000019987 -0.000015579 -0.000030916 4 6 -0.000018965 0.000012849 0.000001868 5 1 0.000000798 -0.000001529 0.000006056 6 1 0.000002992 0.000000021 -0.000004324 7 6 0.000076346 -0.000082725 -0.000034385 8 1 -0.000018764 -0.000019129 0.000021200 9 6 -0.000019820 0.000177901 0.000018467 10 1 -0.000006087 0.000008448 -0.000005427 11 1 -0.000002543 -0.000001510 0.000012636 12 1 0.000016757 0.000013028 -0.000001083 13 6 0.000010929 0.000001825 0.000001056 14 1 -0.000002033 -0.000002636 0.000005735 15 1 -0.000010571 -0.000001650 -0.000007328 16 6 0.000023450 0.000010036 0.000008247 17 1 0.000000571 0.000005754 -0.000002786 18 1 0.000011967 -0.000005740 0.000000700 19 6 0.000009811 -0.000011393 0.000035524 20 6 -0.000011998 0.000085904 0.000049805 21 8 0.000040575 -0.000112095 -0.000040652 22 8 0.000028475 -0.000007131 0.000002705 23 8 -0.000082048 -0.000019723 -0.000052271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177901 RMS 0.000038781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133197 RMS 0.000020632 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08721 0.00086 0.00412 0.00783 0.00849 Eigenvalues --- 0.01013 0.01205 0.01492 0.01855 0.02081 Eigenvalues --- 0.02253 0.02495 0.02686 0.03109 0.03241 Eigenvalues --- 0.03442 0.03491 0.03578 0.03723 0.03780 Eigenvalues --- 0.03930 0.04291 0.04464 0.04518 0.05214 Eigenvalues --- 0.05913 0.06360 0.06598 0.06944 0.07306 Eigenvalues --- 0.08087 0.09710 0.09900 0.10201 0.10931 Eigenvalues --- 0.12133 0.13629 0.15378 0.16523 0.22434 Eigenvalues --- 0.29006 0.29862 0.33145 0.33853 0.35063 Eigenvalues --- 0.37024 0.38507 0.39449 0.39885 0.39899 Eigenvalues --- 0.40157 0.40475 0.40660 0.40691 0.40881 Eigenvalues --- 0.44611 0.45145 0.48198 0.48875 0.52501 Eigenvalues --- 0.69127 0.97453 0.99905 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.60182 0.59977 -0.14197 -0.13147 0.11976 D6 R7 D73 D33 D64 1 -0.11690 -0.11137 0.11043 0.10386 -0.10306 RFO step: Lambda0=1.347828099D-11 Lambda=-7.15126175D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143506 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 -0.00003 0.00000 -0.00018 -0.00018 2.63243 R2 2.64041 0.00002 0.00000 0.00001 0.00002 2.64043 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08506 0.00002 0.00000 0.00145 0.00145 4.08651 R5 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R6 2.81666 0.00002 0.00000 0.00005 0.00005 2.81671 R7 2.63236 0.00001 0.00000 0.00023 0.00023 2.63259 R8 4.08790 -0.00002 0.00000 -0.00178 -0.00178 4.08612 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81664 0.00000 0.00000 0.00009 0.00009 2.81673 R11 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R12 2.06539 0.00000 0.00000 -0.00006 -0.00006 2.06533 R13 2.66138 0.00013 0.00000 0.00044 0.00044 2.66181 R14 2.81429 0.00004 0.00000 -0.00002 -0.00002 2.81427 R15 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 R16 2.81423 -0.00001 0.00000 -0.00003 -0.00003 2.81420 R17 2.12112 0.00000 0.00000 -0.00004 -0.00004 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87802 0.00000 0.00000 -0.00005 -0.00005 2.87797 R20 2.12106 0.00000 0.00000 0.00005 0.00005 2.12111 R21 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12804 R22 2.30645 0.00012 0.00000 0.00013 0.00013 2.30658 R23 2.66240 0.00009 0.00000 0.00020 0.00020 2.66260 R24 2.30656 -0.00002 0.00000 -0.00004 -0.00004 2.30652 R25 2.66238 0.00010 0.00000 0.00029 0.00029 2.66267 A1 2.06325 0.00000 0.00000 0.00002 0.00001 2.06327 A2 2.10718 0.00000 0.00000 -0.00003 -0.00003 2.10715 A3 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A4 1.68880 0.00001 0.00000 -0.00043 -0.00043 1.68837 A5 2.09376 0.00001 0.00000 0.00027 0.00027 2.09403 A6 2.09263 0.00001 0.00000 0.00063 0.00063 2.09326 A7 1.71121 -0.00001 0.00000 -0.00001 -0.00001 1.71120 A8 1.65578 0.00000 0.00000 -0.00068 -0.00068 1.65509 A9 2.02927 -0.00001 0.00000 -0.00046 -0.00046 2.02881 A10 1.68812 0.00001 0.00000 0.00064 0.00064 1.68876 A11 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09391 A12 2.09328 -0.00001 0.00000 -0.00032 -0.00033 2.09296 A13 1.71101 -0.00001 0.00000 0.00006 0.00006 1.71107 A14 1.65470 0.00000 0.00000 0.00053 0.00053 1.65524 A15 2.02917 0.00000 0.00000 -0.00009 -0.00009 2.02908 A16 2.06338 0.00000 0.00000 -0.00015 -0.00015 2.06323 A17 2.10007 0.00000 0.00000 0.00008 0.00008 2.10014 A18 2.10712 0.00000 0.00000 0.00006 0.00006 2.10719 A19 1.54725 0.00000 0.00000 -0.00071 -0.00071 1.54654 A20 1.87793 -0.00002 0.00000 -0.00049 -0.00049 1.87744 A21 1.74556 0.00000 0.00000 0.00066 0.00066 1.74622 A22 2.20147 0.00000 0.00000 0.00028 0.00028 2.20174 A23 2.10327 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A24 1.86735 0.00002 0.00000 0.00016 0.00016 1.86751 A25 1.87732 -0.00001 0.00000 0.00033 0.00033 1.87766 A26 1.54609 0.00001 0.00000 0.00079 0.00079 1.54688 A27 1.74637 0.00000 0.00000 -0.00099 -0.00099 1.74538 A28 2.20173 0.00001 0.00000 -0.00008 -0.00008 2.20165 A29 1.86762 -0.00001 0.00000 -0.00019 -0.00019 1.86743 A30 2.10327 0.00000 0.00000 0.00014 0.00014 2.10342 A31 1.92122 0.00000 0.00000 0.00012 0.00012 1.92134 A32 1.87564 -0.00001 0.00000 -0.00024 -0.00024 1.87540 A33 1.98203 0.00001 0.00000 -0.00007 -0.00007 1.98196 A34 1.85761 0.00000 0.00000 0.00014 0.00014 1.85775 A35 1.91890 0.00000 0.00000 -0.00005 -0.00005 1.91885 A36 1.90374 0.00000 0.00000 0.00011 0.00011 1.90384 A37 1.98205 0.00000 0.00000 -0.00004 -0.00004 1.98202 A38 1.92133 0.00001 0.00000 -0.00004 -0.00004 1.92129 A39 1.87536 -0.00001 0.00000 0.00015 0.00015 1.87550 A40 1.91893 0.00000 0.00000 -0.00011 -0.00011 1.91882 A41 1.90365 0.00000 0.00000 0.00021 0.00022 1.90387 A42 1.85781 0.00000 0.00000 -0.00017 -0.00017 1.85764 A43 2.35210 -0.00001 0.00000 -0.00011 -0.00011 2.35200 A44 1.90277 -0.00003 0.00000 -0.00007 -0.00007 1.90270 A45 2.02827 0.00004 0.00000 0.00018 0.00018 2.02845 A46 2.35210 -0.00001 0.00000 -0.00007 -0.00007 2.35203 A47 1.90263 0.00001 0.00000 0.00013 0.00013 1.90276 A48 2.02841 0.00000 0.00000 -0.00005 -0.00005 2.02836 A49 1.88436 0.00001 0.00000 -0.00003 -0.00003 1.88433 D1 -1.15016 -0.00001 0.00000 0.00018 0.00018 -1.14998 D2 -2.95409 0.00000 0.00000 0.00039 0.00039 -2.95370 D3 0.58819 -0.00001 0.00000 -0.00074 -0.00074 0.58745 D4 1.82171 0.00000 0.00000 0.00028 0.00028 1.82198 D5 0.01778 0.00001 0.00000 0.00049 0.00049 0.01826 D6 -2.72313 0.00000 0.00000 -0.00065 -0.00065 -2.72378 D7 0.00013 0.00000 0.00000 -0.00024 -0.00024 -0.00011 D8 2.97297 0.00001 0.00000 -0.00027 -0.00027 2.97269 D9 -2.97245 0.00000 0.00000 -0.00033 -0.00033 -2.97278 D10 0.00039 0.00000 0.00000 -0.00036 -0.00036 0.00003 D11 -3.05133 0.00000 0.00000 0.00159 0.00159 -3.04974 D12 1.00331 0.00001 0.00000 0.00167 0.00167 1.00498 D13 -0.94360 -0.00001 0.00000 0.00137 0.00137 -0.94223 D14 -0.92816 0.00001 0.00000 0.00176 0.00176 -0.92640 D15 3.12648 0.00001 0.00000 0.00184 0.00184 3.12832 D16 1.17957 0.00000 0.00000 0.00154 0.00154 1.18111 D17 1.12136 0.00000 0.00000 0.00115 0.00115 1.12251 D18 -1.10719 0.00000 0.00000 0.00123 0.00123 -1.10596 D19 -3.05410 -0.00001 0.00000 0.00093 0.00093 -3.05317 D20 -0.56394 0.00001 0.00000 0.00274 0.00274 -0.56120 D21 -2.72399 0.00000 0.00000 0.00295 0.00295 -2.72103 D22 1.54292 0.00001 0.00000 0.00309 0.00309 1.54601 D23 1.19322 0.00001 0.00000 0.00195 0.00195 1.19517 D24 -0.96683 0.00001 0.00000 0.00216 0.00216 -0.96467 D25 -2.98311 0.00001 0.00000 0.00230 0.00230 -2.98081 D26 2.96403 0.00000 0.00000 0.00150 0.00150 2.96552 D27 0.80398 0.00000 0.00000 0.00171 0.00171 0.80569 D28 -1.21230 0.00000 0.00000 0.00185 0.00185 -1.21045 D29 1.14959 0.00001 0.00000 0.00028 0.00028 1.14987 D30 -1.82254 0.00001 0.00000 0.00031 0.00031 -1.82222 D31 2.95291 0.00001 0.00000 0.00074 0.00074 2.95365 D32 -0.01922 0.00001 0.00000 0.00077 0.00077 -0.01845 D33 -0.58722 0.00000 0.00000 -0.00066 -0.00066 -0.58788 D34 2.72383 0.00000 0.00000 -0.00063 -0.00063 2.72321 D35 -1.00472 0.00001 0.00000 0.00157 0.00157 -1.00315 D36 3.05021 0.00000 0.00000 0.00128 0.00127 3.05149 D37 0.94264 0.00000 0.00000 0.00105 0.00105 0.94369 D38 -3.12790 0.00001 0.00000 0.00147 0.00147 -3.12643 D39 0.92703 0.00000 0.00000 0.00118 0.00118 0.92821 D40 -1.18054 -0.00001 0.00000 0.00095 0.00095 -1.17959 D41 1.10613 0.00001 0.00000 0.00144 0.00144 1.10757 D42 -1.12213 0.00000 0.00000 0.00115 0.00115 -1.12098 D43 3.05349 0.00000 0.00000 0.00093 0.00093 3.05441 D44 2.72023 0.00000 0.00000 0.00266 0.00266 2.72289 D45 -1.54682 0.00000 0.00000 0.00275 0.00275 -1.54406 D46 0.56033 0.00000 0.00000 0.00268 0.00268 0.56300 D47 0.96439 -0.00001 0.00000 0.00165 0.00165 0.96605 D48 2.98053 -0.00001 0.00000 0.00175 0.00175 2.98228 D49 -1.19551 -0.00002 0.00000 0.00167 0.00167 -1.19384 D50 -0.80561 0.00000 0.00000 0.00132 0.00132 -0.80429 D51 1.21053 0.00000 0.00000 0.00142 0.00142 1.21195 D52 -2.96551 -0.00001 0.00000 0.00134 0.00134 -2.96417 D53 0.00083 0.00000 0.00000 -0.00185 -0.00185 -0.00102 D54 1.77210 0.00000 0.00000 -0.00057 -0.00057 1.77153 D55 -1.86252 0.00000 0.00000 -0.00079 -0.00079 -1.86331 D56 -1.77234 0.00001 0.00000 -0.00065 -0.00065 -1.77299 D57 -0.00107 0.00001 0.00000 0.00063 0.00063 -0.00044 D58 2.64749 0.00001 0.00000 0.00041 0.00041 2.64791 D59 1.86340 0.00000 0.00000 -0.00124 -0.00124 1.86216 D60 -2.64852 0.00000 0.00000 0.00004 0.00004 -2.64848 D61 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00013 D62 -1.20104 -0.00002 0.00000 -0.00112 -0.00112 -1.20216 D63 1.95018 -0.00002 0.00000 -0.00066 -0.00066 1.94952 D64 0.44612 -0.00002 0.00000 -0.00158 -0.00158 0.44454 D65 -2.68585 -0.00002 0.00000 -0.00112 -0.00112 -2.68697 D66 3.12699 -0.00001 0.00000 -0.00090 -0.00090 3.12609 D67 -0.00498 -0.00001 0.00000 -0.00044 -0.00044 -0.00542 D68 1.20148 0.00002 0.00000 0.00100 0.00100 1.20249 D69 -1.95001 0.00002 0.00000 0.00084 0.00084 -1.94917 D70 -3.12679 0.00000 0.00000 0.00091 0.00091 -3.12589 D71 0.00490 0.00000 0.00000 0.00075 0.00075 0.00564 D72 -0.44480 0.00001 0.00000 0.00064 0.00064 -0.44416 D73 2.68689 0.00001 0.00000 0.00048 0.00048 2.68737 D74 0.00234 -0.00001 0.00000 -0.00353 -0.00353 -0.00119 D75 2.16370 0.00000 0.00000 -0.00371 -0.00371 2.15999 D76 -2.08851 0.00000 0.00000 -0.00385 -0.00385 -2.09236 D77 -2.15882 -0.00001 0.00000 -0.00361 -0.00361 -2.16243 D78 0.00253 0.00000 0.00000 -0.00378 -0.00378 -0.00125 D79 2.03351 0.00000 0.00000 -0.00392 -0.00392 2.02959 D80 2.09360 -0.00001 0.00000 -0.00381 -0.00381 2.08979 D81 -2.02824 0.00000 0.00000 -0.00398 -0.00398 -2.03222 D82 0.00275 -0.00001 0.00000 -0.00412 -0.00412 -0.00138 D83 0.00805 0.00001 0.00000 0.00091 0.00091 0.00896 D84 -3.12593 0.00001 0.00000 0.00127 0.00127 -3.12465 D85 -0.00802 0.00000 0.00000 -0.00102 -0.00102 -0.00904 D86 3.12574 -0.00001 0.00000 -0.00115 -0.00115 3.12459 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006636 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-3.575890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037358 0.154528 -0.135892 2 6 0 0.260914 -0.085558 0.308352 3 6 0 -0.596494 2.486778 0.180079 4 6 0 -1.478719 1.478593 -0.202002 5 1 0 -1.640269 -0.654859 -0.574962 6 1 0 -2.432749 1.722538 -0.693634 7 6 0 1.275678 0.859046 -1.351266 8 1 0 2.224690 0.515226 -0.932156 9 6 0 0.831468 2.194122 -1.417022 10 1 0 1.373740 3.072375 -1.057726 11 1 0 -0.843207 3.541410 -0.025088 12 1 0 0.700979 -1.091093 0.206120 13 6 0 0.385754 2.240033 1.273716 14 1 0 1.263258 2.931725 1.166995 15 1 0 -0.115916 2.509174 2.245328 16 6 0 0.867468 0.797031 1.345094 17 1 0 1.987079 0.763212 1.272940 18 1 0 0.599994 0.368954 2.351738 19 6 0 0.644671 0.133684 -2.488605 20 6 0 -0.073986 2.294099 -2.595117 21 8 0 0.689047 -1.011685 -2.908125 22 8 0 -0.710636 3.196007 -3.115697 23 8 0 -0.167337 1.030288 -3.211090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393020 0.000000 3 C 2.394491 2.714501 0.000000 4 C 1.397253 2.394442 1.393106 0.000000 5 H 1.100633 2.172290 3.395502 2.171823 0.000000 6 H 2.171830 3.395440 2.172388 1.100629 2.508809 7 C 2.706218 2.162488 2.915400 3.048172 3.375990 8 H 3.377143 2.399212 3.617066 3.895695 4.053961 9 C 3.048565 2.915371 2.162280 2.706515 3.864614 10 H 3.895768 3.616227 2.399357 3.377711 4.817634 11 H 3.394250 3.805938 1.102365 2.165730 4.306546 12 H 2.165725 1.102365 3.805953 3.394251 2.506359 13 C 2.891638 2.521088 1.490549 2.496757 3.987829 14 H 3.834471 3.293320 2.151896 3.391782 4.932390 15 H 3.473272 3.259833 2.120544 2.984754 4.504308 16 C 2.496896 1.490539 2.521048 2.891821 3.476111 17 H 3.391537 2.151857 3.292396 3.833925 4.310838 18 H 2.985834 2.120609 3.260807 3.474757 3.825251 19 C 2.892217 2.831661 3.768212 3.397958 3.082983 20 C 3.399064 3.768960 2.830522 2.892287 3.902644 21 O 3.467824 3.374423 