Entering Link 1 = C:\G09W\l1.exe PID= 1500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 19-Feb-2010 ****************************************** %chk=E:\Module 3\diels alder\maleic_TS_endo2.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38679 0.8064 -0.23585 H 1.97374 1.33163 -1.00636 C 1.38992 -0.59108 -0.23584 H 1.97921 -1.1137 -1.00635 C 0.52009 -1.30863 0.56298 H 0.41092 -2.39279 0.42077 C 0.51366 1.52002 0.56289 H 0.40153 2.60355 0.41658 C -1.44012 -0.86024 -0.0255 H -2.41136 -1.26904 0.16017 C -1.40483 0.66004 -0.08506 H -2.39535 0.77802 0.30205 C -1.79023 -1.37577 -1.41392 C -1.83304 1.08492 -1.48258 O -1.94385 2.26984 -1.89155 O -1.81545 -2.58285 -1.76874 O -2.09963 -0.1741 -2.29522 C 0.1072 -0.79648 1.95539 H 0.82165 -1.23729 2.61883 H -0.86784 -1.17727 2.17716 C 0.10403 1.00741 1.9561 H 0.81526 1.43788 2.6297 H -0.86951 1.39744 2.16822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.0952 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.54 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.4442 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(7,21) 1.54 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.7003 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5219 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.5219 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.5144 calculate D2E/DX2 analytically ! ! R18 R(9,20) 2.2978 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.6956 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5222 calculate D2E/DX2 analytically ! ! R22 R(11,21) 2.562 calculate D2E/DX2 analytically ! ! R23 R(11,23) 2.4306 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.522 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.2584 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.522 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.8039 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R32 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3915 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6442 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1862 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.392 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1879 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6429 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0017 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 108.3857 calculate D2E/DX2 analytically ! ! A9 A(3,5,18) 121.2482 calculate D2E/DX2 analytically ! ! A10 A(6,5,18) 114.739 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 119.7758 calculate D2E/DX2 analytically ! ! A12 A(1,7,11) 100.3051 calculate D2E/DX2 analytically ! ! A13 A(1,7,21) 121.2712 calculate D2E/DX2 analytically ! ! A14 A(8,7,21) 114.9257 calculate D2E/DX2 analytically ! ! A15 A(5,9,10) 135.9498 calculate D2E/DX2 analytically ! ! A16 A(5,9,11) 101.7174 calculate D2E/DX2 analytically ! ! A17 A(5,9,13) 113.5147 calculate D2E/DX2 analytically ! ! A18 A(5,9,20) 57.8736 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 114.5939 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 128.0206 calculate D2E/DX2 analytically ! ! A21 A(6,9,13) 97.377 calculate D2E/DX2 analytically ! ! A22 A(6,9,18) 53.5602 calculate D2E/DX2 analytically ! ! A23 A(6,9,20) 63.2467 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 114.1732 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 79.634 calculate D2E/DX2 analytically ! ! A26 A(10,9,18) 115.5675 calculate D2E/DX2 analytically ! ! A27 A(10,9,20) 90.4022 calculate D2E/DX2 analytically ! ! A28 A(11,9,13) 107.9403 calculate D2E/DX2 analytically ! ! A29 A(11,9,18) 89.4974 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 99.7629 calculate D2E/DX2 analytically ! ! A31 A(13,9,18) 150.3316 calculate D2E/DX2 analytically ! ! A32 A(13,9,20) 152.2659 calculate D2E/DX2 analytically ! ! A33 A(7,11,9) 113.5276 calculate D2E/DX2 analytically ! ! A34 A(7,11,12) 131.1178 calculate D2E/DX2 analytically ! ! A35 A(7,11,14) 113.9924 calculate D2E/DX2 analytically ! ! A36 A(7,11,23) 54.2889 calculate D2E/DX2 analytically ! ! A37 A(8,11,9) 136.6544 calculate D2E/DX2 analytically ! ! A38 A(8,11,12) 118.2085 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 99.0817 calculate D2E/DX2 analytically ! ! A40 A(8,11,21) 50.2409 calculate D2E/DX2 analytically ! ! A41 A(8,11,23) 57.4587 calculate D2E/DX2 analytically ! ! A42 A(9,11,12) 94.2739 calculate D2E/DX2 analytically ! ! A43 A(9,11,14) 107.9539 calculate D2E/DX2 analytically ! ! A44 A(9,11,21) 96.7723 calculate D2E/DX2 analytically ! ! A45 A(9,11,23) 105.7774 calculate D2E/DX2 analytically ! ! A46 A(12,11,14) 92.3474 calculate D2E/DX2 analytically ! ! A47 A(12,11,21) 104.0053 calculate D2E/DX2 analytically ! ! A48 A(12,11,23) 80.505 calculate D2E/DX2 analytically ! ! A49 A(14,11,21) 149.2399 calculate D2E/DX2 analytically ! ! A50 A(14,11,23) 145.9378 calculate D2E/DX2 analytically ! ! A51 A(9,13,16) 125.929 calculate D2E/DX2 analytically ! ! A52 A(9,13,17) 107.9138 calculate D2E/DX2 analytically ! ! A53 A(16,13,17) 126.1569 calculate D2E/DX2 analytically ! ! A54 A(11,14,15) 125.8727 calculate D2E/DX2 analytically ! ! A55 A(11,14,17) 107.9735 calculate D2E/DX2 analytically ! ! A56 A(15,14,17) 126.1538 calculate D2E/DX2 analytically ! ! A57 A(13,17,14) 107.9592 calculate D2E/DX2 analytically ! ! A58 A(5,18,19) 104.1572 calculate D2E/DX2 analytically ! ! A59 A(5,18,20) 108.2616 calculate D2E/DX2 analytically ! ! A60 A(5,18,21) 109.475 calculate D2E/DX2 analytically ! ! A61 A(9,18,19) 152.7383 calculate D2E/DX2 analytically ! ! A62 A(9,18,21) 91.4088 calculate D2E/DX2 analytically ! ! A63 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A64 A(19,18,21) 114.3877 calculate D2E/DX2 analytically ! ! A65 A(20,18,21) 110.7442 calculate D2E/DX2 analytically ! ! A66 A(7,21,18) 109.3926 calculate D2E/DX2 analytically ! ! A67 A(7,21,22) 104.9993 calculate D2E/DX2 analytically ! ! A68 A(7,21,23) 107.4592 calculate D2E/DX2 analytically ! ! A69 A(11,21,18) 82.2493 calculate D2E/DX2 analytically ! ! A70 A(11,21,22) 161.3671 calculate D2E/DX2 analytically ! ! A71 A(18,21,22) 113.6648 calculate D2E/DX2 analytically ! ! A72 A(18,21,23) 111.4812 calculate D2E/DX2 analytically ! ! A73 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8654 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.859 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.731 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 114.6349 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,21) -155.5534 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.0033 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -55.0993 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,21) 34.7123 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.0816 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 62.1341 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,18) -34.6304 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.6585 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -107.6061 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,18) 155.6294 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 167.1793 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -48.145 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,13) 67.5333 calculate D2E/DX2 analytically ! ! D20 D(3,5,9,20) -142.4033 calculate D2E/DX2 analytically ! ! D21 D(3,5,18,19) -91.7407 calculate D2E/DX2 analytically ! ! D22 D(3,5,18,20) 151.8206 calculate D2E/DX2 analytically ! ! D23 D(3,5,18,21) 31.0032 calculate D2E/DX2 analytically ! ! D24 D(6,5,18,19) 65.7118 calculate D2E/DX2 analytically ! ! D25 D(6,5,18,20) -50.7269 calculate D2E/DX2 analytically ! ! D26 D(6,5,18,21) -171.5443 calculate D2E/DX2 analytically ! ! D27 D(1,7,11,9) 52.431 calculate D2E/DX2 analytically ! ! D28 D(1,7,11,12) 171.6363 calculate D2E/DX2 analytically ! ! D29 D(1,7,11,14) -71.7475 calculate D2E/DX2 analytically ! ! D30 D(1,7,11,23) 145.4256 calculate D2E/DX2 analytically ! ! D31 D(1,7,21,18) -31.1331 calculate D2E/DX2 analytically ! ! D32 D(1,7,21,22) 91.2008 calculate D2E/DX2 analytically ! ! D33 D(1,7,21,23) -152.3101 calculate D2E/DX2 analytically ! ! D34 D(8,7,21,18) 171.5077 calculate D2E/DX2 analytically ! ! D35 D(8,7,21,22) -66.1583 calculate D2E/DX2 analytically ! ! D36 D(8,7,21,23) 50.3308 calculate D2E/DX2 analytically ! ! D37 D(5,9,11,7) -3.5898 calculate D2E/DX2 analytically ! ! D38 D(5,9,11,8) -2.0035 calculate D2E/DX2 analytically ! ! D39 D(5,9,11,12) -142.334 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,14) 123.8019 calculate D2E/DX2 analytically ! ! D41 D(5,9,11,21) -37.6631 calculate D2E/DX2 analytically ! ! D42 D(5,9,11,23) -61.0062 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,7) -8.1731 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,8) -6.5867 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,12) -146.9172 calculate D2E/DX2 analytically ! ! D46 D(6,9,11,14) 119.2187 calculate D2E/DX2 analytically ! ! D47 D(6,9,11,21) -42.2463 calculate D2E/DX2 analytically ! ! D48 D(6,9,11,23) -65.5895 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,7) 150.2643 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,8) 151.8506 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) 11.5202 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,14) -82.344 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,21) 116.191 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) 92.8479 calculate D2E/DX2 analytically ! ! D55 D(13,9,11,7) -123.2894 calculate D2E/DX2 analytically ! ! D56 D(13,9,11,8) -121.703 calculate D2E/DX2 analytically ! ! D57 D(13,9,11,12) 97.9665 calculate D2E/DX2 analytically ! ! D58 D(13,9,11,14) 4.1024 calculate D2E/DX2 analytically ! ! D59 D(13,9,11,21) -157.3626 calculate D2E/DX2 analytically ! ! D60 D(13,9,11,23) 179.2942 calculate D2E/DX2 analytically ! ! D61 D(18,9,11,7) 32.2861 calculate D2E/DX2 analytically ! ! D62 D(18,9,11,8) 33.8724 calculate D2E/DX2 analytically ! ! D63 D(18,9,11,12) -106.458 calculate D2E/DX2 analytically ! ! D64 D(18,9,11,14) 159.6778 calculate D2E/DX2 analytically ! ! D65 D(18,9,11,21) -1.7872 calculate D2E/DX2 analytically ! ! D66 D(18,9,11,23) -25.1303 calculate D2E/DX2 analytically ! ! D67 D(20,9,11,7) 55.386 calculate D2E/DX2 analytically ! ! D68 D(20,9,11,8) 56.9723 calculate D2E/DX2 analytically ! ! D69 D(20,9,11,12) -83.3581 calculate D2E/DX2 analytically ! ! D70 D(20,9,11,14) -177.2223 calculate D2E/DX2 analytically ! ! D71 D(20,9,11,21) 21.3127 calculate D2E/DX2 analytically ! ! D72 D(20,9,11,23) -2.0304 calculate D2E/DX2 analytically ! ! D73 D(5,9,13,16) 62.6215 calculate D2E/DX2 analytically ! ! D74 D(5,9,13,17) -117.2191 calculate D2E/DX2 analytically ! ! D75 D(6,9,13,16) 40.5569 calculate D2E/DX2 analytically ! ! D76 D(6,9,13,17) -139.2837 calculate D2E/DX2 analytically ! ! D77 D(10,9,13,16) -73.2051 calculate D2E/DX2 analytically ! ! D78 D(10,9,13,17) 106.9543 calculate D2E/DX2 analytically ! ! D79 D(11,9,13,16) 174.5638 calculate D2E/DX2 analytically ! ! D80 D(11,9,13,17) -5.2768 calculate D2E/DX2 analytically ! ! D81 D(18,9,13,16) 51.2155 calculate D2E/DX2 analytically ! ! D82 D(18,9,13,17) -128.6251 calculate D2E/DX2 analytically ! ! D83 D(20,9,13,16) -2.6301 calculate D2E/DX2 analytically ! ! D84 D(20,9,13,17) 177.5293 calculate D2E/DX2 analytically ! ! D85 D(6,9,18,19) -18.6332 calculate D2E/DX2 analytically ! ! D86 D(6,9,18,21) 143.0689 calculate D2E/DX2 analytically ! ! D87 D(10,9,18,19) 84.0907 calculate D2E/DX2 analytically ! ! D88 D(10,9,18,21) -114.2072 calculate D2E/DX2 analytically ! ! D89 D(11,9,18,19) -159.1805 calculate D2E/DX2 analytically ! ! D90 D(11,9,18,21) 2.5217 calculate D2E/DX2 analytically ! ! D91 D(13,9,18,19) -31.8129 calculate D2E/DX2 analytically ! ! D92 D(13,9,18,21) 129.8892 calculate D2E/DX2 analytically ! ! D93 D(7,11,14,15) -54.1248 calculate D2E/DX2 analytically ! ! D94 D(7,11,14,17) 125.7624 calculate D2E/DX2 analytically ! ! D95 D(8,11,14,15) -35.5626 calculate D2E/DX2 analytically ! ! D96 D(8,11,14,17) 144.3247 calculate D2E/DX2 analytically ! ! D97 D(9,11,14,15) 178.7524 calculate D2E/DX2 analytically ! ! D98 D(9,11,14,17) -1.3604 calculate D2E/DX2 analytically ! ! D99 D(12,11,14,15) 83.4917 calculate D2E/DX2 analytically ! ! D100 D(12,11,14,17) -96.6211 calculate D2E/DX2 analytically ! ! D101 D(21,11,14,15) -39.36 calculate D2E/DX2 analytically ! ! D102 D(21,11,14,17) 140.5273 calculate D2E/DX2 analytically ! ! D103 D(23,11,14,15) 7.0326 calculate D2E/DX2 analytically ! ! D104 D(23,11,14,17) -173.0802 calculate D2E/DX2 analytically ! ! D105 D(8,11,21,18) -146.1182 calculate D2E/DX2 analytically ! ! D106 D(8,11,21,22) 3.6727 calculate D2E/DX2 analytically ! ! D107 D(9,11,21,18) 2.5144 calculate D2E/DX2 analytically ! ! D108 D(9,11,21,22) 152.3052 calculate D2E/DX2 analytically ! ! D109 D(12,11,21,18) 98.6549 calculate D2E/DX2 analytically ! ! D110 D(12,11,21,22) -111.5542 calculate D2E/DX2 analytically ! ! D111 D(14,11,21,18) -141.2381 calculate D2E/DX2 analytically ! ! D112 D(14,11,21,22) 8.5528 calculate D2E/DX2 analytically ! ! D113 D(9,13,17,14) 4.4355 calculate D2E/DX2 analytically ! ! D114 D(16,13,17,14) -175.4047 calculate D2E/DX2 analytically ! ! D115 D(11,14,17,13) -1.9007 calculate D2E/DX2 analytically ! ! D116 D(15,14,17,13) 177.9861 calculate D2E/DX2 analytically ! ! D117 D(5,18,21,7) 0.0685 calculate D2E/DX2 analytically ! ! D118 D(5,18,21,11) 52.97 calculate D2E/DX2 analytically ! ! D119 D(5,18,21,22) -116.9211 calculate D2E/DX2 analytically ! ! D120 D(5,18,21,23) 118.7763 calculate D2E/DX2 analytically ! ! D121 D(9,18,21,7) -54.4129 calculate D2E/DX2 analytically ! ! D122 D(9,18,21,11) -1.5114 calculate D2E/DX2 analytically ! ! D123 D(9,18,21,22) -171.4024 calculate D2E/DX2 analytically ! ! D124 D(9,18,21,23) 64.295 calculate D2E/DX2 analytically ! ! D125 D(19,18,21,7) 116.5022 calculate D2E/DX2 analytically ! ! D126 D(19,18,21,11) 169.4037 calculate D2E/DX2 analytically ! ! D127 D(19,18,21,22) -0.4874 calculate D2E/DX2 analytically ! ! D128 D(19,18,21,23) -124.79 calculate D2E/DX2 analytically ! ! D129 D(20,18,21,7) -119.2293 calculate D2E/DX2 analytically ! ! D130 D(20,18,21,11) -66.3278 calculate D2E/DX2 analytically ! ! D131 D(20,18,21,22) 123.7811 calculate D2E/DX2 analytically ! ! D132 D(20,18,21,23) -0.5215 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 1.386788 0.806402 -0.235852 2 1 0 1.973737 1.331633 -1.006356 3 6 0 1.389919 -0.591084 -0.235845 4 1 0 1.979209 -1.113697 -1.006346 5 6 0 0.520095 -1.308632 0.562980 6 1 0 0.410916 -2.392791 0.420770 7 6 0 0.513657 1.520019 0.562891 8 1 0 0.401532 2.603554 0.416579 9 6 0 -1.440121 -0.860244 -0.025498 10 1 0 -2.411365 -1.269040 0.160170 11 6 0 -1.404830 0.660038 -0.085059 12 1 0 -2.395351 0.778021 0.302045 13 6 0 -1.790233 -1.375771 -1.413920 14 6 0 -1.833038 1.084919 -1.482579 15 8 0 -1.943853 2.269839 -1.891546 16 8 0 -1.815454 -2.582849 -1.768741 17 8 0 -2.099634 -0.174104 -2.295215 18 6 0 0.107203 -0.796476 1.955394 19 1 0 0.821649 -1.237291 2.618831 20 1 0 -0.867844 -1.177271 2.177157 21 6 0 0.104026 1.007411 1.956102 22 1 0 0.815260 1.437883 2.629704 23 1 0 -0.869514 1.397443 2.168221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397490 2.152062 0.000000 4 H 2.152070 2.445336 1.101843 0.000000 5 C 2.421293 3.398072 1.381880 2.151697 0.000000 6 H 3.408565 4.283740 2.153077 2.476345 1.098883 7 C 1.381882 2.151711 2.421275 3.398060 2.828659 8 H 2.150849 2.472722 3.407092 4.281558 3.916720 9 C 3.288370 4.173827 2.850583 3.566247 2.095187 10 H 4.346293 5.230047 3.881522 4.545550 2.959270 11 C 2.799517 3.565746 3.065725 3.930220 2.828596 12 H 3.820303 4.594271 4.061040 4.942394 3.594723 13 C 4.030284 4.654419 3.480943 3.800459 3.041423 14 C 3.463984 3.844372 3.840675 4.426504 3.930730 15 O 3.997017 4.124476 4.694706 5.255693 4.990110 16 O 4.908271 5.501124 4.073244 4.139942 3.537703 17 O 4.166235 4.529984 4.073311 4.379610 4.039730 18 C 3.001352 4.096921 2.547366 3.518087 1.540000 19 H 3.556020 4.590061 2.981558 3.807509 2.079074 20 H 3.852394 4.950145 3.356142 4.271351 2.132885 21 C 2.547654 3.518109 3.002222 4.097744 2.734585 22 H 2.989451 3.817628 3.557852 4.591970 3.449900 23 H 3.349596 4.262199 3.852118 4.949639 3.439572 6 7 8 9 10 6 H 0.000000 7 C 3.916739 0.000000 8 H 4.996356 1.099103 0.000000 9 C 2.444216 3.135140 3.947787 0.000000 10 H 3.048934 4.061624 4.793237 1.070000 0.000000 11 C 3.587836 2.200000 2.700341 1.521858 2.189656 12 H 4.235951 3.013457 3.341892 1.924490 2.052034 13 C 3.040637 4.195389 4.897917 1.521861 1.695569 14 C 4.555495 3.143284 3.302477 2.461936 2.928174 15 O 5.712431 3.553286 3.307512 3.678764 4.117253 16 O 3.128386 5.262584 6.048919 2.479342 2.408713 17 O 4.313005 4.227069 4.617905 2.461171 2.706469 18 C 2.235070 2.733207 3.743633 2.514401 3.128791 19 H 2.517014 3.453188 4.447303 3.500035 4.061823 20 H 2.489501 3.433624 4.359540 2.297759 2.541479 21 C 3.743368 1.540000 2.237479 3.130378 3.838592 22 H 4.440377 2.090317 2.535327 4.173515 4.882329 23 H 4.365657 2.122562 2.477602 3.199242 3.676915 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.461488 2.819490 0.000000 14 C 1.522152 1.896118 2.462020 0.000000 15 O 2.478991 2.690950 3.679973 1.258400 0.000000 16 O 3.676916 3.989973 1.258400 3.678956 4.855939 17 O 2.462384 2.782041 1.521977 1.522035 2.481950 18 C 2.927649 3.387533 3.910003 4.373081 5.329922 19 H 3.983478 4.447254 4.806681 5.409398 6.347556 20 H 2.963390 3.110063 3.712955 4.409395 5.440102 21 C 2.561963 3.005895 4.541455 3.947499 4.537833 22 H 3.592184 4.020129 5.572803 4.903971 5.361582 23 H 2.430556 2.488870 4.622788 3.788718 4.289171 16 17 18 19 20 16 O 0.000000 17 O 2.481932 0.000000 18 C 4.555976 4.829613 0.000000 19 H 5.292979 5.814819 1.070000 0.000000 20 H 4.294616 4.746132 1.070000 1.747303 0.000000 21 C 5.518045 4.932118 1.803890 2.448036 2.401298 22 H 6.514081 5.945581 2.438934 2.675203 3.142716 23 H 5.677781 4.889296 2.410924 3.163054 2.574730 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 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 -1.534164 0.631893 1.457366 2 1 0 -1.436748 1.199344 2.396814 3 6 0 -1.316368 -0.748158 1.489006 4 1 0 -1.055642 -1.215477 2.452174 5 6 0 -1.217975 -1.483995 0.323479 6 1 0 -0.870859 -2.526003 0.359171 7 6 0 -1.658694 1.309385 0.259412 8 1 0 -1.647659 2.408394 0.250172 9 6 0 0.435936 -0.789294 -0.759007 10 1 0 1.003617 -1.130727 -1.599282 11 6 0 0.217313 0.716394 -0.724946 12 1 0 0.566641 0.870325 -1.724533 13 6 0 1.769054 -1.084737 -0.087017 14 6 0 1.460628 1.357592 -0.124963 15 8 0 1.648058 2.591080 0.039201 16 8 0 2.236587 -2.227666 0.155257 17 8 0 2.432142 0.245016 0.242355 18 6 0 -2.050763 -1.124399 -0.921011 19 1 0 -2.940179 -1.710434 -0.819013 20 1 0 -1.511533 -1.442587 -1.788702 21 6 0 -2.332993 0.656812 -0.961682 22 1 0 -3.364847 0.929970 -0.887110 23 1 0 -1.908934 1.100812 -1.838003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1064345 0.7789017 0.5783972 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 454.7734341616 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=895364. SCF Done: E(RAM1) = 0.169341948983 A.U. after 17 cycles Convg = 0.3458D-08 -V/T = 1.0012 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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.13D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.99D-03 Max=3.29D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.42D-04 Max=8.24D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.15D-03 LinEq1: Iter= 4 NonCon= 69 RMS=5.02D-05 Max=7.93D-04 LinEq1: Iter= 5 NonCon= 52 RMS=1.05D-05 Max=1.10D-04 LinEq1: Iter= 6 NonCon= 11 RMS=2.26D-06 Max=2.80D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.59D-07 Max=3.18D-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 -- -1.47559 -1.41743 -1.40359 -1.32836 -1.21098 Alpha occ. eigenvalues -- -1.19312 -1.14917 -0.97422 -0.92765 -0.86189 Alpha occ. eigenvalues -- -0.78267 -0.77391 -0.66817 -0.66450 -0.63814 Alpha occ. eigenvalues -- -0.62432 -0.61837 -0.57641 -0.56697 -0.55960 Alpha occ. eigenvalues -- -0.54551 -0.53729 -0.52135 -0.51396 -0.50713 Alpha occ. eigenvalues -- -0.48020 -0.46761 -0.46072 -0.44415 -0.43312 Alpha occ. eigenvalues -- -0.41261 -0.40454 -0.36990 -0.35532 Alpha virt. eigenvalues -- -0.06312 -0.00838 0.02165 0.03838 0.04672 Alpha virt. eigenvalues -- 0.05457 0.07366 0.09537 0.10481 0.10828 Alpha virt. eigenvalues -- 0.11684 0.12237 0.12566 0.12767 0.13976 Alpha virt. eigenvalues -- 0.14417 0.14712 0.14761 0.15281 0.15453 Alpha virt. eigenvalues -- 0.15907 0.16289 0.17246 0.17538 0.17923 Alpha virt. eigenvalues -- 0.18077 0.22285 0.22783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138847 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118404 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852222 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.019867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857974 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.976972 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855713 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.235238 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850026 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.234274 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883311 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 3.717995 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.693639 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.274508 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.279254 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.298008 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119684 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.912702 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.896151 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.126217 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.911644 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.894927 Mulliken atomic charges: 1 1 C -0.138847 2 H 0.147575 3 C -0.118404 4 H 0.147778 5 C -0.019867 6 H 0.142026 7 C 0.023028 8 H 0.144287 9 C -0.235238 10 H 0.149974 11 C -0.234274 12 H 0.116689 13 C 0.282005 14 C 0.306361 15 O -0.274508 16 O -0.279254 17 O -0.298008 18 C -0.119684 19 H 0.087298 20 H 0.103849 21 C -0.126217 22 H 0.088356 23 H 0.105073 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008727 3 C 0.029374 5 C 0.122159 7 C 0.167315 9 C -0.085263 11 C -0.117585 13 C 0.282005 14 C 0.306361 15 O -0.274508 16 O -0.279254 17 O -0.298008 18 C 0.071463 21 C 0.067213 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138847 2 H 0.147575 3 C -0.118404 4 H 0.147778 5 C -0.019867 6 H 0.142026 7 C 0.023028 8 H 0.144287 9 C -0.235238 10 H 0.149974 11 C -0.234274 12 H 0.116689 13 C 0.282005 14 C 0.306361 15 O -0.274508 16 O -0.279254 17 O -0.298008 18 C -0.119684 19 H 0.087298 20 H 0.103849 21 C -0.126217 22 H 0.088356 23 H 0.105073 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008727 2 H 0.000000 3 C 0.029374 4 H 0.000000 5 C 0.122159 6 H 0.000000 7 C 0.167315 8 H 0.000000 9 C -0.085263 10 H 0.000000 11 C -0.117585 12 H 0.000000 13 C 0.282005 14 C 0.306361 15 O -0.274508 16 O -0.279254 17 O -0.298008 18 C 0.071463 19 H 0.000000 20 H 0.000000 21 C 0.067213 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0778 Y= -0.5583 Z= -0.9766 Tot= 6.1811 N-N= 4.547734341616D+02 E-N=-7.139579694108D+02 KE=-1.455133059130D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.034 -10.963 123.427 -18.093 -1.030 67.349 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 0.016040243 -0.050403274 -0.024702966 2 1 0.002920413 0.001331822 0.000931134 3 6 0.016121407 0.051992630 -0.027431698 4 1 0.003101243 -0.001489031 0.001224456 5 6 -0.092802985 -0.001588009 0.043699865 6 1 0.003621626 -0.004599041 0.001938472 7 6 -0.081649969 -0.023181569 0.041634572 8 1 -0.004307515 0.001229225 -0.001380906 9 6 0.054736652 0.049962289 -0.077879605 10 1 -0.019802428 -0.019288470 0.072847531 11 6 0.005066767 -0.048945244 -0.047640269 12 1 -0.018341890 0.040354497 0.052976124 13 6 0.036909709 0.009161885 -0.047256076 14 6 0.027924582 -0.004152591 -0.026048145 15 8 -0.001937849 -0.093037765 0.005829044 16 8 -0.008529360 0.089335905 -0.000698773 17 8 0.018836354 0.001481206 0.061812056 18 6 0.028663020 0.074846266 -0.051618063 19 1 0.021760361 0.004726101 0.027880056 20 1 -0.027759994 0.001017910 0.012473186 21 6 0.026580481 -0.073658757 -0.056056250 22 1 0.021613076 -0.003719405 0.026669320 23 1 -0.028763945 -0.001376577 0.010796934 ------------------------------------------------------------------- Cartesian Forces: Max 0.093037765 RMS 0.038550262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089328901 RMS 0.016087708 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. Eigenvalues --- -0.02897 -0.00781 -0.00491 0.00126 0.00140 Eigenvalues --- 0.00282 0.00464 0.00488 0.00518 0.00804 Eigenvalues --- 0.01016 0.01092 0.01394 0.01498 0.01664 Eigenvalues --- 0.01724 0.01821 0.01935 0.01997 0.02071 Eigenvalues --- 0.02109 0.02419 0.02483 0.02686 0.02693 Eigenvalues --- 0.03028 0.03314 0.04108 0.04382 0.04883 Eigenvalues --- 0.05146 0.05241 0.06480 0.06697 0.07593 Eigenvalues --- 0.09519 0.10047 0.11370 0.11457 0.11636 Eigenvalues --- 0.13329 0.14043 0.19163 0.19771 0.20764 Eigenvalues --- 