4.840337 4.268934 3.316126 22 O 4.270430 4.841145 3.373155 3.468296 4.706243 23 O 3.313719 3.716851 3.715585 3.312901 3.458096 6 7 8 9 10 6 H 0.000000 7 C 3.864004 0.000000 8 H 4.817285 1.092927 0.000000 9 C 3.376507 1.408571 2.234916 0.000000 10 H 4.055119 2.234862 2.697943 1.092924 0.000000 11 H 2.506371 3.666538 4.403698 2.560704 2.490219 12 H 4.306545 2.561010 2.489503 3.666641 4.402770 13 C 3.475950 3.096711 3.350002 2.727790 2.665433 14 H 4.310979 3.261563 3.342193 2.721698 2.231898 15 H 3.824135 4.194633 4.421614 3.795998 3.666938 16 C 3.988033 2.727790 2.665958 3.095551 3.347692 17 H 4.931795 2.720613 2.231682 3.258655 3.337727 18 H 4.505997 3.795916 3.666742 4.193849 4.419459 19 C 3.900884 1.489248 2.250459 2.329933 3.348860 20 C 3.083193 2.329836 3.348692 1.489212 2.250599 21 O 4.703781 2.503513 2.931571 3.538484 4.535673 22 O 3.317103 3.538367 4.535479 2.503469 2.931749 23 O 3.456716 2.360203 3.343743 2.360255 3.343952 11 12 13 14 15 11 H 0.000000 12 H 4.888563 0.000000 13 C 2.211519 3.512197 0.000000 14 H 2.495991 4.174027 1.122426 0.000000 15 H 2.597932 4.217536 1.126117 1.800964 0.000000 16 C 3.512181 2.211333 1.522956 2.178368 2.169999 17 H 4.172981 2.496118 2.178357 2.288578 2.901121 18 H 4.218602 2.597232 2.170015 2.900229 2.259289 19 C 4.460414 2.960540 4.319584 4.644899 5.350847 20 C 2.958468 4.461729 3.896428 4.043299 4.845402 21 O 5.602711 3.115280 5.305982 5.699719 6.293051 22 O 3.112675 5.604137 4.624165 4.723086 5.437464 23 O 4.112559 4.114797 4.677913 4.982940 5.653516 16 17 18 19 20 16 C 0.000000 17 H 1.122443 0.000000 18 H 1.126111 1.800903 0.000000 19 C 3.897039 4.043215 4.846264 0.000000 20 C 4.318889 4.642571 5.350870 2.279300 0.000000 21 O 4.625274 4.724029 5.438773 1.220588 3.407111 22 O 5.305105 5.697042 6.293077 3.407039 1.220558 23 O 4.678038 4.981903 5.654309 1.408985 1.409027 21 22 23 21 O 0.000000 22 O 4.439241 0.000000 23 O 2.234913 2.234862 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846364 -0.699679 1.435693 2 6 0 1.304036 -1.357455 0.296231 3 6 0 1.303003 1.357045 0.297734 4 6 0 0.845748 0.697574 1.436488 5 1 0 0.349443 -1.256130 2.244905 6 1 0 0.348367 1.252679 2.246336 7 6 0 -0.277431 -0.704292 -1.026151 8 1 0 0.141810 -1.349078 -1.802668 9 6 0 -0.277132 0.704279 -1.026096 10 1 0 0.142755 1.348865 -1.802425 11 1 0 1.152527 2.444067 0.193091 12 1 0 1.154591 -2.444495 0.190310 13 6 0 2.401735 0.762157 -0.515058 14 1 0 2.353094 1.146061 -1.568667 15 1 0 3.376036 1.129881 -0.086506 16 6 0 2.401752 -0.760799 -0.516620 17 1 0 2.351800 -1.142515 -1.570980 18 1 0 3.376636 -1.129405 -0.090173 19 6 0 -1.467199 -1.139495 -0.243266 20 6 0 -1.466817 1.139804 -0.243333 21 8 0 -1.949729 -2.219422 0.057997 22 8 0 -1.949113 2.219819 0.057865 23 8 0 -2.155086 0.000257 0.218269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577673 0.8580827 0.6509366 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 468.6186833158 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) = -0.515047398263E-01 A.U. after 12 cycles Convg = 0.5513D-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 -0.000019825 0.000026941 -0.000003877 2 6 0.000052056 0.000001171 -0.000002068 3 6 -0.000017919 -0.000033298 -0.000008619 4 6 0.000034201 0.000019070 0.000021074 5 1 -0.000002802 -0.000000220 0.000004723 6 1 0.000003867 0.000001512 -0.000000567 7 6 -0.000015209 0.000053817 -0.000004484 8 1 0.000001869 0.000007000 0.000004941 9 6 0.000005587 -0.000103725 -0.000007266 10 1 -0.000000269 0.000001386 -0.000006297 11 1 -0.000001627 -0.000001273 -0.000000420 12 1 -0.000011167 -0.000007353 -0.000013200 13 6 -0.000015657 -0.000002993 -0.000010736 14 1 -0.000003232 0.000003917 0.000000439 15 1 0.000004234 -0.000002186 0.000002009 16 6 -0.000006325 0.000001899 0.000001615 17 1 -0.000002812 -0.000006814 -0.000000956 18 1 -0.000008001 0.000005737 0.000000984 19 6 -0.000016127 0.000009379 -0.000004276 20 6 0.000008978 -0.000053403 -0.000014806 21 8 -0.000003445 0.000053382 0.000008216 22 8 -0.000007549 0.000011476 -0.000011595 23 8 0.000021172 0.000014578 0.000045167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103725 RMS 0.000021514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074652 RMS 0.000011767 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08726 0.00101 0.00346 0.00812 0.00924 Eigenvalues --- 0.01009 0.01193 0.01484 0.01847 0.02074 Eigenvalues --- 0.02239 0.02493 0.02676 0.03107 0.03257 Eigenvalues --- 0.03437 0.03531 0.03585 0.03727 0.03803 Eigenvalues --- 0.03929 0.04301 0.04489 0.04526 0.05228 Eigenvalues --- 0.05905 0.06367 0.06598 0.06959 0.07305 Eigenvalues --- 0.08156 0.09714 0.09921 0.10202 0.10942 Eigenvalues --- 0.12200 0.13637 0.15382 0.16538 0.22501 Eigenvalues --- 0.29032 0.29883 0.33206 0.33950 0.35123 Eigenvalues --- 0.37057 0.38551 0.39477 0.39887 0.39920 Eigenvalues --- 0.40159 0.40490 0.40663 0.40715 0.40900 Eigenvalues --- 0.44663 0.45166 0.48441 0.49156 0.52769 Eigenvalues --- 0.69232 0.97515 1.00137 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.60084 -0.59670 0.14091 0.13352 -0.11956 D6 D73 R7 D33 D64 1 0.11794 -0.11499 0.11143 -0.10384 0.10361 RFO step: Lambda0=2.036509156D-11 Lambda=-1.27457187D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067384 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00001 0.00000 0.00005 0.00005 2.63247 R2 2.64043 -0.00002 0.00000 -0.00001 -0.00001 2.64042 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08651 -0.00001 0.00000 -0.00018 -0.00018 4.08633 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81671 -0.00001 0.00000 -0.00003 -0.00003 2.81668 R7 2.63259 -0.00005 0.00000 -0.00013 -0.00013 2.63246 R8 4.08612 0.00000 0.00000 0.00020 0.00020 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81673 -0.00001 0.00000 -0.00004 -0.00004 2.81669 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R13 2.66181 -0.00007 0.00000 -0.00016 -0.00016 2.66165 R14 2.81427 -0.00003 0.00000 -0.00004 -0.00004 2.81423 R15 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 R16 2.81420 0.00000 0.00000 0.00003 0.00003 2.81423 R17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R19 2.87797 -0.00001 0.00000 0.00001 0.00001 2.87798 R20 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R21 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R22 2.30658 -0.00005 0.00000 -0.00004 -0.00004 2.30654 R23 2.66260 -0.00005 0.00000 -0.00004 -0.00004 2.66255 R24 2.30652 0.00002 0.00000 0.00002 0.00002 2.30654 R25 2.66267 -0.00006 0.00000 -0.00012 -0.00012 2.66255 A1 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.68837 -0.00001 0.00000 0.00025 0.00025 1.68863 A5 2.09403 0.00000 0.00000 -0.00014 -0.00014 2.09389 A6 2.09326 -0.00001 0.00000 -0.00023 -0.00023 2.09303 A7 1.71120 0.00000 0.00000 -0.00009 -0.00009 1.71111 A8 1.65509 0.00000 0.00000 0.00008 0.00008 1.65517 A9 2.02881 0.00001 0.00000 0.00028 0.00028 2.02909 A10 1.68876 0.00000 0.00000 -0.00016 -0.00016 1.68860 A11 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A12 2.09296 0.00000 0.00000 0.00007 0.00007 2.09303 A13 1.71107 0.00001 0.00000 0.00004 0.00004 1.71111 A14 1.65524 0.00000 0.00000 -0.00002 -0.00002 1.65521 A15 2.02908 0.00000 0.00000 -0.00002 -0.00002 2.02906 A16 2.06323 0.00001 0.00000 0.00003 0.00003 2.06326 A17 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10012 A18 2.10719 -0.00001 0.00000 -0.00002 -0.00002 2.10717 A19 1.54654 0.00000 0.00000 0.00016 0.00016 1.54671 A20 1.87744 0.00001 0.00000 0.00011 0.00011 1.87755 A21 1.74622 0.00000 0.00000 -0.00052 -0.00052 1.74570 A22 2.20174 0.00000 0.00000 -0.00003 -0.00003 2.20172 A23 2.10314 0.00001 0.00000 0.00016 0.00016 2.10329 A24 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A25 1.87766 0.00001 0.00000 -0.00006 -0.00006 1.87759 A26 1.54688 0.00000 0.00000 -0.00019 -0.00019 1.54669 A27 1.74538 -0.00001 0.00000 0.00035 0.00035 1.74573 A28 2.20165 0.00000 0.00000 0.00009 0.00009 2.20174 A29 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A30 2.10342 0.00000 0.00000 -0.00016 -0.00016 2.10326 A31 1.92134 0.00000 0.00000 -0.00006 -0.00006 1.92129 A32 1.87540 0.00000 0.00000 0.00006 0.00006 1.87546 A33 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A34 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A35 1.91885 0.00000 0.00000 0.00006 0.00006 1.91891 A36 1.90384 0.00000 0.00000 -0.00007 -0.00007 1.90377 A37 1.98202 0.00000 0.00000 -0.00002 -0.00002 1.98200 A38 1.92129 -0.00001 0.00000 0.00000 0.00000 1.92129 A39 1.87550 0.00001 0.00000 -0.00002 -0.00002 1.87548 A40 1.91882 0.00001 0.00000 0.00007 0.00007 1.91889 A41 1.90387 0.00000 0.00000 -0.00008 -0.00008 1.90378 A42 1.85764 0.00000 0.00000 0.00005 0.00005 1.85769 A43 2.35200 0.00000 0.00000 0.00004 0.00004 2.35204 A44 1.90270 0.00001 0.00000 0.00001 0.00001 1.90272 A45 2.02845 -0.00002 0.00000 -0.00006 -0.00006 2.02839 A46 2.35203 0.00001 0.00000 0.00000 0.00000 2.35203 A47 1.90276 0.00000 0.00000 -0.00003 -0.00003 1.90273 A48 2.02836 0.00000 0.00000 0.00003 0.00003 2.02839 A49 1.88433 -0.00001 0.00000 0.00000 0.00000 1.88433 D1 -1.14998 0.00001 0.00000 0.00012 0.00012 -1.14985 D2 -2.95370 0.00000 0.00000 0.00010 0.00010 -2.95359 D3 0.58745 0.00000 0.00000 0.00032 0.00032 0.58776 D4 1.82198 0.00000 0.00000 0.00021 0.00021 1.82219 D5 0.01826 0.00000 0.00000 0.00019 0.00019 0.01845 D6 -2.72378 0.00000 0.00000 0.00040 0.00040 -2.72338 D7 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D8 2.97269 0.00000 0.00000 0.00004 0.00004 2.97273 D9 -2.97278 0.00000 0.00000 0.00002 0.00002 -2.97276 D10 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D11 -3.04974 -0.00001 0.00000 -0.00096 -0.00096 -3.05069 D12 1.00498 -0.00001 0.00000 -0.00101 -0.00101 1.00397 D13 -0.94223 0.00000 0.00000 -0.00080 -0.00080 -0.94303 D14 -0.92640 -0.00001 0.00000 -0.00106 -0.00106 -0.92746 D15 3.12832 -0.00001 0.00000 -0.00112 -0.00112 3.12720 D16 1.18111 0.00000 0.00000 -0.00091 -0.00091 1.18020 D17 1.12251 0.00000 0.00000 -0.00078 -0.00078 1.12173 D18 -1.10596 0.00000 0.00000 -0.00083 -0.00083 -1.10679 D19 -3.05317 0.00001 0.00000 -0.00063 -0.00063 -3.05380 D20 -0.56120 0.00000 0.00000 -0.00096 -0.00096 -0.56216 D21 -2.72103 0.00000 0.00000 -0.00105 -0.00105 -2.72208 D22 1.54601 0.00000 0.00000 -0.00110 -0.00110 1.54492 D23 1.19517 -0.00001 0.00000 -0.00066 -0.00066 1.19450 D24 -0.96467 -0.00001 0.00000 -0.00075 -0.00075 -0.96542 D25 -2.98081 -0.00001 0.00000 -0.00080 -0.00080 -2.98160 D26 2.96552 0.00000 0.00000 -0.00067 -0.00067 2.96485 D27 0.80569 0.00000 0.00000 -0.00076 -0.00076 0.80493 D28 -1.21045 0.00000 0.00000 -0.00080 -0.00080 -1.21126 D29 1.14987 -0.00001 0.00000 0.00000 0.00000 1.14987 D30 -1.82222 0.00000 0.00000 0.00006 0.00006 -1.82216 D31 2.95365 0.00000 0.00000 -0.00006 -0.00006 2.95359 D32 -0.01845 0.00000 0.00000 0.00001 0.00001 -0.01844 D33 -0.58788 -0.00001 0.00000 0.00011 0.00011 -0.58777 D34 2.72321 0.00000 0.00000 0.00017 0.00017 2.72338 D35 -1.00315 -0.00001 0.00000 -0.00092 -0.00092 -1.00407 D36 3.05149 0.00000 0.00000 -0.00093 -0.00093 3.05056 D37 0.94369 0.00000 0.00000 -0.00075 -0.00075 0.94294 D38 -3.12643 0.00000 0.00000 -0.00090 -0.00090 -3.12733 D39 0.92821 0.00000 0.00000 -0.00090 -0.00090 0.92730 D40 -1.17959 0.00000 0.00000 -0.00073 -0.00073 -1.18032 D41 1.10757 0.00000 0.00000 -0.00088 -0.00088 1.10669 D42 -1.12098 0.00000 0.00000 -0.00088 -0.00088 -1.12186 D43 3.05441 0.00001 0.00000 -0.00071 -0.00071 3.05370 D44 2.72289 0.00000 0.00000 -0.00071 -0.00071 2.72217 D45 -1.54406 0.00000 0.00000 -0.00075 -0.00075 -1.54482 D46 0.56300 0.00000 0.00000 -0.00077 -0.00077 0.56223 D47 0.96605 0.00001 0.00000 -0.00053 -0.00053 0.96552 D48 2.98228 0.00001 0.00000 -0.00056 -0.00056 2.98172 D49 -1.19384 0.00001 0.00000 -0.00058 -0.00058 -1.19442 D50 -0.80429 0.00000 0.00000 -0.00055 -0.00055 -0.80484 D51 1.21195 0.00000 0.00000 -0.00059 -0.00059 1.21136 D52 -2.96417 0.00000 0.00000 -0.00061 -0.00061 -2.96478 D53 -0.00102 0.00000 0.00000 0.00108 0.00108 0.00006 D54 1.77153 0.00001 0.00000 0.00081 0.00081 1.77234 D55 -1.86331 0.00000 0.00000 0.00069 0.00069 -1.86262 D56 -1.77299 0.00000 0.00000 0.00079 0.00079 -1.77220 D57 -0.00044 0.00000 0.00000 0.00052 0.00052 0.00008 D58 2.64791 0.00000 0.00000 0.00040 0.00040 2.64830 D59 1.86216 0.00000 0.00000 0.00052 0.00052 1.86268 D60 -2.64848 0.00000 0.00000 0.00026 0.00026 -2.64822 D61 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D62 -1.20216 0.00000 0.00000 -0.00038 -0.00038 -1.20254 D63 1.94952 0.00000 0.00000 -0.00032 -0.00032 1.94920 D64 0.44454 0.00000 0.00000 -0.00047 -0.00047 0.44406 D65 -2.68697 0.00000 0.00000 -0.00041 -0.00041 -2.68738 D66 3.12609 0.00000 0.00000 -0.00029 -0.00029 3.12580 D67 -0.00542 