0.25000 0.25815 0.26952 0.28952 0.29959 Eigenvalues --- 0.30792 0.33539 0.35388 0.35833 0.36008 Eigenvalues --- 0.40841 0.41250 0.41322 0.50901 0.54941 Eigenvalues --- 0.60267 0.92579 0.933241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.46033 0.42927 0.28408 0.20644 0.17441 D25 D118 D35 D16 D7 1 0.13837 0.13596 -0.13490 0.13411 -0.12972 RFO step: Lambda0=3.725746265D-02 Lambda=-1.54205669D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.01635685 RMS(Int)= 0.00030850 Iteration 2 RMS(Cart)= 0.00023611 RMS(Int)= 0.00018045 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00154 0.00000 0.00093 0.00093 2.08311 R2 2.64087 -0.05016 0.00000 -0.00404 -0.00388 2.63699 R3 2.61138 0.02614 0.00000 0.00215 0.00213 2.61351 R4 2.08218 0.00151 0.00000 0.00035 0.00035 2.08253 R5 2.61137 0.02644 0.00000 -0.00459 -0.00440 2.60697 R6 2.07659 -0.00246 0.00000 -0.00296 -0.00285 2.07374 R7 3.95933 -0.02721 0.00000 0.11616 0.11572 4.07505 R8 2.91018 -0.01607 0.00000 -0.01390 -0.01371 2.89647 R9 4.61890 -0.00480 0.00000 0.06656 0.06656 4.68546 R10 2.07700 0.00537 0.00000 0.00131 0.00139 2.07840 R11 4.15740 -0.02630 0.00000 -0.00079 -0.00082 4.15658 R12 2.91018 -0.01872 0.00000 -0.00920 -0.00936 2.90082 R13 5.10290 -0.01419 0.00000 -0.01141 -0.01157 5.09133 R14 2.02201 0.02890 0.00000 0.01091 0.01083 2.03283 R15 2.87589 -0.06755 0.00000 -0.04783 -0.04732 2.82857 R16 2.87590 -0.02099 0.00000 -0.01460 -0.01454 2.86136 R17 4.75153 -0.00589 0.00000 0.03547 0.03547 4.78700 R18 4.34214 0.00666 0.00000 0.00250 0.00254 4.34467 R19 3.20416 0.01934 0.00000 0.02965 0.02982 3.23398 R20 2.02201 0.04059 0.00000 0.01526 0.01526 2.03727 R21 2.87645 -0.02615 0.00000 -0.00272 -0.00263 2.87382 R22 4.84141 -0.00671 0.00000 0.00019 0.00024 4.84165 R23 4.59308 0.00102 0.00000 0.00137 0.00140 4.59449 R24 2.37803 -0.08532 0.00000 -0.01907 -0.01907 2.35896 R25 2.87612 -0.07346 0.00000 -0.01169 -0.01201 2.86411 R26 2.37803 -0.08933 0.00000 -0.01475 -0.01475 2.36329 R27 2.87623 -0.07363 0.00000 -0.06741 -0.06777 2.80845 R28 2.02201 0.02987 0.00000 0.01361 0.01361 2.03562 R29 2.02201 0.01564 0.00000 0.01019 0.01058 2.03258 R30 3.40886 -0.07023 0.00000 -0.07647 -0.07673 3.33213 R31 2.02201 0.02966 0.00000 0.01248 0.01248 2.03449 R32 2.02201 0.01950 0.00000 0.01024 0.01057 2.03258 A1 2.06632 0.00252 0.00000 0.00008 0.00013 2.06645 A2 2.08819 0.00161 0.00000 0.00143 0.00146 2.08964 A3 2.11510 -0.00384 0.00000 -0.00101 -0.00108 2.11402 A4 2.06633 0.00370 0.00000 0.00149 0.00141 2.06774 A5 2.11513 -0.00588 0.00000 -0.00815 -0.00801 2.10712 A6 2.08816 0.00257 0.00000 0.00575 0.00568 2.09385 A7 2.09442 -0.01077 0.00000 0.00324 0.00266 2.09708 A8 1.89169 -0.01097 0.00000 -0.01272 -0.01267 1.87902 A9 2.11618 -0.00526 0.00000 0.00665 0.00604 2.12222 A10 2.00257 0.01326 0.00000 0.01162 0.01112 2.01370 A11 2.09048 -0.00802 0.00000 -0.00592 -0.00584 2.08464 A12 1.75065 -0.00552 0.00000 0.00664 0.00671 1.75736 A13 2.11658 -0.00278 0.00000 -0.00359 -0.00373 2.11285 A14 2.00583 0.00830 0.00000 0.00900 0.00906 2.01489 A15 2.37277 -0.01478 0.00000 -0.00602 -0.00590 2.36687 A16 1.77530 0.01005 0.00000 -0.00955 -0.00965 1.76566 A17 1.98121 0.00058 0.00000 -0.01097 -0.01083 1.97037 A18 1.01009 -0.00049 0.00000 -0.01264 -0.01260 0.99749 A19 2.00004 -0.01123 0.00000 0.00216 0.00222 2.00226 A20 2.23438 0.00931 0.00000 -0.01670 -0.01677 2.21761 A21 1.69955 0.00146 0.00000 -0.00287 -0.00269 1.69686 A22 0.93480 0.00138 0.00000 -0.01072 -0.01073 0.92407 A23 1.10386 0.00257 0.00000 -0.01088 -0.01089 1.09297 A24 1.99270 -0.00056 0.00000 0.01106 0.01100 2.00370 A25 1.38988 0.01245 0.00000 0.02015 0.02024 1.41012 A26 2.01703 -0.00761 0.00000 0.00421 0.00430 2.02134 A27 1.57782 -0.01163 0.00000 0.00521 0.00526 1.58308 A28 1.88391 -0.00841 0.00000 0.00004 -0.00047 1.88345 A29 1.56202 0.00259 0.00000 -0.00921 -0.00937 1.55266 A30 1.74119 0.00075 0.00000 -0.00590 -0.00607 1.73512 A31 2.62378 0.00067 0.00000 -0.01730 -0.01744 2.60634 A32 2.65754 0.00777 0.00000 0.00438 0.00404 2.66158 A33 1.98143 0.00007 0.00000 0.00900 0.00895 1.99038 A34 2.28844 -0.01428 0.00000 -0.02595 -0.02604 2.26239 A35 1.98954 0.00191 0.00000 -0.01362 -0.01355 1.97599 A36 0.94752 0.00105 0.00000 0.00025 0.00030 0.94782 A37 2.38507 0.00184 0.00000 0.01104 0.01103 2.39610 A38 2.06313 -0.01427 0.00000 -0.03024 -0.03029 2.03284 A39 1.72930 0.00109 0.00000 -0.01176 -0.01165 1.71766 A40 0.87687 0.00165 0.00000 0.00218 0.00218 0.87905 A41 1.00284 0.00399 0.00000 0.00392 0.00401 1.00685 A42 1.64539 0.00980 0.00000 0.01848 0.01859 1.66398 A43 1.88415 -0.00405 0.00000 -0.00286 -0.00291 1.88124 A44 1.68900 -0.00292 0.00000 0.00309 0.00309 1.69209 A45 1.84616 -0.00383 0.00000 -0.00240 -0.00248 1.84368 A46 1.61177 0.00786 0.00000 0.01981 0.01974 1.63151 A47 1.81523 -0.00609 0.00000 -0.01134 -0.01129 1.80395 A48 1.40508 -0.01243 0.00000 -0.01744 -0.01730 1.38778 A49 2.60473 0.00200 0.00000 -0.01093 -0.01114 2.59359 A50 2.54709 0.00791 0.00000 0.00706 0.00707 2.55417 A51 2.19788 0.03008 0.00000 0.03506 0.03486 2.23273 A52 1.88345 0.00564 0.00000 -0.00623 -0.00583 1.87763 A53 2.20185 -0.03572 0.00000 -0.02883 -0.02904 2.17282 A54 2.19689 0.02908 0.00000 0.01264 0.01252 2.20942 A55 1.88449 0.00515 0.00000 0.00531 0.00554 1.89004 A56 2.20180 -0.03423 0.00000 -0.01795 -0.01807 2.18373 A57 1.88424 0.00155 0.00000 0.00223 0.00197 1.88621 A58 1.81789 0.00995 0.00000 -0.00657 -0.00674 1.81114 A59 1.88952 -0.00466 0.00000 0.00583 0.00582 1.89534 A60 1.91070 0.00878 0.00000 0.01340 0.01355 1.92425 A61 2.66579 0.01123 0.00000 0.02452 0.02453 2.69032 A62 1.59538 -0.00197 0.00000 -0.00143 -0.00146 1.59393 A63 1.91063 0.00308 0.00000 0.01008 0.01035 1.92099 A64 1.99644 -0.00930 0.00000 -0.01827 -0.01849 1.97795 A65 1.93285 -0.00671 0.00000 -0.00329 -0.00340 1.92945 A66 1.90926 0.00476 0.00000 0.00787 0.00792 1.91718 A67 1.83258 0.00972 0.00000 0.00071 0.00071 1.83330 A68 1.87552 -0.00193 0.00000 0.00148 0.00155 1.87707 A69 1.43552 0.00239 0.00000 0.00710 0.00725 1.44277 A70 2.81639 0.00584 0.00000 0.00419 0.00406 2.82045 A71 1.98383 -0.00828 0.00000 -0.01328 -0.01332 1.97051 A72 1.94571 -0.00518 0.00000 -0.00303 -0.00310 1.94262 A73 1.91063 0.00210 0.00000 0.00728 0.00724 1.91788 D1 -0.00001 0.00004 0.00000 -0.00655 -0.00659 -0.00660 D2 -2.96471 -0.00274 0.00000 -0.00127 -0.00135 -2.96606 D3 2.96460 0.00209 0.00000 -0.00312 -0.00313 2.96147 D4 -0.00011 -0.00069 0.00000 0.00216 0.00211 0.00201 D5 0.01276 -0.00010 0.00000 -0.00876 -0.00879 0.00397 D6 2.00076 -0.00257 0.00000 -0.01545 -0.01552 1.98523 D7 -2.71492 0.00504 0.00000 -0.00940 -0.00942 -2.72434 D8 -2.94966 -0.00226 0.00000 -0.01210 -0.01216 -2.96183 D9 -0.96166 -0.00473 0.00000 -0.01878 -0.01890 -0.98056 D10 0.60584 0.00289 0.00000 -0.01273 -0.01279 0.59306 D11 2.95103 0.00389 0.00000 -0.03965 -0.03959 2.91145 D12 1.08445 0.00240 0.00000 -0.00683 -0.00697 1.07748 D13 -0.60441 -0.00091 0.00000 0.02369 0.02374 -0.58067 D14 -0.01149 0.00098 0.00000 -0.03386 -0.03381 -0.04530 D15 -1.87808 -0.00052 0.00000 -0.00104 -0.00119 -1.87927 D16 2.71625 -0.00382 0.00000 0.02948 0.02952 2.74576 D17 2.91783 -0.00069 0.00000 -0.00214 -0.00214 2.91569 D18 -0.84029 -0.00793 0.00000 -0.00732 -0.00729 -0.84758 D19 1.17868 -0.01171 0.00000 -0.01765 -0.01797 1.16071 D20 -2.48541 -0.00257 0.00000 -0.00411 -0.00408 -2.48948 D21 -1.60118 0.00615 0.00000 -0.01151 -0.01142 -1.61260 D22 2.64977 -0.00021 0.00000 -0.02239 -0.02251 2.62725 D23 0.54111 0.00556 0.00000 -0.02990 -0.03019 0.51092 D24 1.14689 -0.00351 0.00000 0.04692 0.04725 1.19413 D25 -0.88535 -0.00987 0.00000 0.03604 0.03616 -0.84920 D26 -2.99401 -0.00410 0.00000 0.02852 0.02848 -2.96553 D27 0.91509 0.00757 0.00000 0.00739 0.00736 0.92245 D28 2.99562 0.00978 0.00000 0.02353 0.02311 3.01873 D29 -1.25223 0.01149 0.00000 0.01509 0.01516 -1.23707 D30 2.53816 0.00298 0.00000 -0.00188 -0.00199 2.53616 D31 -0.54338 -0.00417 0.00000 -0.00602 -0.00596 -0.54934 D32 1.59175 -0.00575 0.00000 -0.01716 -0.01713 1.57462 D33 -2.65831 0.00049 0.00000 -0.00782 -0.00778 -2.66610 D34 2.99337 0.00424 0.00000 -0.00347 -0.00339 2.98999 D35 -1.15468 0.00266 0.00000 -0.01461 -0.01456 -1.16924 D36 0.87844 0.00889 0.00000 -0.00527 -0.00521 0.87323 D37 -0.06265 0.00085 0.00000 0.00191 0.00194 -0.06072 D38 -0.03497 0.00227 0.00000 0.00182 0.00184 -0.03313 D39 -2.48420 0.01134 0.00000 0.01507 0.01503 -2.46916 D40 2.16075 0.00020 0.00000 -0.01166 -0.01165 2.14911 D41 -0.65734 0.00625 0.00000 0.00655 0.00666 -0.65069 D42 -1.06476 0.00098 0.00000 0.00193 0.00200 -1.06276 D43 -0.14265 -0.00085 0.00000 0.00276 0.00279 -0.13986 D44 -0.11496 0.00057 0.00000 0.00267 0.00269 -0.11227 D45 -2.56419 0.00964 0.00000 0.01592 0.01588 -2.54831 D46 2.08076 -0.00149 0.00000 -0.01080 -0.01079 2.06996 D47 -0.73734 0.00455 0.00000 0.00740 0.00751 -0.72983 D48 -1.14475 -0.00071 0.00000 0.00278 0.00285 -1.14191 D49 2.62261 -0.01154 0.00000 -0.00717 -0.00715 2.61545 D50 2.65029 -0.01012 0.00000 -0.00726 -0.00725 2.64304 D51 0.20106 -0.00105 0.00000 0.00599 0.00594 0.20701 D52 -1.43717 -0.01219 0.00000 -0.02073 -0.02074 -1.45791 D53 2.02792 -0.00614 0.00000 -0.00253 -0.00243 2.02549 D54 1.62050 -0.01141 0.00000 -0.00715 -0.00709 1.61341 D55 -2.15181 -0.00118 0.00000 0.01900 0.01903 -2.13278 D56 -2.12412 0.00024 0.00000 0.01892 0.01893 -2.10519 D57 1.70984 0.00931 0.00000 0.03217 0.03212 1.74196 D58 0.07160 -0.00183 0.00000 0.00544 0.00544 0.07704 D59 -2.74650 0.00422 0.00000 0.02364 0.02375 -2.72275 D60 3.12927 -0.00105 0.00000 0.01903 0.01908 -3.13483 D61 0.56350 -0.00419 0.00000 -0.00978 -0.00972 0.55378 D62 0.59119 -0.00277 0.00000 -0.00986 -0.00982 0.58137 D63 -1.85804 0.00630 0.00000 0.00339 0.00338 -1.85467 D64 2.78690 -0.00484 0.00000 -0.02334 -0.02330 2.76360 D65 -0.03119 0.00121 0.00000 -0.00514 -0.00500 -0.03619 D66 -0.43861 -0.00406 0.00000 -0.00975 -0.00966 -0.44827 D67 0.96667 0.00122 0.00000 -0.01258 -0.01248 0.95419 D68 0.99435 0.00264 0.00000 -0.01267 -0.01258 0.98177 D69 -1.45487 0.01171 0.00000 0.00059 0.00061 -1.45426 D70 -3.09311 0.00057 0.00000 -0.02614 -0.02606 -3.11918 D71 0.37198 0.00662 0.00000 -0.00794 -0.00776 0.36422 D72 -0.03544 0.00135 0.00000 -0.01256 -0.01242 -0.04786 D73 1.09295 -0.00581 0.00000 0.00138 0.00154 1.09449 D74 -2.04586 -0.00863 0.00000 0.00266 0.00292 -2.04293 D75 0.70785 -0.00589 0.00000 0.00512 0.00520 0.71305 D76 -2.43096 -0.00871 0.00000 0.00640 0.00658 -2.42437 D77 -1.27767 0.00500 0.00000 0.00129 0.00130 -1.27637 D78 1.86670 0.00218 0.00000 0.00256 0.00268 1.86939 D79 3.04671 0.00161 0.00000 -0.01589 -0.01594 3.03078 D80 -0.09210 -0.00121 0.00000 -0.01462 -0.01455 -0.10665 D81 0.89388 0.01349 0.00000 0.03413 0.03353 0.92741 D82 -2.24493 0.01066 0.00000 0.03540 0.03492 -2.21002 D83 -0.04590 -0.00275 0.00000 0.05151 0.05200 0.00609 D84 3.09847 -0.00558 0.00000 0.05279 0.05338 -3.13134 D85 -0.32521 0.01370 0.00000 -0.01814 -0.01843 -0.34364 D86 2.49702 0.00920 0.00000 0.00306 0.00321 2.50024 D87 1.46766 0.00466 0.00000 -0.02158 -0.02189 1.44577 D88 -1.99329 0.00017 0.00000 -0.00038 -0.00025 -1.99354 D89 -2.77822 0.00365 0.00000 -0.01298 -0.01343 -2.79165 D90 0.04401 -0.00085 0.00000 0.00822 0.00821 0.05222 D91 -0.55524 -0.01012 0.00000 -0.05617 -0.05601 -0.61125 D92 2.26699 -0.01462 0.00000 -0.03497 -0.03437 2.23262 D93 -0.94466 0.00182 0.00000 0.00475 0.00476 -0.93990 D94 2.19497 0.00088 0.00000 0.00538 0.00548 2.20044 D95 -0.62068 0.00376 0.00000 0.00789 0.00798 -0.61270 D96 2.51894 0.00281 0.00000 0.00852 0.00870 2.52764 D97 3.11982 0.00356 0.00000 0.00526 0.00525 3.12507 D98 -0.02374 0.00262 0.00000 0.00589 0.00597 -0.01778 D99 1.45720 -0.00906 0.00000 -0.02053 -0.02061 1.43660 D100 -1.68636 -0.01001 0.00000 -0.01990 -0.01989 -1.70624 D101 -0.68696 -0.01349 0.00000 -0.02263 -0.02229 -0.70925 D102 2.45266 -0.01443 0.00000 -0.02200 -0.02157 2.43109 D103 0.12274 0.00407 0.00000 -0.01663 -0.01695 0.10579 D104 -3.02082 0.00313 0.00000 -0.01600 -0.01623 -3.03705 D105 -2.55024 -0.00627 0.00000 -0.00376 -0.00371 -2.55396 D106 0.06410 -0.01220 0.00000 -0.01973 -0.01969 0.04441 D107 0.04388 -0.00087 0.00000 0.00850 0.00854 0.05242 D108 2.65823 -0.00679 0.00000 -0.00748 -0.00744 2.65079 D109 1.72185 0.00767 0.00000 0.02689 0.02698 1.74883 D110 -1.94699 0.00175 0.00000 0.01092 0.01101 -1.93598 D111 -2.46507 0.01578 0.00000 0.03551 0.03526 -2.42981 D112 0.14928 0.00985 0.00000 0.01954 0.01928 0.16856 D113 0.07741 0.00296 0.00000 0.01832 0.01837 0.09578 D114 -3.06139 -0.00001 0.00000 0.01947 0.01956 -3.04183 D115 -0.03317 -0.00383 0.00000 -0.01526 -0.01533 -0.04850 D116 3.10644 -0.00469 0.00000 -0.01459 -0.01458 3.09187 D117 0.00120 -0.00133 0.00000 0.02479 0.02480 0.02600 D118 0.92450 -0.00968 0.00000 0.02520 0.02527 0.94977 D119 -2.04066 -0.01160 0.00000 0.02684 0.02689 -2.01376 D120 2.07304 -0.00387 0.00000 0.02981 0.02989 2.10293 D121 -0.94968 0.00945 0.00000 -0.00486 -0.00483 -0.95452 D122 -0.02638 0.00110 0.00000 -0.00446 -0.00437 -0.03075 D123 -2.99154 -0.00082 0.00000 -0.00282 -0.00274 -2.99428 D124 1.12216 0.00692 0.00000 0.00015 0.00026 1.12242 D125 2.03335 0.01144 0.00000 0.01432 0.01396 2.04730 D126 2.95665 0.00308 0.00000 0.01473 0.01442 2.97107 D127 -0.00851 0.00117 0.00000 0.01636 0.01605 0.00754 D128 -2.17800 0.00890 0.00000 0.01934 0.01905 -2.15895 D129 -2.08094 0.00301 0.00000 0.01115 0.01106 -2.06989 D130 -1.15764 -0.00534 0.00000 0.01155 0.01152 -1.14612 D131 2.16039 -0.00726 0.00000 0.01319 0.01315 2.17354 D132 -0.00910 0.00048 0.00000 0.01617 0.01615 0.00705 Item Value Threshold Converged? Maximum Force 0.089329 0.000450 NO RMS Force 0.016088 0.000300 NO Maximum Displacement 0.077733 0.001800 NO RMS Displacement 0.016429 0.001200 NO Predicted change in Energy=-2.596921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379910 0.800786 -0.240916 2 1 0 1.953941 1.329849 -1.019194 3 6 0 1.406472 -0.594352 -0.229698 4 1 0 1.994800 -1.114855 -1.002621 5 6 0 0.551382 -1.309163 0.583338 6 1 0 0.423236 -2.388841 0.434660 7 6 0 0.500831 1.505525 0.561131 8 1 0 0.381131 2.588419 0.410605 9 6 0 -1.465959 -0.850192 -0.024816 10 1 0 -2.440075 -1.263502 0.168744 11 6 0 -1.418276 0.644753 -0.082443 12 1 0 -2.407459 0.792256 0.320060 13 6 0 -1.793124 -1.359571 -1.412689 14 6 0 -1.825204 1.068808 -1.485048 15 8 0 -1.920768 2.240629 -1.911305 16 8 0 -1.817071 -2.542763 -1.809876 17 8 0 -2.094343 -0.155799 -2.282922 18 6 0 0.114765 -0.778354 1.953342 19 1 0 0.836405 -1.199344 2.633317 20 1 0 -0.866157 -1.161174 2.172773 21 6 0 0.104498 0.984899 1.949739 22 1 0 0.828221 1.409460 2.624317 23 1 0 -0.874401 1.370441 2.173390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102332 0.000000 3 C 1.395436 2.150715 0.000000 4 H 2.151271 2.445102 1.102027 0.000000 5 C 2.411998 3.391115 1.379550 2.153248 0.000000 6 H 3.397844 4.276143 2.151351 2.481659 1.097375 7 C 1.383009 2.154023 2.419727 3.397596 2.815229 8 H 2.148876 2.470234 3.404607 4.279647 3.905121 9 C 3.297180 4.175774 2.891070 3.605968 2.156425 10 H 4.361352 5.238707 3.924594 4.589370 3.020396 11 C 2.807010 3.566330 3.088084 3.948676 2.853175 12 H 3.828698 4.593955 4.095239 4.976590 3.638683 13 C 4.013519 4.629073 3.496060 3.817907 3.079509 14 C 3.448544 3.816687 3.845222 4.426461 3.947293 15 O 3.969612 4.079063 4.683529 5.236092 4.993575 16 O 4.884838 5.462859 4.084665 4.149812 3.585919 17 O 4.141893 4.493636 4.082127 4.390906 4.067623 18 C 2.984802 4.082041 2.543232 3.519302 1.532743 19 H 3.543604 4.581107 2.981250 3.816945 2.072610 20 H 3.836665 4.934248 3.355294 4.274383 2.134859 21 C 2.541563 3.514825 2.989836 4.086397 2.707301 22 H 2.980671 3.814283 3.534832 4.570312 3.410739 23 H 3.351909 4.265414 3.851964 4.949350 3.426573 6 7 8 9 10 6 H 0.000000 7 C 3.897191 0.000000 8 H 4.977496 1.099839 0.000000 9 C 2.479438 3.124260 3.927516 0.000000 10 H 3.087985 4.058375 4.780690 1.075729 0.000000 11 C 3.586259 2.199566 2.694217 1.496815 2.179129 12 H 4.259735 3.004167 3.318228 1.924317 2.061577 13 C 3.063388 4.167370 4.861935 1.514165 1.711346 14 C 4.549296 3.128580 3.281864 2.438011 2.924511 15 O 5.694725 3.538003 3.288003 3.649502 4.107946 16 O 3.174997 5.232875 6.007633 2.484857 2.437125 17 O 4.325498 4.193276 4.573160 2.444605 2.712416 18 C 2.234998 2.702480 3.712971 2.533170 3.153944 19 H 2.533714 3.423869 4.415300 3.533901 4.100434 20 H 2.488119 3.402548 4.326709 2.299102 2.550260 21 C 3.712032 1.535045 2.239807 3.119738 3.834333 22 H 4.402920 2.091207 2.547617 4.169795 4.884294 23 H 4.340420 2.123415 2.483393 3.180135 3.661639 11 12 13 14 15 11 C 0.000000 12 H 1.078076 0.000000 13 C 2.434621 2.830227 0.000000 14 C 1.520760 1.916746 2.429668 0.000000 15 O 2.478720 2.704375 3.636804 1.250597 0.000000 16 O 3.647371 4.000942 1.248309 3.626158 4.785590 17 O 2.437223 2.787896 1.515620 1.486170 2.431274 18 C 2.918881 3.390580 3.912546 4.358670 5.309722 19 H 3.982415 4.454243 4.828070 5.402740 6.331588 20 H 2.941464 3.102265 3.708662 4.390016 5.418871 21 C 2.562091 3.000483 4.517016 3.940629 4.537205 22 H 3.599733 4.019971 5.553053 4.903426 5.368393 23 H 2.431298 2.473742 4.599672 3.791988 4.305444 16 17 18 19 20 16 O 0.000000 17 O 2.449132 0.000000 18 C 4.583332 4.818056 0.000000 19 H 5.346744 5.817875 1.077202 0.000000 20 H 4.321403 4.729951 1.075597 1.764164 0.000000 21 C 5.501957 4.904235 1.763287 2.402891 2.365913 22 H 6.502284 5.922196 2.397032 2.608833 3.111747 23 H 5.662879 4.865838 2.375751 3.121247 2.531629 21 22 23 21 C 0.000000 22 H 1.076606 0.000000 23 H 1.075596 1.761754 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 -1.514618 0.649207 1.454110 2 1 0 -1.394112 1.221237 2.388667 3 6 0 -1.340584 -0.734703 1.495913 4 1 0 -1.083129 -1.202967 2.459713 5 6 0 -1.274911 -1.472390 0.332013 6 1 0 -0.926043 -2.512519 0.357564 7 6 0 -1.628337 1.319352 0.249665 8 1 0 -1.593410 2.418566 0.237217 9 6 0 0.437940 -0.784323 -0.782831 10 1 0 0.996247 -1.139271 -1.631064 11 6 0 0.234945 0.698056 -0.740417 12 1 0 0.568592 0.873930 -1.750366 13 6 0 1.751208 -1.094406 -0.095901 14 6 0 1.477965 1.319696 -0.123022 15 8 0 1.687824 2.538343 0.063660 16 8 0 2.229703 -2.215174 0.174648 17 8 0 2.419826 0.225920 0.230891 18 6 0 -2.074663 -1.078231 -0.914718 19 1 0 -2.992016 -1.634419 -0.817339 20 1 0 -1.535341 -1.405600 -1.785849 21 6 0 -2.317783 0.667700 -0.957140 22 1 0 -3.353628 0.948644 -0.872428 23 1 0 -1.892958 1.099928 -1.845739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1243785 0.7759293 0.5827384 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7527976653 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=895364. SCF Done: E(RAM1) = 0.143496239176 A.U. after 15 cycles Convg = 0.7912D-08 -V/T = 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014065860 -0.040219554 -0.021976912 2 1 0.002348263 0.001408352 0.000880254 3 6 0.012324079 0.042228132 -0.024882203 4 1 0.002685093 -0.001478870 0.001283526 5 6 -0.082104183 -0.000654649 0.038436932 6 1 0.003139230 -0.005025355 0.002327606 7 6 -0.073882023 -0.022083187 0.036909396 8 1 -0.004416040 0.000671718 -0.000692450 9 6 0.045221075 0.038782957 -0.072250693 10 1 -0.015500194 -0.018484187 0.070196911 11 6 -0.001980085 -0.039261827 -0.041860205 12 1 -0.011338313 0.040192379 0.049606522 13 6 0.036644054 0.014850533 -0.045439100 14 6 0.028273447 -0.009111312 -0.023076455 15 8 -0.003503422 -0.075720357 0.003940868 16 8 -0.008246566 0.072821704 -0.000134773 17 8 0.016744524 -0.000461111 0.052080498 18 6 0.027635201 0.072485755 -0.045758539 19 1 0.017213002 0.004919657 0.025170435 20 1 -0.023454509 0.000385741 0.011633088 21 6 0.024700771 -0.071393954 -0.050518088 22 1 0.017945899 -0.003673273 0.023442750 23 1 -0.024515163 -0.001179291 0.010680628 ------------------------------------------------------------------- Cartesian Forces: Max 0.082104183 RMS 0.034267109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072026188 RMS 0.013926577 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 Eigenvalues --- -0.03073 -0.00700 -0.00516 0.00126 0.00140 Eigenvalues --- 0.00282 0.00464 0.00492 0.00554 0.00804 Eigenvalues --- 0.01022 0.01096 0.01395 0.01495 0.01653 Eigenvalues --- 0.01731 0.01855 0.01935 0.01997 0.02070 Eigenvalues --- 0.02130 0.02438 0.02470 0.02685 0.02697 Eigenvalues --- 0.03024 0.03314 0.04105 0.04380 0.04882 Eigenvalues --- 0.05146 0.05255 0.06563 0.06700 0.07589 Eigenvalues --- 0.09516 0.10069 0.11369 0.11457 0.11635 Eigenvalues --- 0.13337 0.14069 0.19159 0.19796 0.20901 Eigenvalues --- 0.25019 0.25840 0.26945 0.28949 0.29959 Eigenvalues --- 0.30845 0.33618 0.35396 0.35833 0.36010 Eigenvalues --- 0.40847 0.41248 0.41316 0.50962 0.54939 Eigenvalues --- 0.60263 0.92589 0.934011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.46359 0.41525 0.27072 0.21111 0.17664 D25 D118 D16 D35 D7 1 0.13923 0.13622 0.13454 -0.13329 -0.12618 RFO step: Lambda0=3.216975778D-02 Lambda=-1.33730626D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.218 Iteration 1 RMS(Cart)= 0.01602441 RMS(Int)= 0.00031990 Iteration 2 RMS(Cart)= 0.00023587 RMS(Int)= 0.00019598 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08311 0.00128 0.00000 0.00049 0.00049 2.08360 R2 2.63699 -0.04121 0.00000 -0.00046 -0.00039 2.63660 R3 2.61351 0.02201 0.00000 -0.00594 -0.00587 2.60764 R4 2.08253 0.00123 0.00000 0.00066 0.00066 2.08319 R5 2.60697 0.02240 0.00000 0.00021 0.00020 2.60718 R6 2.07374 -0.00175 0.00000 -0.00035 -0.00028 2.07346 R7 4.07505 -0.02485 0.00000 0.01168 0.01161 4.08667 R8 2.89647 -0.01385 0.00000 -0.00669 -0.00677 2.88969 R9 4.68546 -0.00432 0.00000 0.00377 0.00362 4.68908 R10 2.07840 0.00475 0.00000 -0.00020 -0.00015 2.07825 R11 4.15658 -0.02465 0.00000 0.10632 0.10604 4.26262 R12 2.90082 -0.01606 0.00000 -0.01387 -0.01368 2.88714 R13 5.09133 -0.01388 0.00000 0.08171 0.08171 5.17304 R14 2.03283 0.02429 0.00000 0.00801 0.00804 2.04088 R15 2.82857 -0.05637 0.00000 -0.04329 -0.04252 2.78605 R16 2.86136 -0.01705 0.00000 -0.00077 -0.00062 2.86074 R17 4.78700 -0.00499 0.00000 0.01053 0.01052 4.79752 R18 4.34467 0.00634 0.00000 0.00790 0.00791 4.35258 R19 3.23398 0.01945 0.00000 0.04108 0.04103 3.27500 R20 2.03727 0.03442 0.00000 0.01397 0.01397 2.05124 R21 2.87382 -0.02130 0.00000 -0.01386 -0.01362 2.86020 R22 4.84165 -0.00619 0.00000 0.02984 0.02985 4.87150 R23 4.59449 0.00109 0.00000 0.00408 0.00404 4.59852 R24 2.35896 -0.06882 0.00000 -0.01113 -0.01113 2.34783 R25 2.86411 -0.06349 0.00000 -0.06328 -0.06378 2.80033 R26 2.36329 -0.07203 0.00000 -0.01656 -0.01656 2.34673 R27 2.80845 -0.06208 0.00000 -0.00608 -0.00649 2.80197 R28 2.03562 0.02550 0.00000 0.01190 0.01190 2.04752 R29 2.03258 0.01384 0.00000 0.00985 0.01046 2.04305 R30 3.33213 -0.06599 0.00000 -0.08509 -0.08537 3.24676 R31 2.03449 0.02530 0.00000 0.01268 0.01268 2.04717 R32 2.03258 0.01716 0.00000 0.01101 0.01132 2.04390 A1 2.06645 0.00276 0.00000 -0.00011 -0.00012 2.06633 A2 2.08964 0.00127 0.00000 0.00417 0.00417 2.09382 A3 2.11402 -0.00372 0.00000 -0.00418 -0.00417 2.10985 A4 2.06774 0.00371 0.00000 0.00051 0.00054 2.06828 A5 2.10712 -0.00537 0.00000 -0.00265 -0.00271 2.10441 A6 2.09385 0.00208 0.00000 0.00275 0.00277 2.09662 A7 2.09708 -0.00966 0.00000 -0.00539 -0.00535 2.09173 A8 1.87902 -0.00994 0.00000 -0.00110 -0.00105 1.87797 A9 2.12222 -0.00510 0.00000 -0.00383 -0.00398 2.11824 A10 2.01370 0.01273 0.00000 0.01087 0.01096 2.02466 A11 2.08464 -0.00733 0.00000 0.00173 0.00142 2.08606 A12 1.75736 -0.00488 0.00000 -0.01160 -0.01152 1.74584 A13 2.11285 -0.00286 0.00000 0.00511 0.00457 2.11742 A14 2.01489 0.00787 0.00000 0.00970 0.00955 2.02444 A15 2.36687 -0.01391 0.00000 -0.02657 -0.02653 2.34034 A16 1.76566 0.00856 0.00000 0.00674 0.00675 1.77241 A17 1.97037 0.00053 0.00000 -0.01116 -0.01108 1.95930 A18 0.99749 -0.00030 0.00000 -0.00197 -0.00182 0.99567 A19 2.00226 -0.01096 0.00000 -0.02625 -0.02627 1.97598 A20 2.21761 0.00816 0.00000 0.00680 0.00684 2.22445 A21 1.69686 0.00147 0.00000 -0.00644 -0.00633 1.69053 A22 0.92407 0.00159 0.00000 0.00028 0.00030 0.92437 A23 1.09297 0.00249 0.00000 0.00224 0.00239 1.09536 A24 2.00370 0.00020 0.00000 0.01498 0.01492 2.01862 A25 1.41012 0.01182 0.00000 0.02128 0.02120 1.43132 A26 2.02134 -0.00737 0.00000 -0.01045 -0.01034 2.01100 A27 1.58308 -0.01093 0.00000 -0.01125 -0.01109 1.57199 A28 1.88345 -0.00745 0.00000 -0.00357 -0.00363 1.87982 A29 1.55266 0.00155 0.00000 -0.00294 -0.00291 1.54974 A30 1.73512 -0.00001 0.00000 -0.00909 -0.00916 1.72595 A31 2.60634 0.00062 0.00000 -0.01081 -0.01104 2.59530 A32 2.66158 0.00764 0.00000 0.01109 0.01099 2.67257 A33 1.99038 -0.00033 0.00000 -0.01137 -0.01154 1.97883 A34 2.26239 -0.01401 0.00000 -0.01055 -0.01047 2.25193 A35 1.97599 0.00167 0.00000 -0.01496 -0.01481 1.96118 A36 0.94782 0.00102 0.00000 -0.01016 -0.01013 0.93769 A37 2.39610 0.00138 0.00000 -0.01728 -0.01737 2.37872 A38 2.03284 -0.01420 0.00000 -0.00876 -0.00871 2.02413 A39 1.71766 0.00106 0.00000 -0.00516 -0.00500 1.71265 A40 0.87905 0.00186 0.00000 -0.01115 -0.01108 0.86797 A41 1.00685 0.00385 0.00000 -0.01083 -0.01079 0.99606 A42 1.66398 0.01013 0.00000 0.02179 0.02184 1.68581 A43 1.88124 -0.00359 0.00000 0.00176 0.00105 1.88229 A44 1.69209 -0.00336 0.00000 -0.00614 -0.00639 1.68570 A45 1.84368 -0.00424 0.00000 -0.00096 -0.00119 1.84249 A46 1.63151 0.00769 0.00000 0.02172 0.02182 1.65333 A47 1.80395 -0.00618 0.00000 0.00363 0.00369 1.80763 A48 1.38778 -0.01180 0.00000 0.00233 0.00237 1.39015 A49 2.59359 0.00187 0.00000 -0.01873 -0.01897 2.57462 A50 2.55417 0.00792 0.00000 