0.00000 0.00000 -0.00022 -0.00022 -0.00565 D68 1.20249 0.00000 0.00000 -0.00002 -0.00002 1.20247 D69 -1.94917 0.00000 0.00000 -0.00009 -0.00009 -1.94926 D70 -3.12589 0.00000 0.00000 0.00007 0.00007 -3.12582 D71 0.00564 0.00000 0.00000 -0.00001 -0.00001 0.00564 D72 -0.44416 0.00000 0.00000 0.00003 0.00003 -0.44413 D73 2.68737 0.00000 0.00000 -0.00004 -0.00004 2.68733 D74 -0.00119 0.00000 0.00000 0.00115 0.00115 -0.00004 D75 2.15999 0.00000 0.00000 0.00119 0.00119 2.16118 D76 -2.09236 0.00000 0.00000 0.00124 0.00124 -2.09111 D77 -2.16243 0.00000 0.00000 0.00115 0.00115 -2.16128 D78 -0.00125 0.00000 0.00000 0.00119 0.00119 -0.00006 D79 2.02959 0.00000 0.00000 0.00125 0.00125 2.03084 D80 2.08979 0.00001 0.00000 0.00120 0.00120 2.09099 D81 -2.03222 0.00000 0.00000 0.00125 0.00125 -2.03097 D82 -0.00138 0.00000 0.00000 0.00130 0.00130 -0.00008 D83 0.00896 0.00000 0.00000 0.00022 0.00022 0.00918 D84 -3.12465 0.00000 0.00000 0.00027 0.00027 -3.12439 D85 -0.00904 0.00000 0.00000 -0.00013 -0.00013 -0.00917 D86 3.12459 0.00000 0.00000 -0.00019 -0.00019 3.12440 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002676 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-6.371968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037485 0.154844 -0.136109 2 6 0 0.260843 -0.085524 0.307899 3 6 0 -0.596374 2.486929 0.180431 4 6 0 -1.478717 1.478972 -0.201725 5 1 0 -1.640579 -0.654343 -0.575299 6 1 0 -2.432806 1.723147 -0.693132 7 6 0 1.275931 0.859589 -1.351110 8 1 0 2.224995 0.516365 -0.931626 9 6 0 0.831090 2.194344 -1.417271 10 1 0 1.372932 3.073050 -1.058423 11 1 0 -0.843018 3.541640 -0.024426 12 1 0 0.700697 -1.091096 0.205126 13 6 0 0.386214 2.239852 1.273659 14 1 0 1.264011 2.931095 1.166386 15 1 0 -0.114812 2.509436 2.245482 16 6 0 0.867174 0.796598 1.345150 17 1 0 1.986807 0.762158 1.273764 18 1 0 0.598711 0.368564 2.351555 19 6 0 0.645350 0.133630 -2.488279 20 6 0 -0.074508 2.293547 -2.595343 21 8 0 0.690463 -1.011737 -2.907667 22 8 0 -0.711580 3.195017 -3.116186 23 8 0 -0.167272 1.029551 -3.210877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394451 2.714513 0.000000 4 C 1.397249 2.394458 1.393036 0.000000 5 H 1.100632 2.172325 3.395449 2.171816 0.000000 6 H 2.171812 3.395452 2.172316 1.100631 2.508778 7 C 2.706434 2.162395 2.915369 3.048410 3.376374 8 H 3.377473 2.399289 3.616616 3.895747 4.054649 9 C 3.048362 2.915337 2.162385 2.706384 3.864334 10 H 3.895729 3.616651 2.399263 3.377413 4.817480 11 H 3.394212 3.805951 1.102368 2.165675 4.306487 12 H 2.165660 1.102365 3.805951 3.394203 2.506269 13 C 2.891648 2.521068 1.490528 2.496730 3.987843 14 H 3.834182 3.292922 2.151842 3.391599 4.932086 15 H 3.473818 3.260239 2.120577 2.985116 4.504916 16 C 2.496739 1.490525 2.521063 2.891653 3.475942 17 H 3.391595 2.151839 3.292876 3.834154 4.310850 18 H 2.985178 2.120585 3.260288 3.473895 3.824556 19 C 2.892246 2.830987 3.768541 3.398519 3.083158 20 C 3.398412 3.768455 2.831017 2.892186 3.901692 21 O 3.468176 3.373768 4.840760 4.269789 3.316840 22 O 4.269628 4.840652 3.373773 3.468053 4.704967 23 O 3.313093 3.715974 3.716053 3.313135 3.457225 6 7 8 9 10 6 H 0.000000 7 C 3.864375 0.000000 8 H 4.817500 1.092928 0.000000 9 C 3.376302 1.408486 2.234824 0.000000 10 H 4.054543 2.234835 2.697912 1.092928 0.000000 11 H 2.506294 3.666529 4.403181 2.560832 2.489811 12 H 4.306468 2.560846 2.489903 3.666509 4.403245 13 C 3.475935 3.096149 3.348851 2.727836 2.665790 14 H 4.310847 3.260225 3.340070 2.721306 2.231992 15 H 3.824500 4.194239 4.420526 3.796021 3.666992 16 C 3.987851 2.727795 2.665692 3.096121 3.348908 17 H 4.932054 2.721176 2.231791 3.260139 3.340084 18 H 4.505010 3.795979 3.666868 4.194225 4.420590 19 C 3.901815 1.489228 2.250540 2.329827 3.348739 20 C 3.083071 2.329815 3.348738 1.489229 2.250518 21 O 4.705164 2.503498 2.931658 3.538363 4.535522 22 O 3.316656 3.538350 4.535521 2.503495 2.931630 23 O 3.457276 2.360181 3.343843 2.360188 3.343827 11 12 13 14 15 11 H 0.000000 12 H 4.888557 0.000000 13 C 2.211490 3.512247 0.000000 14 H 2.496071 4.173652 1.122431 0.000000 15 H 2.597732 4.218049 1.126119 1.800944 0.000000 16 C 3.512229 2.211506 1.522963 2.178420 2.169956 17 H 4.173574 2.496120 2.178411 2.288723 2.900693 18 H 4.218090 2.597723 2.169962 2.900658 2.259137 19 C 4.460980 2.959298 4.319201 4.643826 5.350775 20 C 2.959384 4.460871 3.896707 4.043353 4.845804 21 O 5.603382 3.113821 5.305552 5.698490 6.293018 22 O 3.113905 5.603249 4.624741 4.723668 5.438165 23 O 4.113477 4.113343 4.677846 4.982457 5.653731 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126116 1.800933 0.000000 19 C 3.896653 4.043206 4.845757 0.000000 20 C 4.319155 4.643722 5.350755 2.279232 0.000000 21 O 4.624689 4.723513 5.438112 1.220569 3.406997 22 O 5.305506 5.698399 6.293003 3.406995 1.220568 23 O 4.677791 4.982325 5.653697 1.408963 1.408962 21 22 23 21 O 0.000000 22 O 4.439143 0.000000 23 O 2.234839 2.234834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846068 -0.698547 1.436090 2 6 0 1.303404 -1.357267 0.297008 3 6 0 1.303533 1.357246 0.296863 4 6 0 0.846132 0.698702 1.436009 5 1 0 0.348965 -1.254245 2.245707 6 1 0 0.349059 1.254533 2.245551 7 6 0 -0.277337 -0.704262 -1.026168 8 1 0 0.142228 -1.348988 -1.802560 9 6 0 -0.277294 0.704224 -1.026185 10 1 0 0.142244 1.348924 -1.802613 11 1 0 1.153512 2.444269 0.191558 12 1 0 1.153272 -2.444288 0.191863 13 6 0 2.401769 0.761377 -0.515844 14 1 0 2.352605 1.144229 -1.569817 15 1 0 3.376367 1.129413 -0.088233 16 6 0 2.401672 -0.761586 -0.515788 17 1 0 2.352401 -1.144494 -1.569739 18 1 0 3.376252 -1.129724 -0.088229 19 6 0 -1.467014 -1.139599 -0.243257 20 6 0 -1.466946 1.139633 -0.243274 21 8 0 -1.949536 -2.219539 0.057893 22 8 0 -1.949398 2.219603 0.057872 23 8 0 -2.154920 0.000042 0.218459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8581007 0.6509549 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 468.6225100498 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) = -0.515048013478E-01 A.U. after 11 cycles Convg = 0.4843D-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 -0.000005552 0.000003328 -0.000000347 2 6 -0.000004463 -0.000006726 0.000001979 3 6 0.000001844 0.000012551 0.000005583 4 6 -0.000008391 -0.000013495 -0.000004546 5 1 0.000000814 0.000000764 -0.000000610 6 1 -0.000000303 0.000000086 -0.000000535 7 6 0.000000300 0.000001715 -0.000000108 8 1 0.000000939 -0.000000033 -0.000000751 9 6 0.000003704 -0.000000159 -0.000005885 10 1 0.000002242 -0.000000726 0.000002529 11 1 0.000000285 -0.000000734 -0.000000651 12 1 0.000003362 0.000000475 0.000000553 13 6 0.000002030 0.000001649 0.000001682 14 1 0.000000244 -0.000001453 0.000001116 15 1 0.000000525 0.000000036 -0.000001096 16 6 0.000008862 0.000000499 0.000002616 17 1 -0.000001237 0.000000561 0.000001638 18 1 -0.000001666 0.000000038 -0.000000361 19 6 -0.000001365 -0.000000081 -0.000001619 20 6 -0.000003681 -0.000000492 -0.000002287 21 8 0.000000379 0.000002683 0.000000634 22 8 0.000000779 0.000000655 -0.000000790 23 8 0.000000350 -0.000001138 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013495 RMS 0.000003404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013759 RMS 0.000001608 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 21 24 25 26 27 28 31 34 35 36 37 39 40 41 42 43 45 46 47 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08764 0.00085 0.00381 0.00797 0.00910 Eigenvalues --- 0.01009 0.01204 0.01473 0.01837 0.02067 Eigenvalues --- 0.02238 0.02489 0.02681 0.03097 0.03266 Eigenvalues --- 0.03441 0.03542 0.03587 0.03728 0.03811 Eigenvalues --- 0.03916 0.04310 0.04501 0.04520 0.05220 Eigenvalues --- 0.05902 0.06374 0.06596 0.06976 0.07303 Eigenvalues --- 0.08174 0.09717 0.09944 0.10202 0.10947 Eigenvalues --- 0.12229 0.13646 0.15392 0.16554 0.22532 Eigenvalues --- 0.29058 0.29904 0.33266 0.34006 0.35172 Eigenvalues --- 0.37079 0.38580 0.39496 0.39887 0.39930 Eigenvalues --- 0.40161 0.40501 0.40664 0.40730 0.40911 Eigenvalues --- 0.44696 0.45186 0.48531 0.49307 0.52977 Eigenvalues --- 0.69288 0.97555 1.00330 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.59878 -0.59628 0.14049 0.13092 -0.11961 D6 D73 R7 D64 D58 1 0.11810 -0.11314 0.11144 0.10675 -0.10361 RFO step: Lambda0=9.922763999D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08633 0.00000 0.00000 -0.00002 -0.00002 4.08631 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R7 2.63246 0.00001 0.00000 0.00005 0.00005 2.63250 R8 4.08632 0.00000 0.00000 0.00001 0.00001 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66165 0.00000 0.00000 0.00001 0.00001 2.66167 R14 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68863 0.00000 0.00000 -0.00001 -0.00001 1.68861 A5 2.09389 0.00000 0.00000 0.00005 0.00005 2.09394 A6 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09302 A7 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A8 1.65517 0.00000 0.00000 0.00004 0.00004 1.65521 A9 2.02909 0.00000 0.00000 -0.00004 -0.00004 2.02905 A10 1.68860 0.00000 0.00000 0.00001 0.00001 1.68860 A11 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A12 2.09303 0.00000 0.00000 0.00001 0.00001 2.09303 A13 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71109 A14 1.65521 0.00000 0.00000 -0.00003 -0.00003 1.65519 A15 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 A17 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54671 0.00000 0.00000 0.00001 0.00001 1.54671 A20 1.87755 0.00000 0.00000 0.00003 0.00003 1.87758 A21 1.74570 0.00000 0.00000 0.00001 0.00001 1.74571 A22 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A23 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A24 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A25 1.87759 0.00000 0.00000 -0.00003 -0.00003 1.87756 A26 1.54669 0.00000 0.00000 0.00002 0.00002 1.54671 A27 1.74573 0.00000 0.00000 0.00001 0.00001 1.74575 A28 2.20174 0.00000 0.00000 -0.00005 -0.00005 2.20169 A29 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A30 2.10326 0.00000 0.00000 0.00004 0.00004 2.10330 A31 1.92129 0.00000 0.00000 0.00002 0.00002 1.92131 A32 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A36 1.90377 0.00000 0.00000 0.00000 0.00000 1.90378 A37 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A38 1.92129 0.00000 0.00000 0.00003 0.00003 1.92131 A39 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A40 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A41 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90378 A42 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A43 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95358 D3 0.58776 0.00000 0.00000 0.00003 0.00003 0.58779 D4 1.82219 0.00000 0.00000 -0.00005 -0.00005 1.82214 D5 0.01845 0.00000 0.00000 -0.00003 -0.00003 0.01842 D6 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 2.97273 0.00000 0.00000 0.00002 0.00002 2.97275 D9 -2.97276 0.00000 0.00000 0.00006 0.00006 -2.97270 D10 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D11 -3.05069 0.00000 0.00000 0.00001 0.00001 -3.05068 D12 1.00397 0.00000 0.00000 0.00002 0.00002 1.00399 D13 -0.94303 0.00000 0.00000 0.00001 0.00001 -0.94302 D14 -0.92746 0.00000 0.00000 0.00006 0.00006 -0.92740 D15 3.12720 0.00000 0.00000 0.00006 0.00006 3.12726 D16 1.18020 0.00000 0.00000 0.00006 0.00006 1.18026 D17 1.12173 0.00000 0.00000 0.00002 0.00002 1.12175 D18 -1.10679 0.00000 0.00000 0.00003 0.00003 -1.10677 D19 -3.05380 0.00000 0.00000 0.00002 0.00002 -3.05377 D20 -0.56216 0.00000 0.00000 -0.00012 -0.00012 -0.56228 D21 -2.72208 0.00000 0.00000 -0.00014 -0.00014 -2.72222 D22 1.54492 0.00000 0.00000 -0.00015 -0.00015 1.54476 D23 1.19450 0.00000 0.00000 -0.00012 -0.00012 1.19439 D24 -0.96542 0.00000 0.00000 -0.00013 -0.00013 -0.96555 D25 -2.98160 0.00000 0.00000 -0.00015 -0.00015 -2.98175 D26 2.96485 0.00000 0.00000 -0.00012 -0.00012 2.96473 D27 0.80493 0.00000 0.00000 -0.00014 -0.00014 0.80479 D28 -1.21126 0.00000 0.00000 -0.00015 -0.00015 -1.21141 D29 1.14987 0.00000 0.00000 0.00000 0.00000 1.14986 D30 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D31 2.95359 0.00000 0.00000 -0.00002 -0.00002 2.95357 D32 -0.01844 0.00000 0.00000 -0.00002 -0.00002 -0.01846 D33 -0.58777 0.00000 0.00000 0.00002 0.00002 -0.58775 D34 2.72338 0.00000 0.00000 0.00002 0.00002 2.72340 D35 -1.00407 0.00000 0.00000 0.00002 0.00002 -1.00406 D36 3.05056 0.00000 0.00000 0.00007 0.00007 3.05063 D37 0.94294 0.00000 0.00000 0.00002 0.00002 0.94296 D38 -3.12733 0.00000 0.00000 0.00002 0.00002 -3.12731 D39 0.92730 0.00000 0.00000 0.00008 0.00008 0.92738 D40 -1.18032 0.00000 0.00000 0.00003 0.00003 -1.18029 D41 1.10669 0.00000 0.00000 0.00002 0.00002 1.10671 D42 -1.12186 0.00000 0.00000 0.00007 0.00007 -1.12179 D43 3.05370 0.00000 0.00000 0.00002 0.00002 3.05372 D44 2.72217 0.00000 0.00000 -0.00012 -0.00012 2.72205 D45 -1.54482 0.00000 0.00000 -0.00012 -0.00012 -1.54493 D46 0.56223 0.00000 0.00000 -0.00011 -0.00011 0.56212 D47 0.96552 0.00000 0.00000 -0.00011 -0.00011 0.96541 D48 2.98172 0.00000 0.00000 -0.00011 -0.00011 2.98161 D49 -1.19442 0.00000 0.00000 -0.00011 -0.00011 -1.19452 D50 -0.80484 0.00000 0.00000 -0.00009 -0.00009 -0.80493 D51 1.21136 0.00000 0.00000 -0.00009 -0.00009 1.21128 D52 -2.96478 0.00000 0.00000 -0.00008 -0.00008 -2.96486 D53 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D54 1.77234 0.00000 0.00000 -0.00003 -0.00003 1.77231 D55 -1.86262 0.00000 0.00000 -0.00002 -0.00002 -1.86264 D56 -1.77220 0.00000 0.00000 -0.00004 -0.00004 -1.77225 D57 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D58 2.64830 0.00000 0.00000 -0.00005 -0.00005 2.64826 D59 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 D60 -2.64822 0.00000 0.00000 -0.00001 -0.00001 -2.64823 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D63 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D64 0.44406 0.00000 0.00000 0.00001 0.00001 0.44408 D65 -2.68738 0.00000 0.00000 0.00002 0.00002 -2.68736 D66 3.12580 0.00000 0.00000 -0.00004 -0.00004 3.12576 D67 -0.00565 0.00000 0.00000 -0.00003 -0.00003 -0.00567 D68 1.20247 0.00000 0.00000 0.00008 0.00008 1.20254 D69 -1.94926 0.00000 0.00000 0.00005 0.00005 -1.94922 D70 -3.12582 0.00000 0.00000 0.00005 0.00005 -3.12577 D71 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D72 -0.44413 0.00000 0.00000 0.00003 0.00003 -0.44410 D73 2.68733 0.00000 0.00000 0.00000 0.00000 2.68733 D74 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00011 D75 2.16118 0.00000 0.00000 0.00018 0.00018 2.16136 D76 -2.09111 0.00000 0.00000 0.00019 0.00019 -2.09092 D77 -2.16128 0.00000 0.00000 0.00014 0.00014 -2.16114 D78 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00011 D79 2.03084 0.00000 0.00000 0.00018 0.00018 2.03102 D80 2.09099 0.00000 0.00000 0.00015 0.00015 2.09114 D81 -2.03097 0.00000 0.00000 0.00018 0.00018 -2.03079 D82 -0.00008 0.00000 0.00000 0.00019 0.00019 0.00012 D83 0.00918 0.00000 0.00000 0.00004 0.00004 0.00922 D84 -3.12439 0.00000 0.00000 0.00005 0.00005 -3.12434 D85 -0.00917 0.00000 0.00000 -0.00004 -0.00004 -0.00921 D86 3.12440 0.00000 0.00000 -0.00006 -0.00006 3.12434 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.535554D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7319 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3282 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7513 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.971 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9219 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0396 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8343 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2584 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7495 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9729 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9217 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0392 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8366 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2566 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3279 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.732 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6197 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5758 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0211 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.149 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5098 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.999 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5782 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6187 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0231 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1502 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9982 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5078 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0818 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4562 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5597 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9453 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0782 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0816 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4571 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9444 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0788 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.438 -DE/DX = 0.0 ! ! A43 A(7,19,21) 134.7618 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0176 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2184 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.7615 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0182 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2181 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9642 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8818 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2284 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6762 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4038 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0571 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0382 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3249 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3267 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7918 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5232 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0318 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1395 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1756 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6205 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2704 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4146 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9696 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2094 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9638 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5172 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4401 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3143 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8333 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8736 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1192 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3998 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8826 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4021 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2281 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0566 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0383 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5292 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7844 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0265 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.183 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1306 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6273 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4085 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2779 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9642 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9689 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5114 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2135 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3202 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8399 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4352 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1137 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.406 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8691 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0032 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5474 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7203 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5398 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0044 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7366 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7239 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7319 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -68.9005 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6808 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 25.443 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9757 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.0952 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3235 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) 68.8963 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6845 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -179.0963 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3229 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) -25.4468 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9724 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0026 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8265 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8119 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8322 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0032 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3585 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8048 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3661 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0045 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.5258 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.0142 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5256 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.0148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037485 0.154844 -0.136109 2 6 0 0.260843 -0.085524 0.307899 3 6 0 -0.596374 2.486929 0.180431 4 6 0 -1.478717 1.478972 -0.201725 5 1 0 -1.640579 -0.654343 -0.575299 6 1 0 -2.432806 1.723147 -0.693132 7 6 0 1.275931 0.859589 -1.351110 8 1 0 2.224995 0.516365 -0.931626 9 6 0 0.831090 2.194344 -1.417271 10 1 0 1.372932 3.073050 -1.058423 11 1 0 -0.843018 3.541640 -0.024426 12 1 0 0.700697 -1.091096 0.205126 13 6 0 0.386214 2.239852 1.273659 14 1 0 1.264011 2.931095 1.166386 15 1 0 -0.114812 2.509436 2.245482 16 6 0 0.867174 0.796598 1.345150 17 1 0 1.986807 0.762158 1.273764 18 1 0 0.598711 0.368564 2.351555 19 6 0 0.645350 0.133630 -2.488279 20 6 0 -0.074508 2.293547 -2.595343 21 8 0 0.690463 -1.011737 -2.907667 22 8 0 -0.711580 3.195017 -3.116186 23 8 0 -0.167272 1.029551 -3.210877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394451 2.714513 0.000000 4 C 1.397249 2.394458 1.393036 0.000000 5 H 1.100632 2.172325 3.395449 2.171816 0.000000 6 H 2.171812 3.395452 2.172316 1.100631 2.508778 7 C 2.706434 2.162395 2.915369 3.048410 3.376374 8 H 3.377473 2.399289 3.616616 3.895747 4.054649 9 C 3.048362 2.915337 2.162385 2.706384 3.864334 10 H 3.895729 3.616651 2.399263 3.377413 4.817480 11 H 3.394212 3.805951 1.102368 2.165675 4.306487 12 H 2.165660 1.102365 3.805951 3.394203 2.506269 13 C 2.891648 2.521068 1.490528 2.496730 3.987843 14 H 3.834182 3.292922 2.151842 3.391599 4.932086 15 H 3.473818 3.260239 2.120577 2.985116 4.504916 16 C 2.496739 1.490525 2.521063 2.891653 3.475942 17 H 3.391595 2.151839 3.292876 3.834154 4.310850 18 H 2.985178 2.120585 3.260288 3.473895 3.824556 19 C 2.892246 2.830987 3.768541 3.398519 3.083158 20 C 3.398412 3.768455 2.831017 2.892186 3.901692 21 O 3.468176 3.373768 4.840760 4.269789 3.316840 22 O 4.269628 4.840652 3.373773 3.468053 4.704967 23 O 3.313093 3.715974 3.716053 3.313135 3.457225 6 7 8 9 10 6 H 0.000000 7 C 3.864375 0.000000 8 H 4.817500 1.092928 0.000000 9 C 3.376302 1.408486 2.234824 0.000000 10 H 4.054543 2.234835 2.697912 1.092928 0.000000 11 H 2.506294 3.666529 4.403181 2.560832 2.489811 12 H 4.306468 2.560846 2.489903 3.666509 4.403245 13 C 3.475935 3.096149 3.348851 2.727836 2.665790 14 H 4.310847 3.260225 3.340070 2.721306 2.231992 15 H 3.824500 4.194239 4.420526 3.796021 3.666992 16 C 3.987851 2.727795 2.665692 3.096121 3.348908 17 H 4.932054 2.721176 2.231791 3.260139 3.340084 18 H 4.505010 3.795979 3.666868 4.194225 4.420590 19 C 3.901815 1.489228 2.250540 2.329827 3.348739 20 C 3.083071 2.329815 3.348738 1.489229 2.250518 21 O 4.705164 2.503498 2.931658 3.538363 4.535522 22 O 3.316656 3.538350 4.535521 2.503495 2.931630 23 O 3.457276 2.360181 3.343843 2.360188 3.343827 11 12 13 14 15 11 H 0.000000 12 H 4.888557 0.000000 13 C 2.211490 3.512247 