0.00370 0.00341 2.55758 A51 2.23273 0.02706 0.00000 0.01258 0.01242 2.24515 A52 1.87763 0.00484 0.00000 0.00617 0.00649 1.88412 A53 2.17282 -0.03189 0.00000 -0.01876 -0.01892 2.15390 A54 2.20942 0.02610 0.00000 0.03312 0.03285 2.24227 A55 1.89004 0.00408 0.00000 -0.00610 -0.00557 1.88446 A56 2.18373 -0.03019 0.00000 -0.02703 -0.02730 2.15643 A57 1.88621 0.00193 0.00000 0.00136 0.00108 1.88729 A58 1.81114 0.00902 0.00000 -0.00313 -0.00312 1.80803 A59 1.89534 -0.00456 0.00000 0.00042 0.00049 1.89583 A60 1.92425 0.00874 0.00000 0.01268 0.01273 1.93698 A61 2.69032 0.01006 0.00000 0.00309 0.00301 2.69333 A62 1.59393 -0.00118 0.00000 0.01036 0.01052 1.60445 A63 1.92099 0.00241 0.00000 0.00766 0.00766 1.92864 A64 1.97795 -0.00890 0.00000 -0.01408 -0.01416 1.96380 A65 1.92945 -0.00568 0.00000 -0.00286 -0.00292 1.92653 A66 1.91718 0.00505 0.00000 0.01452 0.01464 1.93182 A67 1.83330 0.00881 0.00000 -0.00510 -0.00512 1.82818 A68 1.87707 -0.00208 0.00000 0.00444 0.00444 1.88151 A69 1.44277 0.00308 0.00000 -0.00059 -0.00059 1.44218 A70 2.82045 0.00490 0.00000 0.02542 0.02551 2.84596 A71 1.97051 -0.00807 0.00000 -0.01876 -0.01897 1.95153 A72 1.94262 -0.00437 0.00000 -0.00198 -0.00211 1.94051 A73 1.91788 0.00169 0.00000 0.00795 0.00811 1.92599 D1 -0.00660 -0.00004 0.00000 0.00467 0.00469 -0.00191 D2 -2.96606 -0.00291 0.00000 0.00055 0.00058 -2.96548 D3 2.96147 0.00217 0.00000 0.00432 0.00436 2.96583 D4 0.00201 -0.00070 0.00000 0.00021 0.00025 0.00226 D5 0.00397 -0.00034 0.00000 0.01750 0.01746 0.02143 D6 1.98523 -0.00266 0.00000 -0.00171 -0.00160 1.98364 D7 -2.72434 0.00431 0.00000 -0.03076 -0.03078 -2.75512 D8 -2.96183 -0.00271 0.00000 0.01828 0.01823 -2.94359 D9 -0.98056 -0.00503 0.00000 -0.00093 -0.00082 -0.98138 D10 0.59306 0.00194 0.00000 -0.02998 -0.03001 0.56305 D11 2.91145 0.00413 0.00000 0.01317 0.01321 2.92466 D12 1.07748 0.00253 0.00000 0.02110 0.02113 1.09861 D13 -0.58067 -0.00028 0.00000 0.02086 0.02086 -0.55981 D14 -0.04530 0.00106 0.00000 0.00924 0.00928 -0.03602 D15 -1.87927 -0.00054 0.00000 0.01717 0.01719 -1.86208 D16 2.74576 -0.00335 0.00000 0.01693 0.01693 2.76269 D17 2.91569 -0.00084 0.00000 -0.01423 -0.01418 2.90150 D18 -0.84758 -0.00757 0.00000 -0.01341 -0.01342 -0.86100 D19 1.16071 -0.01123 0.00000 -0.01844 -0.01849 1.14222 D20 -2.48948 -0.00209 0.00000 0.00206 0.00218 -2.48731 D21 -1.61260 0.00529 0.00000 0.00655 0.00654 -1.60606 D22 2.62725 0.00003 0.00000 -0.00084 -0.00088 2.62637 D23 0.51092 0.00453 0.00000 -0.00541 -0.00553 0.50539 D24 1.19413 -0.00296 0.00000 0.01098 0.01097 1.20510 D25 -0.84920 -0.00822 0.00000 0.00359 0.00355 -0.84565 D26 -2.96553 -0.00372 0.00000 -0.00098 -0.00111 -2.96664 D27 0.92245 0.00723 0.00000 0.00524 0.00523 0.92768 D28 3.01873 0.00945 0.00000 0.01657 0.01648 3.03522 D29 -1.23707 0.01102 0.00000 0.02440 0.02476 -1.21231 D30 2.53616 0.00238 0.00000 0.00773 0.00772 2.54388 D31 -0.54934 -0.00352 0.00000 0.03113 0.03134 -0.51800 D32 1.57462 -0.00522 0.00000 0.01359 0.01351 1.58813 D33 -2.66610 0.00009 0.00000 0.02225 0.02234 -2.64376 D34 2.98999 0.00424 0.00000 -0.01357 -0.01351 2.97647 D35 -1.16924 0.00255 0.00000 -0.03111 -0.03134 -1.20058 D36 0.87323 0.00786 0.00000 -0.02245 -0.02252 0.85071 D37 -0.06072 0.00076 0.00000 0.00451 0.00449 -0.05623 D38 -0.03313 0.00186 0.00000 0.00471 0.00469 -0.02844 D39 -2.46916 0.01090 0.00000 0.00829 0.00833 -2.46084 D40 2.14911 -0.00014 0.00000 -0.02211 -0.02226 2.12684 D41 -0.65069 0.00571 0.00000 0.01445 0.01445 -0.63624 D42 -1.06276 0.00114 0.00000 0.01651 0.01653 -1.04624 D43 -0.13986 -0.00042 0.00000 0.00730 0.00731 -0.13255 D44 -0.11227 0.00068 0.00000 0.00751 0.00752 -0.10475 D45 -2.54831 0.00972 0.00000 0.01109 0.01115 -2.53715 D46 2.06996 -0.00131 0.00000 -0.01931 -0.01943 2.05053 D47 -0.72983 0.00453 0.00000 0.01725 0.01728 -0.71255 D48 -1.14191 -0.00003 0.00000 0.01930 0.01936 -1.12255 D49 2.61545 -0.01115 0.00000 -0.01203 -0.01210 2.60335 D50 2.64304 -0.01005 0.00000 -0.01183 -0.01190 2.63114 D51 0.20701 -0.00101 0.00000 -0.00825 -0.00826 0.19874 D52 -1.45791 -0.01204 0.00000 -0.03865 -0.03885 -1.49676 D53 2.02549 -0.00620 0.00000 -0.00209 -0.00214 2.02334 D54 1.61341 -0.01077 0.00000 -0.00003 -0.00006 1.61335 D55 -2.13278 -0.00093 0.00000 0.01529 0.01520 -2.11758 D56 -2.10519 0.00017 0.00000 0.01549 0.01541 -2.08979 D57 1.74196 0.00921 0.00000 0.01908 0.01904 1.76100 D58 0.07704 -0.00182 0.00000 -0.01132 -0.01155 0.06549 D59 -2.72275 0.00402 0.00000 0.02523 0.02516 -2.69759 D60 -3.13483 -0.00055 0.00000 0.02729 0.02724 -3.10758 D61 0.55378 -0.00370 0.00000 -0.00217 -0.00230 0.55148 D62 0.58137 -0.00260 0.00000 -0.00196 -0.00209 0.57928 D63 -1.85467 0.00644 0.00000 0.00162 0.00154 -1.85312 D64 2.76360 -0.00460 0.00000 -0.02878 -0.02905 2.73456 D65 -0.03619 0.00125 0.00000 0.00778 0.00767 -0.02852 D66 -0.44827 -0.00332 0.00000 0.00984 0.00975 -0.43852 D67 0.95419 0.00107 0.00000 0.00181 0.00181 0.95600 D68 0.98177 0.00217 0.00000 0.00202 0.00202 0.98380 D69 -1.45426 0.01121 0.00000 0.00560 0.00565 -1.44861 D70 -3.11918 0.00018 0.00000 -0.02480 -0.02494 3.13907 D71 0.36422 0.00602 0.00000 0.01176 0.01178 0.37599 D72 -0.04786 0.00145 0.00000 0.01382 0.01386 -0.03400 D73 1.09449 -0.00507 0.00000 -0.00319 -0.00323 1.09126 D74 -2.04293 -0.00751 0.00000 -0.00122 -0.00123 -2.04416 D75 0.71305 -0.00553 0.00000 -0.00539 -0.00547 0.70758 D76 -2.42437 -0.00797 0.00000 -0.00342 -0.00347 -2.42784 D77 -1.27637 0.00499 0.00000 0.01906 0.01899 -1.25738 D78 1.86939 0.00255 0.00000 0.02104 0.02099 1.89038 D79 3.03078 0.00117 0.00000 -0.00284 -0.00280 3.02798 D80 -0.10665 -0.00127 0.00000 -0.00086 -0.00080 -0.10745 D81 0.92741 0.01261 0.00000 0.02667 0.02622 0.95363 D82 -2.21002 0.01018 0.00000 0.02864 0.02822 -2.18179 D83 0.00609 -0.00140 0.00000 0.02879 0.02939 0.03548 D84 -3.13134 -0.00384 0.00000 0.03076 0.03139 -3.09995 D85 -0.34364 0.01242 0.00000 0.01077 0.01072 -0.33292 D86 2.50024 0.00859 0.00000 0.00439 0.00434 2.50457 D87 1.44577 0.00365 0.00000 -0.01618 -0.01628 1.42949 D88 -1.99354 -0.00018 0.00000 -0.02256 -0.02266 -2.01621 D89 -2.79165 0.00302 0.00000 -0.00314 -0.00329 -2.79495 D90 0.05222 -0.00081 0.00000 -0.00952 -0.00968 0.04254 D91 -0.61125 -0.01005 0.00000 -0.02977 -0.02945 -0.64071 D92 2.23262 -0.01388 0.00000 -0.03615 -0.03584 2.19678 D93 -0.93990 0.00171 0.00000 -0.00129 -0.00144 -0.94134 D94 2.20044 0.00079 0.00000 -0.00666 -0.00681 2.19363 D95 -0.61270 0.00369 0.00000 -0.00185 -0.00196 -0.61467 D96 2.52764 0.00278 0.00000 -0.00722 -0.00733 2.52031 D97 3.12507 0.00373 0.00000 0.02309 0.02322 -3.13490 D98 -0.01778 0.00281 0.00000 0.01772 0.01785 0.00007 D99 1.43660 -0.00913 0.00000 -0.00724 -0.00727 1.42933 D100 -1.70624 -0.01005 0.00000 -0.01261 -0.01264 -1.71888 D101 -0.70925 -0.01278 0.00000 -0.03735 -0.03662 -0.74587 D102 2.43109 -0.01370 0.00000 -0.04272 -0.04198 2.38911 D103 0.10579 0.00311 0.00000 -0.04364 -0.04407 0.06171 D104 -3.03705 0.00219 0.00000 -0.04900 -0.04944 -3.08650 D105 -2.55396 -0.00586 0.00000 -0.00138 -0.00161 -2.55557 D106 0.04441 -0.01141 0.00000 0.00875 0.00892 0.05333 D107 0.05242 -0.00084 0.00000 -0.00982 -0.00993 0.04249 D108 2.65079 -0.00639 0.00000 0.00031 0.00060 2.65139 D109 1.74883 0.00788 0.00000 0.01182 0.01169 1.76052 D110 -1.93598 0.00233 0.00000 0.02194 0.02221 -1.91377 D111 -2.42981 0.01516 0.00000 0.04561 0.04481 -2.38500 D112 0.16856 0.00961 0.00000 0.05573 0.05534 0.22389 D113 0.09578 0.00321 0.00000 0.01166 0.01170 0.10748 D114 -3.04183 0.00071 0.00000 0.01346 0.01348 -3.02835 D115 -0.04850 -0.00409 0.00000 -0.01860 -0.01869 -0.06719 D116 3.09187 -0.00494 0.00000 -0.02381 -0.02368 3.06819 D117 0.02600 -0.00104 0.00000 -0.01726 -0.01722 0.00877 D118 0.94977 -0.00877 0.00000 0.00938 0.00946 0.95922 D119 -2.01376 -0.01038 0.00000 -0.00881 -0.00855 -2.02231 D120 2.10293 -0.00311 0.00000 -0.00360 -0.00345 2.09948 D121 -0.95452 0.00879 0.00000 -0.02038 -0.02046 -0.97497 D122 -0.03075 0.00106 0.00000 0.00626 0.00622 -0.02452 D123 -2.99428 -0.00055 0.00000 -0.01193 -0.01178 -3.00606 D124 1.12242 0.00673 0.00000 -0.00672 -0.00668 1.11574 D125 2.04730 0.01050 0.00000 -0.02155 -0.02164 2.02567 D126 2.97107 0.00277 0.00000 0.00509 0.00504 2.97612 D127 0.00754 0.00116 0.00000 -0.01310 -0.01296 -0.00542 D128 -2.15895 0.00843 0.00000 -0.00789 -0.00786 -2.16681 D129 -2.06989 0.00265 0.00000 -0.02414 -0.02423 -2.09412 D130 -1.14612 -0.00508 0.00000 0.00250 0.00245 -1.14367 D131 2.17354 -0.00669 0.00000 -0.01569 -0.01556 2.15798 D132 0.00705 0.00058 0.00000 -0.01048 -0.01046 -0.00341 Item Value Threshold Converged? Maximum Force 0.072026 0.000450 NO RMS Force 0.013927 0.000300 NO Maximum Displacement 0.074391 0.001800 NO RMS Displacement 0.016104 0.001200 NO Predicted change in Energy=-2.326857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385486 0.804116 -0.238568 2 1 0 1.954433 1.331855 -1.021834 3 6 0 1.396774 -0.591066 -0.236490 4 1 0 1.972008 -1.113665 -1.018302 5 6 0 0.543479 -1.298525 0.585002 6 1 0 0.412579 -2.377773 0.436710 7 6 0 0.525254 1.506741 0.580246 8 1 0 0.398121 2.588931 0.431326 9 6 0 -1.480237 -0.841156 -0.024997 10 1 0 -2.445037 -1.279667 0.182934 11 6 0 -1.446669 0.631800 -0.078614 12 1 0 -2.437962 0.794054 0.332788 13 6 0 -1.786899 -1.345736 -1.418933 14 6 0 -1.823619 1.053594 -1.482483 15 8 0 -1.908555 2.201889 -1.947628 16 8 0 -1.797087 -2.516196 -1.835490 17 8 0 -2.084488 -0.172690 -2.274118 18 6 0 0.115432 -0.752224 1.947594 19 1 0 0.849024 -1.165512 2.629506 20 1 0 -0.870750 -1.131154 2.177174 21 6 0 0.111328 0.965880 1.947845 22 1 0 0.842790 1.370095 2.637155 23 1 0 -0.872651 1.354326 2.173066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102594 0.000000 3 C 1.395229 2.150668 0.000000 4 H 2.151715 2.445585 1.102377 0.000000 5 C 2.410050 3.389927 1.379659 2.155331 0.000000 6 H 3.395139 4.273874 2.148060 2.479284 1.097225 7 C 1.379904 2.154019 2.414000 3.393373 2.805329 8 H 2.146908 2.472655 3.399363 4.276419 3.893207 9 C 3.311329 4.184808 2.895594 3.602626 2.162570 10 H 4.380950 5.256125 3.925506 4.580482 3.015501 11 C 2.841897 3.598226 3.099272 3.951837 2.850829 12 H 3.865916 4.627890 4.116775 4.991260 3.651232 13 C 4.009882 4.617872 3.479005 3.787314 3.073866 14 C 3.450784 3.816189 3.824700 4.395368 3.925571 15 O 3.965521 4.066538 4.653363 5.187997 4.967855 16 O 4.868614 5.435387 4.057545 4.103775 3.580469 17 O 4.139846 4.488290 4.055385 4.349444 4.043301 18 C 2.968929 4.067285 2.537328 3.517678 1.529159 19 H 3.520380 4.559720 2.973878 3.817104 2.071484 20 H 3.830363 4.927649 3.355463 4.276991 2.136134 21 C 2.535754 3.514252 2.974520 4.072428 2.677989 22 H 2.980711 3.824318 3.522908 4.561421 3.379711 23 H 3.349312 4.266180 3.839374 4.936384 3.400733 6 7 8 9 10 6 H 0.000000 7 C 3.888798 0.000000 8 H 4.966729 1.099762 0.000000 9 C 2.481353 3.146575 3.937253 0.000000 10 H 3.071841 4.092012 4.807422 1.079985 0.000000 11 C 3.574897 2.255681 2.737454 1.474314 2.172292 12 H 4.265779 3.057746 3.357777 1.928513 2.079141 13 C 3.057158 4.180837 4.866147 1.513837 1.733057 14 C 4.523070 3.158702 3.309993 2.415006 2.933237 15 O 5.660922 3.577263 3.336163 3.624926 4.116836 16 O 3.172487 5.235749 6.001644 2.486773 2.454155 17 O 4.294918 4.216472 4.594489 2.422915 2.718915 18 C 2.239080 2.672175 3.679987 2.538736 3.154081 19 H 2.543308 3.383080 4.373918 3.546413 4.104825 20 H 2.496038 3.384893 4.300821 2.303287 2.545080 21 C 3.681616 1.527807 2.239727 3.112967 3.833067 22 H 4.367328 2.085755 2.559096 4.168110 4.884082 23 H 4.312228 2.124722 2.484506 3.165561 3.656630 11 12 13 14 15 11 C 0.000000 12 H 1.085468 0.000000 13 C 2.413060 2.840971 0.000000 14 C 1.513555 1.933905 2.400453 0.000000 15 O 2.484297 2.731771 3.588866 1.241835 0.000000 16 O 3.622056 4.008730 1.242417 3.587300 4.720734 17 O 2.423686 2.802767 1.481870 1.482738 2.403366 18 C 2.908814 3.393876 3.912113 4.334319 5.291131 19 H 3.979252 4.463081 4.834298 5.382927 6.316153 20 H 2.920320 3.092627 3.717172 4.367399 5.403722 21 C 2.577887 3.022716 4.503558 3.939399 4.558767 22 H 3.627961 4.050342 5.544624 4.917451 5.411287 23 H 2.433434 2.480066 4.585700 3.789171 4.332618 16 17 18 19 20 16 O 0.000000 17 O 2.401462 0.000000 18 C 4.591410 4.795661 0.000000 19 H 5.363063 5.799717 1.083499 0.000000 20 H 4.344873 4.712305 1.081133 1.778597 0.000000 21 C 5.484572 4.893151 1.718109 2.356203 2.326934 22 H 6.486660 5.921972 2.347079 2.535626 3.066602 23 H 5.648366 4.855695 2.337669 3.085788 2.485484 21 22 23 21 C 0.000000 22 H 1.083317 0.000000 23 H 1.081586 1.777179 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 -1.518410 0.650297 1.457037 2 1 0 -1.389174 1.224827 2.389199 3 6 0 -1.322038 -0.730491 1.496118 4 1 0 -1.043435 -1.195271 2.456116 5 6 0 -1.266667 -1.464734 0.329379 6 1 0 -0.912198 -2.502838 0.353761 7 6 0 -1.664013 1.311304 0.254537 8 1 0 -1.629625 2.410309 0.232619 9 6 0 0.444807 -0.773630 -0.797538 10 1 0 0.988054 -1.155979 -1.649042 11 6 0 0.245738 0.686936 -0.770700 12 1 0 0.567283 0.875241 -1.790206 13 6 0 1.752345 -1.073049 -0.095829 14 6 0 1.470399 1.310442 -0.136432 15 8 0 1.701547 2.511118 0.080601 16 8 0 2.239722 -2.177360 0.198385 17 8 0 2.408118 0.218106 0.218525 18 6 0 -2.075335 -1.061209 -0.904132 19 1 0 -3.000526 -1.614296 -0.794192 20 1 0 -1.542867 -1.385645 -1.787347 21 6 0 -2.325664 0.638031 -0.946760 22 1 0 -3.375239 0.892572 -0.862042 23 1 0 -1.904338 1.072783 -1.843032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1427858 0.7728293 0.5868573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 456.6854403743 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=895364. SCF Done: E(RAM1) = 0.120466400323 A.U. after 15 cycles Convg = 0.9826D-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 0.010478174 -0.030939281 -0.019705005 2 1 0.001879389 0.001326501 0.000853213 3 6 0.009919504 0.032561435 -0.021476942 4 1 0.002133524 -0.001437677 0.001195280 5 6 -0.072125671 0.000346664 0.033603329 6 1 0.002551468 -0.004896540 0.002955116 7 6 -0.063555095 -0.019667168 0.031718580 8 1 -0.004169484 0.000607047 -0.000060155 9 6 0.035778842 0.029417369 -0.068065728 10 1 -0.010405060 -0.018568475 0.067994718 11 6 -0.009803408 -0.031406620 -0.036279851 12 1 -0.006014555 0.039046608 0.046219379 13 6 0.036585802 0.017390851 -0.041861098 14 6 0.028613452 -0.013260448 -0.021658558 15 8 -0.004392083 -0.060672264 0.003364893 16 8 -0.008420112 0.058098977 -0.000733642 17 8 0.014477898 0.001265481 0.043031072 18 6 0.025599368 0.067643928 -0.041083442 19 1 0.013796711 0.004317495 0.022457419 20 1 -0.019533091 -0.000199384 0.011370328 21 6 0.022873136 -0.067320138 -0.044760372 22 1 0.014073419 -0.003067403 0.020983509 23 1 -0.020342128 -0.000586959 0.009937957 ------------------------------------------------------------------- Cartesian Forces: Max 0.072125671 RMS 0.030288777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059693436 RMS 0.011888323 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 1 2 3 Eigenvalues --- -0.03735 -0.00688 -0.00544 0.00126 0.00141 Eigenvalues --- 0.00283 0.00466 0.00499 0.00637 0.00805 Eigenvalues --- 0.01028 0.01293 0.01449 0.01518 0.01618 Eigenvalues --- 0.01746 0.01813 0.01940 0.01998 0.02068 Eigenvalues --- 0.02111 0.02449 0.02586 0.02683 0.02691 Eigenvalues --- 0.03038 0.03312 0.04102 0.04379 0.04877 Eigenvalues --- 0.05161 0.05276 0.06617 0.06990 0.07588 Eigenvalues --- 0.09512 0.10076 0.11367 0.11459 0.11634 Eigenvalues --- 0.13366 0.14076 0.19153 0.19825 0.21178 Eigenvalues --- 0.25018 0.25867 0.26924 0.28944 0.29941 Eigenvalues --- 0.30910 0.33780 0.35418 0.35833 0.36008 Eigenvalues --- 0.40856 0.41246 0.41304 0.51140 0.54936 Eigenvalues --- 0.60262 0.92596 0.935651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.44164 0.41447 0.27348 0.20186 0.16818 D35 D118 D25 D16 D84 1 -0.13306 0.13133 0.12908 0.12845 0.12768 RFO step: Lambda0=2.347288252D-02 Lambda=-1.12419601D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.01685080 RMS(Int)= 0.00038969 Iteration 2 RMS(Cart)= 0.00026862 RMS(Int)= 0.00025162 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08360 0.00100 0.00000 0.00042 0.00042 2.08402 R2 2.63660 -0.03259 0.00000 -0.00040 -0.00023 2.63637 R3 2.60764 0.01792 0.00000 0.00197 0.00196 2.60960 R4 2.08319 0.00095 0.00000 -0.00005 -0.00005 2.08314 R5 2.60718 0.01823 0.00000 -0.00337 -0.00319 2.60399 R6 2.07346 -0.00129 0.00000 -0.00126 -0.00114 2.07232 R7 4.08667 -0.02250 0.00000 0.08379 0.08356 4.17022 R8 2.88969 -0.01165 0.00000 -0.01249 -0.01242 2.87727 R9 4.68908 -0.00424 0.00000 0.05158 0.05150 4.74058 R10 2.07825 0.00413 0.00000 0.00157 0.00168 2.07993 R11 4.26262 -0.02202 0.00000 -0.01757 -0.01762 4.24500 R12 2.88714 -0.01367 0.00000 -0.00898 -0.00906 2.87808 R13 5.17304 -0.01258 0.00000 -0.02392 -0.02409 5.14895 R14 2.04088 0.02017 0.00000 0.00702 0.00695 2.04783 R15 2.78605 -0.04533 0.00000 -0.02778 -0.02671 2.75934 R16 2.86074 -0.01352 0.00000 -0.01067 -0.01049 2.85025 R17 4.79752 -0.00427 0.00000 0.03169 0.03167 4.82918 R18 4.35258 0.00617 0.00000 0.01181 0.01175 4.36433 R19 3.27500 0.01943 0.00000 0.04507 0.04520 3.32020 R20 2.05124 0.02885 0.00000 0.01069 0.01069 2.06192 R21 2.86020 -0.01679 0.00000 -0.00158 -0.00139 2.85882 R22 4.87150 -0.00527 0.00000 0.00032 0.00028 4.87178 R23 4.59852 0.00117 0.00000 0.00919 0.00921 4.60773 R24 2.34783 -0.05442 0.00000 -0.01258 -0.01258 2.33525 R25 2.80033 -0.05202 0.00000 -0.00562 -0.00623 2.79410 R26 2.34673 -0.05706 0.00000 -0.00904 -0.00904 2.33769 R27 2.80197 -0.05274 0.00000 -0.04964 -0.05026 2.75171 R28 2.04752 0.02183 0.00000 0.01226 0.01226 2.05978 R29 2.04305 0.01234 0.00000 0.01128 0.01182 2.05487 R30 3.24676 -0.05969 0.00000 -0.06790 -0.06838 3.17837 R31 2.04717 0.02171 0.00000 0.01134 0.01134 2.05851 R32 2.04390 0.01504 0.00000 0.01084 0.01142 2.05532 A1 2.06633 0.00281 0.00000 0.00141 0.00146 2.06779 A2 2.09382 0.00100 0.00000 0.00123 0.00125 2.09507 A3 2.10985 -0.00348 0.00000 -0.00195 -0.00202 2.10783 A4 2.06828 0.00358 0.00000 0.00215 0.00208 2.07036 A5 2.10441 -0.00476 0.00000 -0.00697 -0.00684 2.09756 A6 2.09662 0.00160 0.00000 0.00438 0.00433 2.10095 A7 2.09173 -0.00851 0.00000 0.00113 0.00088 2.09261 A8 1.87797 -0.00892 0.00000 -0.01405 -0.01394 1.86403 A9 2.11824 -0.00475 0.00000 0.00296 0.00247 2.12071 A10 2.02466 0.01148 0.00000 0.00919 0.00900 2.03366 A11 2.08606 -0.00637 0.00000 -0.00463 -0.00456 2.08149 A12 1.74584 -0.00442 0.00000 0.00449 0.00456 1.75040 A13 2.11742 -0.00271 0.00000 -0.00461 -0.00478 2.11263 A14 2.02444 0.00734 0.00000 0.00702 0.00710 2.03155 A15 2.34034 -0.01333 0.00000 -0.00998 -0.00979 2.33055 A16 1.77241 0.00750 0.00000 -0.00718 -0.00732 1.76508 A17 1.95930 0.00043 0.00000 -0.01824 -0.01811 1.94119 A18 0.99567 -0.00022 0.00000 -0.01042 -0.01026 0.98541 A19 1.97598 -0.01082 0.00000 -0.00457 -0.00450 1.97148 A20 2.22445 0.00730 0.00000 -0.01231 -0.01239 2.21206 A21 1.69053 0.00139 0.00000 -0.00804 -0.00779 1.68275 A22 0.92437 0.00163 0.00000 -0.00877 -0.00872 0.91566 A23 1.09536 0.00228 0.00000 -0.00893 -0.00881 1.08655 A24 2.01862 0.00086 0.00000 0.01276 0.01270 2.03132 A25 1.43132 0.01130 0.00000 0.02829 0.02842 1.45974 A26 2.01100 -0.00725 0.00000 0.00194 0.00208 2.01308 A27 1.57199 -0.01031 0.00000 0.00263 0.00267 1.57466 A28 1.87982 -0.00660 0.00000 -0.00267 -0.00336 1.87646 A29 1.54974 0.00102 0.00000 -0.00899 -0.00919 1.54055 A30 1.72595 -0.00042 0.00000 -0.00749 -0.00772 1.71823 A31 2.59530 0.00038 0.00000 -0.02354 -0.02379 2.57151 A32 2.67257 0.00715 0.00000 0.00481 0.00421 2.67678 A33 1.97883 -0.00095 0.00000 0.00615 0.00602 1.98485 A34 2.25193 -0.01341 0.00000 -0.02737 -0.02745 2.22448 A35 1.96118 0.00126 0.00000 -0.02246 -0.02229 1.93890 A36 0.93769 0.00101 0.00000 0.00123 0.00133 0.93901 A37 2.37872 0.00057 0.00000 0.00902 0.00893 2.38766 A38 2.02413 -0.01378 0.00000 -0.03384 -0.03387 1.99026 A39 1.71265 0.00101 0.00000 -0.01807 -0.01775 1.69490 A40 0.86797 0.00182 0.00000 0.00296 0.00300 0.87097 A41 0.99606 0.00348 0.00000 0.00506 0.00519 1.00125 A42 1.68581 0.01035 0.00000 0.02501 0.02512 1.71093 A43 1.88229 -0.00307 0.00000 -0.00194 -0.00227 1.88002 A44 1.68570 -0.00384 0.00000 0.00069 0.00059 1.68629 A45 1.84249 -0.00442 0.00000 -0.00481 -0.00494 1.83755 A46 1.65333 0.00749 0.00000 0.02776 0.02766 1.68099 A47 1.80763 -0.00618 0.00000 -0.01074 -0.01067 1.79697 A48 1.39015 -0.01116 0.00000 -0.01702 -0.01679 1.37336 A49 2.57462 0.00146 0.00000 -0.01898 -0.01926 2.55535 A50 2.55758 0.00757 0.00000 0.00812 0.00801 2.56559 A51 2.24515 0.02363 0.00000 0.02862 0.02828 2.27343 A52 1.88412 0.00385 0.00000 -0.00282 -0.00215 1.88197 A53 2.15390 -0.02747 0.00000 -0.02582 -0.02616 2.12774 A54 2.24227 0.02321 0.00000 0.01239 0.01214 2.25441 A55 1.88446 0.00327 0.00000 0.00479 0.00529 1.88976 A56 2.15643 -0.02649 0.00000 -0.01719 -0.01744 2.13899 A57 1.88729 0.00227 0.00000 0.00056 0.00018 1.88747 A58 1.80803 0.00809 0.00000 -0.00323 -0.00332 1.80471 A59 1.89583 -0.00432 0.00000 0.00436 0.00435 1.90019 A60 1.93698 0.00829 0.00000 0.01270 0.01289 1.94987 A61 2.69333 0.00864 0.00000 0.01992 0.01988 2.71321 A62 1.60445 -0.00041 0.00000 -0.00039 -0.00031 1.60414 A63 1.92864 0.00174 0.00000 0.00748 0.00757 1.93622 A64 1.96380 -0.00826 0.00000 -0.01635 -0.01651 1.94729 A65 1.92653 -0.00463 0.00000 -0.00398 -0.00407 1.92246 A66 1.93182 0.00509 0.00000 0.00736 0.00749 1.93931 A67 1.82818 0.00774 0.00000 0.00202 0.00202 1.83020 A68 1.88151 -0.00207 0.00000 0.00199 0.00204 1.88355 A69 1.44218 0.00330 0.00000 0.00842 0.00862 1.45080 A70 2.84596 0.00414 0.00000 -0.00014 -0.00028 2.84567 A71 1.95153 -0.00751 0.00000 -0.01162 -0.01172 1.93981 A72 1.94051 -0.00354 0.00000 -0.00423 -0.00434 1.93617 A73 1.92599 0.00115 0.00000 0.00544 0.00545 1.93144 D1 -0.00191 0.00002 0.00000 -0.00524 -0.00529 -0.00719 D2 -2.96548 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0.00000 -0.00323 -0.00310 -2.49041 D21 -1.60606 0.00443 0.00000 -0.00969 -0.00965 -1.61571 D22 2.62637 0.00028 0.00000 -0.01858 -0.01861 2.60776 D23 0.50539 0.00366 0.00000 -0.02450 -0.02468 0.48070 D24 1.20510 -0.00289 0.00000 0.03430 0.03446 1.23956 D25 -0.84565 -0.00704 0.00000 0.02541 0.02550 -0.82015 D26 -2.96664 -0.00366 0.00000 0.01948 0.01943 -2.94721 D27 0.92768 0.00658 0.00000 0.00686 0.00682 0.93450 D28 3.03522 0.00901 0.00000 0.02782 0.02730 3.06251 D29 -1.21231 0.01041 0.00000 0.02218 0.02240 -1.18991 D30 2.54388 0.00190 0.00000 -0.00332 -0.00339 2.54049 D31 -0.51800 -0.00265 0.00000 -0.00821 -0.00814 -0.52614 D32 1.58813 -0.00430 0.00000 -0.01696 -0.01696 1.57117 D33 -2.64376 -0.00008 0.00000 -0.00879 -0.00872 -2.65248 D34 2.97647 0.00392 0.00000 -0.00058 -0.00049 2.97598 D35 -1.20058 0.00227 0.00000 -0.00934 -0.00932 -1.20990 D36 0.85071 0.00649 0.00000 -0.00116 -0.00107 0.84964 D37 -0.05623 0.00086 0.00000 0.00333 0.00334 -0.05290 D38 -0.02844 0.00158 0.00000 0.00284 0.00283 -0.02561 D39 -2.46084 0.01050 0.00000 0.01477 0.01471 -2.44613 D40 2.12684 -0.00048 0.00000 -0.02289 -0.02295 2.10389 D41 -0.63624 0.00518 0.00000 0.00767 0.00775 -0.62849 D42 -1.04624 0.00129 0.00000 0.00330 0.00331 -1.04293 D43 -0.13255 0.00005 0.00000 0.00572 0.00575 -0.12679 D44 -0.10475 0.00077 0.00000 0.00523 0.00525 -0.09950 D45 -2.53715 0.00968 0.00000 0.01715 0.01712 -2.52003 D46 2.05053 -0.00130 0.00000 -0.02051 -0.02054 2.02999 D47 -0.71255 0.00436 0.00000 0.01006 0.01017 -0.70238 D48 -1.12255 0.00047 0.00000 0.00569 0.00572 -1.11683 D49 2.60335 -0.01066 0.00000 -0.00707 -0.00705 2.59629 D50 2.63114 -0.00993 0.00000 -0.00756 -0.00756 2.62358 D51 0.19874 -0.00102 0.00000 0.00437 0.00432 0.20306 D52 -1.49676 -0.01200 0.00000 -0.03329 -0.03334 -1.53010 D53 2.02334 -0.00634 0.00000 -0.00273 -0.00264 2.02070 D54 1.61335 -0.01023 0.00000 -0.00710 -0.00709 1.60626 D55 -2.11758 -0.00051 0.00000 0.02830 0.02830 -2.08928 D56 -2.08979 0.00022 0.00000 0.02781 0.02780 -2.06199 D57 1.76100 0.00913 0.00000 0.03974 0.03967 1.80067 D58 0.06549 -0.00185 0.00000 0.00208 0.00202 0.06751 D59 -2.69759 0.00381 0.00000 0.03264 0.03272 -2.66487 D60 -3.10758 -0.00008 0.00000 0.02827 0.02827 -3.07931 D61 0.55148 -0.00319 0.00000 -0.00739 -0.00735 0.54413 D62 0.57928 -0.00246 0.00000 -0.00788 -0.00786 0.57142 D63 -1.85312 0.00645 0.00000 0.00404 0.00402 -1.84910 D64 2.73456 -0.00453 0.00000 -0.03362 -0.03364 2.70092 D65 -0.02852 0.00113 0.00000 -0.00306 -0.00294 -0.03146 D66 -0.43852 -0.00276 0.00000 -0.00743 -0.00738 -0.44590 D67 0.95600 0.00100 0.00000 -0.00880 -0.00862 0.94738 D68 0.98380 0.00172 0.00000 -0.00929 -0.00913 0.97467 D69 -1.44861 0.01063 0.00000 0.00263 0.00275 -1.44585 D70 3.13907 -0.00034 0.00000 -0.03503 -0.03491 3.10417 D71 0.37599 0.00532 0.00000 -0.00447 -0.00421 0.37179 D72 -0.03400 0.00142 0.00000 -0.00884 -0.00865 -0.04265 D73 1.09126 -0.00452 0.00000 0.00262 0.00278 1.09404 D74 -2.04416 -0.00660 0.00000 0.00606 0.00633 -2.03783 D75 0.70758 -0.00517 0.00000 0.00324 0.00328 0.71087 D76 -2.42784 -0.00725 0.00000 0.00668 0.00684 -2.42101 D77 -1.25738 0.00512 0.00000 0.00502 0.00506 -1.25232 D78 1.89038 0.00304 0.00000 0.00845 0.00861 1.89899 D79 3.02798 0.00092 0.00000 -0.01652 -0.01653 3.01145 D80 -0.10745 -0.00116 0.00000 -0.01308 -0.01297 -0.12042 D81 0.95363 0.01161 0.00000 0.03961 0.03870 0.99233 D82 -2.18179 0.00954 0.00000 0.04305 0.04225 -2.13954 D83 0.03548 -0.00027 0.00000 0.06690 0.06762 0.10310 D84 -3.09995 -0.00235 0.00000 0.07034 0.07118 -3.02877 D85 -0.33292 0.01127 0.00000 -0.00954 -0.00976 -0.34268 D86 2.50457 