0.000000 14 H 2.496071 4.173652 1.122431 0.000000 15 H 2.597732 4.218049 1.126119 1.800944 0.000000 16 C 3.512229 2.211506 1.522963 2.178420 2.169956 17 H 4.173574 2.496120 2.178411 2.288723 2.900693 18 H 4.218090 2.597723 2.169962 2.900658 2.259137 19 C 4.460980 2.959298 4.319201 4.643826 5.350775 20 C 2.959384 4.460871 3.896707 4.043353 4.845804 21 O 5.603382 3.113821 5.305552 5.698490 6.293018 22 O 3.113905 5.603249 4.624741 4.723668 5.438165 23 O 4.113477 4.113343 4.677846 4.982457 5.653731 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126116 1.800933 0.000000 19 C 3.896653 4.043206 4.845757 0.000000 20 C 4.319155 4.643722 5.350755 2.279232 0.000000 21 O 4.624689 4.723513 5.438112 1.220569 3.406997 22 O 5.305506 5.698399 6.293003 3.406995 1.220568 23 O 4.677791 4.982325 5.653697 1.408963 1.408962 21 22 23 21 O 0.000000 22 O 4.439143 0.000000 23 O 2.234839 2.234834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846068 -0.698547 1.436090 2 6 0 1.303404 -1.357267 0.297008 3 6 0 1.303533 1.357246 0.296863 4 6 0 0.846132 0.698702 1.436009 5 1 0 0.348965 -1.254245 2.245707 6 1 0 0.349059 1.254533 2.245551 7 6 0 -0.277337 -0.704262 -1.026168 8 1 0 0.142228 -1.348988 -1.802560 9 6 0 -0.277294 0.704224 -1.026185 10 1 0 0.142244 1.348924 -1.802613 11 1 0 1.153512 2.444269 0.191558 12 1 0 1.153272 -2.444288 0.191863 13 6 0 2.401769 0.761377 -0.515844 14 1 0 2.352605 1.144229 -1.569817 15 1 0 3.376367 1.129413 -0.088233 16 6 0 2.401672 -0.761586 -0.515788 17 1 0 2.352401 -1.144494 -1.569739 18 1 0 3.376252 -1.129724 -0.088229 19 6 0 -1.467014 -1.139599 -0.243257 20 6 0 -1.466946 1.139633 -0.243274 21 8 0 -1.949536 -2.219539 0.057893 22 8 0 -1.949398 2.219603 0.057872 23 8 0 -2.154920 0.000042 0.218459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8581007 0.6509549 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 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 4.206892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826730 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206888 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 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 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 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 3.678882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678887 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken atomic charges: 1 1 C -0.150357 2 C -0.083427 3 C -0.083422 4 C -0.150352 5 H 0.152715 6 H 0.152715 7 C -0.206892 8 H 0.173270 9 C -0.206888 10 H 0.173269 11 H 0.138723 12 H 0.138724 13 C -0.140039 14 H 0.090103 15 H 0.099379 16 C -0.140036 17 H 0.090100 18 H 0.099379 19 C 0.321118 20 C 0.321113 21 O -0.265264 22 O -0.265265 23 O -0.258665 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002357 2 C 0.055296 3 C 0.055301 4 C 0.002363 7 C -0.033623 9 C -0.033619 13 C 0.049444 16 C 0.049443 19 C 0.321118 20 C 0.321113 21 O -0.265264 22 O -0.265265 23 O -0.258665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0001 Z= -1.9278 Tot= 6.1662 N-N= 4.686225100498D+02 E-N=-8.394483728189D+02 KE=-4.711707911444D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C10H10O3|SMW110|31-Oct-2012|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||Endo OptFreq AM1||0,1|C, -1.0374854162,0.1548437304,-0.136109451|C,0.2608427298,-0.0855235994,0 .3078991631|C,-0.5963736774,2.4869286536,0.180430866|C,-1.4787165626,1 .4789717126,-0.201724746|H,-1.6405785198,-0.6543425184,-0.5752988113|H ,-2.4328057639,1.7231470883,-0.6931322392|C,1.2759311096,0.8595885314, -1.3511098507|H,2.224994912,0.5163646653,-0.931625805|C,0.8310896931,2 .1943435648,-1.4172712026|H,1.3729319833,3.073050397,-1.0584226067|H,- 0.8430181873,3.5416397329,-0.0244259452|H,0.7006966288,-1.0910959236,0 .2051256931|C,0.3862140641,2.2398520881,1.2736590323|H,1.2640109702,2. 9310953296,1.1663859752|H,-0.1148121246,2.509435967,2.2454824709|C,0.8 6717406,0.7965979901,1.3451497975|H,1.9868066947,0.7621582475,1.273763 7399|H,0.5987109355,0.368563581,2.3515550764|C,0.6453504993,0.13363039 13,-2.4882786701|C,-0.074508386,2.2935467634,-2.5953427074|O,0.6904630 915,-1.0117373894,-2.9076666976|O,-0.7115802395,3.1950170737,-3.116185 7441|O,-0.1672716546,1.0295510726,-3.2108772873||Version=EM64W-G09RevC .01|State=1-A|HF=-0.0515048|RMSD=4.843e-009|RMSF=3.404e-006|Dipole=0.7 687334,0.3688257,2.2711999|PG=C01 [X(C10H10O3)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:20:18 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\smw110\Desktop\Week_2\3iii_endo_ts_AM1_2.chk ---------------- Endo OptFreq AM1 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0374854162,0.1548437304,-0.136109451 C,0,0.2608427298,-0.0855235994,0.3078991631 C,0,-0.5963736774,2.4869286536,0.180430866 C,0,-1.4787165626,1.4789717126,-0.201724746 H,0,-1.6405785198,-0.6543425184,-0.5752988113 H,0,-2.4328057639,1.7231470883,-0.6931322392 C,0,1.2759311096,0.8595885314,-1.3511098507 H,0,2.224994912,0.5163646653,-0.931625805 C,0,0.8310896931,2.1943435648,-1.4172712026 H,0,1.3729319833,3.073050397,-1.0584226067 H,0,-0.8430181873,3.5416397329,-0.0244259452 H,0,0.7006966288,-1.0910959236,0.2051256931 C,0,0.3862140641,2.2398520881,1.2736590323 H,0,1.2640109702,2.9310953296,1.1663859752 H,0,-0.1148121246,2.509435967,2.2454824709 C,0,0.86717406,0.7965979901,1.3451497975 H,0,1.9868066947,0.7621582475,1.2737637399 H,0,0.5987109355,0.368563581,2.3515550764 C,0,0.6453504993,0.1336303913,-2.4882786701 C,0,-0.074508386,2.2935467634,-2.5953427074 O,0,0.6904630915,-1.0117373894,-2.9076666976 O,0,-0.7115802395,3.1950170737,-3.1161857441 O,0,-0.1672716546,1.0295510726,-3.2108772873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2162 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7319 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3282 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7513 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.971 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9219 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0396 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8343 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2584 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7495 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9729 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9217 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0392 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8366 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2566 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2164 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3279 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.732 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6197 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5758 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.0211 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.149 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5098 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.999 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5782 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6187 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.0231 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1502 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9982 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.5078 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0818 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4562 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5597 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.439 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.9453 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0782 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5601 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0816 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4571 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9444 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0788 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.438 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 134.7618 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 109.0176 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2184 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 134.7615 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.0182 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.2181 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9642 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8818 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2284 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6762 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.4038 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0571 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.0382 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3249 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3267 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0013 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7918 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5232 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.0318 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.1395 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1756 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 67.6205 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2704 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4146 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -174.9696 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2094 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9638 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5172 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4401 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3143 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8333 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8736 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1192 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.3998 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.8826 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.4021 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2281 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0566 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0383 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5292 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.7844 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0265 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.183 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1306 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.6273 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4085 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2779 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9642 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.9689 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5114 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2135 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3202 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8399 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4352 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1137 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.406 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8691 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0032 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5474 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -106.7203 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5398 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0044 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 151.7366 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 106.7239 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -151.7319 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -68.9005 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 111.6808 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 25.443 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -153.9757 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 179.0952 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -0.3235 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) 68.8963 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -111.6845 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) -179.0963 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 0.3229 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) -25.4468 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 