0.00778 0.00000 0.00547 0.00561 2.51019 D87 1.42949 0.00269 0.00000 -0.01971 -0.01999 1.40950 D88 -2.01621 -0.00080 0.00000 -0.00470 -0.00461 -2.02082 D89 -2.79495 0.00255 0.00000 -0.00957 -0.00999 -2.80493 D90 0.04254 -0.00093 0.00000 0.00545 0.00539 0.04793 D91 -0.64071 -0.00954 0.00000 -0.05799 -0.05750 -0.69821 D92 2.19678 -0.01302 0.00000 -0.04298 -0.04213 2.15466 D93 -0.94134 0.00149 0.00000 0.00309 0.00311 -0.93823 D94 2.19363 0.00052 0.00000 0.00099 0.00112 2.19476 D95 -0.61467 0.00344 0.00000 0.00858 0.00874 -0.60593 D96 2.52031 0.00247 0.00000 0.00648 0.00676 2.52706 D97 -3.13490 0.00410 0.00000 0.01216 0.01217 -3.12273 D98 0.00007 0.00313 0.00000 0.01006 0.01019 0.01026 D99 1.42933 -0.00898 0.00000 -0.02344 -0.02358 1.40575 D100 -1.71888 -0.00995 0.00000 -0.02554 -0.02556 -1.74444 D101 -0.74587 -0.01179 0.00000 -0.03180 -0.03106 -0.77693 D102 2.38911 -0.01276 0.00000 -0.03390 -0.03304 2.35606 D103 0.06171 0.00170 0.00000 -0.03289 -0.03359 0.02812 D104 -3.08650 0.00074 0.00000 -0.03499 -0.03558 -3.12207 D105 -2.55557 -0.00537 0.00000 -0.00574 -0.00574 -2.56131 D106 0.05333 -0.01029 0.00000 -0.02738 -0.02720 0.02613 D107 0.04249 -0.00096 0.00000 0.00567 0.00564 0.04813 D108 2.65139 -0.00588 0.00000 -0.01597 -0.01583 2.63556 D109 1.76052 0.00785 0.00000 0.03022 0.03023 1.79075 D110 -1.91377 0.00294 0.00000 0.00858 0.00877 -1.90500 D111 -2.38500 0.01422 0.00000 0.04697 0.04628 -2.33873 D112 0.22389 0.00931 0.00000 0.02533 0.02481 0.24871 D113 0.10748 0.00339 0.00000 0.01964 0.01969 0.12717 D114 -3.02835 0.00123 0.00000 0.02263 0.02266 -3.00569 D115 -0.06719 -0.00431 0.00000 -0.01843 -0.01848 -0.08566 D116 3.06819 -0.00500 0.00000 -0.02027 -0.02017 3.04802 D117 0.00877 -0.00104 0.00000 0.02205 0.02206 0.03084 D118 0.95922 -0.00790 0.00000 0.01682 0.01690 0.97613 D119 -2.02231 -0.00923 0.00000 0.02207 0.02213 -2.00018 D120 2.09948 -0.00259 0.00000 0.02665 0.02674 2.12622 D121 -0.97497 0.00778 0.00000 0.00236 0.00236 -0.97261 D122 -0.02452 0.00092 0.00000 -0.00286 -0.00280 -0.02733 D123 -3.00606 -0.00041 0.00000 0.00239 0.00242 -3.00363 D124 1.11574 0.00623 0.00000 0.00697 0.00703 1.12277 D125 2.02567 0.00924 0.00000 0.01599 0.01578 2.04145 D126 2.97612 0.00238 0.00000 0.01076 0.01062 2.98674 D127 -0.00542 0.00105 0.00000 0.01601 0.01585 0.01043 D128 -2.16681 0.00769 0.00000 0.02059 0.02045 -2.14636 D129 -2.09412 0.00203 0.00000 0.01087 0.01078 -2.08334 D130 -1.14367 -0.00483 0.00000 0.00564 0.00562 -1.13805 D131 2.15798 -0.00616 0.00000 0.01089 0.01084 2.16882 D132 -0.00341 0.00048 0.00000 0.01547 0.01545 0.01204 Item Value Threshold Converged? Maximum Force 0.059693 0.000450 NO RMS Force 0.011888 0.000300 NO Maximum Displacement 0.079794 0.001800 NO RMS Displacement 0.016938 0.001200 NO Predicted change in Energy=-2.159603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365637 0.798950 -0.249273 2 1 0 1.920159 1.330445 -1.040611 3 6 0 1.397540 -0.595734 -0.236670 4 1 0 1.969470 -1.117969 -1.021106 5 6 0 0.561210 -1.300259 0.601779 6 1 0 0.417785 -2.377124 0.452200 7 6 0 0.503875 1.493386 0.576634 8 1 0 0.370478 2.575626 0.427001 9 6 0 -1.504541 -0.836251 -0.020533 10 1 0 -2.467644 -1.282995 0.196676 11 6 0 -1.462583 0.622421 -0.071896 12 1 0 -2.447816 0.818323 0.354117 13 6 0 -1.777982 -1.331962 -1.418542 14 6 0 -1.805209 1.043417 -1.483986 15 8 0 -1.866330 2.180554 -1.967183 16 8 0 -1.777131 -2.481207 -1.872785 17 8 0 -2.064115 -0.156040 -2.267958 18 6 0 0.123518 -0.736454 1.946701 19 1 0 0.866412 -1.131009 2.639889 20 1 0 -0.867772 -1.116648 2.181674 21 6 0 0.113068 0.945430 1.942864 22 1 0 0.859938 1.344558 2.628062 23 1 0 -0.875214 1.328457 2.186833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102814 0.000000 3 C 1.395106 2.151655 0.000000 4 H 2.152886 2.448988 1.102349 0.000000 5 C 2.403762 3.385970 1.377970 2.156428 0.000000 6 H 3.387910 4.269858 2.146582 2.482706 1.096623 7 C 1.380941 2.155897 2.413405 3.394100 2.794347 8 H 2.145756 2.471007 3.398947 4.277433 3.884510 9 C 3.311212 4.178960 2.920041 3.626192 2.206786 10 H 4.384907 5.254880 3.949653 4.604150 3.055873 11 C 2.839270 3.589241 3.113094 3.963451 2.871633 12 H 3.860943 4.613756 4.139487 5.015264 3.688355 13 C 3.973703 4.572471 3.467390 3.774538 3.091039 14 C 3.411531 3.762623 3.807915 4.374248 3.929781 15 O 3.912245 3.989827 4.621179 5.146715 4.960704 16 O 4.824127 5.375049 4.038615 4.076860 3.603601 17 O 4.092713 4.426111 4.037638 4.330099 4.054253 18 C 2.953409 4.052657 2.531807 3.515817 1.522585 19 H 3.510159 4.551397 2.973753 3.823583 2.067773 20 H 3.816691 4.913649 3.354307 4.278754 2.138169 21 C 2.529002 3.509265 2.962334 4.060660 2.653764 22 H 2.971948 3.818826 3.501492 4.539992 3.345164 23 H 3.352074 4.269720 3.839439 4.936405 3.389079 6 7 8 9 10 6 H 0.000000 7 C 3.873467 0.000000 8 H 4.953041 1.100649 0.000000 9 C 2.508606 3.133297 3.918787 0.000000 10 H 3.096467 4.084432 4.795513 1.083663 0.000000 11 C 3.578789 2.246358 2.724705 1.460179 2.170919 12 H 4.293270 3.036067 3.322079 1.941068 2.107301 13 C 3.068131 4.143693 4.826091 1.508287 1.756975 14 C 4.515598 3.127378 3.276148 2.401093 2.945444 15 O 5.642962 3.544161 3.300229 3.608525 4.127958 16 O 3.199069 5.196155 5.955904 2.492192 2.489013 17 O 4.300268 4.172156 4.544453 2.413863 2.739942 18 C 2.238733 2.644607 3.652445 2.555494 3.174180 19 H 2.557353 3.357961 4.345338 3.575772 4.136220 20 H 2.496504 3.357059 4.271420 2.309504 2.554893 21 C 3.654354 1.523013 2.240901 3.105797 3.830813 22 H 4.333682 2.087412 2.569002 4.166743 4.887584 23 H 4.290936 2.126459 2.490820 3.155072 3.649143 11 12 13 14 15 11 C 0.000000 12 H 1.091123 0.000000 13 C 2.394274 2.866134 0.000000 14 C 1.512822 1.960161 2.376437 0.000000 15 O 2.486545 2.753586 3.556203 1.237051 0.000000 16 O 3.602034 4.036806 1.235759 3.546114 4.663569 17 O 2.406353 2.823453 1.478572 1.456140 2.364161 18 C 2.904650 3.400797 3.910907 4.319438 5.271331 19 H 3.981521 4.473115 4.848099 5.373270 6.297574 20 H 2.908047 3.095257 3.719730 4.356803 5.392743 21 C 2.578036 3.016356 4.479022 3.928446 4.553243 22 H 3.633918 4.048332 5.522444 4.909443 5.408115 23 H 2.438308 2.468231 4.570728 3.797506 4.354794 16 17 18 19 20 16 O 0.000000 17 O 2.375904 0.000000 18 C 4.609241 4.783929 0.000000 19 H 5.401442 5.798751 1.089988 0.000000 20 H 4.373509 4.706722 1.087389 1.793756 0.000000 21 C 5.465699 4.866661 1.681921 2.316240 2.295919 22 H 6.469021 5.896855 2.310234 2.475604 3.040030 23 H 5.639813 4.843799 2.306293 3.047539 2.445122 21 22 23 21 C 0.000000 22 H 1.089318 0.000000 23 H 1.087626 1.790445 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 -1.476256 0.665894 1.455397 2 1 0 -1.317751 1.246031 2.379797 3 6 0 -1.316022 -0.719140 1.503603 4 1 0 -1.030144 -1.184652 2.461071 5 6 0 -1.302929 -1.455950 0.339240 6 1 0 -0.950874 -2.494429 0.353459 7 6 0 -1.628232 1.317883 0.247584 8 1 0 -1.577403 2.416997 0.219405 9 6 0 0.441788 -0.774225 -0.827428 10 1 0 0.966488 -1.173110 -1.687607 11 6 0 0.253778 0.673457 -0.795908 12 1 0 0.549051 0.887911 -1.824194 13 6 0 1.732247 -1.080074 -0.109026 14 6 0 1.474595 1.282126 -0.141876 15 8 0 1.720291 2.469880 0.101372 16 8 0 2.228135 -2.164559 0.215145 17 8 0 2.392675 0.205607 0.202477 18 6 0 -2.100718 -1.025243 -0.883990 19 1 0 -3.047953 -1.551443 -0.765955 20 1 0 -1.580058 -1.358294 -1.778643 21 6 0 -2.320656 0.641646 -0.928350 22 1 0 -3.372853 0.902143 -0.820473 23 1 0 -1.912867 1.063183 -1.844290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1574535 0.7751740 0.5929829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7666834250 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=895364. SCF Done: E(RAM1) = 0.992174471975E-01 A.U. after 16 cycles Convg = 0.4817D-08 -V/T = 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008820935 -0.024010135 -0.017356521 2 1 0.001425514 0.001237524 0.000753568 3 6 0.007231942 0.025869810 -0.019184907 4 1 0.001832375 -0.001312165 0.001191139 5 6 -0.063403292 0.000839223 0.028479244 6 1 0.002284617 -0.004939378 0.003353617 7 6 -0.056121295 -0.017937683 0.027524164 8 1 -0.004267477 -0.000034760 0.000441936 9 6 0.028061864 0.022815051 -0.063988743 10 1 -0.006863529 -0.017473489 0.064733240 11 6 -0.015091704 -0.025026827 -0.032079851 12 1 -0.000305992 0.037550871 0.042576254 13 6 0.035582190 0.019599191 -0.039063575 14 6 0.028383204 -0.012917778 -0.017426118 15 8 -0.005241010 -0.047840650 0.002248626 16 8 -0.008204411 0.046050019 -0.000619572 17 8 0.012733179 -0.002828774 0.034843271 18 6 0.023165287 0.061474187 -0.035350640 19 1 0.010254826 0.003694564 0.019982473 20 1 -0.015254774 -0.000723929 0.010543282 21 6 0.019995257 -0.061428797 -0.039467961 22 1 0.011143801 -0.002366849 0.018205308 23 1 -0.016161507 -0.000289225 0.009661765 ------------------------------------------------------------------- Cartesian Forces: Max 0.064733240 RMS 0.026797161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052975636 RMS 0.010111942 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 Eigenvalues --- -0.03857 -0.00655 -0.00565 0.00127 0.00141 Eigenvalues --- 0.00283 0.00467 0.00502 0.00703 0.00804 Eigenvalues --- 0.01034 0.01321 0.01463 0.01508 0.01572 Eigenvalues --- 0.01740 0.01920 0.01960 0.01999 0.02067 Eigenvalues --- 0.02206 0.02443 0.02633 0.02682 0.02852 Eigenvalues --- 0.03025 0.03306 0.04095 0.04374 0.04867 Eigenvalues --- 0.05152 0.05324 0.06643 0.07280 0.07582 Eigenvalues --- 0.09502 0.10092 0.11363 0.11458 0.11632 Eigenvalues --- 0.13415 0.14164 0.19142 0.19822 0.21254 Eigenvalues --- 0.25029 0.25908 0.26878 0.28935 0.29919 Eigenvalues --- 0.30942 0.33823 0.35426 0.35833 0.36001 Eigenvalues --- 0.40857 0.41244 0.41298 0.51152 0.54929 Eigenvalues --- 0.60253 0.92607 0.936471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.42447 0.41685 0.27359 0.19598 0.16240 D35 D84 D118 D83 D16 1 -0.13420 0.13396 0.12713 0.12452 0.12443 RFO step: Lambda0=1.969892550D-02 Lambda=-9.50562787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.01783600 RMS(Int)= 0.00055376 Iteration 2 RMS(Cart)= 0.00033476 RMS(Int)= 0.00036114 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00036114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08402 0.00077 0.00000 0.00014 0.00014 2.08415 R2 2.63637 -0.02620 0.00000 0.00030 0.00042 2.63679 R3 2.60960 0.01489 0.00000 -0.00059 -0.00056 2.60904 R4 2.08314 0.00072 0.00000 0.00022 0.00022 2.08335 R5 2.60399 0.01532 0.00000 0.00130 0.00138 2.60537 R6 2.07232 -0.00076 0.00000 0.00093 0.00104 2.07335 R7 4.17022 -0.02050 0.00000 0.01330 0.01331 4.18353 R8 2.87727 -0.00953 0.00000 -0.01040 -0.01046 2.86681 R9 4.74058 -0.00395 0.00000 0.01222 0.01205 4.75263 R10 2.07993 0.00343 0.00000 0.00090 0.00107 2.08100 R11 4.24500 -0.02030 0.00000 0.02726 0.02725 4.27225 R12 2.87808 -0.01134 0.00000 -0.01304 -0.01300 2.86508 R13 5.14895 -0.01210 0.00000 0.01567 0.01550 5.16445 R14 2.04783 0.01640 0.00000 0.00396 0.00398 2.05181 R15 2.75934 -0.03629 0.00000 -0.01849 -0.01668 2.74266 R16 2.85025 -0.01028 0.00000 -0.00025 0.00008 2.85033 R17 4.82918 -0.00368 0.00000 0.01692 0.01684 4.84602 R18 4.36433 0.00596 0.00000 0.01981 0.01967 4.38400 R19 3.32020 0.01895 0.00000 0.05965 0.05960 3.37981 R20 2.06192 0.02364 0.00000 0.00836 0.00836 2.07028 R21 2.85882 -0.01343 0.00000 -0.00897 -0.00854 2.85028 R22 4.87178 -0.00483 0.00000 0.01564 0.01565 4.88743 R23 4.60773 0.00146 0.00000 0.01549 0.01529 4.62302 R24 2.33525 -0.04260 0.00000 -0.00582 -0.00582 2.32943 R25 2.79410 -0.04471 0.00000 -0.04991 -0.05093 2.74316 R26 2.33769 -0.04460 0.00000 -0.01044 -0.01044 2.32725 R27 2.75171 -0.04124 0.00000 0.00420 0.00328 2.75499 R28 2.05978 0.01836 0.00000 0.01053 0.01053 2.07031 R29 2.05487 0.01065 0.00000 0.01069 0.01153 2.06639 R30 3.17837 -0.05298 0.00000 -0.04284 -0.04359 3.13478 R31 2.05851 0.01822 0.00000 0.01066 0.01066 2.06918 R32 2.05532 0.01289 0.00000 0.01102 0.01171 2.06702 A1 2.06779 0.00273 0.00000 0.00111 0.00114 2.06893 A2 2.09507 0.00079 0.00000 0.00177 0.00178 2.09685 A3 2.10783 -0.00320 0.00000 -0.00261 -0.00264 2.10519 A4 2.07036 0.00332 0.00000 0.00135 0.00135 2.07171 A5 2.09756 -0.00412 0.00000 -0.00201 -0.00199 2.09557 A6 2.10095 0.00123 0.00000 0.00117 0.00116 2.10210 A7 2.09261 -0.00732 0.00000 -0.00343 -0.00336 2.08925 A8 1.86403 -0.00803 0.00000 -0.00916 -0.00903 1.85500 A9 2.12071 -0.00432 0.00000 -0.00267 -0.00287 2.11784 A10 2.03366 0.01030 0.00000 0.00796 0.00806 2.04172 A11 2.08149 -0.00553 0.00000 -0.00066 -0.00063 2.08086 A12 1.75040 -0.00402 0.00000 -0.00606 -0.00591 1.74449 A13 2.11263 -0.00248 0.00000 -0.00026 -0.00053 2.11211 A14 2.03155 0.00643 0.00000 0.00549 0.00563 2.03718 A15 2.33055 -0.01236 0.00000 -0.02126 -0.02111 2.30944 A16 1.76508 0.00629 0.00000 0.00346 0.00335 1.76844 A17 1.94119 0.00022 0.00000 -0.02534 -0.02523 1.91596 A18 0.98541 -0.00009 0.00000 -0.00377 -0.00356 0.98185 A19 1.97148 -0.01033 0.00000 -0.02145 -0.02137 1.95011 A20 2.21206 0.00631 0.00000 0.00284 0.00278 2.21484 A21 1.68275 0.00120 0.00000 -0.01599 -0.01570 1.66705 A22 0.91566 0.00167 0.00000 -0.00269 -0.00263 0.91303 A23 1.08655 0.00202 0.00000 -0.00095 -0.00074 1.08581 A24 2.03132 0.00129 0.00000 0.01502 0.01497 2.04629 A25 1.45974 0.01060 0.00000 0.03307 0.03308 1.49281 A26 2.01308 -0.00703 0.00000 -0.00549 -0.00534 2.00774 A27 1.57466 -0.00966 0.00000 -0.00547 -0.00536 1.56930 A28 1.87646 -0.00557 0.00000 -0.00530 -0.00574 1.87072 A29 1.54055 0.00045 0.00000 -0.00290 -0.00302 1.53753 A30 1.71823 -0.00070 0.00000 -0.00773 -0.00790 1.71034 A31 2.57151 0.00007 0.00000 -0.02742 -0.02775 2.54375 A32 2.67678 0.00634 0.00000 0.00532 0.00459 2.68138 A33 1.98485 -0.00108 0.00000 -0.00442 -0.00473 1.98012 A34 2.22448 -0.01286 0.00000 -0.01753 -0.01745 2.20703 A35 1.93890 0.00083 0.00000 -0.03195 -0.03177 1.90713 A36 0.93901 0.00092 0.00000 -0.00350 -0.00332 0.93569 A37 2.38766 0.00032 0.00000 -0.00498 -0.00523 2.38243 A38 1.99026 -0.01335 0.00000 -0.02243 -0.02232 1.96794 A39 1.69490 0.00081 0.00000 -0.02204 -0.02159 1.67331 A40 0.87097 0.00181 0.00000 -0.00380 -0.00370 0.86727 A41 1.00125 0.00314 0.00000 -0.00151 -0.00129 0.99996 A42 1.71093 0.01024 0.00000 0.02937 0.02945 1.74038 A43 1.88002 -0.00271 0.00000 -0.00086 -0.00200 1.87802 A44 1.68629 -0.00376 0.00000 -0.00222 -0.00261 1.68367 A45 1.83755 -0.00425 0.00000 -0.00279 -0.00318 1.83437 A46 1.68099 0.00726 0.00000 0.03443 0.03455 1.71554 A47 1.79697 -0.00614 0.00000 -0.00029 -0.00018 1.79679 A48 1.37336 -0.01036 0.00000 -0.00417 -0.00401 1.36935 A49 2.55535 0.00094 0.00000 -0.03226 -0.03267 2.52269 A50 2.56559 0.00698 0.00000 0.00409 0.00351 2.56911 A51 2.27343 0.02038 0.00000 0.00954 0.00911 2.28255 A52 1.88197 0.00352 0.00000 0.00946 0.01029 1.89226 A53 2.12774 -0.02389 0.00000 -0.01904 -0.01946 2.10828 A54 2.25441 0.01989 0.00000 0.02534 0.02480 2.27921 A55 1.88976 0.00230 0.00000 -0.00355 -0.00251 1.88725 A56 2.13899 -0.02220 0.00000 -0.02185 -0.02237 2.11662 A57 1.88747 0.00211 0.00000 -0.00119 -0.00168 1.88580 A58 1.80471 0.00729 0.00000 0.00364 0.00367 1.80838 A59 1.90019 -0.00415 0.00000 0.00214 0.00220 1.90238 A60 1.94987 0.00758 0.00000 0.00809 0.00825 1.95812 A61 2.71321 0.00739 0.00000 0.00941 0.00932 2.72253 A62 1.60414 -0.00005 0.00000 0.00324 0.00347 1.60761 A63 1.93622 0.00093 0.00000 0.00523 0.00513 1.94134 A64 1.94729 -0.00736 0.00000 -0.01266 -0.01276 1.93453 A65 1.92246 -0.00357 0.00000 -0.00540 -0.00549 1.91697 A66 1.93931 0.00485 0.00000 0.00748 0.00775 1.94706 A67 1.83020 0.00688 0.00000 0.00210 0.00210 1.83230 A68 1.88355 -0.00203 0.00000 0.00571 0.00571 1.88926 A69 1.45080 0.00344 0.00000 0.00223 0.00251 1.45331 A70 2.84567 0.00327 0.00000 0.01102 0.01087 2.85654 A71 1.93981 -0.00682 0.00000 -0.01346 -0.01349 1.92632 A72 1.93617 -0.00286 0.00000 -0.00667 -0.00684 1.92933 A73 1.93144 0.00067 0.00000 0.00605 0.00590 1.93734 D1 -0.00719 0.00002 0.00000 0.00181 0.00180 -0.00539 D2 -2.96848 -0.00278 0.00000 -0.00150 -0.00157 -2.97005 D3 2.96521 0.00224 0.00000 0.00383 0.00387 2.96909 D4 0.00393 -0.00056 0.00000 0.00051 0.00050 0.00443 D5 0.01235 -0.00057 0.00000 0.00620 0.00618 0.01853 D6 1.96921 -0.00233 0.00000 -0.00548 -0.00551 1.96370 D7 -2.75862 0.00300 0.00000 -0.00911 -0.00913 -2.76775 D8 -2.95742 -0.00301 0.00000 0.00423 0.00415 -2.95328 D9 -1.00057 -0.00477 0.00000 -0.00746 -0.00754 -1.00811 D10 0.55479 0.00056 0.00000 -0.01109 -0.01116 0.54362 D11 2.89579 0.00429 0.00000 0.00181 0.00190 2.89769 D12 1.09443 0.00277 0.00000 0.00952 0.00957 1.10400 D13 -0.54160 0.00060 0.00000 0.01054 0.01059 -0.53101 D14 -0.06232 0.00124 0.00000 -0.00158 -0.00155 -0.06386 D15 -1.86368 -0.00027 0.00000 0.00613 0.00613 -1.85755 D16 2.78348 -0.00245 0.00000 0.00716 0.00715 2.79063 D17 2.89499 -0.00081 0.00000 -0.01537 -0.01526 2.87973 D18 -0.87040 -0.00656 0.00000 -0.01165 -0.01164 -0.88204 D19 1.11783 -0.00960 0.00000 -0.02574 -0.02605 1.09178 D20 -2.49041 -0.00158 0.00000 0.00059 0.00075 -2.48966 D21 -1.61571 0.00345 0.00000 0.00194 0.00190 -1.61381 D22 2.60776 0.00051 0.00000 -0.00691 -0.00692 2.60084 D23 0.48070 0.00290 0.00000 -0.00684 -0.00691 0.47379 D24 1.23956 -0.00286 0.00000 0.00863 0.00858 1.24814 D25 -0.82015 -0.00580 0.00000 -0.00022 -0.00023 -0.82038 D26 -2.94721 -0.00342 0.00000 -0.00015 -0.00022 -2.94743 D27 0.93450 0.00600 0.00000 0.00282 0.00278 0.93728 D28 3.06251 0.00838 0.00000 0.02733 0.02697 3.08948 D29 -1.18991 0.00971 0.00000 0.03127 0.03178 -1.15813 D30 2.54049 0.00161 0.00000 0.00089 0.00066 2.54115 D31 -0.52614 -0.00210 0.00000 0.00781 0.00783 -0.51831 D32 1.57117 -0.00354 0.00000 -0.00306 -0.00294 1.56823 D33 -2.65248 -0.00024 0.00000 0.00768 0.00769 -2.64479 D34 2.97598 0.00374 0.00000 -0.00589 -0.00588 2.97010 D35 -1.20990 0.00230 0.00000 -0.01675 -0.01666 -1.22656 D36 0.84964 0.00561 0.00000 -0.00601 -0.00602 0.84362 D37 -0.05290 0.00080 0.00000 0.00589 0.00591 -0.04699 D38 -0.02561 0.00130 0.00000 0.00725 0.00720 -0.01841 D39 -2.44613 0.00992 0.00000 0.00803 0.00800 -2.43814 D40 2.10389 -0.00086 0.00000 -0.03876 -0.03901 2.06488 D41 -0.62849 0.00457 0.00000 0.01190 0.01197 -0.61652 D42 -1.04293 0.00131 0.00000 0.01086 0.01080 -1.03213 D43 -0.12679 0.00038 0.00000 0.00897 0.00903 -0.11776 D44 -0.09950 0.00088 0.00000 0.01032 0.01033 -0.08918 D45 -2.52003 0.00949 0.00000 0.01110 0.01112 -2.50890 D46 2.02999 -0.00128 0.00000 -0.03568 -0.03589 1.99411 D47 -0.70238 0.00415 0.00000 0.01498 0.01510 -0.68729 D48 -1.11683 0.00089 0.00000 0.01393 0.01392 -1.10290 D49 2.59629 -0.01012 0.00000 -0.00616 -0.00615 2.59015 D50 2.62358 -0.00962 0.00000 -0.00481 -0.00485 2.61873 D51 0.20306 -0.00101 0.00000 -0.00402 -0.00405 0.19901 D52 -1.53010 -0.01179 0.00000 -0.05081 -0.05106 -1.58117 D53 2.02070 -0.00635 0.00000 -0.00015 -0.00008 2.02062 D54 1.60626 -0.00962 0.00000 -0.00120 -0.00125 1.60501 D55 -2.08928 -0.00018 0.00000 0.03459 0.03460 -2.05468 D56 -2.06199 0.00032 0.00000 0.03595 0.03590 -2.02609 D57 1.80067 0.00893 0.00000 0.03673 0.03669 1.83737 D58 0.06751 -0.00184 0.00000 -0.01006 -0.01032 0.05719 D59 -2.66487 0.00359 0.00000 0.04060 0.04066 -2.62420 D60 -3.07931 0.00033 0.00000 0.03956 0.03949 -3.03982 D61 0.54413 -0.00264 0.00000 -0.00171 -0.00176 0.54237 D62 0.57142 -0.00214 0.00000 -0.00036 -0.00047 0.57095 D63 -1.84910 0.00647 0.00000 0.00042 0.00033 -1.84878 D64 2.70092 -0.00431 0.00000 -0.04636 -0.04668 2.65424 D65 -0.03146 0.00113 0.00000 0.00430 0.00430 -0.02716 D66 -0.44590 -0.00214 0.00000 0.00325 0.00313 -0.44277 D67 0.94738 0.00093 0.00000 0.00115 0.00129 0.94867 D68 0.97467 0.00143 0.00000 0.00251 0.00259 0.97726 D69 -1.44585 0.01004 0.00000 0.00329 0.00338 -1.44247 D70 3.10417 -0.00074 0.00000 -0.04350 -0.04363 3.06054 D71 0.37179 0.00470 0.00000 0.00716 0.00735 0.37914 D72 -0.04265 0.00143 0.00000 0.00612 0.00618 -0.03647 D73 1.09404 -0.00391 0.00000 0.00201 0.00203 1.09607 D74 -2.03783 -0.00564 0.00000 0.00748 0.00751 -2.03032 D75 0.71087 -0.00473 0.00000 -0.00133 -0.00142 0.70944 D76 -2.42101 -0.00646 0.00000 0.00414 0.00406 -2.41695 D77 -1.25232 0.00498 0.00000 0.01663 0.01670 -1.23562 D78 1.89899 0.00325 0.00000 0.02210 0.02218 1.92117 D79 3.01145 0.00065 0.00000 -0.00878 -0.00870 3.00276 D80 -0.12042 -0.00109 0.00000 -0.00331 -0.00321 -0.12364 D81 0.99233 0.01010 0.00000 0.03763 0.03653 1.02886 D82 -2.13954 0.00837 0.00000 0.04309 0.04201 -2.09753 D83 0.10310 0.00118 0.00000 0.06945 0.07037 0.17347 D84 -3.02877 -0.00055 0.00000 0.07491 0.07585 -2.95292 D85 -0.34268 0.00990 0.00000 0.00897 0.00879 -0.33389 D86 2.51019 0.00698 0.00000 0.00518 0.00521 2.51540 D87 1.40950 0.00187 0.00000 -0.01616 -0.01635 1.39315 D88 -2.02082 -0.00106 0.00000 -0.01994 -0.01993 -2.04075 D89 -2.80493 0.00198 0.00000 -0.00195 -0.00224 -2.80717 D90 0.04793 -0.00095 0.00000 -0.00573 -0.00582 0.04211 D91 -0.69821 -0.00861 0.00000 -0.04249 -0.04171 -0.73992 D92 2.15466 -0.01154 0.00000 -0.04627 -0.04529 2.10937 D93 -0.93823 0.00141 0.00000 -0.00178 -0.00188 -0.94011 D94 2.19476 0.00044 0.00000 -0.00948 -0.00950 2.18526 D95 -0.60593 0.00332 0.00000 0.00297 0.00304 -0.60289 D96 2.52706 0.00234 0.00000 -0.00473 -0.00459 2.52248 D97 -3.12273 0.00412 0.00000 0.02555 0.02557 -3.09716 D98 0.01026 0.00315 0.00000 0.01786 0.01794 0.02821 D99 1.40575 -0.00882 0.00000 -0.01745 -0.01765 1.38810 D100 -1.74444 -0.00979 0.00000 -0.02514 -0.02528 -1.76972 D101 -0.77693 -0.01057 0.00000 -0.04438 -0.04299 -0.81991 D102 2.35606 -0.01154 0.00000 -0.05207 -0.05061 2.30545 D103 0.02812 0.00038 0.00000 -0.06226 -0.06321 -0.03508 D104 -3.12207 -0.00059 0.00000 -0.06995 -0.07083 3.09028 D105 -2.56131 -0.00488 0.00000 -0.00475 -0.00487 -2.56617 D106 0.02613 -0.00930 0.00000 -0.01778 -0.01752 0.00860 D107 0.04813 -0.00098 0.00000 -0.00577 -0.00587 0.04226 D108 2.63556 -0.00540 0.00000 -0.01881 -0.01853 2.61704 D109 1.79075 0.00773 0.00000 0.02411 0.02402 1.81477 D110 -1.90500 0.00331 0.00000 0.01108 0.01136 -1.89364 D111 -2.33873 0.01295 0.00000 0.05865 0.05727 -2.28145 D112 0.24871 0.00853 0.00000 0.04562 0.04462 0.29332 D113 0.12717 0.00335 0.00000 0.01437 0.01433 0.14150 D114 -3.00569 0.00151 0.00000 0.01911 0.01899 -2.98670 D115 -0.08566 -0.00427 0.00000 -0.02000 -0.02002 -0.10569 D116 3.04802 -0.00492 0.00000 -0.02680 -0.02653 3.02149 D117 0.03084 -0.00086 0.00000 -0.00096 -0.00092 0.02992 D118 0.97613 -0.00713 0.00000 0.00354 0.00363 0.97976 D119 -2.00018 -0.00816 0.00000 0.00016 0.00012 -2.00006 D120 2.12622 -0.00210 0.00000 0.00677 0.00686 2.13308 D121 -0.97261 0.00715 0.00000 -0.00095 -0.00100 -0.97361 D122 -0.02733 0.00088 0.00000 0.00355 0.00355 -0.02378 D123 -3.00363 -0.00015 0.00000 0.00016 0.00003 -3.00360 D124 1.12277 0.00591 0.00000 0.00678 0.00678 1.12955 D125 2.04145 0.00834 0.00000 0.00070 0.00073 2.04218 D126 2.98674 0.00207 0.00000 0.00520 0.00528 2.99202 D127 0.01043 0.00103 0.00000 0.00181 0.00177 0.01220 D128 -2.14636 0.00710 0.00000 0.00843 0.00851 -2.13784 D129 -2.08334 0.00178 0.00000 -0.00538 -0.00543 -2.08878 D130 -1.13805 -0.00449 0.00000 -0.00088 -0.00088 -1.13894 D131 2.16882 -0.00552 0.00000 -0.00427 -0.00440 2.16442 D132 0.01204 0.00054 0.00000 0.00235 0.00235 0.01439 Item Value Threshold Converged? Maximum Force 0.052976 0.000450 NO RMS Force 0.010112 0.000300 NO Maximum Displacement 0.099762 0.001800 NO RMS Displacement 0.017942 0.001200 NO Predicted change in Energy=-1.933659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344150 0.799018 -0.259378 2 1 0 1.887204 1.331535 -1.058051 3 6 0 1.374967 -0.595921 -0.247908 4 1 0 1.936019 -1.119612 -1.039360 5 6 0 0.550201 -1.298076 0.605060 6 1 0 0.405468 -2.375528 0.456958 7 6 0 0.495874 1.490583 0.582258 8 1 0 0.356325 2.572854 0.434294 9 6 0 -1.523775 -0.832212 -0.013513 10 1 0 -2.477068 -1.299145 0.214745 11 6 0 -1.488440 0.617975 -0.059744 12 1 0 -2.468846 0.840785 0.375433 13 6 0 -1.757305 -1.317421 -1.422447 14 6 0 -1.780305 1.036337 -1.479168 15 8 0 -1.813539 2.154502 -1.994206 16 8 0 -1.733673 -2.455047 -1.896525 17 8 0 -2.026681 -0.166553 -2.265143 18 6 0 0.128437 -0.724674 1.944749 19 1 0 0.883888 -1.108834 2.638991 20 1 0 -0.867314 -1.100721 2.195321 21 6 0 0.119232 0.934149 1.941370 22 1 0 0.880742 1.320915 2.626539 23 1 0 -0.872807 1.313004 2.203614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102887 0.000000 3 C 1.395327 2.152628 0.000000 4 H 2.154024 2.451704 1.102464 0.000000 5 C 2.403209 3.386498 1.378700 2.157883 0.000000 6 H 3.387035 4.270025 2.145639 2.481709 1.097172 7 C 1.380647 2.156782 2.411531 3.393638 2.789282 8 H 2.145571 2.472157 3.397671 4.278013 3.879542 9 C 3.308528 4.172246 2.917787 3.620102 2.213829 10 H 4.385064 5.252367 3.942936 4.591334 3.052327 11 C 2.845382 3.591762 3.115775 3.963051 2.875634 12 H 3.865704 4.612037 4.150612 5.024701 3.707033 13 C 3.930784 4.520199 3.422168 3.718403 3.071765 14 C 3.362503 3.703392 3.759789 4.318867 3.901891 15 O 3.849411 3.905017 4.558614 5.068603 4.925825 16 O 4.768877 5.305845 3.979690 3.998094 3.579468 17 O 4.039545 4.361174 3.978041 4.256038 4.019792 18 C 2.942410 4.042038 2.525502 3.511159 1.517051 19 H 3.500327 4.542044 2.972949 3.825881 2.069792 20 H 3.811185 4.907919 3.354403 4.280443 2.139446 21 C 2.522296 3.504307 2.951427 4.050111 2.637098 22 H 2.969114 3.819591 3.490124 4.528641 3.324868 23 H 3.353418 4.272758 3.834898 4.931937 3.376102 6 7 8 9 10 6 H 0.000000 7 C 3.869198 0.000000 8 H 4.948678 1.101216 0.000000 9 C 2.514985 3.135172 3.915326 0.000000 10 H 3.086467 4.093414 4.802988 1.085769 0.000000 11 C 3.579795 2.260777 