153.9724 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0026 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.8265 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8119 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8322 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0032 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3585 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.8048 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.3661 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0045 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 0.5258 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.0142 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -0.5256 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.0148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037485 0.154844 -0.136109 2 6 0 0.260843 -0.085524 0.307899 3 6 0 -0.596374 2.486929 0.180431 4 6 0 -1.478717 1.478972 -0.201725 5 1 0 -1.640579 -0.654343 -0.575299 6 1 0 -2.432806 1.723147 -0.693132 7 6 0 1.275931 0.859589 -1.351110 8 1 0 2.224995 0.516365 -0.931626 9 6 0 0.831090 2.194344 -1.417271 10 1 0 1.372932 3.073050 -1.058423 11 1 0 -0.843018 3.541640 -0.024426 12 1 0 0.700697 -1.091096 0.205126 13 6 0 0.386214 2.239852 1.273659 14 1 0 1.264011 2.931095 1.166386 15 1 0 -0.114812 2.509436 2.245482 16 6 0 0.867174 0.796598 1.345150 17 1 0 1.986807 0.762158 1.273764 18 1 0 0.598711 0.368564 2.351555 19 6 0 0.645350 0.133630 -2.488279 20 6 0 -0.074508 2.293547 -2.595343 21 8 0 0.690463 -1.011737 -2.907667 22 8 0 -0.711580 3.195017 -3.116186 23 8 0 -0.167272 1.029551 -3.210877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394451 2.714513 0.000000 4 C 1.397249 2.394458 1.393036 0.000000 5 H 1.100632 2.172325 3.395449 2.171816 0.000000 6 H 2.171812 3.395452 2.172316 1.100631 2.508778 7 C 2.706434 2.162395 2.915369 3.048410 3.376374 8 H 3.377473 2.399289 3.616616 3.895747 4.054649 9 C 3.048362 2.915337 2.162385 2.706384 3.864334 10 H 3.895729 3.616651 2.399263 3.377413 4.817480 11 H 3.394212 3.805951 1.102368 2.165675 4.306487 12 H 2.165660 1.102365 3.805951 3.394203 2.506269 13 C 2.891648 2.521068 1.490528 2.496730 3.987843 14 H 3.834182 3.292922 2.151842 3.391599 4.932086 15 H 3.473818 3.260239 2.120577 2.985116 4.504916 16 C 2.496739 1.490525 2.521063 2.891653 3.475942 17 H 3.391595 2.151839 3.292876 3.834154 4.310850 18 H 2.985178 2.120585 3.260288 3.473895 3.824556 19 C 2.892246 2.830987 3.768541 3.398519 3.083158 20 C 3.398412 3.768455 2.831017 2.892186 3.901692 21 O 3.468176 3.373768 4.840760 4.269789 3.316840 22 O 4.269628 4.840652 3.373773 3.468053 4.704967 23 O 3.313093 3.715974 3.716053 3.313135 3.457225 6 7 8 9 10 6 H 0.000000 7 C 3.864375 0.000000 8 H 4.817500 1.092928 0.000000 9 C 3.376302 1.408486 2.234824 0.000000 10 H 4.054543 2.234835 2.697912 1.092928 0.000000 11 H 2.506294 3.666529 4.403181 2.560832 2.489811 12 H 4.306468 2.560846 2.489903 3.666509 4.403245 13 C 3.475935 3.096149 3.348851 2.727836 2.665790 14 H 4.310847 3.260225 3.340070 2.721306 2.231992 15 H 3.824500 4.194239 4.420526 3.796021 3.666992 16 C 3.987851 2.727795 2.665692 3.096121 3.348908 17 H 4.932054 2.721176 2.231791 3.260139 3.340084 18 H 4.505010 3.795979 3.666868 4.194225 4.420590 19 C 3.901815 1.489228 2.250540 2.329827 3.348739 20 C 3.083071 2.329815 3.348738 1.489229 2.250518 21 O 4.705164 2.503498 2.931658 3.538363 4.535522 22 O 3.316656 3.538350 4.535521 2.503495 2.931630 23 O 3.457276 2.360181 3.343843 2.360188 3.343827 11 12 13 14 15 11 H 0.000000 12 H 4.888557 0.000000 13 C 2.211490 3.512247 0.000000 14 H 2.496071 4.173652 1.122431 0.000000 15 H 2.597732 4.218049 1.126119 1.800944 0.000000 16 C 3.512229 2.211506 1.522963 2.178420 2.169956 17 H 4.173574 2.496120 2.178411 2.288723 2.900693 18 H 4.218090 2.597723 2.169962 2.900658 2.259137 19 C 4.460980 2.959298 4.319201 4.643826 5.350775 20 C 2.959384 4.460871 3.896707 4.043353 4.845804 21 O 5.603382 3.113821 5.305552 5.698490 6.293018 22 O 3.113905 5.603249 4.624741 4.723668 5.438165 23 O 4.113477 4.113343 4.677846 4.982457 5.653731 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126116 1.800933 0.000000 19 C 3.896653 4.043206 4.845757 0.000000 20 C 4.319155 4.643722 5.350755 2.279232 0.000000 21 O 4.624689 4.723513 5.438112 1.220569 3.406997 22 O 5.305506 5.698399 6.293003 3.406995 1.220568 23 O 4.677791 4.982325 5.653697 1.408963 1.408962 21 22 23 21 O 0.000000 22 O 4.439143 0.000000 23 O 2.234839 2.234834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846068 -0.698547 1.436090 2 6 0 1.303404 -1.357267 0.297008 3 6 0 1.303533 1.357246 0.296863 4 6 0 0.846132 0.698702 1.436009 5 1 0 0.348965 -1.254245 2.245707 6 1 0 0.349059 1.254533 2.245551 7 6 0 -0.277337 -0.704262 -1.026168 8 1 0 0.142228 -1.348988 -1.802560 9 6 0 -0.277294 0.704224 -1.026185 10 1 0 0.142244 1.348924 -1.802613 11 1 0 1.153512 2.444269 0.191558 12 1 0 1.153272 -2.444288 0.191863 13 6 0 2.401769 0.761377 -0.515844 14 1 0 2.352605 1.144229 -1.569817 15 1 0 3.376367 1.129413 -0.088233 16 6 0 2.401672 -0.761586 -0.515788 17 1 0 2.352401 -1.144494 -1.569739 18 1 0 3.376252 -1.129724 -0.088229 19 6 0 -1.467014 -1.139599 -0.243257 20 6 0 -1.466946 1.139633 -0.243274 21 8 0 -1.949536 -2.219539 0.057893 22 8 0 -1.949398 2.219603 0.057872 23 8 0 -2.154920 0.000042 0.218459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8581007 0.6509549 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 468.6225100498 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\smw110\Desktop\Week_2\3iii_endo_ts_AM1_2.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) = -0.515048013482E-01 A.U. after 2 cycles Convg = 0.8270D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 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 4.206892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826730 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206888 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 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 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 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 3.678882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678887 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken atomic charges: 1 1 C -0.150357 2 C -0.083427 3 C -0.083422 4 C -0.150352 5 H 0.152715 6 H 0.152715 7 C -0.206892 8 H 0.173270 9 C -0.206888 10 H 0.173269 11 H 0.138723 12 H 0.138724 13 C -0.140039 14 H 0.090103 15 H 0.099379 16 C -0.140036 17 H 0.090100 18 H 0.099379 19 C 0.321118 20 C 0.321113 21 O -0.265264 22 O -0.265265 23 O -0.258665 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002357 2 C 0.055296 3 C 0.055301 4 C 0.002363 7 C -0.033623 9 C -0.033619 13 C 0.049444 16 C 0.049443 19 C 0.321118 20 C 0.321113 21 O -0.265264 22 O -0.265265 23 O -0.258665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188993 2 C -0.066535 3 C -0.066531 4 C -0.188998 5 H 0.147449 6 H 0.147450 7 C -0.150702 8 H 0.116801 9 C -0.150666 10 H 0.116795 11 H 0.098174 12 H 0.098175 13 C -0.041898 14 H 0.036085 15 H 0.050501 16 C -0.041894 17 H 0.036081 18 H 0.050501 19 C 1.115008 20 C 1.114980 21 O -0.711025 22 O -0.711014 23 O -0.809744 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041544 2 C 0.031640 3 C 0.031643 4 C -0.041548 5 H 0.000000 6 H 0.000000 7 C -0.033902 8 H 0.000000 9 C -0.033871 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044687 14 H 0.000000 15 H 0.000000 16 C 0.044688 17 H 0.000000 18 H 0.000000 19 C 1.115008 20 C 1.114980 21 O -0.711025 22 O -0.711014 23 O -0.809744 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0001 Z= -1.9278 Tot= 6.1662 N-N= 4.686225100498D+02 E-N=-8.394483728146D+02 KE=-4.711707911435D+01 Exact polarizability: 98.587 0.002 121.594 0.848 0.000 82.627 Approx polarizability: 66.324 0.003 116.029 0.814 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3621 -1.9008 -1.5432 -0.5290 -0.0104 0.4252 Low frequencies --- 1.1698 62.4152 111.7336 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3621 62.4152 111.7336 Red. masses -- 6.7020 4.3326 6.8012 Frc consts -- 2.5675 0.0099 0.0500 IR Inten -- 71.5761 1.5334 3.4377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6003 166.3813 188.0586 Red. masses -- 7.1837 15.5209 2.2255 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2324 0.9931 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 16 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7770 241.4465 340.3385 Red. masses -- 4.0736 3.2211 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6962 0.6170 0.4193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 5 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 6 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 7 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 8 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 12 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 16 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 22 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 23 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2939 447.5340 492.3693 Red. masses -- 10.8466 7.7056 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4975 0.2208 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 8 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 9 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 11 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 12 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 13 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 16 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 17 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 18 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 22 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6576 583.2017 600.5831 Red. masses -- 6.4142 5.5391 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8648 0.8279 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 8 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 9 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 14 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 17 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 22 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8549 698.3385 732.3206 Red. masses -- 7.2713 12.1319 5.9007 Frc consts -- 1.9685 3.4859 1.8645 IR Inten -- 6.6286 1.3972 5.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 8 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 9 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 10 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 11 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 12 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 13 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 16 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 17 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 18 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 19 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 21 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 22 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 23 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3522 800.3311 801.8175 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2950 0.9318 62.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 8 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 11 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 12 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 13 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6762 895.8342 974.0060 Red. masses -- 1.5251 1.1396 1.5958 Frc consts -- 0.6953 0.5388 0.8920 IR Inten -- 1.6594 15.7501 0.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 6 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 8 1 -0.01 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 0.02 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 12 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 13 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 17 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 18 1 0.15 -0.02 -0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7613 982.9046 995.1546 Red. masses -- 1.3121 1.4263 1.8997 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7856 6.1682 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 12 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 13 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 16 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 17 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 18 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 19 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7435 1060.4060 1071.3796 Red. masses -- 2.1778 1.6521 1.9841 Frc consts -- 1.4383 1.0945 1.3418 IR Inten -- 1.7683 2.3241 7.