2.732907 1.451354 2.174415 12 H 4.314278 3.042134 3.314381 1.960447 2.145970 13 C 3.054397 4.120746 4.800954 1.508329 1.788516 14 C 4.490770 3.104321 3.253830 2.388603 2.968046 15 O 5.608331 3.523116 3.283435 3.595493 4.153001 16 O 3.181372 5.165583 5.922888 2.494671 2.519168 17 O 4.266703 4.149347 4.524382 2.401219 2.763234 18 C 2.239551 2.626549 3.634158 2.564403 3.179872 19 H 2.568009 3.337316 4.323637 3.592930 4.148399 20 H 2.503401 3.342920 4.253664 2.319911 2.559953 21 C 3.638595 1.516134 2.238938 3.105008 3.835311 22 H 4.312385 2.087102 2.578429 4.169836 4.894522 23 H 4.276688 2.129230 2.495692 3.152993 3.654117 11 12 13 14 15 11 C 0.000000 12 H 1.095545 0.000000 13 C 2.382227 2.897674 0.000000 14 C 1.508302 1.987931 2.354554 0.000000 15 O 2.491736 2.787556 3.519137 1.231528 0.000000 16 O 3.588505 4.069985 1.232681 3.516550 4.611276 17 O 2.401869 2.860574 1.451619 1.457877 2.346516 18 C 2.904306 3.414571 3.904533 4.297403 5.251314 19 H 3.986601 4.490605 4.849195 5.353403 6.276304 20 H 2.902591 3.105856 3.731928 4.347694 5.389245 21 C 2.586316 3.026388 4.461639 3.913919 4.551222 22 H 3.650104 4.064202 5.505850 4.900916 5.413437 23 H 2.446397 2.472363 4.566157 3.803022 4.383468 16 17 18 19 20 16 O 0.000000 17 O 2.336437 0.000000 18 C 4.606195 4.762272 0.000000 19 H 5.406924 5.780125 1.095562 0.000000 20 H 4.396360 4.702398 1.093489 1.806549 0.000000 21 C 5.445121 4.848839 1.658853 2.290230 2.275623 22 H 6.446019 5.881685 2.283689 2.429783 3.017610 23 H 5.634753 4.846680 2.285089 3.023380 2.413745 21 22 23 21 C 0.000000 22 H 1.094962 0.000000 23 H 1.093821 1.803846 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 -1.432180 0.673398 1.456521 2 1 0 -1.248160 1.260528 2.371821 3 6 0 -1.267530 -0.711213 1.508299 4 1 0 -0.954324 -1.171919 2.459655 5 6 0 -1.289252 -1.453341 0.346581 6 1 0 -0.935626 -2.491898 0.358183 7 6 0 -1.623157 1.314147 0.248567 8 1 0 -1.571783 2.413454 0.209048 9 6 0 0.439107 -0.772219 -0.857531 10 1 0 0.939786 -1.196124 -1.722701 11 6 0 0.250873 0.666741 -0.837708 12 1 0 0.516808 0.902296 -1.874053 13 6 0 1.721860 -1.064047 -0.119671 14 6 0 1.453799 1.274836 -0.160830 15 8 0 1.710155 2.447180 0.115854 16 8 0 2.223023 -2.134021 0.231745 17 8 0 2.372525 0.197170 0.185557 18 6 0 -2.113275 -1.020155 -0.851241 19 1 0 -3.068103 -1.537940 -0.708204 20 1 0 -1.614943 -1.353854 -1.765587 21 6 0 -2.334366 0.623222 -0.898372 22 1 0 -3.392867 0.869383 -0.764501 23 1 0 -1.951695 1.035230 -1.836592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1706705 0.7815662 0.6009720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 458.9743287238 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=895364. SCF Done: E(RAM1) = 0.802756243752E-01 A.U. after 15 cycles Convg = 0.8051D-08 -V/T = 1.0006 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 0.007037042 -0.019230637 -0.015623551 2 1 0.001133760 0.001116242 0.000716497 3 6 0.005618610 0.020785667 -0.016926294 4 1 0.001513682 -0.001186956 0.001110933 5 6 -0.056491231 0.001103793 0.024103333 6 1 0.002005403 -0.004436315 0.003696102 7 6 -0.049257845 -0.015887848 0.023362319 8 1 -0.004054536 -0.000386809 0.000776864 9 6 0.022344524 0.019272207 -0.060949820 10 1 -0.003358295 -0.016702618 0.061321450 11 6 -0.018898227 -0.021734738 -0.029142689 12 1 0.004030657 0.035171587 0.038488207 13 6 0.034976981 0.016577221 -0.032839733 14 6 0.026470019 -0.015744442 -0.015841558 15 8 -0.005799457 -0.037714122 0.001507678 16 8 -0.007944798 0.035432566 -0.000573963 17 8 0.011154396 0.003867715 0.028448951 18 6 0.019984465 0.055681741 -0.030046732 19 1 0.007519319 0.003166993 0.017377242 20 1 -0.011187816 -0.000760620 0.009891282 21 6 0.016787947 -0.056421794 -0.033535621 22 1 0.008321923 -0.001805477 0.015773273 23 1 -0.011906521 -0.000163354 0.008905833 ------------------------------------------------------------------- Cartesian Forces: Max 0.061321450 RMS 0.023820835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047879248 RMS 0.008632413 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 3 4 5 Eigenvalues --- -0.03783 -0.00705 -0.00570 0.00129 0.00141 Eigenvalues --- 0.00283 0.00467 0.00506 0.00685 0.00804 Eigenvalues --- 0.01031 0.01327 0.01438 0.01533 0.01593 Eigenvalues --- 0.01751 0.01898 0.01951 0.01997 0.02065 Eigenvalues --- 0.02141 0.02438 0.02635 0.02682 0.02997 Eigenvalues --- 0.03293 0.03693 0.04082 0.04372 0.04846 Eigenvalues --- 0.05165 0.05312 0.06594 0.07295 0.07608 Eigenvalues --- 0.09495 0.10134 0.11359 0.11458 0.11629 Eigenvalues --- 0.13647 0.14196 0.19127 0.19810 0.21304 Eigenvalues --- 0.25013 0.25896 0.26806 0.28925 0.29875 Eigenvalues --- 0.30909 0.33835 0.35425 0.35831 0.35974 Eigenvalues --- 0.40856 0.41243 0.41296 0.51136 0.54921 Eigenvalues --- 0.60240 0.92605 0.937051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.43129 0.40980 0.26878 0.20168 0.16519 D84 D35 D118 D25 D16 1 0.13171 -0.13156 0.12867 0.12680 0.12660 RFO step: Lambda0=1.717018795D-02 Lambda=-8.22841123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.01826840 RMS(Int)= 0.00048608 Iteration 2 RMS(Cart)= 0.00031149 RMS(Int)= 0.00029708 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00029708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08415 0.00058 0.00000 0.00019 0.00019 2.08435 R2 2.63679 -0.02157 0.00000 0.00073 0.00087 2.63765 R3 2.60904 0.01257 0.00000 0.00086 0.00089 2.60993 R4 2.08335 0.00054 0.00000 -0.00020 -0.00020 2.08315 R5 2.60537 0.01285 0.00000 -0.00032 -0.00020 2.60517 R6 2.07335 -0.00063 0.00000 0.00023 0.00033 2.07368 R7 4.18353 -0.01888 0.00000 0.02887 0.02885 4.21238 R8 2.86681 -0.00750 0.00000 -0.00887 -0.00896 2.85785 R9 4.75263 -0.00399 0.00000 0.02365 0.02354 4.77617 R10 2.08100 0.00293 0.00000 0.00114 0.00129 2.08229 R11 4.27225 -0.01853 0.00000 0.00568 0.00570 4.27795 R12 2.86508 -0.00898 0.00000 -0.00951 -0.00950 2.85558 R13 5.16445 -0.01136 0.00000 -0.00208 -0.00225 5.16219 R14 2.05181 0.01334 0.00000 0.00403 0.00406 2.05586 R15 2.74266 -0.02954 0.00000 -0.01730 -0.01576 2.72690 R16 2.85033 -0.00830 0.00000 -0.00884 -0.00858 2.84175 R17 4.84602 -0.00345 0.00000 0.02105 0.02102 4.86704 R18 4.38400 0.00569 0.00000 0.02238 0.02229 4.40629 R19 3.37981 0.01788 0.00000 0.05694 0.05690 3.43670 R20 2.07028 0.01883 0.00000 0.00504 0.00504 2.07531 R21 2.85028 -0.01040 0.00000 0.00046 0.00087 2.85115 R22 4.88743 -0.00426 0.00000 0.01097 0.01105 4.89847 R23 4.62302 0.00160 0.00000 0.01487 0.01478 4.63780 R24 2.32943 -0.03263 0.00000 -0.00951 -0.00951 2.31992 R25 2.74316 -0.03315 0.00000 0.02774 0.02680 2.76997 R26 2.32725 -0.03472 0.00000 -0.00228 -0.00228 2.32497 R27 2.75499 -0.03724 0.00000 -0.05864 -0.05940 2.69559 R28 2.07031 0.01509 0.00000 0.00984 0.00984 2.08015 R29 2.06639 0.00888 0.00000 0.00914 0.00944 2.07584 R30 3.13478 -0.04788 0.00000 -0.04820 -0.04884 3.08593 R31 2.06918 0.01502 0.00000 0.00953 0.00953 2.07870 R32 2.06702 0.01068 0.00000 0.00944 0.00993 2.07695 A1 2.06893 0.00264 0.00000 0.00152 0.00156 2.07049 A2 2.09685 0.00068 0.00000 0.00101 0.00103 2.09788 A3 2.10519 -0.00302 0.00000 -0.00196 -0.00202 2.10317 A4 2.07171 0.00308 0.00000 0.00210 0.00208 2.07379 A5 2.09557 -0.00366 0.00000 -0.00408 -0.00405 2.09153 A6 2.10210 0.00099 0.00000 0.00224 0.00223 2.10433 A7 2.08925 -0.00637 0.00000 -0.00187 -0.00182 2.08743 A8 1.85500 -0.00720 0.00000 -0.01306 -0.01297 1.84202 A9 2.11784 -0.00375 0.00000 0.00003 -0.00020 2.11764 A10 2.04172 0.00891 0.00000 0.00603 0.00607 2.04779 A11 2.08086 -0.00477 0.00000 -0.00182 -0.00176 2.07910 A12 1.74449 -0.00358 0.00000 -0.00391 -0.00380 1.74069 A13 2.11211 -0.00218 0.00000 -0.00151 -0.00172 2.11039 A14 2.03718 0.00561 0.00000 0.00503 0.00516 2.04234 A15 2.30944 -0.01158 0.00000 -0.02055 -0.02035 2.28909 A16 1.76844 0.00559 0.00000 0.00193 0.00186 1.77030 A17 1.91596 -0.00003 0.00000 -0.02656 -0.02667 1.88929 A18 0.98185 -0.00003 0.00000 -0.00614 -0.00603 0.97582 A19 1.95011 -0.00985 0.00000 -0.01855 -0.01845 1.93165 A20 2.21484 0.00569 0.00000 0.00014 0.00011 2.21496 A21 1.66705 0.00098 0.00000 -0.01674 -0.01667 1.65038 A22 0.91303 0.00167 0.00000 -0.00462 -0.00458 0.90845 A23 1.08581 0.00176 0.00000 -0.00519 -0.00507 1.08074 A24 2.04629 0.00145 0.00000 0.01264 0.01247 2.05875 A25 1.49281 0.01001 0.00000 0.03582 0.03593 1.52875 A26 2.00774 -0.00692 0.00000 -0.00787 -0.00769 2.00005 A27 1.56930 -0.00907 0.00000 -0.00720 -0.00703 1.56227 A28 1.87072 -0.00476 0.00000 -0.00176 -0.00216 1.86855 A29 1.53753 0.00028 0.00000 -0.00377 -0.00386 1.53367 A30 1.71034 -0.00073 0.00000 -0.00615 -0.00632 1.70402 A31 2.54375 -0.00026 0.00000 -0.03027 -0.03070 2.51305 A32 2.68138 0.00544 0.00000 -0.00312 -0.00411 2.67727 A33 1.98012 -0.00145 0.00000 -0.00277 -0.00308 1.97704 A34 2.20703 -0.01196 0.00000 -0.02419 -0.02412 2.18291 A35 1.90713 0.00036 0.00000 -0.03249 -0.03231 1.87482 A36 0.93569 0.00086 0.00000 -0.00234 -0.00223 0.93346 A37 2.38243 -0.00015 0.00000 -0.00193 -0.00218 2.38025 A38 1.96794 -0.01254 0.00000 -0.02992 -0.02980 1.93814 A39 1.67331 0.00050 0.00000 -0.02369 -0.02326 1.65005 A40 0.86727 0.00182 0.00000 -0.00095 -0.00088 0.86639 A41 0.99996 0.00281 0.00000 -0.00008 0.00007 1.00003 A42 1.74038 0.00994 0.00000 0.03277 0.03283 1.77321 A43 1.87802 -0.00205 0.00000 -0.00080 -0.00172 1.87630 A44 1.68367 -0.00395 0.00000 -0.00259 -0.00294 1.68073 A45 1.83437 -0.00425 0.00000 -0.00305 -0.00338 1.83098 A46 1.71554 0.00677 0.00000 0.03554 0.03544 1.75097 A47 1.79679 -0.00594 0.00000 -0.00657 -0.00643 1.79036 A48 1.36935 -0.00940 0.00000 -0.01018 -0.00991 1.35945 A49 2.52269 0.00036 0.00000 -0.03243 -0.03277 2.48992 A50 2.56911 0.00610 0.00000 0.00029 -0.00038 2.56872 A51 2.28255 0.01694 0.00000 0.02623 0.02589 2.30844 A52 1.89226 0.00210 0.00000 -0.00795 -0.00728 1.88498 A53 2.10828 -0.01902 0.00000 -0.01834 -0.01867 2.08961 A54 2.27921 0.01699 0.00000 0.00348 0.00301 2.28222 A55 1.88725 0.00236 0.00000 0.01011 0.01103 1.89828 A56 2.11662 -0.01936 0.00000 -0.01364 -0.01410 2.10251 A57 1.88580 0.00195 0.00000 -0.00149 -0.00193 1.88386 A58 1.80838 0.00663 0.00000 0.00180 0.00183 1.81021 A59 1.90238 -0.00390 0.00000 0.00124 0.00126 1.90365 A60 1.95812 0.00683 0.00000 0.00883 0.00898 1.96710 A61 2.72253 0.00625 0.00000 0.01109 0.01103 2.73356 A62 1.60761 0.00025 0.00000 0.00137 0.00152 1.60912 A63 1.94134 0.00021 0.00000 0.00251 0.00247 1.94382 A64 1.93453 -0.00651 0.00000 -0.01190 -0.01197 1.92256 A65 1.91697 -0.00272 0.00000 -0.00197 -0.00210 1.91488 A66 1.94706 0.00455 0.00000 0.00703 0.00725 1.95431 A67 1.83230 0.00611 0.00000 0.00483 0.00484 1.83714 A68 1.88926 -0.00204 0.00000 0.00142 0.00141 1.89067 A69 1.45331 0.00348 0.00000 0.00520 0.00548 1.45879 A70 2.85654 0.00252 0.00000 0.00684 0.00670 2.86324 A71 1.92632 -0.00611 0.00000 -0.01280 -0.01287 1.91345 A72 1.92933 -0.00218 0.00000 -0.00293 -0.00305 1.92627 A73 1.93734 0.00018 0.00000 0.00321 0.00315 1.94048 D1 -0.00539 0.00001 0.00000 -0.00102 -0.00105 -0.00644 D2 -2.97005 -0.00268 0.00000 -0.00285 -0.00293 -2.97298 D3 2.96909 0.00219 0.00000 0.00296 0.00297 2.97205 D4 0.00443 -0.00050 0.00000 0.00112 0.00109 0.00551 D5 0.01853 -0.00067 0.00000 0.00015 0.00013 0.01866 D6 1.96370 -0.00215 0.00000 -0.00901 -0.00909 1.95461 D7 -2.76775 0.00255 0.00000 -0.00636 -0.00638 -2.77413 D8 -2.95328 -0.00306 0.00000 -0.00394 -0.00400 -2.95727 D9 -1.00811 -0.00455 0.00000 -0.01309 -0.01322 -1.02133 D10 0.54362 0.00016 0.00000 -0.01044 -0.01050 0.53312 D11 2.89769 0.00427 0.00000 -0.00536 -0.00529 2.89240 D12 1.10400 0.00273 0.00000 0.00559 0.00559 1.10960 D13 -0.53101 0.00079 0.00000 0.01268 0.01270 -0.51830 D14 -0.06386 0.00134 0.00000 -0.00720 -0.00717 -0.07104 D15 -1.85755 -0.00020 0.00000 0.00375 0.00371 -1.85384 D16 2.79063 -0.00215 0.00000 0.01084 0.01082 2.80145 D17 2.87973 -0.00072 0.00000 -0.00994 -0.00993 2.86980 D18 -0.88204 -0.00608 0.00000 -0.01301 -0.01300 -0.89504 D19 1.09178 -0.00879 0.00000 -0.02393 -0.02425 1.06753 D20 -2.48966 -0.00150 0.00000 -0.00318 -0.00298 -2.49264 D21 -1.61381 0.00265 0.00000 -0.00420 -0.00425 -1.61807 D22 2.60084 0.00074 0.00000 -0.00862 -0.00866 2.59218 D23 0.47379 0.00239 0.00000 -0.01281 -0.01286 0.46093 D24 1.24814 -0.00309 0.00000 0.01216 0.01213 1.26028 D25 -0.82038 -0.00500 0.00000 0.00774 0.00772 -0.81266 D26 -2.94743 -0.00335 0.00000 0.00355 0.00353 -2.94391 D27 0.93728 0.00548 0.00000 0.00361 0.00358 0.94087 D28 3.08948 0.00766 0.00000 0.02844 0.02797 3.11745 D29 -1.15813 0.00878 0.00000 0.02929 0.02969 -1.12845 D30 2.54115 0.00132 0.00000 0.00066 0.00048 2.54163 D31 -0.51831 -0.00161 0.00000 0.00286 0.00290 -0.51541 D32 1.56823 -0.00281 0.00000 -0.00582 -0.00575 1.56247 D33 -2.64479 -0.00041 0.00000 0.00111 0.00114 -2.64365 D34 2.97010 0.00351 0.00000 -0.00220 -0.00216 2.96793 D35 -1.22656 0.00231 0.00000 -0.01088 -0.01081 -1.23737 D36 0.84362 0.00471 0.00000 -0.00395 -0.00392 0.83969 D37 -0.04699 0.00079 0.00000 0.00627 0.00626 -0.04073 D38 -0.01841 0.00105 0.00000 0.00722 0.00717 -0.01124 D39 -2.43814 0.00929 0.00000 0.01295 0.01292 -2.42522 D40 2.06488 -0.00109 0.00000 -0.03695 -0.03715 2.02773 D41 -0.61652 0.00397 0.00000 0.01094 0.01100 -0.60552 D42 -1.03213 0.00137 0.00000 0.00996 0.00995 -1.02218 D43 -0.11776 0.00064 0.00000 0.01062 0.01067 -0.10709 D44 -0.08918 0.00089 0.00000 0.01158 0.01158 -0.07759 D45 -2.50890 0.00913 0.00000 0.01730 0.01733 -2.49158 D46 1.99411 -0.00125 0.00000 -0.03260 -0.03274 1.96137 D47 -0.68729 0.00381 0.00000 0.01529 0.01541 -0.67188 D48 -1.10290 0.00121 0.00000 0.01431 0.01436 -1.08854 D49 2.59015 -0.00958 0.00000 -0.01003 -0.01004 2.58011 D50 2.61873 -0.00933 0.00000 -0.00907 -0.00913 2.60961 D51 0.19901 -0.00109 0.00000 -0.00335 -0.00338 0.19562 D52 -1.58117 -0.01147 0.00000 -0.05325 -0.05345 -1.63462 D53 2.02062 -0.00641 0.00000 -0.00536 -0.00530 2.01533 D54 1.60501 -0.00901 0.00000 -0.00634 -0.00635 1.59866 D55 -2.05468 0.00014 0.00000 0.03552 0.03574 -2.01893 D56 -2.02609 0.00039 0.00000 0.03647 0.03665 -1.98944 D57 1.83737 0.00863 0.00000 0.04220 0.04240 1.87976 D58 0.05719 -0.00175 0.00000 -0.00770 -0.00767 0.04952 D59 -2.62420 0.00332 0.00000 0.04019 0.04048 -2.58372 D60 -3.03982 0.00071 0.00000 0.03921 0.03943 -3.00039 D61 0.54237 -0.00213 0.00000 -0.00177 -0.00183 0.54054 D62 0.57095 -0.00188 0.00000 -0.00081 -0.00091 0.57004 D63 -1.84878 0.00636 0.00000 0.00491 0.00483 -1.84395 D64 2.65424 -0.00401 0.00000 -0.04498 -0.04524 2.60900 D65 -0.02716 0.00105 0.00000 0.00290 0.00292 -0.02424 D66 -0.44277 -0.00156 0.00000 0.00192 0.00186 -0.44091 D67 0.94867 0.00087 0.00000 -0.00083 -0.00079 0.94789 D68 0.97726 0.00112 0.00000 0.00012 0.00012 0.97738 D69 -1.44247 0.00936 0.00000 0.00585 0.00587 -1.43660 D70 3.06054 -0.00102 0.00000 -0.04405 -0.04420 3.01634 D71 0.37914 0.00404 0.00000 0.00384 0.00395 0.38310 D72 -0.03647 0.00144 0.00000 0.00286 0.00290 -0.03357 D73 1.09607 -0.00350 0.00000 0.00370 0.00384 1.09991 D74 -2.03032 -0.00492 0.00000 0.00818 0.00841 -2.02191 D75 0.70944 -0.00435 0.00000 0.00191 0.00193 0.71137 D76 -2.41695 -0.00576 0.00000 0.00638 0.00650 -2.41045 D77 -1.23562 0.00488 0.00000 0.01718 0.01739 -1.21823 D78 1.92117 0.00347 0.00000 0.02165 0.02196 1.94313 D79 3.00276 0.00061 0.00000 -0.00697 -0.00689 2.99587 D80 -0.12364 -0.00080 0.00000 -0.00249 -0.00232 -0.12595 D81 1.02886 0.00852 0.00000 0.03284 0.03207 1.06093 D82 -2.09753 0.00710 0.00000 0.03732 0.03664 -2.06089 D83 0.17347 0.00250 0.00000 0.07564 0.07586 0.24933 D84 -2.95292 0.00108 0.00000 0.08011 0.08043 -2.87250 D85 -0.33389 0.00874 0.00000 0.00602 0.00590 -0.32798 D86 2.51540 0.00620 0.00000 0.00612 0.00620 2.52160 D87 1.39315 0.00131 0.00000 -0.01435 -0.01445 1.37870 D88 -2.04075 -0.00123 0.00000 -0.01426 -0.01415 -2.05490 D89 -2.80717 0.00154 0.00000 -0.00384 -0.00413 -2.81130 D90 0.04211 -0.00100 0.00000 -0.00374 -0.00383 0.03828 D91 -0.73992 -0.00738 0.00000 -0.03642 -0.03583 -0.77574 D92 2.10937 -0.00992 0.00000 -0.03632 -0.03553 2.07384 D93 -0.94011 0.00130 0.00000 -0.00193 -0.00200 -0.94211 D94 2.18526 0.00031 0.00000 -0.00609 -0.00598 2.17927 D95 -0.60289 0.00307 0.00000 0.00340 0.00350 -0.59939 D96 2.52248 0.00208 0.00000 -0.00076 -0.00049 2.52199 D97 -3.09716 0.00414 0.00000 0.02188 0.02186 -3.07530 D98 0.02821 0.00315 0.00000 0.01772 0.01788 0.04608 D99 1.38810 -0.00849 0.00000 -0.02585 -0.02618 1.36192 D100 -1.76972 -0.00948 0.00000 -0.03002 -0.03017 -1.79989 D101 -0.81991 -0.00895 0.00000 -0.03831 -0.03721 -0.85713 D102 2.30545 -0.00994 0.00000 -0.04248 -0.04120 2.26425 D103 -0.03508 -0.00109 0.00000 -0.06200 -0.06258 -0.09766 D104 3.09028 -0.00208 0.00000 -0.06617 -0.06657 3.02372 D105 -2.56617 -0.00438 0.00000 -0.00526 -0.00534 -2.57151 D106 0.00860 -0.00811 0.00000 -0.01798 -0.01772 -0.00912 D107 0.04226 -0.00103 0.00000 -0.00371 -0.00380 0.03846 D108 2.61704 -0.00476 0.00000 -0.01644 -0.01619 2.60085 D109 1.81477 0.00731 0.00000 0.02859 0.02848 1.84325 D110 -1.89364 0.00358 0.00000 0.01587 0.01609 -1.87755 D111 -2.28145 0.01111 0.00000 0.05106 0.04991 -2.23154 D112 0.29332 0.00738 0.00000 0.03834 0.03752 0.33085 D113 0.14150 0.00312 0.00000 0.01403 0.01394 0.15543 D114 -2.98670 0.00153 0.00000 0.01752 0.01739 -2.96931 D115 -0.10569 -0.00406 0.00000 -0.01928 -0.01924 -0.12493 D116 3.02149 -0.00457 0.00000 -0.02282 -0.02258 2.99891 D117 0.02992 -0.00080 0.00000 0.00689 0.00690 0.03682 D118 0.97976 -0.00650 0.00000 0.00595 0.00600 0.98576 D119 -2.00006 -0.00731 0.00000 0.00462 0.00460 -1.99546 D120 2.13308 -0.00183 0.00000 0.01140 0.01145 2.14454 D121 -0.97361 0.00650 0.00000 0.00328 0.00325 -0.97037 D122 -0.02378 0.00081 0.00000 0.00233 0.00235 -0.02143 D123 -3.00360 -0.00001 0.00000 0.00101 0.00094 -3.00266 D124 1.12955 0.00548 0.00000 0.00779 0.00780 1.13735 D125 2.04218 0.00753 0.00000 0.00704 0.00706 2.04924 D126 2.99202 0.00183 0.00000 0.00610 0.00616 2.99818 D127 0.01220 0.00101 0.00000 0.00477 0.00476 0.01695 D128 -2.13784 0.00650 0.00000 0.01155 0.01161 -2.12623 D129 -2.08878 0.00147 0.00000 0.00076 0.00070 -2.08808 D130 -1.13894 -0.00423 0.00000 -0.00019 -0.00020 -1.13914 D131 2.16442 -0.00504 0.00000 -0.00151 -0.00161 2.16282 D132 0.01439 0.00044 0.00000 0.00526 0.00525 0.01964 Item Value Threshold Converged? Maximum Force 0.047879 0.000450 NO RMS Force 0.008632 0.000300 NO Maximum Displacement 0.109172 0.001800 NO RMS Displacement 0.018373 0.001200 NO Predicted change in Energy=-1.719289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316840 0.795072 -0.274180 2 1 0 1.845536 1.328989 -1.081643 3 6 0 1.355583 -0.600078 -0.257754 4 1 0 1.907248 -1.125767 -1.054313 5 6 0 0.546951 -1.298457 0.613398 6 1 0 0.399942 -2.376479 0.470492 7 6 0 0.478536 1.483200 0.580926 8 1 0 0.332983 2.565451 0.433502 9 6 0 -1.542598 -0.831604 -0.006847 10 1 0 -2.486476 -1.314961 0.236097 11 6 0 -1.512535 0.610435 -0.050479 12 1 0 -2.483141 0.865102 0.395764 13 6 0 -1.733032 -1.311836 -1.419111 14 6 0 -1.754910 1.026321 -1.480395 15 8 0 -1.755767 2.139648 -2.004029 16 8 0 -1.691401 -2.430281 -1.923564 17 8 0 -1.987691 -0.142061 -2.264896 18 6 0 0.133861 -0.711844 1.944685 19 1 0 0.900464 -1.082359 2.642344 20 1 0 -0.863566 -1.088642 2.208940 21 6 0 0.121747 0.921100 1.937461 22 1 0 0.896505 1.299468 2.620538 23 1 0 -0.872324 1.297497 2.216953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102988 0.000000 3 C 1.395785 2.154100 0.000000 4 H 2.155647 2.455684 1.102357 0.000000 5 C 2.400707 3.385700 1.378595 2.159049 0.000000 6 H 3.384372 4.269585 2.144572 2.482193 1.097344 7 C 1.381116 2.157917 2.410943 3.394398 2.782689 8 H 2.145467 2.472310 3.397664 4.279836 3.874007 9 C 3.300596 4.159664 2.918221 3.617341 2.229096 10 H 4.379251 5.243399 3.939081 4.583204 3.056845 11 C 2.844204 3.585563 3.120001 3.964467 2.885496 12 H 3.859221 4.597321 4.160485 5.034064 3.729586 13 C 3.879645 4.460268 3.375631 3.663241 3.054438 14 C 3.308183 3.635081 3.716879 4.269008 3.884215 15 O 3.773748 3.804911 4.498453 4.998258 4.896326 16 O 4.708809 5.229805 3.925388 3.925255 3.567550 17 O 3.970024 4.272903 3.926306 4.195681 4.005775 18 C 2.931484 4.031562 2.521078 3.508593 1.512310 19 H 3.493455 4.536060 2.974945 3.831550 2.070819 20 H 3.803740 4.900215 3.353789 4.281076 2.139938 21 C 2.517039 3.500401 2.941990 4.040841 2.619232 22 H 2.968247 3.821999 3.479022 4.517510 3.301517 23 H 3.354194 4.274165 3.832563 4.929444 3.365221 6 7 8 9 10 6 H 0.000000 7 C 3.862059 0.000000 8 H 4.942522 1.101901 0.000000 9 C 2.527440 3.128703 3.905342 0.000000 10 H 3.084343 4.091443 4.800616 1.087916 0.000000 11 C 3.584778 2.263793 2.731714 1.443012 2.176657 12 H 4.338848 3.031148 3.289857 1.981295 2.185905 13 C 3.041980 4.086980 4.768012 1.503787 1.818626 14 C 4.475309 3.073444 3.223540 2.380821 2.993850 15 O 5.582629 3.479228 3.238169 3.586435 4.181677 16 O 3.179325 5.128004 5.883130 2.500342 2.557385 17 O 4.263304 4.101518 4.471856 2.402574 2.807035 18 C 2.239432 2.607079 3.614413 2.575526 3.185779 19 H 2.577249 3.318066 4.302038 3.612429 4.161189 20 H 2.505430 3.326566 4.235127 2.331708 2.564598 21 C 3.619865 1.511106 2.238393 3.101992 3.833724 22 H 4.287407 2.090089 2.589092 4.170593 4.895443 23 H 4.262264 2.129763 2.498233 3.150814 3.654342 11 12 13 14 15 11 C 0.000000 12 H 1.098209 0.000000 13 C 2.369999 2.931807 0.000000 14 C 1.508763 2.018981 2.339063 0.000000 15 O 2.492792 2.812925 3.500770 1.230321 0.000000 16 O 3.575806 4.106785 1.227650 3.485475 4.571091 17 O 2.386558 2.887726 1.465803 1.426445 2.308254 18 C 2.905120 3.425582 3.893636 4.280168 5.224370 19 H 3.992420 4.504277 4.845965 5.338026 6.247054 20 H 2.900517 3.118933 3.737451 4.344968 5.382099 21 C 2.592161 3.027442 4.437655 3.900596 4.532688 22 H 3.662319 4.069435 5.481983 4.891038 5.396950 23 H 2.454216 2.469499 4.557455 3.810889 4.393903 16 17 18 19 20 16 O 0.000000 17 O 2.332434 0.000000 18 C 4.609550 4.748284 0.000000 19 H 5.420532 5.771187 1.100768 0.000000 20 H 4.422996 4.709021 1.098485 1.816503 0.000000 21 C 5.424645 4.820772 1.633005 2.262103 2.254686 22 H 6.423172 5.853551 2.254724 2.381930 2.995051 23 H 5.631261 4.837700 2.263624 2.997908 2.386169 21 22 23 21 C 0.000000 22 H 1.100003 0.000000 23 H 1.099076 1.814288 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 -1.374442 0.683709 1.456914 2 1 0 -1.157745 1.275735 2.361972 3 6 0 -1.225095 -0.702924 1.513137 4 1 0 -0.889715 -1.163433 2.456876 5 6 0 -1.293125 -1.447606 0.354972 6 1 0 -0.947349 -2.489041 0.359086 7 6 0 -1.596646 1.316470 0.249553 8 1 0 -1.536711 2.415673 0.201129 9 6 0 0.431076 -0.776868 -0.888454 10 1 0 0.901205 -1.224463 -1.761494 11 6 0 0.253190 0.655078 -0.875358 12 1 0 0.485561 0.915955 -1.916517 13 6 0 1.698285 -1.070927 -0.134076 14 6 0 1.446890 1.254251 -0.173620 15 8 0 1.700594 2.420135 0.126443 16 8 0 2.208561 -2.121089 0.245269 17 8 0 2.350834 0.205798 0.170441 18 6 0 -2.133861 -0.999796 -0.819639 19 1 0 -3.100550 -1.499687 -0.654381 20 1 0 -1.660723 -1.340952 -1.750457 21 6 0 -2.338716 0.619611 -0.867210 22 1 0 -3.399306 0.862869 -0.706027 23 1 0 -1.979926 1.022603 -1.824725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1807373 0.7898547 0.6093115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1611167949 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=895364. SCF Done: E(RAM1) = 0.637945944425E-01 A.U. after 16 cycles Convg = 0.4951D-08 -V/T = 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005492144 -0.014599381 -0.013603827 2 1 0.000814300 0.000989399 0.000619104 3 6 0.003949998 0.016151515 -0.014601012 4 1 0.001271578 -0.001046406 0.001041566 5 6 -0.049197114 0.001249489 0.020060289 6 1 0.001791133 -0.004119242 0.003975270 7 6 -0.043052420 -0.014182778 0.019498239 8 1 -0.003924821 -0.000847653 0.001106994 9 6 0.016004104 0.015984875 -0.058181886 10 1 -0.000442462 -0.015372834 0.057578995 11 6 -0.021211282 -0.018359689 -0.026635057 12 1 0.007801393 0.032905294 0.034942611 13 6 0.032195083 0.021013625 -0.032299307 14 6 0.025976171 -0.008124793 -0.009083841 15 8 -0.005932618 -0.028746614 0.001201885 16 8 -0.007711931 0.028700367 -0.000911566 17 8 0.010030944 -0.010806536 0.023024143 18 6 0.017525823 0.048260873 -0.025580890 19 1 0.005189394 0.002375835 0.015172263 20 1 -0.008170431 -0.001026583 0.009215986 21 6 0.014177818 -0.049661663 -0.028462839 22 1 0.006043191 -0.000807069 0.013509834 23 1 -0.008619998 0.000069967 0.008413046 ------------------------------------------------------------------- Cartesian Forces: Max 0.058181886 RMS 0.021173390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040959973 RMS 0.007337086 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 Eigenvalues --- -0.04064 -0.00956 -0.00617 0.00129 0.00140 Eigenvalues --- 0.00284 0.00450 0.00510 0.00719 0.00804 Eigenvalues --- 0.01035 0.01298 0.01361 0.01501 0.01542 Eigenvalues --- 0.01736 0.01933 0.01988 0.02000 0.02061 Eigenvalues --- 0.02169 0.02432 0.02603 0.02679 0.03007 Eigenvalues --- 0.03291 0.04060 0.04349 0.04812 0.04858 Eigenvalues --- 0.05156 0.05474 0.06639 0.07512 0.07723 Eigenvalues --- 0.09481 0.10124 0.11353 0.11457 0.11626 Eigenvalues --- 0.13924 0.14522 0.19108 0.19791 0.21259 Eigenvalues --- 0.25003 0.25926 0.26738 0.28910 0.29816 Eigenvalues --- 0.30930 0.33815 0.35427 0.35829 0.35946 Eigenvalues --- 0.40854 0.41241 0.41292 0.51138 0.54910 Eigenvalues --- 0.60220 0.92632 0.937011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.41243 0.38676 0.24856 0.19618 0.15768 D84 D83 D35 R17 D104 1 0.15280 0.14367 -0.12643 0.12337 -0.12201 RFO