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 0.04 0.01 0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 -0.04 0.01 -0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.18 0.03 -0.02 0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 -0.03 -0.02 -0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 -0.06 0.03 0.09 8 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 -0.56 -0.30 0.08 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 0.06 0.03 -0.09 10 1 0.05 0.20 0.11 0.06 0.19 0.22 0.56 -0.30 -0.08 11 1 -0.25 0.09 0.45 0.21 0.01 0.08 0.04 0.03 0.04 12 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 -0.04 0.03 -0.04 13 6 0.10 0.14 -0.07 0.01 0.01 0.12 0.03 0.00 0.04 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 -0.11 -0.04 0.02 15 1 0.08 0.17 -0.08 0.11 0.08 -0.20 0.09 0.00 -0.15 16 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 -0.03 0.00 -0.04 17 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 0.11 -0.04 -0.02 18 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 -0.09 0.00 0.15 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.03 0.03 -0.05 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.03 0.03 0.05 21 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 23 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0627 1099.5466 1099.7039 Red. masses -- 1.5986 2.3328 1.7799 Frc consts -- 1.1274 1.6617 1.2682 IR Inten -- 5.1849 7.7836 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 0.00 0.01 -0.01 -0.14 -0.34 0.19 7 6 -0.11 0.03 0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 8 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 9 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 10 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 11 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 12 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 13 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 14 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 15 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 16 6 0.03 -0.03 -0.02 -0.01 0.02 0.01 -0.10 -0.01 0.02 17 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 18 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 22 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 23 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4683 1170.7397 1182.0188 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6777 1.5626 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 17 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5415 1204.1076 1208.9232 Red. masses -- 1.4138 1.1499 3.0644 Frc consts -- 1.2026 0.9823 2.6388 IR Inten -- 1.1208 33.2270 233.8803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.14 0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.14 -0.08 7 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 8 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.33 0.33 -0.16 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 -0.33 0.33 0.16 11 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.19 0.00 0.31 12 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.19 0.00 -0.31 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 15 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 16 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 17 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 18 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4286 1306.5478 1335.6799 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6936 10.9626 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 11 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4395 1391.4884 1403.8644 Red. masses -- 1.1131 8.0483 1.4322 Frc consts -- 1.2697 9.1815 1.6630 IR Inten -- 2.6344 207.6007 10.5680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 12 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 13 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 14 1 -0.44 -0.24 -0.08 -0.16 -0.06 -0.02 0.48 0.12 0.03 15 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 16 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2498 1441.4132 1480.0560 Red. masses -- 2.1045 2.3167 5.6594 Frc consts -- 2.4590 2.8360 7.3042 IR Inten -- 1.5145 3.1190 98.2152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 8 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 11 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 12 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 13 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 14 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 15 1 0.05 -0.34 0.24 -0.17 0.30 0.19 0.13 -0.16 -0.09 16 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 17 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 18 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9599 1672.5079 1695.4196 Red. masses -- 4.5389 9.5413 8.4346 Frc consts -- 6.3832 15.7251 14.2846 IR Inten -- 2.8047 13.5561 18.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 8 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3500 2175.7797 2985.5440 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7042 IR Inten -- 616.7940 199.7832 0.5078 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 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 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0628 3078.3709 3079.2615 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8770 IR Inten -- 11.2890 6.3390 2.0286 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 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.54 15 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 16 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 17 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 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 -- 3164.4584 3165.4259 3179.5135 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6868 10.5020 46.0216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 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 -0.09 0.66 -0.07 0.02 -0.16 0.02 12 1 0.09 0.67 0.07 -0.10 -0.67 -0.07 -0.02 -0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 -0.01 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 -- 3189.8834 3220.1850 3226.9953 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8732 52.8157 86.2499 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 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 -0.28 0.42 0.50 -0.27 0.42 0.50 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 0.28 0.42 -0.50 -0.27 -0.42 0.50 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.03 -0.18 -0.02 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 0.00 0.00 -0.01 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 0.00 0.00 -0.01 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 -- 1434.838712103.181072772.45215 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.4 (Joules/Mol) 116.08876 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.76 163.45 239.39 270.57 (Kelvin) 319.09 347.39 489.67 564.42 643.90 708.41 790.83 839.10 864.10 975.28 1004.75 1053.64 1112.68 1151.50 1153.64 1265.66 1288.90 1401.38 1411.10 1414.18 1431.80 1523.29 1525.69 1541.47 1574.11 1582.00 1582.23 1676.85 1684.43 1700.66 1728.75 1732.44 1739.37 1784.70 1879.83 1921.74 2001.97 2002.04 2019.85 2026.15 2073.87 2129.47 2222.85 2406.36 2439.33 3020.49 3130.46 4295.53 4327.93 4429.08 4430.36 4552.94 4554.34 4574.61 4589.53 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340047D-68 -68.468461 -157.654457 Total V=0 0.421784D+17 16.625090 38.280684 Vib (Bot) 0.351646D-82 -82.453895 -189.857109 Vib (Bot) 1 0.330759D+01 0.519511 1.196219 Vib (Bot) 2 0.183236D+01 0.263010 0.605602 Vib (Bot) 3 0.180152D+01 0.255638 0.588628 Vib (Bot) 4 0.121265D+01 0.083734 0.192805 Vib (Bot) 5 0.106499D+01 0.027347 0.062968 Vib (Bot) 6 0.891238D+00 -0.050007 -0.115144 Vib (Bot) 7 0.811572D+00 -0.090673 -0.208782 Vib (Bot) 8 0.545473D+00 -0.263227 -0.606103 Vib (Bot) 9 0.456892D+00 -0.340187 -0.783309 Vib (Bot) 10 0.383949D+00 -0.415727 -0.957247 Vib (Bot) 11 0.336054D+00 -0.473591 -1.090482 Vib (Bot) 12 0.285603D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392411 Vib (V=0) 0.436170D+03 2.639656 6.078032 Vib (V=0) 1 0.384517D+01 0.584915 1.346817 Vib (V=0) 2 0.239935D+01 0.380093 0.875197 Vib (V=0) 3 0.236961D+01 0.374678 0.862727 Vib (V=0) 4 0.181168D+01 0.258082 0.594256 Vib (V=0) 5 0.167652D+01 0.224410 0.516723 Vib (V=0) 6 0.152191D+01 0.182390 0.419967 Vib (V=0) 7 0.145323D+01 0.162335 0.373789 Vib (V=0) 8 0.123996D+01 0.093408 0.215079 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113041D+01 0.053236 0.122580 Vib (V=0) 11 0.110244D+01 0.042354 0.097525 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005547 0.000003325 -0.000000347 2 6 -0.000004468 -0.000006728 0.000001982 3 6 0.000001840 0.000012550 0.000005584 4 6 -0.000008391 -0.000013491 -0.000004544 5 1 0.000000814 0.000000764 -0.000000610 6 1 -0.000000303 0.000000086 -0.000000535 7 6 0.000000300 0.000001719 -0.000000110 8 1 0.000000939 -0.000000033 -0.000000750 9 6 0.000003707 -0.000000163 -0.000005887 10 1 0.000002242 -0.000000726 0.000002529 11 1 0.000000285 -0.000000734 -0.000000651 12 1 0.000003362 0.000000475 0.000000553 13 6 0.000002030 0.000001648 0.000001682 14 1 0.000000244 -0.000001453 0.000001116 15 1 0.000000525 0.000000036 -0.000001096 16 6 0.000008862 0.000000499 0.000002615 17 1 -0.000001237 0.000000561 0.000001638 18 1 -0.000001667 0.000000038 -0.000000361 19 6 -0.000001366 -0.000000082 -0.000001618 20 6 -0.000003683 -0.000000493 -0.000002287 21 8 0.000000379 0.000002683 0.000000633 22 8 0.000000779 0.000000655 -0.000000790 23 8 0.000000352 -0.000001138 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013491 RMS 0.000003404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013756 RMS 0.000001608 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31500 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39523 0.40345 Eigenvalues --- 0.40586 0.44244 0.49746 0.53872 0.60801 Eigenvalues --- 0.67286 1.17462 1.18355 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D58 1 -0.57041 -0.57040 0.14523 0.13515 -0.13514 R2 R1 R7 D33 D3 1 -0.12683 0.12594 0.12594 -0.11275 0.11274 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R7 2.63246 0.00001 0.00000 0.00003 0.00003 2.63249 R8 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R14 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R15 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68863 0.00000 0.00000 -0.00002 -0.00002 1.68861 A5 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A6 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A7 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A8 1.65517 0.00000 0.00000 0.00003 0.00003 1.65520 A9 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A10 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A11 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A12 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A13 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A14 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A15 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54671 0.00000 0.00000 0.00001 0.00001 1.54671 A20 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A21 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A22 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A23 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A24 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A25 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A26 1.54669 0.00000 0.00000 0.00002 0.00002 1.54671 A27 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A28 2.20174 0.00000 0.00000 -0.00003 -0.00003 2.20170 A29 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A30 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A31 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A32 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A36 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A37 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A38 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A39 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A40 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A42 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A43 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95359 0.00000 0.00000 0.00002 0.00002 -2.95357 D3 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D4 1.82219 0.00000 0.00000 -0.00003 -0.00003 1.82216 D5 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D6 -2.72338 0.00000 0.00000 0.00000 0.00000 -2.72339 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D9 -2.97276 0.00000 0.00000 0.00003 0.00003 -2.97273 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.05069 0.00000 0.00000 0.00005 0.00005 -3.05064 D12 1.00397 0.00000 0.00000 0.00005 0.00005 1.00402 D13 -0.94303 0.00000 0.00000 0.00005 0.00005 -0.94299 D14 -0.92746 0.00000 0.00000 0.00007 0.00007 -0.92739 D15 3.12720 0.00000 0.00000 0.00007 0.00007 3.12728 D16 1.18020 0.00000 0.00000 0.00007 0.00007 1.18027 D17 1.12173 0.00000 0.00000 0.00005 0.00005 1.12178 D18 -1.10679 0.00000 0.00000 0.00006 0.00006 -1.10674 D19 -3.05380 0.00000 0.00000 0.00005 0.00005 -3.05374 D20 -0.56216 0.00000 0.00000 -0.00004 -0.00004 -0.56220 D21 -2.72208 0.00000 0.00000 -0.00006 -0.00006 -2.72214 D22 1.54492 0.00000 0.00000 -0.00007 -0.00007 1.54484 D23 1.19450 0.00000 0.00000 -0.00005 -0.00005 1.19446 D24 -0.96542 0.00000 0.00000 -0.00007 -0.00007 -0.96548 D25 -2.98160 0.00000 0.00000 -0.00008 -0.00008 -2.98168 D26 2.96485 0.00000 0.00000 -0.00006 -0.00006 2.96480 D27 0.80493 0.00000 0.00000 -0.00007 -0.00007 0.80486 D28 -1.21126 0.00000 0.00000 -0.00009 -0.00009 -1.21134 D29 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D30 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D31 2.95359 0.00000 0.00000 -0.00001 -0.00001 2.95357 D32 -0.01844 0.00000 0.00000 -0.00001 -0.00001 -0.01845 D33 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D34 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D35 -1.00407 0.00000 0.00000 0.00005 0.00005 -1.00402 D36 3.05056 0.00000 0.00000 0.00008 0.00008 3.05064 D37 0.94294 0.00000 0.00000 0.00005 0.00005 0.94299 D38 -3.12733 0.00000 0.00000 0.00006 0.00006 -3.12728 D39 0.92730 0.00000 0.00000 0.00008 0.00008 0.92739 D40 -1.18032 0.00000 0.00000 0.00005 0.00005 -1.18027 D41 1.10669 0.00000 0.00000 0.00005 0.00005 1.10674 D42 -1.12186 0.00000 0.00000 0.00008 0.00008 -1.12178 D43 3.05370 0.00000 0.00000 0.00004 0.00004 3.05374 D44 2.72217 0.00000 0.00000 -0.00003 -0.00003 2.72214 D45 -1.54482 0.00000 0.00000 -0.00003 -0.00003 -1.54484 D46 0.56223 0.00000 0.00000 -0.00003 -0.00003 0.56220 D47 0.96552 0.00000 0.00000 -0.00004 -0.00004 0.96548 D48 2.98172 0.00000 0.00000 -0.00004 -0.00004 2.98168 D49 -1.19442 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D50 -0.80484 0.00000 0.00000 -0.00002 -0.00002 -0.80486 D51 1.21136 0.00000 0.00000 -0.00002 -0.00002 1.21134 D52 -2.96478 0.00000 0.00000 -0.00002 -0.00002 -2.96480 D53 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D54 1.77234 0.00000 0.00000 -0.00006 -0.00006 1.77228 D55 -1.86262 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D56 -1.77220 0.00000 0.00000 -0.00008 -0.00008 -1.77228 D57 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D58 2.64830 0.00000 0.00000 -0.00005 -0.00005 2.64825 D59 1.86268 0.00000 0.00000 -0.00003 -0.00003 1.86265 D60 -2.64822 0.00000 0.00000 -0.00003 -0.00003 -2.64825 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D63 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D64 0.44406 0.00000 0.00000 0.00002 0.00002 0.44409 D65 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D66 3.12580 0.00000 0.00000 -0.00003 -0.00003 3.12578 D67 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D68 1.20247 0.00000 0.00000 0.00007 0.00007 1.20254 D69 -1.94926 0.00000 0.00000 0.00005 0.00005 -1.94921 D70 -3.12582 0.00000 0.00000 0.00004 0.00004 -3.12578 D71 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D72 -0.44413 0.00000 0.00000 0.00004 0.00004 -0.44409 D73 2.68733 0.00000 0.00000 0.00002 0.00002 2.68735 D74 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D75 2.16118 0.00000 0.00000 0.00007 0.00007 2.16125 D76 -2.09111 0.00000 0.00000 0.00008 0.00008 -2.09103 D77 -2.16128 0.00000 0.00000 0.00003 0.00003 -2.16125 D78 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D79 2.03084 0.00000 0.00000 0.00007 0.00007 2.03091 D80 2.09099 0.00000 0.00000 0.00004 0.00004 2.09103 D81 -2.03097 0.00000 0.00000 0.00007 0.00007 -2.03091 D82 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D83 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D84 -3.12439 0.00000 0.00000 0.00004 0.00004 -3.12435 D85 -0.00917 0.00000 0.00000 -0.00003 -0.00003 -0.00921 D86 3.12440 0.00000 0.00000 -0.00005 -0.00005 3.12435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.138735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7319 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3282 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7513 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.971 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9219 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0396 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8343 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2584 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7495 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9729 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9217 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0392 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8366 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2566 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3279 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.732 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6197 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5758 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0211 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.149 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5098 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.999 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5782 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6187 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0231 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1502 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9982 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5078 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0818 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4562 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5597 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9453 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0782 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0816 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4571 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9444 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0788 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.438 -DE/DX = 0.0 ! ! A43 A(7,19,21) 134.7618 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0176 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2184 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.7615 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0182 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2181 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9642 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8818 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2284 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6762 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4038 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0571 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.0382 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3249 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3267 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7918 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5232 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0318 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1395 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1756 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6205 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2704 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4146 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9696 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2094 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9638 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5172 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4401 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3143 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8333 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8736 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1192 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.3998 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8826 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4021 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2281 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0566 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0383 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5292 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7844 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0265 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.183 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1306 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6273 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4085 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2779 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9642 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9689 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5114 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2135 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3202 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8399 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4352 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1137 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.406 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8691 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0032 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5474 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7203 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5398 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0044 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7366 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7239 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7319 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -68.9005 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6808 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 25.443 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9757 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.0952 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3235 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) 68.8963 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6845 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -179.0963 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3229 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) -25.4468 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9724 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0026 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8265 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8119 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8322 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0032 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3585 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8048 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3661 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0045 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.5258 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.0142 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5256 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.0148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C10H10O3|SMW110|31-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Endo OptFreq A M1||0,1|C,-1.0374854162,0.1548437304,-0.136109451|C,0.2608427298,-0.08 55235994,0.3078991631|C,-0.5963736774,2.4869286536,0.180430866|C,-1.47 87165626,1.4789717126,-0.201724746|H,-1.6405785198,-0.6543425184,-0.57 52988113|H,-2.4328057639,1.7231470883,-0.6931322392|C,1.2759311096,0.8 595885314,-1.3511098507|H,2.224994912,0.5163646653,-0.931625805|C,0.83 10896931,2.1943435648,-1.4172712026|H,1.3729319833,3.073050397,-1.0584 226067|H,-0.8430181873,3.5416397329,-0.0244259452|H,0.7006966288,-1.09 10959236,0.2051256931|C,0.3862140641,2.2398520881,1.2736590323|H,1.264 0109702,2.9310953296,1.1663859752|H,-0.1148121246,2.509435967,2.245482 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:20:21 2012.