step: Lambda0=9.493010521D-03 Lambda=-7.44310506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.213 Iteration 1 RMS(Cart)= 0.01990485 RMS(Int)= 0.00043149 Iteration 2 RMS(Cart)= 0.00029811 RMS(Int)= 0.00026126 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08435 0.00042 0.00000 -0.00035 -0.00035 2.08399 R2 2.63765 -0.01707 0.00000 -0.00191 -0.00182 2.63584 R3 2.60993 0.01024 0.00000 0.00212 0.00217 2.61210 R4 2.08315 0.00038 0.00000 0.00001 0.00001 2.08316 R5 2.60517 0.01053 0.00000 0.00576 0.00581 2.61097 R6 2.07368 -0.00035 0.00000 0.00166 0.00175 2.07543 R7 4.21238 -0.01692 0.00000 -0.03442 -0.03440 4.17798 R8 2.85785 -0.00592 0.00000 -0.00619 -0.00615 2.85170 R9 4.77617 -0.00372 0.00000 -0.01078 -0.01089 4.76528 R10 2.08229 0.00235 0.00000 0.00110 0.00125 2.08354 R11 4.27795 -0.01697 0.00000 0.00858 0.00857 4.28652 R12 2.85558 -0.00723 0.00000 -0.00818 -0.00810 2.84748 R13 5.16219 -0.01069 0.00000 0.00529 0.00518 5.16737 R14 2.05586 0.01058 0.00000 0.00116 0.00130 2.05716 R15 2.72690 -0.02317 0.00000 -0.00757 -0.00619 2.72070 R16 2.84175 -0.00585 0.00000 0.00499 0.00535 2.84710 R17 4.86704 -0.00292 0.00000 0.00565 0.00552 4.87256 R18 4.40629 0.00551 0.00000 0.02833 0.02824 4.43453 R19 3.43670 0.01684 0.00000 0.06538 0.06514 3.50184 R20 2.07531 0.01493 0.00000 0.00331 0.00331 2.07862 R21 2.85115 -0.00885 0.00000 -0.01106 -0.01067 2.84048 R22 4.89847 -0.00390 0.00000 0.01385 0.01387 4.91234 R23 4.63780 0.00184 0.00000 0.01994 0.01986 4.65766 R24 2.31992 -0.02603 0.00000 0.00045 0.00045 2.32038 R25 2.76997 -0.03429 0.00000 -0.07303 -0.07385 2.69612 R26 2.32497 -0.02652 0.00000 -0.00882 -0.00882 2.31615 R27 2.69559 -0.02242 0.00000 0.04684 0.04614 2.74173 R28 2.08015 0.01243 0.00000 0.00750 0.00750 2.08765 R29 2.07584 0.00753 0.00000 0.00724 0.00761 2.08344 R30 3.08593 -0.04096 0.00000 -0.03670 -0.03723 3.04870 R31 2.07870 0.01237 0.00000 0.00797 0.00797 2.08667 R32 2.07695 0.00890 0.00000 0.00832 0.00867 2.08562 A1 2.07049 0.00243 0.00000 0.00313 0.00314 2.07363 A2 2.09788 0.00053 0.00000 0.00128 0.00128 2.09916 A3 2.10317 -0.00268 0.00000 -0.00402 -0.00403 2.09913 A4 2.07379 0.00274 0.00000 0.00279 0.00278 2.07657 A5 2.09153 -0.00310 0.00000 -0.00126 -0.00127 2.09026 A6 2.10433 0.00073 0.00000 -0.00055 -0.00056 2.10377 A7 2.08743 -0.00533 0.00000 -0.00456 -0.00455 2.08288 A8 1.84202 -0.00645 0.00000 -0.01078 -0.01076 1.83126 A9 2.11764 -0.00324 0.00000 -0.00428 -0.00437 2.11327 A10 2.04779 0.00757 0.00000 0.00538 0.00535 2.05314 A11 2.07910 -0.00398 0.00000 -0.00003 -0.00002 2.07908 A12 1.74069 -0.00331 0.00000 -0.00957 -0.00948 1.73121 A13 2.11039 -0.00182 0.00000 0.00003 -0.00014 2.11025 A14 2.04234 0.00464 0.00000 0.00264 0.00277 2.04511 A15 2.28909 -0.01062 0.00000 -0.03026 -0.03017 2.25892 A16 1.77030 0.00462 0.00000 0.00976 0.00970 1.78000 A17 1.88929 -0.00020 0.00000 -0.02516 -0.02516 1.86414 A18 0.97582 -0.00004 0.00000 -0.00121 -0.00120 0.97462 A19 1.93165 -0.00919 0.00000 -0.03181 -0.03172 1.89993 A20 2.21496 0.00481 0.00000 0.01163 0.01155 2.22651 A21 1.65038 0.00075 0.00000 -0.01718 -0.01704 1.63334 A22 0.90845 0.00155 0.00000 0.00102 0.00105 0.90951 A23 1.08074 0.00140 0.00000 0.00012 0.00022 1.08095 A24 2.05875 0.00165 0.00000 0.01387 0.01377 2.07253 A25 1.52875 0.00917 0.00000 0.03576 0.03565 1.56440 A26 2.00005 -0.00664 0.00000 -0.01676 -0.01662 1.98342 A27 1.56227 -0.00841 0.00000 -0.01660 -0.01639 1.54588 A28 1.86855 -0.00374 0.00000 -0.00376 -0.00385 1.86470 A29 1.53367 -0.00004 0.00000 0.00081 0.00076 1.53443 A30 1.70402 -0.00078 0.00000 -0.00420 -0.00430 1.69972 A31 2.51305 -0.00052 0.00000 -0.02567 -0.02599 2.48706 A32 2.67727 0.00431 0.00000 -0.00241 -0.00313 2.67414 A33 1.97704 -0.00131 0.00000 -0.00912 -0.00938 1.96766 A34 2.18291 -0.01120 0.00000 -0.01783 -0.01766 2.16525 A35 1.87482 -0.00001 0.00000 -0.03178 -0.03177 1.84305 A36 0.93346 0.00076 0.00000 -0.00334 -0.00324 0.93023 A37 2.38025 -0.00015 0.00000 -0.00917 -0.00938 2.37087 A38 1.93814 -0.01183 0.00000 -0.02271 -0.02253 1.91562 A39 1.65005 0.00033 0.00000 -0.02143 -0.02118 1.62886 A40 0.86639 0.00168 0.00000 -0.00236 -0.00227 0.86412 A41 1.00003 0.00239 0.00000 -0.00232 -0.00218 0.99785 A42 1.77321 0.00942 0.00000 0.03193 0.03190 1.80511 A43 1.87630 -0.00197 0.00000 -0.00118 -0.00222 1.87408 A44 1.68073 -0.00352 0.00000 -0.00683 -0.00719 1.67355 A45 1.83098 -0.00370 0.00000 -0.00428 -0.00464 1.82634 A46 1.75097 0.00640 0.00000 0.03425 0.03426 1.78523 A47 1.79036 -0.00579 0.00000 -0.00270 -0.00252 1.78784 A48 1.35945 -0.00861 0.00000 -0.00476 -0.00450 1.35494 A49 2.48992 -0.00012 0.00000 -0.03292 -0.03336 2.45656 A50 2.56872 0.00520 0.00000 -0.00255 -0.00345 2.56527 A51 2.30844 0.01437 0.00000 -0.00436 -0.00462 2.30382 A52 1.88498 0.00322 0.00000 0.01618 0.01670 1.90168 A53 2.08961 -0.01757 0.00000 -0.01188 -0.01214 2.07747 A54 2.28222 0.01399 0.00000 0.02676 0.02630 2.30852 A55 1.89828 0.00038 0.00000 -0.01057 -0.00969 1.88859 A56 2.10251 -0.01438 0.00000 -0.01634 -0.01679 2.08572 A57 1.88386 0.00169 0.00000 -0.00132 -0.00171 1.88215 A58 1.81021 0.00591 0.00000 0.00919 0.00924 1.81946 A59 1.90365 -0.00367 0.00000 -0.00368 -0.00361 1.90004 A60 1.96710 0.00596 0.00000 0.00571 0.00578 1.97288 A61 2.73356 0.00513 0.00000 0.00235 0.00227 2.73583 A62 1.60912 0.00039 0.00000 0.00323 0.00337 1.61250 A63 1.94382 -0.00042 0.00000 -0.00306 -0.00309 1.94073 A64 1.92256 -0.00553 0.00000 -0.00701 -0.00708 1.91548 A65 1.91488 -0.00187 0.00000 -0.00078 -0.00088 1.91400 A66 1.95431 0.00400 0.00000 0.00664 0.00683 1.96114 A67 1.83714 0.00529 0.00000 0.00402 0.00401 1.84116 A68 1.89067 -0.00193 0.00000 0.00097 0.00096 1.89163 A69 1.45879 0.00322 0.00000 0.00323 0.00344 1.46223 A70 2.86324 0.00178 0.00000 0.00534 0.00524 2.86848 A71 1.91345 -0.00514 0.00000 -0.00870 -0.00876 1.90468 A72 1.92627 -0.00159 0.00000 -0.00252 -0.00263 1.92365 A73 1.94048 -0.00027 0.00000 0.00006 0.00003 1.94051 D1 -0.00644 0.00004 0.00000 0.00326 0.00326 -0.00319 D2 -2.97298 -0.00244 0.00000 -0.00292 -0.00294 -2.97593 D3 2.97205 0.00206 0.00000 0.00610 0.00612 2.97817 D4 0.00551 -0.00043 0.00000 -0.00009 -0.00008 0.00543 D5 0.01866 -0.00075 0.00000 0.00592 0.00592 0.02458 D6 1.95461 -0.00197 0.00000 -0.00277 -0.00279 1.95181 D7 -2.77413 0.00217 0.00000 -0.00329 -0.00330 -2.77743 D8 -2.95727 -0.00296 0.00000 0.00288 0.00286 -2.95442 D9 -1.02133 -0.00419 0.00000 -0.00581 -0.00586 -1.02719 D10 0.53312 -0.00005 0.00000 -0.00633 -0.00636 0.52676 D11 2.89240 0.00407 0.00000 0.01705 0.01702 2.90942 D12 1.10960 0.00257 0.00000 0.01282 0.01285 1.12245 D13 -0.51830 0.00082 0.00000 0.00283 0.00286 -0.51545 D14 -0.07104 0.00134 0.00000 0.01042 0.01039 -0.06065 D15 -1.85384 -0.00016 0.00000 0.00619 0.00622 -1.84762 D16 2.80145 -0.00190 0.00000 -0.00380 -0.00378 2.79767 D17 2.86980 -0.00051 0.00000 -0.01211 -0.01200 2.85780 D18 -0.89504 -0.00549 0.00000 -0.01358 -0.01357 -0.90861 D19 1.06753 -0.00769 0.00000 -0.02240 -0.02257 1.04496 D20 -2.49264 -0.00143 0.00000 -0.00167 -0.00154 -2.49418 D21 -1.61807 0.00181 0.00000 0.00307 0.00302 -1.61505 D22 2.59218 0.00089 0.00000 0.00347 0.00342 2.59560 D23 0.46093 0.00188 0.00000 0.00324 0.00324 0.46417 D24 1.26028 -0.00323 0.00000 -0.01227 -0.01235 1.24793 D25 -0.81266 -0.00415 0.00000 -0.01187 -0.01195 -0.82461 D26 -2.94391 -0.00316 0.00000 -0.01209 -0.01213 -2.95603 D27 0.94087 0.00479 0.00000 0.00307 0.00309 0.94396 D28 3.11745 0.00691 0.00000 0.02516 0.02488 -3.14085 D29 -1.12845 0.00802 0.00000 0.03091 0.03123 -1.09721 D30 2.54163 0.00122 0.00000 0.00274 0.00256 2.54419 D31 -0.51541 -0.00126 0.00000 0.00727 0.00727 -0.50814 D32 1.56247 -0.00205 0.00000 0.00282 0.00286 1.56533 D33 -2.64365 -0.00051 0.00000 0.00550 0.00551 -2.63814 D34 2.96793 0.00323 0.00000 -0.00125 -0.00125 2.96668 D35 -1.23737 0.00243 0.00000 -0.00571 -0.00567 -1.24304 D36 0.83969 0.00397 0.00000 -0.00302 -0.00302 0.83668 D37 -0.04073 0.00080 0.00000 0.00683 0.00687 -0.03386 D38 -0.01124 0.00092 0.00000 0.00732 0.00730 -0.00394 D39 -2.42522 0.00867 0.00000 0.01039 0.01047 -2.41475 D40 2.02773 -0.00130 0.00000 -0.03873 -0.03891 1.98882 D41 -0.60552 0.00340 0.00000 0.01126 0.01133 -0.59419 D42 -1.02218 0.00127 0.00000 0.01222 0.01224 -1.00994 D43 -0.10709 0.00089 0.00000 0.01153 0.01158 -0.09551 D44 -0.07759 0.00101 0.00000 0.01202 0.01201 -0.06558 D45 -2.49158 0.00877 0.00000 0.01509 0.01518 -2.47640 D46 1.96137 -0.00121 0.00000 -0.03403 -0.03420 1.92717 D47 -0.67188 0.00349 0.00000 0.01596 0.01604 -0.65583 D48 -1.08854 0.00136 0.00000 0.01692 0.01695 -1.07159 D49 2.58011 -0.00900 0.00000 -0.01374 -0.01381 2.56631 D50 2.60961 -0.00888 0.00000 -0.01325 -0.01337 2.59623 D51 0.19562 -0.00113 0.00000 -0.01018 -0.01021 0.18542 D52 -1.63462 -0.01110 0.00000 -0.05930 -0.05958 -1.69420 D53 2.01533 -0.00640 0.00000 -0.00931 -0.00934 2.00598 D54 1.59866 -0.00853 0.00000 -0.00835 -0.00843 1.59022 D55 -2.01893 0.00040 0.00000 0.03182 0.03193 -1.98701 D56 -1.98944 0.00051 0.00000 0.03231 0.03236 -1.95708 D57 1.87976 0.00827 0.00000 0.03538 0.03553 1.91529 D58 0.04952 -0.00170 0.00000 -0.01374 -0.01385 0.03568 D59 -2.58372 0.00300 0.00000 0.03625 0.03639 -2.54733 D60 -3.00039 0.00086 0.00000 0.03721 0.03730 -2.96309 D61 0.54054 -0.00169 0.00000 0.00199 0.00189 0.54243 D62 0.57004 -0.00158 0.00000 0.00248 0.00232 0.57236 D63 -1.84395 0.00618 0.00000 0.00555 0.00549 -1.83846 D64 2.60900 -0.00379 0.00000 -0.04357 -0.04389 2.56511 D65 -0.02424 0.00091 0.00000 0.00642 0.00635 -0.01789 D66 -0.44091 -0.00123 0.00000 0.00738 0.00726 -0.43365 D67 0.94789 0.00077 0.00000 0.00522 0.00515 0.95304 D68 0.97738 0.00088 0.00000 0.00571 0.00558 0.98296 D69 -1.43660 0.00864 0.00000 0.00877 0.00875 -1.42785 D70 3.01634 -0.00133 0.00000 -0.04035 -0.04062 2.97572 D71 0.38310 0.00337 0.00000 0.00964 0.00962 0.39271 D72 -0.03357 0.00123 0.00000 0.01060 0.01052 -0.02304 D73 1.09991 -0.00302 0.00000 0.00178 0.00178 1.10169 D74 -2.02191 -0.00432 0.00000 0.00539 0.00532 -2.01659 D75 0.71137 -0.00383 0.00000 -0.00309 -0.00312 0.70825 D76 -2.41045 -0.00513 0.00000 0.00051 0.00041 -2.41004 D77 -1.21823 0.00476 0.00000 0.02609 0.02630 -1.19193 D78 1.94313 0.00346 0.00000 0.02969 0.02983 1.97297 D79 2.99587 0.00047 0.00000 0.00025 0.00034 2.99620 D80 -0.12595 -0.00083 0.00000 0.00386 0.00387 -0.12208 D81 1.06093 0.00693 0.00000 0.02658 0.02602 1.08696 D82 -2.06089 0.00563 0.00000 0.03019 0.02956 -2.03133 D83 0.24933 0.00323 0.00000 0.06131 0.06152 0.31084 D84 -2.87250 0.00193 0.00000 0.06492 0.06506 -2.80744 D85 -0.32798 0.00750 0.00000 0.02046 0.02031 -0.30767 D86 2.52160 0.00543 0.00000 0.00758 0.00755 2.52915 D87 1.37870 0.00076 0.00000 -0.00893 -0.00895 1.36975 D88 -2.05490 -0.00131 0.00000 -0.02182 -0.02171 -2.07661 D89 -2.81130 0.00113 0.00000 0.00334 0.00318 -2.80811 D90 0.03828 -0.00094 0.00000 -0.00954 -0.00958 0.02871 D91 -0.77574 -0.00607 0.00000 -0.01891 -0.01846 -0.79420 D92 2.07384 -0.00814 0.00000 -0.03180 -0.03122 2.04262 D93 -0.94211 0.00119 0.00000 -0.00593 -0.00598 -0.94809 D94 2.17927 0.00013 0.00000 -0.01535 -0.01541 2.16386 D95 -0.59939 0.00286 0.00000 -0.00075 -0.00073 -0.60012 D96 2.52199 0.00180 0.00000 -0.01018 -0.01016 2.51183 D97 -3.07530 0.00389 0.00000 0.02375 0.02370 -3.05160 D98 0.04608 0.00283 0.00000 0.01433 0.01426 0.06035 D99 1.36192 -0.00821 0.00000 -0.02354 -0.02384 1.33808 D100 -1.79989 -0.00926 0.00000 -0.03296 -0.03327 -1.83316 D101 -0.85713 -0.00758 0.00000 -0.03883 -0.03785 -0.89497 D102 2.26425 -0.00864 0.00000 -0.04825 -0.04728 2.21698 D103 -0.09766 -0.00223 0.00000 -0.06746 -0.06785 -0.16551 D104 3.02372 -0.00328 0.00000 -0.07689 -0.07728 2.94644 D105 -2.57151 -0.00388 0.00000 -0.00628 -0.00635 -2.57786 D106 -0.00912 -0.00709 0.00000 -0.01355 -0.01331 -0.02243 D107 0.03846 -0.00097 0.00000 -0.00969 -0.00971 0.02875 D108 2.60085 -0.00418 0.00000 -0.01696 -0.01667 2.58417 D109 1.84325 0.00694 0.00000 0.02125 0.02113 1.86438 D110 -1.87755 0.00373 0.00000 0.01398 0.01417 -1.86338 D111 -2.23154 0.00962 0.00000 0.04612 0.04506 -2.18648 D112 0.33085 0.00641 0.00000 0.03885 0.03809 0.36894 D113 0.15543 0.00284 0.00000 0.00453 0.00449 0.15992 D114 -2.96931 0.00135 0.00000 0.00756 0.00745 -2.96186 D115 -0.12493 -0.00370 0.00000 -0.01193 -0.01193 -0.13685 D116 2.99891 -0.00427 0.00000 -0.01963 -0.01937 2.97954 D117 0.03682 -0.00067 0.00000 -0.00746 -0.00746 0.02936 D118 0.98576 -0.00586 0.00000 -0.00921 -0.00918 0.97658 D119 -1.99546 -0.00637 0.00000 -0.01093 -0.01095 -2.00642 D120 2.14454 -0.00153 0.00000 -0.00350 -0.00346 2.14108 D121 -0.97037 0.00589 0.00000 0.00721 0.00717 -0.96320 D122 -0.02143 0.00070 0.00000 0.00546 0.00545 -0.01598 D123 -3.00266 0.00019 0.00000 0.00374 0.00368 -2.99898 D124 1.13735 0.00503 0.00000 0.01117 0.01117 1.14852 D125 2.04924 0.00675 0.00000 0.00294 0.00297 2.05221 D126 2.99818 0.00156 0.00000 0.00119 0.00125 2.99943 D127 0.01695 0.00105 0.00000 -0.00054 -0.00052 0.01643 D128 -2.12623 0.00589 0.00000 0.00690 0.00698 -2.11925 D129 -2.08808 0.00130 0.00000 -0.00609 -0.00614 -2.09422 D130 -1.13914 -0.00389 0.00000 -0.00783 -0.00786 -1.14700 D131 2.16282 -0.00440 0.00000 -0.00956 -0.00963 2.15318 D132 0.01964 0.00044 0.00000 -0.00212 -0.00214 0.01750 Item Value Threshold Converged? Maximum Force 0.040960 0.000450 NO RMS Force 0.007337 0.000300 NO Maximum Displacement 0.104367 0.001800 NO RMS Displacement 0.020006 0.001200 NO Predicted change in Energy=-1.735295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287900 0.795555 -0.288638 2 1 0 1.806258 1.331746 -1.101027 3 6 0 1.319463 -0.598858 -0.276368 4 1 0 1.858290 -1.127964 -1.079432 5 6 0 0.520388 -1.295226 0.609949 6 1 0 0.379965 -2.375867 0.473213 7 6 0 0.466124 1.481646 0.585782 8 1 0 0.318557 2.565199 0.445151 9 6 0 -1.551688 -0.826115 -0.002006 10 1 0 -2.480334 -1.331627 0.257094 11 6 0 -1.533840 0.613021 -0.039483 12 1 0 -2.495868 0.892274 0.414860 13 6 0 -1.703130 -1.297929 -1.424805 14 6 0 -1.724352 1.027186 -1.471801 15 8 0 -1.700539 2.121276 -2.023737 16 8 0 -1.638429 -2.414565 -1.931414 17 8 0 -1.936582 -0.168854 -2.265181 18 6 0 0.135990 -0.702601 1.943472 19 1 0 0.912963 -1.069164 2.638012 20 1 0 -0.861087 -1.078465 2.226484 21 6 0 0.126657 0.910669 1.938280 22 1 0 0.913297 1.279295 2.619907 23 1 0 -0.867248 1.287282 2.235577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102801 0.000000 3 C 1.394825 2.155056 0.000000 4 H 2.156530 2.460355 1.102360 0.000000 5 C 2.401646 3.388493 1.381668 2.161473 0.000000 6 H 3.385658 4.273048 2.145294 2.480607 1.098271 7 C 1.382262 2.159572 2.408316 3.394278 2.777507 8 H 2.147024 2.474939 3.396125 4.281890 3.869209 9 C 3.282565 4.140050 2.893169 3.588859 2.210894 10 H 4.361458 5.226176 3.906403 4.544385 3.021616 11 C 2.838594 3.577666 3.109035 3.952096 2.878024 12 H 3.849827 4.582504 4.154278 5.027222 3.731088 13 C 3.823586 4.397252 3.308122 3.582161 3.014011 14 C 3.244563 3.563066 3.652108 4.199279 3.842674 15 O 3.701199 3.711115 4.424120 4.910655 4.851938 16 O 4.644027 5.156574 3.845139 3.822075 3.517377 17 O 3.903087 4.197131 3.839545 4.089859 3.946110 18 C 2.924669 4.024592 2.517749 3.505025 1.509056 19 H 3.490421 4.532411 2.979939 3.836207 2.078041 20 H 3.802096 4.898589 3.353966 4.280950 2.137438 21 C 2.514141 3.497964 2.933619 4.032513 2.604891 22 H 2.972199 3.826941 3.475750 4.513648 3.289752 23 H 3.355313 4.275809 3.827414 4.924556 3.352245 6 7 8 9 10 6 H 0.000000 7 C 3.860117 0.000000 8 H 4.941528 1.102561 0.000000 9 C 2.521676 3.121349 3.898561 0.000000 10 H 3.052614 4.087071 4.801501 1.088604 0.000000 11 C 3.585939 2.268330 2.734455 1.439734 2.182995 12 H 4.353684 3.024892 3.274231 2.004523 2.229544 13 C 3.017235 4.058837 4.744229 1.506619 1.853096 14 C 4.448820 3.039468 3.195883 2.371674 3.020693 15 O 5.548653 3.451542 3.220128 3.577243 4.211034 16 O 3.139689 5.093709 5.854563 2.500663 2.582852 17 O 4.211424 4.077393 4.461681 2.387906 2.830120 18 C 2.240761 2.592922 3.599558 2.578449 3.175641 19 H 2.584166 3.304231 4.286088 3.619844 4.153566 20 H 2.509466 3.317764 4.223860 2.346653 2.562138 21 C 3.607202 1.506819 2.236903 3.098059 3.827620 22 H 4.272347 2.092505 2.595541 4.169332 4.890453 23 H 4.252074 2.130137 2.498967 3.153044 3.657202 11 12 13 14 15 11 C 0.000000 12 H 1.099959 0.000000 13 C 2.366327 2.968129 0.000000 14 C 1.503118 2.042776 2.325686 0.000000 15 O 2.497976 2.844249 3.471265 1.225656 0.000000 16 O 3.571641 4.144320 1.227891 3.473366 4.537205 17 O 2.393169 2.936224 1.426724 1.450863 2.314888 18 C 2.907113 3.436125 3.883564 4.256422 5.204409 19 H 3.998195 4.517717 4.837639 5.314196 6.224243 20 H 2.906601 3.136607 3.753547 4.342385 5.385852 21 C 2.599498 3.032950 4.419996 3.881812 4.527891 22 H 3.674882 4.078532 5.463283 4.874713 5.394859 23 H 2.464726 2.474560 4.558554 3.814044 4.419466 16 17 18 19 20 16 O 0.000000 17 O 2.289871 0.000000 18 C 4.592835 4.721568 0.000000 19 H 5.403643 5.742104 1.104735 0.000000 20 H 4.435938 4.707349 1.102511 1.821179 0.000000 21 C 5.398818 4.805352 1.613305 2.242239 2.239498 22 H 6.392999 5.838067 2.233759 2.348529 2.976953 23 H 5.626918 4.849807 2.247542 2.980594 2.365773 21 22 23 21 C 0.000000 22 H 1.104221 0.000000 23 H 1.103663 1.821569 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 -1.317613 0.687776 1.458518 2 1 0 -1.076642 1.288697 2.351265 3 6 0 -1.151686 -0.695999 1.514833 4 1 0 -0.781683 -1.152007 2.447761 5 6 0 -1.256243 -1.446899 0.359748 6 1 0 -0.912934 -2.490128 0.363147 7 6 0 -1.592137 1.308202 0.254211 8 1 0 -1.543737 2.408049 0.193906 9 6 0 0.421704 -0.772043 -0.911911 10 1 0 0.858251 -1.245922 -1.789364 11 6 0 0.238955 0.656042 -0.915024 12 1 0 0.434212 0.936216 -1.960627 13 6 0 1.688437 -1.048288 -0.144463 14 6 0 1.413229 1.260454 -0.197299 15 8 0 1.675751 2.412099 0.129852 16 8 0 2.199466 -2.093208 0.248864 17 8 0 2.328028 0.191162 0.155919 18 6 0 -2.142715 -1.005410 -0.778894 19 1 0 -3.107519 -1.506361 -0.582323 20 1 0 -1.701066 -1.349624 -1.728628 21 6 0 -2.358318 0.592665 -0.828137 22 1 0 -3.421672 0.820429 -0.636550 23 1 0 -2.034847 0.991233 -1.805163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911885 0.8013128 0.6188165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 461.5395945016 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=895364. SCF Done: E(RAM1) = 0.477495337257E-01 A.U. after 15 cycles Convg = 0.5023D-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 0.004830510 -0.013056630 -0.012528622 2 1 0.000733742 0.000910856 0.000627612 3 6 0.003604042 0.014269697 -0.013164449 4 1 0.001104086 -0.000981138 0.000970093 5 6 -0.046548622 0.001213930 0.016846043 6 1 0.001621006 -0.003472528 0.004154040 7 6 -0.040011786 -0.012689584 0.016508566 8 1 -0.003638127 -0.001262046 0.001282609 9 6 0.014536948 0.012554621 -0.054656439 10 1 0.002048838 -0.014294672 0.054007507 11 6 -0.020857106 -0.015414921 -0.025247536 12 1 0.009956484 0.030002538 0.031212844 13 6 0.031469896 0.012259753 -0.022957512 14 6 0.021848249 -0.016316487 -0.011800973 15 8 -0.006032192 -0.024068640 0.000197816 16 8 -0.006953443 0.020634766 -0.000441993 17 8 0.008862784 0.010857611 0.019197803 18 6 0.015265309 0.041405457 -0.021461662 19 1 0.003824165 0.001744087 0.013005341 20 1 -0.006084117 -0.000993214 0.008790758 21 6 0.012049860 -0.043316477 -0.023969468 22 1 0.004335714 -0.000120755 0.011692334 23 1 -0.005966241 0.000133777 0.007735287 ------------------------------------------------------------------- Cartesian Forces: Max 0.054656439 RMS 0.018961631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035049800 RMS 0.006356752 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 5 6 7 Eigenvalues --- -0.03772 -0.01659 -0.00655 0.00132 0.00140 Eigenvalues --- 0.00285 0.00436 0.00508 0.00720 0.00803 Eigenvalues --- 0.01031 0.01217 0.01350 0.01511 0.01653 Eigenvalues --- 0.01734 0.01936 0.01978 0.02003 0.02059 Eigenvalues --- 0.02217 0.02442 0.02575 0.02679 0.03006 Eigenvalues --- 0.03281 0.04043 0.04339 0.04784 0.05094 Eigenvalues --- 0.05302 0.06323 0.07115 0.07500 0.07897 Eigenvalues --- 0.09477 0.10082 0.11349 0.11456 0.11624 Eigenvalues --- 0.14195 0.15487 0.19089 0.19803 0.21378 Eigenvalues --- 0.25021 0.25900 0.26676 0.28902 0.29737 Eigenvalues --- 0.30888 0.33838 0.35425 0.35824 0.35906 Eigenvalues --- 0.40852 0.41240 0.41289 0.51119 0.54899 Eigenvalues --- 0.60205 0.92653 0.937391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.42030 0.40469 0.26382 0.19807 0.16280 D84 D35 D83 D118 R17 1 0.13231 -0.12882 0.12469 0.12404 0.12265 RFO step: Lambda0=1.258189720D-02 Lambda=-6.56551196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.01937950 RMS(Int)= 0.00041620 Iteration 2 RMS(Cart)= 0.00030221 RMS(Int)= 0.00023675 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08399 0.00033 0.00000 0.00016 0.00016 2.08416 R2 2.63584 -0.01491 0.00000 -0.00053 -0.00040 2.63544 R3 2.61210 0.00953 0.00000 0.00355 0.00355 2.61564 R4 2.08316 0.00030 0.00000 -0.00020 -0.00020 2.08296 R5 2.61097 0.00967 0.00000 0.00151 0.00165 2.61262 R6 2.07543 -0.00037 0.00000 0.00056 0.00064 2.07607 R7 4.17798 -0.01641 0.00000 0.02407 0.02411 4.20209 R8 2.85170 -0.00476 0.00000 -0.01057 -0.01068 2.84103 R9 4.76528 -0.00405 0.00000 0.02365 0.02356 4.78884 R10 2.08354 0.00215 0.00000 0.00143 0.00154 2.08507 R11 4.28652 -0.01612 0.00000 -0.02038 -0.02037 4.26616 R12 2.84748 -0.00578 0.00000 -0.00867 -0.00867 2.83881 R13 5.16737 -0.01042 0.00000 -0.02423 -0.02437 5.14301 R14 2.05716 0.00882 0.00000 0.00166 0.00180 2.05896 R15 2.72070 -0.01849 0.00000 -0.00871 -0.00760 2.71310 R16 2.84710 -0.00562 0.00000 -0.00853 -0.00817 2.83892 R17 4.87256 -0.00318 0.00000 0.02049 0.02057 4.89313 R18 4.43453 0.00528 0.00000 0.02678 0.02680 4.46133 R19 3.50184 0.01533 0.00000 0.06709 0.06686 3.56871 R20 2.07862 0.01180 0.00000 0.00073 0.00073 2.07935 R21 2.84048 -0.00633 0.00000 0.00135 0.00165 2.84213 R22 4.91234 -0.00340 0.00000 0.00822 0.00828 4.92062 R23 4.65766 0.00209 0.00000 0.02147 0.02149 4.67915 R24 2.32038 -0.01895 0.00000 -0.00605 -0.00605 2.31433 R25 2.69612 -0.01765 0.00000 0.03617 0.03548 2.73160 R26 2.31615 -0.02169 0.00000 0.00041 0.00041 2.31656 R27 2.74173 -0.02960 0.00000 -0.05700 -0.05760 2.68413 R28 2.08765 0.01029 0.00000 0.00735 0.00735 2.09500 R29 2.08344 0.00638 0.00000 0.00523 0.00492 2.08837 R30 3.04870 -0.03505 0.00000 -0.01245 -0.01289 3.03581 R31 2.08667 0.01027 0.00000 0.00703 0.00703 2.09370 R32 2.08562 0.00726 0.00000 0.00585 0.00604 2.09166 A1 2.07363 0.00224 0.00000 0.00150 0.00154 2.07517 A2 2.09916 0.00041 0.00000 -0.00073 -0.00070 2.09846 A3 2.09913 -0.00239 0.00000 -0.00025 -0.00032 2.09881 A4 2.07657 0.00245 0.00000 0.00168 0.00165 2.07822 A5 2.09026 -0.00264 0.00000 -0.00216 -0.00209 2.08817 A6 2.10377 0.00052 0.00000 0.00054 0.00051 2.10428 A7 2.08288 -0.00461 0.00000 -0.00038 -0.00033 2.08255 A8 1.83126 -0.00600 0.00000 -0.01826 -0.01819 1.81307 A9 2.11327 -0.00274 0.00000 0.00222 0.00200 2.11527 A10 2.05314 0.00628 0.00000 0.00249 0.00251 2.05566 A11 2.07908 -0.00341 0.00000 -0.00170 -0.00167 2.07741 A12 1.73121 -0.00306 0.00000 -0.00516 -0.00514 1.72608 A13 2.11025 -0.00161 0.00000 -0.00069 -0.00081 2.10944 A14 2.04511 0.00393 0.00000 0.00166 0.00175 2.04686 A15 2.25892 -0.00998 0.00000 -0.02752 -0.02729 2.23163 A16 1.78000 0.00451 0.00000 0.00335 0.00324 1.78324 A17 1.86414 -0.00037 0.00000 -0.02800 -0.02821 1.83593 A18 0.97462 0.00000 0.00000 -0.00738 -0.00739 0.96722 A19 1.89993 -0.00871 0.00000 -0.02347 -0.02336 1.87656 A20 2.22651 0.00471 0.00000 0.00145 0.00137 2.22788 A21 1.63334 0.00066 0.00000 -0.01818 -0.01818 1.61516 A22 0.90951 0.00147 0.00000 -0.00585 -0.00582 0.90369 A23 1.08095 0.00115 0.00000 -0.00787 -0.00781 1.07315 A24 2.07253 0.00140 0.00000 0.01320 0.01296 2.08549 A25 1.56440 0.00881 0.00000 0.04366 0.04378 1.60817 A26 1.98342 -0.00656 0.00000 -0.01885 -0.01867 1.96475 A27 1.54588 -0.00805 0.00000 -0.01726 -0.01697 1.52891 A28 1.86470 -0.00362 0.00000 -0.00268 -0.00306 1.86164 A29 1.53443 0.00037 0.00000 0.00043 0.00031 1.53474 A30 1.69972 -0.00027 0.00000 -0.00074 -0.00100 1.69872 A31 2.48706 -0.00068 0.00000 -0.03324 -0.03366 2.45340 A32 2.67414 0.00358 0.00000 -0.01296 -0.01393 2.66021 A33 1.96766 -0.00170 0.00000 -0.00150 -0.00169 1.96598 A34 2.16525 -0.01013 0.00000 -0.03349 -0.03336 2.13189 A35 1.84305 -0.00012 0.00000 -0.03131 -0.03134 1.81171 A36 0.93023 0.00062 0.00000 -0.00142 -0.00141 0.92881 A37 2.37087 -0.00058 0.00000 0.00112 0.00099 2.37185 A38 1.91562 -0.01079 0.00000 -0.03901 -0.03884 1.87678 A39 1.62886 0.00015 0.00000 -0.02465 -0.02447 1.60439 A40 0.86412 0.00165 0.00000 0.00082 0.00085 0.86496 A41 0.99785 0.00207 0.00000 0.00119 0.00125 0.99910 A42 1.80511 0.00884 0.00000 0.03637 0.03629 1.84140 A43 1.87408 -0.00130 0.00000 -0.00057 -0.00111 1.87297 A44 1.67355 -0.00369 0.00000 -0.00117 -0.00137 1.67218 A45 1.82634 -0.00366 0.00000 -0.00251 -0.00273 1.82361 A46 1.78523 0.00550 0.00000 0.03580 0.03540 1.82063 A47 1.78784 -0.00536 0.00000 -0.01686 -0.01673 1.77111 A48 1.35494 -0.00760 0.00000 -0.01908 -0.01867 1.33627 A49 2.45656 -0.00032 0.00000 -0.03260 -0.03294 2.42363 A50 2.56527 0.00421 0.00000 -0.00707 -0.00785 2.55742 A51 2.30382 0.01126 0.00000 0.01853 0.01828 2.32210 A52 1.90168 0.00043 0.00000 -0.00773 -0.00722 1.89446 A53 2.07747 -0.01167 0.00000 -0.01086 -0.01111 2.06636 A54 2.30852 0.01223 0.00000 0.00100 0.00065 2.30917 A55 1.88859 0.00238 0.00000 0.01128 0.01197 1.90056 A56 2.08572 -0.01462 0.00000 -0.01240 -0.01275 2.07297 A57 1.88215 0.00171 0.00000 -0.00167 -0.00198 1.88017 A58 1.81946 0.00549 0.00000 0.00839 0.00839 1.82784 A59 1.90004 -0.00340 0.00000 0.00089 0.00095 1.90099 A60 1.97288 0.00504 0.00000 0.00428 0.00441 1.97728 A61 2.73583 0.00428 0.00000 0.01499 0.01493 2.75077 A62 1.61250 0.00024 0.00000 -0.00423 -0.00410 1.60839 A63 1.94073 -0.00097 0.00000 -0.00244 -0.00238 1.93835 A64 1.91548 -0.00455 0.00000 -0.00927 -0.00935 1.90612 A65 1.91400 -0.00135 0.00000 -0.00147 -0.00167 1.91233 A66 1.96114 0.00351 0.00000 0.00184 0.00196 1.96310 A67 1.84116 0.00474 0.00000 0.00835 0.00834 1.84950 A68 1.89163 -0.00200 0.00000 0.00083 0.00086 1.89250 A69 1.46223 0.00312 0.00000 0.00504 0.00523 1.46745 A70 2.86848 0.00107 0.00000 0.00109 0.00097 2.86945 A71 1.90468 -0.00436 0.00000 -0.00811 -0.00817 1.89652 A72 1.92365 -0.00103 0.00000 -0.00157 -0.00168 1.92196 A73 1.94051 -0.00061 0.00000 -0.00091 -0.00091 1.93959 D1 -0.00319 -0.00001 0.00000 -0.00191 -0.00193 -0.00511 D2 -2.97593 -0.00228 0.00000 -0.00237 -0.00242 -2.97835 D3 2.97817 0.00187 0.00000 0.00174 0.00176 2.97993 D4 0.00543 -0.00040 0.00000 0.00128 0.00126 0.00670 D5 0.02458 -0.00080 0.00000 -0.00345 -0.00345 0.02113 D6 1.95181 -0.00184 0.00000 -0.01201 -0.01210 1.93972 D7 -2.77743 0.00210 0.00000 -0.00133 -0.00132 -2.77875 D8 -2.95442 -0.00286 0.00000 -0.00736 -0.00739 -2.96181 D9 -1.02719 -0.00391 0.00000 -0.01592 -0.01604 -1.04323 D10 0.52676 0.00003 0.00000 -0.00524 -0.00526 0.52149 D11 2.90942 0.00392 0.00000 -0.00935 -0.00931 2.90011 D12 1.12245 0.00227 0.00000 0.00123 0.00124 1.12369 D13 -0.51545 0.00060 0.00000 0.00873 0.00876 -0.50669 D14 -0.06065 0.00143 0.00000 -0.00993 -0.00992 -0.07057 D15 -1.84762 -0.00022 0.00000 0.00065 0.00064 -1.84698 D16 2.79767 -0.00189 0.00000 0.00815 0.00815 2.80582 D17 2.85780 -0.00032 0.00000 -0.00093 -0.00105 2.85674 D18 -0.90861 -0.00486 0.00000 -0.01041 -0.01040 -0.91901 D19 1.04496 -0.00713 0.00000 -0.02180 -0.02218 1.02278 D20 -2.49418 -0.00147 0.00000 -0.00575 -0.00545 -2.49963 D21 -1.61505 0.00118 0.00000 -0.00905 -0.00904 -1.62410 D22 2.59560 0.00102 0.00000 -0.01108 -0.01120 2.58439 D23 0.46417 0.00180 0.00000 -0.01271 -0.01272 0.45146 D24 1.24793 -0.00376 0.00000 0.00829 0.00831 1.25624 D25 -0.82461 -0.00393 0.00000 0.00626 0.00615 -0.81846 D26 -2.95603 -0.00314 0.00000 0.00462 0.00464 -2.95140 D27 0.94396 0.00432 0.00000 0.00345 0.00345 0.94741 D28 -3.14085 0.00608 0.00000 0.02519 0.02468 -3.11617 D29 -1.09721 0.00687 0.00000 0.02409 0.02433 -1.07289 D30 2.54419 0.00103 0.00000 0.00070 0.00055 2.54474 D31 -0.50814 -0.00108 0.00000 -0.00189 -0.00188 -0.51002 D32 1.56533 -0.00151 0.00000 -0.00551 -0.00549 1.55984 D33 -2.63814 -0.00068 0.00000 -0.00169 -0.00163 -2.63977 D34 2.96668 0.00311 0.00000 0.00081 0.00085 2.96753 D35 -1.24304 0.00269 0.00000 -0.00281 -0.00277 -1.24581 D36 0.83668 0.00351 0.00000 0.00102 0.00110 0.83777 D37 -0.03386 0.00071 0.00000 0.00551 0.00547 -0.02839 D38 -0.00394 0.00070 0.00000 0.00664 0.00658 0.00265 D39 -2.41475 0.00802 0.00000 0.02032 0.02032 -2.39443 D40 1.98882 -0.00118 0.00000 -0.03375 -0.03402 1.95480 D41 -0.59419 0.00291 0.00000 0.00852 0.00857 -0.58561 D42 -1.00994 0.00129 0.00000 0.00792 0.00796 -1.00199 D43 -0.09551 0.00084 0.00000 0.00911 0.00913 -0.08638 D44 -0.06558 0.00083 0.00000 0.01024 0.01024 -0.05534 D45 -2.47640 0.00815 0.00000 0.02392 0.02398 -2.45242 D46 1.92717 -0.00105 0.00000 -0.03015 -0.03036 1.89681 D47 -0.65583 0.00304 0.00000 0.01213 0.01223 -0.64360 D48 -1.07159 0.00142 0.00000 0.01152 0.01162 -1.05997 D49 2.56631 -0.00848 0.00000 -0.02036 -0.02045 2.54586 D50 2.59623 -0.00849 0.00000 -0.01923 -0.01934 2.57690 D51 0.18542 -0.00117 0.00000 -0.00555 -0.00560 0.17982 D52 -1.69420 -0.01037 0.00000 -0.05962 -0.05994 -1.75413 D53 2.00598 -0.00627 0.00000 -0.01735 -0.01735 1.98864 D54 1.59022 -0.00790 0.00000 -0.01795 -0.01796 1.57226 D55 -1.98701 0.00052 0.00000 0.03592 0.03624 -1.95076 D56 -1.95708 0.00051 0.00000 0.03705 0.03735 -1.91973 D57 1.91529 0.00783 0.00000 0.05073 0.05109 1.96638 D58 0.03568 -0.00137 0.00000 -0.00334 -0.00325 0.03243 D59 -2.54733 0.00273 0.00000 0.03894 0.03934 -2.50798 D60 -2.96309 0.00110 0.00000 0.03834 0.03873 -2.92436 D61 0.54243 -0.00139 0.00000 -0.00168 -0.00176 0.54067 D62 0.57236 -0.00140 0.00000 -0.00055 -0.00065 0.57170 D63 -1.83846 0.00592 0.00000 0.01313 0.01308 -1.82537 D64 2.56511 -0.00328 0.00000 -0.04094 -0.04125 2.52386 D65 -0.01789 0.00081 0.00000 0.00133 0.00134 -0.01656 D66 -0.43365 -0.00081 0.00000 0.00073 0.00072 -0.43293 D67 0.95304 0.00072 0.00000 -0.00210 -0.00222 0.95082 D68 0.98296 0.00071 0.00000 -0.00098 -0.00111 0.98185 D69 -1.42785 0.00803 0.00000 0.01270 0.01263 -1.41522 D70 2.97572 -0.00117 0.00000 -0.04137 -0.04171 2.93401 D71 0.39271 0.00293 0.00000 0.00091 0.00088 0.39359 D72 -0.02304 0.00130 0.00000 0.00031 0.00026 -0.02278 D73 1.10169 -0.00274 0.00000 0.00514 0.00533 1.10703 D74 -2.01659 -0.00373 0.00000 0.00828 0.00844 -2.00815 D75 0.70825 -0.00356 0.00000 0.00364 0.00370 0.71195 D76 -2.41004 -0.00455 0.00000 0.00678 0.00681 -2.40323 D77 -1.19193 0.00460 0.00000 0.02463 0.02505 -1.16689 D78 1.97297 0.00360 0.00000 0.02777 0.02815 2.00112 D79 2.99620 0.00067 0.00000 -0.00399 -0.00389 2.99232 D80 -0.12208 -0.00032 0.00000 -0.00085 -0.00078 -0.12286 D81 1.08696 0.00593 0.00000 0.02513 0.02486 1.11181 D82 -2.03133 0.00493 0.00000 0.02827 0.02796 -2.00336 D83 0.31084 0.00369 0.00000 0.07480 0.07416 0.38500 D84 -2.80744 0.00270 0.00000 0.07793 0.07727 -2.73018 D85 -0.30767 0.00683 0.00000 0.00038 0.00028 -0.30739 D86 2.52915 0.00482 0.00000 0.00633 0.00642 2.53557 D87 1.36975 0.00071 0.00000 -0.01873 -0.01865 1.35110 D88 -2.07661 -0.00130 0.00000 -0.01278 -0.01251 -2.08913 D89 -2.80811 0.00103 0.00000 -0.00792 -0.00813 -2.81624 D90 0.02871 -0.00098 0.00000 -0.00197 -0.00199 0.02672 D91 -0.79420 -0.00515 0.00000 -0.03120 -0.03107 -0.82527 D92 2.04262 -0.00717 0.00000 -0.02525 -0.02493 2.01769 D93 -0.94809 0.00101 0.00000 -0.00352 -0.00356 -0.95165 D94 2.16386 0.00004 0.00000 -0.00870 -0.00867 2.15519 D95 -0.60012 0.00252 0.00000 0.00220 0.00235 -0.59778 D96 2.51183 0.00155 0.00000 -0.00297 -0.00277 2.50906 D97 -3.05160 0.00372 0.00000 0.01504 0.01498 -3.03663 D98 0.06035 0.00275 0.00000 0.00986 0.00986 0.07021 D99 1.33808 -0.00779 0.00000 -0.03920 -0.03972 1.29836 D100 -1.83316 -0.00876 0.00000 -0.04437 -0.04483 -1.87799 D101 -0.89497 -0.00614 0.00000 -0.02694 -0.02633 -0.92130 D102 2.21698 -0.00711 0.00000 -0.03212 -0.03144 2.18553 D103 -0.16551 -0.00271 0.00000 -0.05799 -0.05799 -0.22350 D104 2.94644 -0.00368 0.00000 -0.06316 -0.06310 2.88334 D105 -2.57786 -0.00345 0.00000 -0.00468 -0.00473 -2.58258 D106 -0.02243 -0.00603 0.00000 -0.01896 -0.01879 -0.04122 D107 0.02875 -0.00101 0.00000 -0.00192 -0.00194 0.02681 D108 2.58417 -0.00359 0.00000 -0.01620 -0.01600 2.56817 D109 1.86438 0.00633 0.00000 0.03271 0.03250 1.89688 D110 -1.86338 0.00375 0.00000 0.01843 0.01844 -1.84494 D111 -2.18648 0.00774 0.00000 0.03523 0.03457 -2.15191 D112 0.36894 0.00516 0.00000 0.02095 0.02051 0.38945 D113 0.15992 0.00244 0.00000 0.00750 0.00742 0.16733 D114 -2.96186 0.00126 0.00000 0.00971 0.00955 -2.95232 D115 -0.13685 -0.00326 0.00000 -0.01017 -0.01008 -0.14694 D116 2.97954 -0.00360 0.00000 -0.01438 -0.01420 2.96533 D117 0.02936 -0.00070 0.00000 0.01002 0.00999 0.03935 D118 0.97658 -0.00564 0.00000 0.00140 0.00138 0.97796 D119 -2.00642 -0.00587 0.00000 0.00376 0.00373 -2.00269 D120 2.14108 -0.00160 0.00000 0.01122 0.01123 2.15232 D121 -0.96320 0.00559 0.00000 0.00981 0.00980 -0.95340 D122 -0.01598 0.00065 0.00000 0.00118 0.00118 -0.01480 D123 -2.99898 0.00042 0.00000 0.00355 0.00353 -2.99545 D124 1.14852 0.00469 0.00000 0.01101 0.01104 1.15956 D125 2.05221 0.00624 0.00000 0.01705 0.01700 2.06922 D126 2.99943 0.00131 0.00000 0.00843 0.00839 3.00782 D127 0.01643 0.00108 0.00000 0.01080 0.01074 0.02717 D128 -2.11925 0.00535 0.00000 0.01826 0.01825 -2.10101 D129 -2.09422 0.00120 0.00000 0.00701 0.00696 -2.08726 D130 -1.14700 -0.00374 0.00000 -0.00161 -0.00165 -1.14865 D131 2.15318 -0.00397 0.00000 0.00076 0.00070 2.15389 D132 0.01750 0.00030 0.00000 0.00822 0.00821 0.02571 Item Value Threshold Converged? Maximum Force 0.035050 0.000450 NO RMS Force 0.006357 0.000300 NO Maximum Displacement 0.107454 0.001800 NO RMS Displacement 0.019500 0.001200 NO Predicted change in Energy=-1.445188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252791 0.788871 -0.306780 2 1 0 1.754350 1.326216 -1.129010 3 6 0 1.295917 -0.604940 -0.287348 4 1 0 1.825189 -1.135759 -1.095478 5 6 0 0.516263 -1.300634 0.617951 6 1 0 0.373799 -2.381938 0.485927 7 6 0 0.440383 1.473856 0.580141 8 1 0 0.287844 2.557485 0.439027 9 6 0 -1.567292 -0.826037 0.002987 10 1 0 -2.482436 -1.346348 0.283913 11 6 0 -1.552851 0.609152 -0.032922 12 1 0 -2.497041 0.924623 0.435850 13 6 0 -1.673034 -1.291567 -1.421438 14 6 0 -1.695907 1.022325 -1.471952 15 8 0 -1.643677 2.114664 -2.025874 16 8 0 -1.589751 -2.393603 -1.949115 17 8 0 -1.887296 -0.138981 -2.267075 18 6 0 0.141155 -0.701278 1.944714 19 1 0 0.924391 -1.054732 2.645188 20 1 0 -0.854850 -1.078539 2.239551 21 6 0 0.126738 0.905109 1.934709 22 1 0 0.924341 1.271030 2.611067 23 1 0 -0.866273 1.278935 2.249856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102888 0.000000 3 C 1.394613 2.155904 0.000000 4 H 2.157286 2.463222 1.102257 0.000000 5 C 2.400756 3.388964 1.382540 2.162478 0.000000 6 H 3.384529 4.273681 2.146154 2.482002 1.098610 7 C 1.384139 2.160903 2.409537 3.396391 2.775785 8 H 2.148336 2.474955 3.397759 4.284645 3.869014 9 C 3.264468 4.116663 2.886373 3.579313 2.223651 10 H 4.342810 5.204738 3.892554 4.527990 3.017593 11 C 2.824700 3.557129 3.107127 3.947771 2.890009 12 H 3.825071 4.548009 4.153205 5.027107 3.750323 13 C 3.759140 4.322645 3.251506 3.516829 2.992024 14 C 3.179142 3.480550 3.605869 4.146947 3.828515 15 O 3.619743 3.601749 4.365769 4.843957 4.829018 16 O 4.572247 5.068790 3.779929 3.738005 3.495669 17 O 3.816256 4.087001 3.777471 4.018550 3.930637 18 C 2.919846 4.020063 2.514927 3.502500 1.503407 19 H 3.495831 4.538977 2.990001 3.848452 2.082480 20 H 3.796469 4.892645 3.351912 4.278820 2.135150 21 C 2.511132 3.494685 2.929977 4.028884 2.598246 22 H 2.975599 3.831466 3.472483 4.510281 3.279100 23 H 3.356633 4.276288 3.829028 4.926050 3.350925 6 7 8 9 10 6 H 0.000000 7 C 3.857519 0.000000 8 H 4.940393 1.103374 0.000000 9 C 2.534145 3.106988 3.883282 0.000000 10 H 3.044886 4.072367 4.789407 1.089556 0.000000 11 C 3.595526 2.257553 2.721561 1.435711 2.188262 12 H 4.379220 2.991812 3.228286 2.028943 2.276094 13 C 3.002744 4.015024 4.703358 1.502294 1.888479 14 C 4.439142 2.996449 3.153383 2.368213 3.051606 15 O 5.531616 3.397831 3.162689 3.573491 4.244672 16 O 3.128113 5.047358 5.808774 2.503692 2.622984 17 O 4.209801 4.015716 4.396037 2.393247 2.884348 18 C 2.237588 2.585112 3.592791 2.589336 3.171373 19 H 2.593653 3.300370 4.280240 3.638957 4.155374 20 H 2.506716 3.308473 4.215247 2.360837 2.558374 21 C 3.600651 1.502232 2.234584 3.098089 3.821253 22 H 4.261865 2.097621 2.603431 4.172290 4.885944 23 H 4.248672 2.129153 2.499156 3.157650 3.656368 11 12 13 14 15 11 C 0.000000 12 H 1.100346 0.000000 13 C 2.356937 3.006660 0.000000 14 C 1.503990 2.071490 2.314557 0.000000 15 O 2.499335 2.864353 3.459569 1.225872 0.000000 16 O 3.562260 4.185912 1.224689 3.450727 4.509243 17 O 2.379705 2.967970 1.445498 1.420380 2.279571 18 C 2.915120 3.446781 3.869199 4.244904 5.184662 19 H 4.009677 4.528268 4.831165 5.303864 6.201521 20 H 2.915415 3.156388 3.757346 4.346984 5.386339 21 C 2.603879 3.021783 4.396395 3.865374 4.503733 22 H 3.683102 4.069081 5.438231 4.857839 5.367277 23 H 2.476101 2.464864 4.553762 3.821779 4.425457 16 17 18 19 20 16 O 0.000000 17 O 2.296291 0.000000 18 C 4.584965 4.708498 0.000000 19 H 5.405655 5.733629 1.108626 0.000000 20 H 4.451337 4.717880 1.105116 1.825050 0.000000 21 C 5.376981 4.775086 1.606483 2.232041 2.234123 22 H 6.367531 5.804283 2.224276 2.326013 2.970526 23 H 5.625150 4.843102 2.242603 2.967957 2.357525 21 22 23 21 C 0.000000 22 H 1.107939 0.000000 23 H 1.106858 1.826701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244356 0.697298 1.456967 2 1 0 -0.963613 1.299857 2.337006 3 6 0 -1.102983 -0.688860 1.516335 4 1 0 -0.710081 -1.148198 2.438076 5 6 0 -1.262641 -1.442287 0.368174 6 1 0 -0.931499 -2.489783 0.361671 7 6 0 -1.550699 1.316289 0.257448 8 1 0 -1.489824 2.416014 0.191616 9 6 0 0.406186 -0.777556 -0.942463 10 1 0 0.798557 -1.274172 -1.829339 11 6 0 0.238053 0.648269 -0.946986 12 1 0 0.389686 0.959010 -1.991595 13 6 0 1.657466 -1.061311 -0.161011 14 6 0 1.408117 1.239261 -0.209650 15 8 0 1.672221 2.385491 0.135557 16 8 0 2.169589 -2.094756 0.250794 17 8 0 2.303674 0.195141 0.144288 18 6 0 -2.166990 -0.986373 -0.742920 19 1 0 -3.142770 -1.466236 -0.526963 20 1 0 -1.756067 -1.338225 -1.706571 21 6 0 -2.360804 0.607665 -0.790541 22 1 0 -3.420276 0.842808 -0.567481 23 1 0 -2.066088 0.997555 -1.783649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974428 0.8131938 0.6276853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.7211402638 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=895364. SCF Done: E(RAM1) = 0.345228608633E-01 A.U. after 15 cycles Convg = 0.9636D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003834936 -0.009810045 -0.010393971 2 1 0.000506888 0.000813203 0.000542149 3 6 0.002316792 0.010961159 -0.010931112 4 1 0.000978059 -0.000875454 0.000930010 5 6 -0.041052762 0.001659329 0.012640377 6 1 0.001675744 -0.003150880 0.004139016 7 6 -0.035488175 -0.011741602 0.013062581 8 1 -0.003449553 -0.001720859 0.001326767 9 6 0.010524209 0.011656502 -0.052221545 10 1 0.004210848 -0.012693258 0.049738277 11 6 -0.020841493 -0.013094194 -0.022742748 12 1 0.012194859 0.027268708 0.028065073 13 6 0.027375717 0.016886529 -0.024174071 14 6 0.021012813 -0.007397520 -0.005459223 15 8 -0.005726374 -0.017043450 0.000536535 16 8 -0.006715470 0.018239566 -0.000914024 17 8 0.008296912 -0.008657646 0.016357671 18 6 0.013526629 0.039029138 -0.017023559 19 1 0.002335837 0.001465088 0.010918305 20 1 -0.004715625 -0.000906596 0.008257579 21 6 0.010443035 -0.040948629 -0.019688847 22 1 0.002813622 0.000169781 0.009722053 23 1 -0.004057449 -0.000108868 0.007312707 ------------------------------------------------------------------- Cartesian Forces: Max 0.052221545 RMS 0.017100768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033105282 RMS 0.005531278 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 6 7 8 Eigenvalues --- -0.03850 -0.00916 -0.00134 0.00130 0.00140 Eigenvalues --- 0.00292 0.00379 0.00507 0.00721 0.00804 Eigenvalues --- 0.01022 0.01223 0.01369 0.01505 0.01614 Eigenvalues --- 0.01739 0.01948 0.01990 0.01999 0.02056 Eigenvalues --- 0.02163 0.02443 0.02545 0.02676 0.03012 Eigenvalues --- 0.03271 0.04019 0.04324 0.04749 0.05087 Eigenvalues --- 0.05260 0.06236 0.07291 0.07515 0.08016 Eigenvalues --- 0.09460 0.10091 0.11342 0.11455 0.11620 Eigenvalues --- 0.14196 0.16646 0.19077 0.19802 0.21235 Eigenvalues --- 0.25017 0.25923 0.26635 0.28885 0.29682 Eigenvalues --- 0.30903 0.33796 0.35422 0.35813 0.35869 Eigenvalues --- 0.40854 0.41241 0.41295 0.51113 0.54888 Eigenvalues --- 0.60183 0.92713 0.937251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.45051 0.38518 0.24257 0.21456 0.17334 D25 R17 D118 D16 D35 1 0.13383 0.13305 0.12951 0.12803 -0.12662 RFO step: Lambda0=9.653269854D-03 Lambda=-5.79731610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.01708228 RMS(Int)= 0.00033558 Iteration 2 RMS(Cart)= 0.00023635 RMS(Int)= 0.00019826 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08416 0.00022 0.00000 -0.00035 -0.00035 2.08381 R2 2.63544 -0.01221 0.00000 0.00126 0.00141 2.63684 R3 2.61564 0.00730 0.00000 0.00164 0.00164 2.61728 R4 2.08296 0.00021 0.00000 -0.00031 -0.00031 2.08265 R5 2.61262 0.00730 0.00000 -0.00114 -0.00100 2.61162 R6 2.07607 -0.00015 0.00000 -0.00026 -0.00018 2.07589 R7 4.20209 -0.01474 0.00000 0.04575 0.04571 4.24780 R8 2.84103 -0.00310 0.00000 -0.00455 -0.00461 2.83642 R9 4.78884 -0.00384 0.00000 0.03485 0.03480 4.82364 R10 2.08507 0.00163 0.00000 0.00013 0.00019 2.08526 R11 4.26616 -0.01488 0.00000 -0.03647 -0.03657 4.22959 R12 2.83881 -0.00428 0.00000 -0.00073 -0.00072 2.83809 R13 5.14301 -0.00988 0.00000 -0.04237 -0.04244 5.10057 R14 2.05896 0.00691 0.00000 0.00106 0.00122 2.06018 R15 2.71310 -0.01559 0.00000 -0.01580 -0.01513 2.69797 R16 2.83892 -0.00360 0.00000 -0.00161 -0.00123 2.83770 R17 4.89313 -0.00249 0.00000 0.02795 0.02797 4.92111 R18 4.46133 0.00505 0.00000 0.02443 0.02454 4.48588 R19 3.56871 0.01391 0.00000 0.06509 0.06485 3.63355 R20 2.07935 0.00931 0.00000 0.00124 0.00124 2.08059 R21 2.84213 -0.00583 0.00000 -0.00612 -0.00598 2.83615 R22 4.92062 -0.00318 0.00000 0.00202 0.00206 4.92268 R23 4.67915 0.00208 0.00000 0.02287 0.02299 4.70214 R24 2.31433 -0.01648 0.00000 -0.00004 -0.00004 2.31428 R25 2.73160 -0.02381 0.00000 -0.04258 -0.04300 2.68860 R26 2.31656 -0.01567 0.00000 -0.00479 -0.00479 2.31177 R27 2.68413 -0.01459 0.00000 0.03288 0.03240 2.71653 R28 2.09500 0.00808 0.00000 0.00719 0.00719 2.10219 R29 2.08837 0.00536 0.00000 0.00304 0.00259 2.09095 R30 3.03581 -0.03311 0.00000 -0.06101 -0.06126 2.97455 R31 2.09370 0.00802 0.00000 0.00664 0.00664 2.10035 R32 2.09166 0.00596 0.00000 0.00523 0.00540 2.09706 A1 2.07517 0.00212 0.00000 0.00329 0.00333 2.07850 A2 2.09846 0.00038 0.00000 0.00154 0.00155 2.10002 A3 2.09881 -0.00227 0.00000 -0.00425 -0.00430 2.09451 A4 2.07822 0.00231 0.00000 0.00272 0.00266 2.08088 A5 2.08817 -0.00246 0.00000 -0.00500 -0.00491 2.08326 A6 2.10428 0.00046 0.00000 0.00235 0.00232 2.10659 A7 2.08255 -0.00393 0.00000 0.00138 0.00138 2.08394 A8 1.81307 -0.00511 0.00000 -0.01749 -0.01744 1.79563 A9 2.11527 -0.00243 0.00000 0.00115 0.00085 2.11611 A10 2.05566 0.00542 0.00000 0.00387 0.00382 2.05947 A11 2.07741 -0.00297 0.00000 -0.00217 -0.00217 2.07524 A12 1.72608 -0.00267 0.00000 0.00056 0.00049 1.72657 A13 2.10944 -0.00135 0.00000 -0.00344 -0.00355 2.10589 A14 2.04686 0.00330 0.00000 0.00291 0.00298 2.04984 A15 2.23163 -0.00895 0.00000 -0.02648 -0.02623 2.20540 A16 1.78324 0.00355 0.00000 -0.00266 -0.00284 1.78040 A17 1.83593 -0.00045 0.00000 -0.02254 -0.02265 1.81328 A18 0.96722 0.00009 0.00000 -0.01015 -0.01019 0.95704 A19 1.87656 -0.00791 0.00000 -0.02083 -0.02074 1.85582 A20 2.22788 0.00381 0.00000 -0.00563 -0.00577 2.22211 A21 1.61516 0.00041 0.00000 -0.01326 -0.01321 1.60195 A22 0.90369 0.00150 0.00000 -0.00616 -0.00613 0.89756 A23 1.07315 0.00110 0.00000 -0.01142 -0.01139 1.06176 A24 2.08549 0.00146 0.00000 0.01448 0.01414 2.09963 A25 1.60817 0.00774 0.00000 0.04018 0.04017 1.64835 A26 1.96475 -0.00605 0.00000 -0.01912 -0.01889 1.94586 A27 1.52891 -0.00725 0.00000 -0.01701 -0.01668 1.51224 A28 1.86164 -0.00245 0.00000 0.00107 0.00066 1.86230 A29 1.53474 -0.00024 0.00000 -0.00640 -0.00658 1.52817 A30 1.69872 -0.00076 0.00000 -0.00368 -0.00399 1.69473 A31 2.45340 -0.00065 0.00000 -0.02798 -0.02824 2.42516 A32 2.66021 0.00281 0.00000 -0.01551 -0.01618 2.64403 A33 1.96598 -0.00141 0.00000 0.00237 0.00233 1.96831 A34 2.13189 -0.00927 0.00000 -0.03821 -0.03809 2.09380 A35 1.81171 -0.00035 0.00000 -0.02569 -0.02575 1.78596 A36 0.92881 0.00062 0.00000 0.00012 0.00007 0.92889 A37 2.37185 -0.00040 0.00000 0.00655 0.00656 2.37842 A38 1.87678 -0.00992 0.00000 -0.04430 -0.04414 1.83264 A39 1.60439 0.00003 0.00000 -0.02140 -0.02132 1.58307 A40 0.86496 0.00161 0.00000 0.00480 0.00481 0.86978 A41 0.99910 0.00189 0.00000 0.00303 0.00304 1.00214 A42 1.84140 0.00800 0.00000 0.03319 0.03299 1.87439 A43 1.87297 -0.00128 0.00000 0.00261 0.00240 1.87536 A44 1.67218 -0.00328 0.00000 -0.00269 -0.00269 1.66948 A45 1.82361 -0.00328 0.00000 -0.00489 -0.00489 1.81872 A46 1.82063 0.00503 0.00000 0.02958 0.02900 1.84963 A47 1.77111 -0.00505 0.00000 -0.02213 -0.02196 1.74915 A48 1.33627 -0.00681 0.00000 -0.02392 -0.02349 1.31278 A49 2.42363 -0.00048 0.00000 -0.02477 -0.02507 2.39856 A50 2.55742 0.00359 0.00000 -0.00692 -0.00750 2.54992 A51 2.32210 0.01001 0.00000 0.00316 0.00294 2.32504 A52 1.89446 0.00200 0.00000 0.00736 0.00779 1.90225 A53 2.06636 -0.01198 0.00000 -0.01052 -0.01074 2.05561 A54 2.30917 0.00940 0.00000 0.01553 0.01532 2.32449 A55 1.90056 -0.00021 0.00000 -0.01156 -0.01115 1.88941 A56 2.07297 -0.00922 0.00000 -0.00413 -0.00434 2.06864 A57 1.88017 0.00156 0.00000 0.00007 -0.00016 1.88001 A58 1.82784 0.00486 0.00000 0.00304 0.00300 1.83084 A59 1.90099 -0.00321 0.00000 -0.00404 -0.00406 1.89693 A60 1.97728 0.00459 0.00000 0.00986 0.00999 1.98727 A61 2.75077 0.00334 0.00000 0.01276 0.01271 2.76348 A62 1.60839 0.00060 0.00000 -0.00132 -0.00126 1.60714 A63 1.93835 -0.00118 0.00000 -0.00449 -0.00431 1.93403 A64 1.90612 -0.00396 0.00000 -0.00900 -0.00910 1.89702 A65 1.91233 -0.00094 0.00000 0.00431 0.00414 1.91646 A66 1.96310 0.00319 0.00000 0.00648 0.00654 1.96964 A67 1.84950 0.00413 0.00000 0.00193 0.00192 1.85142 A68 1.89250 -0.00182 0.00000 -0.00283 -0.00278 1.88971 A69 1.46745 0.00295 0.00000 0.01036 0.01047 1.47792 A70 2.86945 0.00060 0.00000 -0.00952 -0.00960 2.85986 A71 1.89652 -0.00374 0.00000 -0.00558 -0.00573 1.89078 A72 1.92196 -0.00083 0.00000 0.00231 0.00221 1.92417 A73 1.93959 -0.00074 0.00000 -0.00236 -0.00220 1.93740 D1 -0.00511 0.00007 0.00000 -0.00264 -0.00270 -0.00782 D2 -2.97835 -0.00204 0.00000 -0.00331 -0.00339 -2.98173 D3 2.97993 0.00177 0.00000 0.00174 0.00168 2.98161 D4 0.00670 -0.00034 0.00000 0.00107 0.00099 0.00769 D5 0.02113 -0.00087 0.00000 -0.00851 -0.00853 0.01261 D6 1.93972 -0.00167 0.00000 -0.01532 -0.01540 1.92432 D7 -2.77875 0.00188 0.00000 -0.00007 -0.00012 -2.77886 D8 -2.96181 -0.00274 0.00000 -0.01310 -0.01311 -2.97492 D9 -1.04323 -0.00354 0.00000 -0.01990 -0.01998 -1.06321 D10 0.52149 0.00000 0.00000 -0.00465 -0.00470 0.51679 D11 2.90011 0.00381 0.00000 -0.01634 -0.01635 2.88375 D12 1.12369 0.00216 0.00000 -0.00176 -0.00181 1.12188 D13 -0.50669 0.00053 0.00000 0.01224 0.01221 -0.49448 D14 -0.07057 0.00150 0.00000 -0.01704 -0.01706 -0.08763 D15 -1.84698 -0.00016 0.00000 -0.00246 -0.00253 -1.84951 D16 2.80582 -0.00179 0.00000 0.01154 0.01150 2.81731 D17 2.85674 -0.00031 0.00000 0.00283 0.00260 2.85934 D18 -0.91901 -0.00455 0.00000 -0.01152 -0.01151 -0.93052 D19 1.02278 -0.00604 0.00000 -0.01895 -0.01928 1.00350 D20 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0.71195 -0.00302 0.00000 0.00676 0.00691 0.71886 D76 -2.40323 -0.00405 0.00000 0.00711 0.00717 -2.39606 D77 -1.16689 0.00443 0.00000 0.02600 0.02638 -1.14051 D78 2.00112 0.00341 0.00000 0.02635 0.02663 2.02775 D79 2.99232 0.00054 0.00000 -0.00478 -0.00478 2.98754 D80 -0.12286 -0.00049 0.00000 -0.00443 -0.00452 -0.12738 D81 1.11181 0.00476 0.00000 0.02447 0.02444 1.13625 D82 -2.00336 0.00374 0.00000 0.02482 0.02470 -1.97867 D83 0.38500 0.00357 0.00000 0.06615 0.06536 0.45037 D84 -2.73018 0.00255 0.00000 0.06650 0.06562 -2.66456 D85 -0.30739 0.00582 0.00000 -0.00726 -0.00734 -0.31472 D86 2.53557 0.00426 0.00000 0.00807 0.00820 2.54377 D87 1.35110 0.00046 0.00000 -0.02247 -0.02243 1.32867 D88 -2.08913 -0.00109 0.00000 -0.00714 -0.00690 -2.09603 D89 -2.81624 0.00069 0.00000 -0.01349 -0.01368 -2.82993 D90 0.02672 -0.00087 0.00000 0.00184 0.00185 0.02856 D91 -0.82527 -0.00400 0.00000 -0.03424 -0.03427 -0.85954 D92 2.01769 -0.00555 0.00000 -0.01891 -0.01874 1.99895 D93 -0.95165 0.00088 0.00000 -0.00500 -0.00501 -0.95666 D94 2.15519 -0.00019 0.00000 -0.01072 -0.01079 2.14440 D95 -0.59778 0.00227 0.00000 0.00117 0.00131 -0.59647 D96 2.50906 0.00121 0.00000 -0.00454 -0.00447 2.50459 D97 -3.03663 0.00325 0.00000 0.00386 0.00386 -3.03277 D98 0.07021 0.00218 0.00000 -0.00186 -0.00192 0.06829 D99 1.29836 -0.00741 0.00000 -0.04728 -0.04773 1.25063 D100 -1.87799 -0.00847 0.00000 -0.05299 -0.05351 -1.93150 D101 -0.92130 -0.00529 0.00000 -0.02335 -0.02302 -0.94432 D102 2.18553 -0.00635 0.00000 -0.02907 -0.02879 2.15674 D103 -0.22350 -0.00320 0.00000 -0.04685 -0.04683 -0.27032 D104 2.88334 -0.00426 0.00000 -0.05256 -0.05260 2.83074 D105 -2.58258 -0.00310 0.00000 -0.00798 -0.00798 -2.59056 D106 -0.04122 -0.00528 0.00000 -0.02689 -0.02671 -0.06793 D107 0.02681 -0.00089 0.00000 0.00195 0.00196 0.02877 D108 2.56817 -0.00307 0.00000 -0.01696 -0.01677 2.55141 D109 1.89688 0.00574 0.00000 0.03188 0.03169 1.92858 D110 -1.84494 0.00355 0.00000 0.01297 0.01296 -1.83198 D111 -2.15191 0.00664 0.00000 0.02408 0.02368 -2.12823 D112 0.38945 0.00445 0.00000 0.00516 0.00495 0.39440 D113 0.16733 0.00208 0.00000 0.00291 0.00295 0.17028 D114 -2.95232 0.00088 0.00000 0.00301 0.00297 -2.94934 D115 -0.14694 -0.00279 0.00000 -0.00092 -0.00091 -0.14784 D116 2.96533 -0.00328 0.00000 -0.00526 -0.00522 2.96011 D117 0.03935 -0.00058 0.00000 0.01765 0.01761 0.05696 D118 0.97796 -0.00514 0.00000 0.00528 0.00524 0.98320 D119 -2.00269 -0.00517 0.00000 0.01500 0.01506 -1.98763 D120 2.15232 -0.00133 0.00000 0.02004 0.02007 2.17238 D121 -0.95340 0.00511 0.00000 0.01146 0.01146 -0.94195 D122 -0.01480 0.00056 0.00000 -0.00091 -0.00091 -0.01571 D123 -2.99545 0.00052 0.00000 0.00881 0.00891 -2.98654 D124 1.15956 0.00437 0.00000 0.01385 0.01392 1.17348 D125 2.06922 0.00564 0.00000 0.02149 0.02135 2.09057 D126 3.00782 0.00109 0.00000 0.00912 0.00898 3.01681 D127 0.02717 0.00105 0.00000 0.01884 0.01880 0.04597 D128 -2.10101 0.00490 0.00000 0.02388 0.02381 -2.07720 D129 -2.08726 0.00109 0.00000 0.01295 0.01287 -2.07439 D130 -1.14865 -0.00347 0.00000 0.00058 0.00050 -1.14815 D131 2.15389 -0.00350 0.00000 0.01030 0.01032 2.16421 D132 0.02571 0.00034 0.00000 0.01534 0.01533 0.04104 Item Value Threshold Converged? Maximum Force 0.033105 0.000450 NO RMS Force 0.005531 0.000300 NO Maximum Displacement 0.086950 0.001800 NO RMS Displacement 0.017167 0.001200 NO Predicted change in Energy=-1.364889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222338 0.784970 -0.322583 2 1 0 1.708338 1.326307 -1.151265 3 6 0 1.280989 -0.608902 -0.296029 4 1 0 1.804791 -1.140977 -1.106668 5 6 0 0.519274 -1.301748 0.625767 6 1 0 0.369732 -2.382552 0.498350 7 6 0 0.413349 1.461413 0.575305 8 1 0 0.255359 2.545014 0.439281 9 6 0 -1.585296 -0.818478 0.001256 10 1 0 -2.487663 -1.349674 0.304736 11 6 0 -1.565645 0.608755 -0.029769 12 1 0 -2.488253 0.961288 0.456769 13 6 0 -1.652913 -1.280272 -1.426019 14 6 0 -1.669839 1.029169 -1.466737 15 8 0 -1.599230 2.113315 -2.029047 16 8 0 -1.554617 -2.379277 -1.957368 17 8 0 -1.843348 -0.150555 -2.269626 18 6 0 0.144358 -0.689056 1.943700 19 1 0 0.930847 -1.031075 2.652189 20 1 0 -0.848953 -1.073421 2.243543 21 6 0 0.125879 0.884856 1.931958 22 1 0 0.936682 1.248999 2.599289 23 1 0 -0.863423 1.259814 2.266855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102704 0.000000 3 C 1.395358 2.158493 0.000000 4 H 2.159471 2.469572 1.102093 0.000000 5 C 2.397511 3.387977 1.382010 2.163269 0.000000 6 H 3.381429 4.274194 2.146453 2.485354 1.098515 7 C 1.385006 2.162474 2.407951 3.396702 2.765651 8 H 2.147846 2.475123 3.397026 4.286867 3.860311 9 C 3.249419 4.095904 2.889271 3.581088 2.247838 10 H 4.326008 5.185291 3.887467 4.523359 3.024406 11 C 2.808850 3.534345 3.107556 3.947292 2.902867 12 H 3.795651 4.508923 4.152034 5.029322 3.767640 13 C 3.708081 4.262365 3.214871 3.475213 2.988090 14 C 3.119841 3.405862 3.572285 4.112449 3.821513 15 O 3.554964 3.511394 4.325446 4.798808 4.816508 16 O 4.516244 5.002802 3.732952 3.680040 3.483486 17 O 3.750282 4.005787 3.723795 3.955038 3.910311 18 C 2.910470 4.010802 2.512915 3.502288 1.500966 19 H 3.497464 4.541806 2.998803 3.860682 2.085436 20 H 3.785348 4.880896 3.346917 4.274440 2.131050 21 C 2.509014 3.493611 2.920533 4.019452 2.577233 22 H 2.972248 3.829893 3.457341 4.494410 3.251973 23 H 3.358730 4.278075 3.828705 4.925833 3.341649 6 7 8 9 10 6 H 0.000000 7 C 3.844983 0.000000 8 H 4.929247 1.103474 0.000000 9 C 2.552560 3.085776 3.859139 0.000000 10 H 3.044509 4.048615 4.765592 1.090200 0.000000 11 C 3.601738 2.238203 2.699103 1.427706 2.190310 12 H 4.398986 2.946773 3.167949 2.047045 2.315957 13 C 3.001552 3.973861 4.664082 1.501646 1.922794 14 C 4.434102 2.948973 3.104365 2.361345 3.076661 15 O 5.520631 3.355310 3.117453 3.566194 4.269444 16 O 3.119884 5.003821 5.767892 2.504644 2.654764 17 O 4.188225 3.973004 4.359913 2.381096 2.912108 18 C 2.237802 2.563080 3.568586 2.604139 3.170197 19 H 2.603913 3.285384 4.259302 3.661095 4.159117 20 H 2.498943 3.286610 4.191412 2.373825 2.553558 21 C 3.576402 1.501853 2.236285 3.091452 3.804153 22 H 4.233620 2.101311 2.609500 4.169486 4.872804 23 H 4.232625 2.128880 2.498687 3.158059 3.646573 11 12 13 14 15 11 C 0.000000 12 H 1.101002 0.000000 13 C 2.350650 3.044220 0.000000 14 C 1.500827 2.091479 2.309861 0.000000 15 O 2.502387 2.880419 3.447166 1.223336 0.000000 16 O 3.555854 4.226004 1.224666 3.445504 4.493385 17 O 2.381309 3.014188 1.422743 1.437527 2.289668 18 C 2.915991 3.444596 3.864547 4.227847 5.164892 19 H 4.014276 4.525442 4.834222 5.289019 6.180813 20 H 2.917415 3.165423 3.762290 4.342915 5.382678 21 C 2.604968 3.002618 4.373544 3.846630 4.491623 22 H 3.685580 4.050105 5.413531 4.834754 5.347840 23 H 2.488267 2.450633 4.551115 3.826646 4.441245 16 17 18 19 20 16 O 0.000000 17 O 2.268937 0.000000 18 C 4.578394 4.689678 0.000000 19 H 5.407698 5.718019 1.112429 0.000000 20 H 4.455431 4.712664 1.106484 1.826602 0.000000 21 C 5.348409 4.754287 1.574065 2.199431 2.209577 22 H 6.335146 5.778724 2.194000 2.280695 2.951048 23 H 5.618255 4.850676 2.217690 2.935312 2.333396 21 22 23 21 C 0.000000 22 H 1.111455 0.000000 23 H 1.109716 1.830576 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 -1.186223 0.702505 1.453788 2 1 0 -0.875705 1.308748 2.320969 3 6 0 -1.065646 -0.686115 1.518762 4 1 0 -0.656033 -1.148552 2.431438 5 6 0 -1.270121 -1.438192 0.377481 6 1 0 -0.943918 -2.486959 0.357125 7 6 0 -1.516948 1.313732 0.255763 8 1 0 -1.452484 2.412860 0.182162 9 6 0 0.401220 -0.770139 -0.969035 10 1 0 0.753764 -1.282323 -1.864533 11 6 0 0.234155 0.647758 -0.968849 12 1 0 0.340275 0.991819 -2.009313 13 6 0 1.642012 -1.058587 -0.173942 14 6 0 1.392617 1.237337 -0.218620 15 8 0 1.664481 2.373889 0.143168 16 8 0 2.148819 -2.092180 0.243957 17 8 0 2.286212 0.170250 0.140961 18 6 0 -2.183300 -0.962953 -0.714834 19 1 0 -3.167907 -1.427867 -0.487010 20 1 0 -1.793149 -1.324078 -1.685235 21 6 0 -2.362018 0.600272 -0.760305 22 1 0 -3.417164 0.839091 -0.505423 23 1 0 -2.098259 0.987869 -1.766123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042654 0.8225982 0.6351965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 463.8308238987 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=895364. SCF Done: E(RAM1) = 0.220946633465E-01 A.U. after 15 cycles Convg = 0.3504D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003213786 -0.006833053 -0.008458289 2 1 0.000289246 0.000656473 0.000439686 3 6 0.001261370 0.007835101 -0.009083301 4 1 0.000820218 -0.000760519 0.000852739 5 6 -0.036533682 0.001811978 0.009045885 6 1 0.001806360 -0.002996558 0.004327384 7 6 -0.029933796 -0.010042042 0.011222092 8 1 -0.003452293 -0.001850383 0.001586338 9 6 0.006993195 0.007378538 -0.048416129 10 1 0.006272747 -0.011626806 0.046185805 11 6 -0.022713823 -0.008709678 -0.021079268 12 1 0.013850085 0.024555928 0.025277971 13 6 0.026178362 0.010180580 -0.017473587 14 6 0.018392856 -0.014552684 -0.009050123 15 8 -0.005816054 -0.015749517 -0.000178907 16 8 -0.005970097 0.012639320 -0.000364198 17 8 0.007497959 0.009452625 0.013991443 18 6 0.013155866 0.025856121 -0.014094531 19 1 0.001291597 -0.000076526 0.009480847 20 1 -0.004682519 -0.001820249 0.008178214 21 6 0.009186845 -0.027475540 -0.017825297 22 1 0.001747201 0.001589419 0.008382465 23 1 -0.002855430 0.000537470 0.007052762 ------------------------------------------------------------------- Cartesian Forces: Max 0.048416129 RMS 0.014819336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021901670 RMS 0.004595091 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 7 8 9 Eigenvalues --- -0.04099 -0.01342 -0.00474 0.00132 0.00139 Eigenvalues --- 0.00287 0.00409 0.00506 0.00766 0.00801 Eigenvalues --- 0.01009 0.01058 0.01360 0.01512 0.01729 Eigenvalues --- 0.01792 0.01945 0.01973 0.02022 0.02058 Eigenvalues --- 0.02355 0.02498 0.02670 0.02859 0.03109 Eigenvalues --- 0.03258 0.04000 0.04307 0.04723 0.05071 Eigenvalues --- 0.05286 0.06229 0.07444 0.07587 0.09017 Eigenvalues --- 0.09443 0.10284 0.11334 0.11458 0.11617 Eigenvalues --- 0.14153 0.17574 0.19046 0.19853 0.21425 Eigenvalues --- 0.25038 0.25915 0.26600 0.28867 0.29619 Eigenvalues --- 0.30879 0.33820 0.35429 0.35779 0.35845 Eigenvalues --- 0.40854 0.41239 0.41290 0.51138 0.54873 Eigenvalues --- 0.60162 0.92755 0.937231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 R30 1 0.42195 0.35464 0.21472 0.20888 0.18095 D24 D84 R17 D83 D35 1 0.16046 0.13900 0.13412 0.13260 -0.12027 RFO step: Lambda0=5.042261609D-03 Lambda=-5.04487825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.02131751 RMS(Int)= 0.00033699 Iteration 2 RMS(Cart)= 0.00025603 RMS(Int)= 0.00018907 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08381 0.00012 0.00000 -0.00001 -0.00001 2.08380 R2 2.63684 -0.00843 0.00000 -0.00326 -0.00325 2.63359 R3 2.61728 0.00610 0.00000 0.00575 0.00572 2.62300 R4 2.08265 0.00013 0.00000 0.00000 0.00000 2.08265 R5 2.61162 0.00600 0.00000 0.00594 0.00597 2.61759 R6 2.07589 -0.00006 0.00000 0.00223 0.00226 2.07816 R7 4.24780 -0.01338 0.00000 -0.02833 -0.02827 4.21953 R8 2.83642 -0.00283 0.00000 -0.00897 -0.00893 2.82749 R9 4.82364 -0.00333 0.00000 -0.00024 -0.00032 4.82333 R10 2.08526 0.00127 0.00000 0.00164 0.00167 2.08694 R11 4.22959 -0.01300 0.00000 -0.03382 -0.03377 4.19582 R12 2.83809 -0.00415 0.00000 -0.01102 -0.01088 2.82721 R13 5.10057 -0.00882 0.00000 -0.03356 -0.03362 5.06694 R14 2.06018 0.00538 0.00000 -0.00056 -0.00024 2.05994 R15 2.69797 -0.01005 0.00000 0.00440 0.00520 2.70317 R16 2.83770 -0.00337 0.00000 -0.00154 -0.00109 2.83661 R17 4.92111 -0.00237 0.00000 0.00925 0.00925 4.93036 R18 4.48588 0.00502 0.00000 0.03618 0.03614 4.52202 R19 3.63355 0.01268 0.00000 0.07287 0.07239 3.70595 R20 2.08059 0.00743 0.00000 -0.00175 -0.00175 2.07884 R21 2.83615 -0.00371 0.00000 0.00136 0.00163 2.83778 R22 4.92268 -0.00249 0.00000 0.00836 0.00830 4.93098 R23 4.70214 0.00267 0.00000 0.03094 0.03094 4.73308 R24 2.31428 -0.01166 0.00000 -0.00318 -0.00318 2.31110 R25 2.68860 -0.01150 0.00000 0.00237 0.00186 2.69045 R26 2.31177 -0.01421 0.00000 -0.00057 -0.00057 2.31120 R27 2.71653 -0.02190 0.00000 -0.04179 -0.04217 2.67436 R28 2.10219 0.00697 0.00000 0.00410 0.00410 2.10629 R29 2.09095 0.00537 0.00000 0.00489 0.00477 2.09572 R30 2.97455 -0.01983 0.00000 0.04171 0.04147 3.01602 R31 2.10035 0.00683 0.00000 0.00425 0.00425 2.10460 R32 2.09706 0.00517 0.00000 0.00451 0.00470 2.10176 A1 2.07850 0.00156 0.00000 0.00104 0.00105 2.07955 A2 2.10002 0.00009 0.00000 -0.00217 -0.00216 2.09786 A3 2.09451 -0.00149 0.00000 0.00114 0.00112 2.09562 A4 2.08088 0.00170 0.00000 0.00105 0.00103 2.08191 A5 2.08326 -0.00146 0.00000 0.00240 0.00243 2.08569 A6 2.10659 0.00002 0.00000 -0.00303 -0.00305 2.10355 A7 2.08394 -0.00285 0.00000 -0.00183 -0.00182 2.08212 A8 1.79563 -0.00479 0.00000 -0.01757 -0.01756 1.77807 A9 2.11611 -0.00191 0.00000 0.00034 0.00030 2.11641 A10 2.05947 0.00399 0.00000 -0.00088 -0.00092 2.05855 A11 2.07524 -0.00206 0.00000 -0.00005 -0.00011 2.07513 A12 1.72657 -0.00275 0.00000 -0.00920 -0.00917 1.71740 A13 2.10589 -0.00100 0.00000 0.00093 0.00088 2.10677 A14 2.04984 0.00220 0.00000 -0.00269 -0.00260 2.04724 A15 2.20540 -0.00827 0.00000 -0.03714 -0.03705 2.16836 A16 1.78040 0.00340 0.00000 0.00992 0.00990 1.79030 A17 1.81328 -0.00062 0.00000 -0.02587 -0.02596 1.78731 A18 0.95704 0.00018 0.00000 -0.00236 -0.00245 0.95459 A19 1.85582 -0.00740 0.00000 -0.03432 -0.03420 1.82162 A20 2.22211 0.00363 0.00000 0.01041 0.01036 2.23247 A21 1.60195 0.00044 0.00000 -0.01748 -0.01743 1.58452 A22 0.89756 0.00109 0.00000 -0.00261 -0.00260 0.89496 A23 1.06176 0.00066 0.00000 -0.00284 -0.00278 1.05897 A24 2.09963 0.00132 0.00000 0.01286 0.01260 2.11223 A25 1.64835 0.00754 0.00000 0.04644 0.04636 1.69471 A26 1.94586 -0.00600 0.00000 -0.03143 -0.03134 1.91452 A27 1.51224 -0.00723 0.00000 -0.03017 -0.02993 1.48230 A28 1.86230 -0.00286 0.00000 -0.00607 -0.00624 1.85605 A29 1.52817 0.00052 0.00000 0.00721 0.00717 1.53533 A30 1.69473 0.00035 0.00000 0.00299 0.00283 1.69756 A31 2.42516 -0.00090 0.00000 -0.02891 -0.02918 2.39598 A32 2.64403 0.00205 0.00000 -0.01288 -0.01344 2.63059 A33 1.96831 -0.00130 0.00000 -0.00385 -0.00400 1.96430 A34 2.09380 -0.00850 0.00000 -0.03562 -0.03542 2.05838 A35 1.78596 -0.00018 0.00000 -0.02715 -0.02723 1.75873 A36 0.92889 0.00032 0.00000 -0.00116 -0.00119 0.92770 A37 2.37842 -0.00041 0.00000 -0.00058 -0.00070 2.37772 A38 1.83264 -0.00910 0.00000 -0.04016 -0.03995 1.79269 A39 1.58307 0.00032 0.00000 -0.02013 -0.02000 1.56307 A40 0.86978 0.00110 0.00000 0.00003 0.00006 0.86984 A41 1.00214 0.00121 0.00000 0.00132 0.00138 1.00352 A42 1.87439 0.00746 0.00000 0.03879 0.03865 1.91304 A43 1.87536 -0.00163 0.00000 -0.00704 -0.00756 1.86780 A44 1.66948 -0.00247 0.00000 0.00040 0.00020 1.66969 A45 1.81872 -0.00225 0.00000 -0.00061 -0.00082 1.81790 A46 1.84963 0.00448 0.00000 0.03553 0.03508 1.88471 A47 1.74915 -0.00479 0.00000 -0.02160 -0.02145 1.72770 A48 1.31278 -0.00615 0.00000 -0.02207 -0.02163 1.29115 A49 2.39856 -0.00057 0.00000 -0.02995 -0.03027 2.36829 A50 2.54992 0.00281 0.00000 -0.00706 -0.00780 2.54212 A51 2.32504 0.00741 0.00000 0.00732 0.00719 2.33223 A52 1.90225 0.00021 0.00000 0.00128 0.00154 1.90379 A53 2.05561 -0.00760 0.00000 -0.00862 -0.00875 2.04687 A54 2.32449 0.00825 0.00000 0.00268 0.00237 2.32686 A55 1.88941 0.00230 0.00000 0.01193 0.01253 1.90194 A56 2.06864 -0.01057 0.00000 -0.01476 -0.01506 2.05358 A57 1.88001 0.00166 0.00000 0.00025 0.00009 1.88010 A58 1.83084 0.00421 0.00000 0.01610 0.01613 1.84697 A59 1.89693 -0.00274 0.00000 0.00119 0.00126 1.89819 A60 1.98727 0.00301 0.00000 -0.00469 -0.00468 1.98259 A61 2.76348 0.00256 0.00000 0.00810 0.00804 2.77151 A62 1.60714 -0.00022 0.00000 -0.00789 -0.00779 1.59934 A63 1.93403 -0.00167 0.00000 -0.00726 -0.00729 1.92674 A64 1.89702 -0.00241 0.00000 -0.00050 -0.00052 1.89651 A65 1.91646 -0.00034 0.00000 -0.00436 -0.00451 1.91196 A66 1.96964 0.00217 0.00000 -0.00425 -0.00421 1.96543 A67 1.85142 0.00334 0.00000 0.01138 0.01137 1.86279 A68 1.88971 -0.00149 0.00000 0.00458 0.00462 1.89433 A69 1.47792 0.00220 0.00000 0.00049 0.00061 1.47853 A70 2.85986 0.00008 0.00000 -0.00116 -0.00123 2.85862 A71 1.89078 -0.00254 0.00000 -0.00201 -0.00208 1.88871 A72 1.92417 -0.00038 0.00000 -0.00526 -0.00534 1.91883 A73 1.93740 -0.00099 0.00000 -0.00400 -0.00399 1.93340 D1 -0.00782 0.00013 0.00000 0.00252 0.00251 -0.00531 D2 -2.98173 -0.00159 0.00000 0.00003 0.00001 -2.98173 D3 2.98161 0.00133 0.00000 0.00238 0.00239 2.98400 D4 0.00769 -0.00039 0.00000 -0.00011 -0.00011 0.00758 D5 0.01261 -0.00068 0.00000 0.00043 0.00044 0.01305 D6 1.92432 -0.00152 0.00000 -0.00798 -0.00804 1.91628 D7 -2.77886 0.00165 0.00000 0.00683 0.00685 -2.77201 D8 -2.97492 -0.00202 0.00000 0.00028 0.00028 -2.97464 D9 -1.06321 -0.00286 0.00000 -0.00813 -0.00821 -1.07142 D10 0.51679 0.00031 0.00000 0.00668 0.00669 0.52348 D11 2.88375 0.00342 0.00000 0.00683 0.00683 2.89058 D12 1.12188 0.00159 0.00000 0.00238 0.00241 1.12429 D13 -0.49448 0.00013 0.00000 -0.00501 -0.00503 -0.49951 D14 -0.08763 0.00152 0.00000 0.00389 0.00388 -0.08375 D15 -1.84951 -0.00030 0.00000 -0.00056 -0.00053 -1.85004 D16 2.81731 -0.00177 0.00000 -0.00795 -0.00798 2.80934 D17 2.85934 0.00011 0.00000 0.00361 0.00348 2.86282 D18 -0.93052 -0.00335 0.00000 -0.00735 -0.00733 -0.93785 D19 1.00350 -0.00546 0.00000 -0.01880 -0.01908 0.98442 D20 -2.50604 -0.00143 0.00000 -0.00358 -0.00333 -2.50938 D21 -1.63850 0.00005 0.00000 -0.00446 -0.00446 -1.64296 D22 2.57539 0.00109 0.00000 -0.00514 -0.00522 2.57018 D23 0.43331 0.00149 0.00000 0.00283 0.00284 0.43615 D24 1.26966 -0.00408 0.00000 -0.01626 -0.01629 1.25337 D25 -0.79963 -0.00304 0.00000 -0.01694 -0.01704 -0.81668 D26 -2.94172 -0.00264 0.00000 -0.00897 -0.00898 -2.95070 D27 0.95493 0.00288 0.00000 -0.00092 -0.00087 0.95406 D28 -3.09338 0.00446 0.00000 0.01878 0.01848 -3.07490 D29 -1.05447 0.00546 0.00000 0.02436 0.02457 -1.02990 D30 2.54416 0.00102 0.00000 0.00065 0.00054 2.54470 D31 -0.51877 -0.00068 0.00000 -0.00505 -0.00505 -0.52382 D32 1.54893 -0.00045 0.00000 -0.00264 -0.00271 1.54622 D33 -2.65365 -0.00057 0.00000 0.00117 0.00123 -2.65242 D34 2.96801 0.00243 0.00000 0.00076 0.00079 2.96880 D35 -1.24747 0.00266 0.00000 0.00317 0.00313 -1.24434 D36 0.83314 0.00254 0.00000 0.00698 0.00707 0.84021 D37 -0.02395 0.00051 0.00000 0.00595 0.00594 -0.01801 D38 0.00551 0.00048 0.00000 0.00902 0.00901 0.01452 D39 -2.36904 0.00665 0.00000 0.02360 0.02371 -2.34533 D40 1.93094 -0.00131 0.00000 -0.03261 -0.03271 1.89823 D41 -0.57865 0.00200 0.00000 0.00745 0.00756 -0.57109 D42 -0.99606 0.00094 0.00000 0.00749 0.00758 -0.98847 D43 -0.07681 0.00080 0.00000 0.00869 0.00863 -0.06818 D44 -0.04736 0.00077 0.00000 0.01176 0.01171 -0.03565 D45 -2.42191 0.00694 0.00000 0.02634 0.02641 -2.39550 D46 1.87808 -0.00102 0.00000 -0.02987 -0.03001 1.84806 D47 -0.63151 0.00229 0.00000 0.01019 0.01025 -0.62126 D48 -1.04892 0.00124 0.00000 0.01023 0.01028 -1.03864 D49 2.51942 -0.00729 0.00000 -0.02767 -0.02784 2.49157 D50 2.54887 -0.00732 0.00000 -0.02460 -0.02477 2.52410 D51 0.17432 -0.00115 0.00000 -0.01002 -0.01006 0.16426 D52 -1.80888 -0.00911 0.00000 -0.06623 -0.06649 -1.87537 D53 1.96472 -0.00580 0.00000 -0.02617 -0.02622 1.93850 D54 1.54731 -0.00685 0.00000 -0.02614 -0.02620 1.52111 D55 -1.92060 0.00080 0.00000 0.03237 0.03255 -1.88806 D56 -1.89115 0.00077 0.00000 0.03544 0.03562 -1.85553 D57 2.01749 0.00694 0.00000 0.05001 0.05032 2.06781 D58 0.03429 -0.00102 0.00000 -0.00619 -0.00610 0.02819 D59 -2.47530 0.00229 0.00000 0.03387 0.03417 -2.44114 D60 -2.89271 0.00123 0.00000 0.03390 0.03419 -2.85852 D61 0.53737 -0.00082 0.00000 0.00217 0.00208 0.53945 D62 0.56682 -0.00085 0.00000 0.00524 0.00516 0.57198 D63 -1.80773 0.00532 0.00000 0.01982 0.01986 -1.78787 D64 2.49226 -0.00265 0.00000 -0.03639 -0.03656 2.45569 D65 -0.01733 0.00067 0.00000 0.00367 0.00370 -0.01363 D66 -0.43474 -0.00039 0.00000 0.00371 0.00373 -0.43101 D67 0.94413 0.00077 0.00000 0.00410 0.00396 0.94810 D68 0.97359 0.00074 0.00000 0.00717 0.00704 0.98063 D69 -1.40096 0.00691 0.00000 0.02175 0.02174 -1.37922 D70 2.89902 -0.00105 0.00000 -0.03446 -0.03468 2.86434 D71 0.38943 0.00226 0.00000 0.00560 0.00558 0.39502 D72 -0.02798 0.00121 0.00000 0.00564 0.00561 -0.02237 D73 1.11415 -0.00182 0.00000 0.00634 0.00628 1.12042 D74 -2.00078 -0.00260 0.00000 0.00766 0.00754 -1.99323 D75 0.71886 -0.00262 0.00000 0.00278 0.00271 0.72157 D76 -2.39606 -0.00340 0.00000 0.00411 0.00398 -2.39208 D77 -1.14051 0.00436 0.00000 0.03626 0.03669 -1.10381 D78 2.02775 0.00358 0.00000 0.03758 0.03796 2.06571 D79 2.98754 0.00067 0.00000 0.00499 0.00508 2.99261 D80 -0.12738 -0.00011 0.00000 0.00632 0.00634 -0.12104 D81 1.13625 0.00405 0.00000 0.01946 0.01932 1.15557 D82 -1.97867 0.00327 0.00000 0.02078 0.02059 -1.95808 D83 0.45037 0.00332 0.00000 0.05706 0.05666 0.50702 D84 -2.66456 0.00253 0.00000 0.05838 0.05792 -2.60663 D85 -0.31472 0.00501 0.00000 0.01008 0.00999 -0.30473 D86 2.54377 0.00338 0.00000 0.00451 0.00454 2.54830 D87 1.32867 0.00021 0.00000 -0.01196 -0.01167 1.31700 D88 -2.09603 -0.00142 0.00000 -0.01753 -0.01713 -2.11316 D89 -2.82993 0.00072 0.00000 -0.00085 -0.00092 -2.83085 D90 0.02856 -0.00091 0.00000 -0.00642 -0.00638 0.02218 D91 -0.85954 -0.00357 0.00000 -0.01431 -0.01435 -0.87389 D92 1.99895 -0.00520 0.00000 -0.01987 -0.01981 1.97914 D93 -0.95666 0.00065 0.00000 -0.00970 -0.00960 -0.96627 D94 2.14440 -0.00020 0.00000 -0.01478 -0.01464 2.12976 D95 -0.59647 0.00196 0.00000 -0.00276 -0.00256 -0.59903 D96 2.50459 0.00111 0.00000 -0.00785 -0.00760 2.49699 D97 -3.03277 0.00290 0.00000 0.01067 0.01051 -3.02226 D98 0.06829 0.00205 0.00000 0.00558 0.00547 0.07377 D99 1.25063 -0.00703 0.00000 -0.04743 -0.04793 1.20270 D100 -1.93150 -0.00788 0.00000 -0.05251 -0.05296 -1.98446 D101 -0.94432 -0.00438 0.00000 -0.02809 -0.02761 -0.97193 D102 2.15674 -0.00523 0.00000 -0.03318 -0.03265 2.12409 D103 -0.27032 -0.00312 0.00000 -0.05851 -0.05850 -0.32882 D104 2.83074 -0.00397 0.00000 -0.06360 -0.06354 2.76720 D105 -2.59056 -0.00254 0.00000 -0.00474 -0.00476 -2.59532 D106 -0.06793 -0.00440 0.00000 -0.01920 -0.01906 -0.08699 D107 0.02877 -0.00093 0.00000 -0.00644 -0.00641 0.02236 D108 2.55141 -0.00279 0.00000 -0.02090 -0.02071 2.53069 D109 1.92858 0.00540 0.00000 0.03000 0.02978 1.95836 D110 -1.83198 0.00354 0.00000 0.01554 0.01548 -1.81650 D111 -2.12823 0.00571 0.00000 0.03019 0.02981 -2.09842 D112 0.39440 0.00385 0.00000 0.01573 0.01551 0.40991 D113 0.17028 0.00177 0.00000 -0.00225 -0.00239 0.16789 D114 -2.94934 0.00088 0.00000 -0.00141 -0.00161 -2.95095 D115 -0.14784 -0.00241 0.00000 -0.00186 -0.00175 -0.14959 D116 2.96011 -0.00266 0.00000 -0.00573 -0.00554 2.95457 D117 0.05696 -0.00070 0.00000 0.00108 0.00106 0.05802 D118 0.98320 -0.00473 0.00000 -0.01325 -0.01323 0.96997 D119 -1.98763 -0.00447 0.00000 -0.00918 -0.00916 -1.99679 D120 2.17238 -0.00140 0.00000 0.00027 0.00031 2.17269 D121 -0.94195 0.00458 0.00000 0.01785 0.01779 -0.92415 D122 -0.01571 0.00056 0.00000 0.00353 0.00350 -0.01220 D123 -2.98654 0.00081 0.00000 0.00760 0.00758 -2.97896 D124 1.17348 0.00389 0.00000 0.01705 0.01704 1.19052 D125 2.09057 0.00477 0.00000 0.01800 0.01802 2.10858 D126 3.01681 0.00074 0.00000 0.00368 0.00373 3.02053 D127 0.04597 0.00099 0.00000 0.00775 0.00780 0.05378 D128 -2.07720 0.00407 0.00000 0.01720 0.01727 -2.05993 D129 -2.07439 0.00099 0.00000 0.00609 0.00602 -2.06837 D130 -1.14815 -0.00303 0.00000 -0.00823 -0.00827 -1.15642 D131 2.16421 -0.00278 0.00000 -0.00416 -0.00419 2.16001 D132 0.04104 0.00030 0.00000 0.00529 0.00527 0.04631 Item Value Threshold Converged? Maximum Force 0.021902 0.000450 NO RMS Force 0.004595 0.000300 NO Maximum Displacement 0.116146 0.001800 NO RMS Displacement 0.021397 0.001200 NO Predicted change in Energy=-1.304533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182880 0.779036 -0.339735 2 1 0 1.654502 1.320182 -1.176801 3 6 0 1.244312 -0.612944 -0.310764 4 1 0 1.758072 -1.146979 -1.126524 5 6 0 0.497885 -1.309324 0.625501 6 1 0 0.356281 -2.392953 0.502757 7 6 0 0.385508 1.459109 0.570396 8 1 0 0.224013 2.542915 0.432939 9 6 0 -1.590318 -0.818745 0.005426 10 1 0 -2.472825 -1.367226 0.334980 11 6 0 -1.579051 0.611391 -0.022690 12 1 0 -2.479293 0.997590 0.477890 13 6 0 -1.615835 -1.269190 -1.426235 14 6 0 -1.638165 1.023063 -1.465639 15 8 0 -1.547443 2.101761 -2.034841 16 8 0 -1.501623 -2.358543 -1.970245 17 8 0 -1.781887 -0.133439 -2.268551 18 6 0 0.148161 -0.701740 1.947347 19 1 0 0.938514 -1.040852 2.656345 20 1 0 -0.844117 -1.082830 2.263666 21 6 0 0.127001 0.894046 1.931345 22 1 0 0.946275 1.259698 2.591212 23 1 0 -0.860093 1.263889 2.286109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102700 0.000000 3 C 1.393636 2.157603 0.000000 4 H 2.158568 2.469845 1.102092 0.000000 5 C 2.400447 3.391218 1.385168 2.164260 0.000000 6 H 3.384460 4.277109 2.149150 2.484356 1.099713 7 C 1.388034 2.163873 2.409853 3.399289 2.771261 8 H 2.151214 2.476417 3.399052 4.289590 3.866760 9 C 3.219110 4.062207 2.859625 3.549756 2.232880 10 H 4.292535 5.151938 3.847471 4.481628 2.985443 11 C 2.785118 3.505741 3.090851 3.930230 2.902234 12 H 3.758695 4.464340 4.132920 5.012842 3.769248 13 C 3.634352 4.178775 3.139326 3.389396 2.946022 14 C 3.047212 3.318638 3.509833 4.044565 3.791517 15 O 3.475291 3.405811 4.258634 4.722900 4.785007 16 O 4.439541 4.911588 3.652554 3.578458 3.440464 17 O 3.652777 3.887633 3.636032 3.855230 3.867247 18 C 2.914461 4.014665 2.511673 3.498390 1.496242 19 H 3.514000 4.558522 3.013362 3.872084 2.095365 20 H 3.788529 4.884094 3.348137 4.274212 2.129754 21 C 2.507171 3.489330 2.923432 4.022031 2.587977 22 H 2.979508 3.834471 3.466566 4.502518 3.265723 23 H 3.362124 4.279966 3.833376 4.930835 3.350096 6 7 8 9 10 6 H 0.000000 7 C 3.852766 0.000000 8 H 4.938133 1.104360 0.000000 9 C 2.552394 3.067850 3.843869 0.000000 10 H 3.013984 4.026619 4.750972 1.090071 0.000000 11 C 3.612158 2.220331 2.681310 1.430457 2.200383 12 H 4.420054 2.903213 3.114147 2.076674 2.369140 13 C 2.978774 3.928807 4.623171 1.501068 1.961103 14 C 4.418320 2.903589 3.063047 2.357664 3.106826 15 O 5.501456 3.307048 3.069628 3.562848 4.301890 16 O 3.093336 4.958890 5.725156 2.506416 2.690726 17 O 4.166211 3.910681 4.299366 2.382712 2.962769 18 C 2.233910 2.573246 3.581476 2.609034 3.148359 19 H 2.608661 3.302544 4.277549 3.670380 4.139141 20 H 2.501635 3.292506 4.199820 2.392948 2.540354 21 C 3.591350 1.496096 2.230112 3.097096 3.797476 22 H 4.248717 2.106637 2.612747 4.176185 4.866370 23 H 4.246457 2.129156 2.499086 3.173658 3.651106 11 12 13 14 15 11 C 0.000000 12 H 1.100075 0.000000 13 C 2.346886 3.083755 0.000000 14 C 1.501688 2.117888 2.292700 0.000000 15 O 2.504187 2.898509 3.426133 1.223034 0.000000 16 O 3.552390 4.267650 1.222981 3.421773 4.461007 17 O 2.374827 3.050990 1.423727 1.415210 2.259580 18 C 2.930635 3.456956 3.848992 4.220708 5.156793 19 H 4.030542 4.536774 4.821233 5.281076 6.169540 20 H 2.939037 3.192326 3.774340 4.355801 5.395688 21 C 2.609360 2.985971 4.357798 3.830398 4.471350 22 H 3.691891 4.033529 5.394401 4.815949 5.322412 23 H 2.504638 2.441799 4.557316 3.839141 4.454783 16 17 18 19 20 16 O 0.000000 17 O 2.262438 0.000000 18 C 4.562271 4.671386 0.000000 19 H 5.394063 5.698998 1.114600 0.000000 20 H 4.470543 4.724589 1.109010 1.825852 0.000000 21 C 5.334244 4.726383 1.596007 2.219912 2.227453 22 H 6.315914 5.744649 2.213321 2.301485 2.966518 23 H 5.625844 4.852541 2.234957 2.946844 2.346880 21 22 23 21 C 0.000000 22 H 1.113704 0.000000 23 H 1.112203 1.831958 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 -1.107242 0.706858 1.450178 2 1 0 -0.757680 1.312729 2.302631 3 6 0 -0.997345 -0.680998 1.513412 4 1 0 -0.559016 -1.146730 2.410946 5 6 0 -1.253269 -1.437773 0.381826 6 1 0 -0.941955 -2.492231 0.357896 7 6 0 -1.479439 1.321673 0.262697 8 1 0 -1.406949 2.420932 0.185327 9 6 0 0.376072 -0.773987 -0.993087 10 1 0 0.673867 -1.309411 -1.894693 11 6 0 0.219671 0.647887 -0.997823 12 1 0 0.275101 1.021955 -2.030860 13 6 0 1.611858 -1.060335 -0.190564 14 6 0 1.379446 1.220129 -0.234587 15 8 0 1.661524 2.349349 0.141053 16 8 0 2.122254 -2.086796 0.235531 17 8 0 2.255135 0.169175 0.128022 18 6 0 -2.205923 -0.963861 -0.670124 19 1 0 -3.190630 -1.420169 -0.416220 20 1 0 -1.855380 -1.326015 -1.657984 21 6 0 -2.373853 0.622737 -0.711887 22 1 0 -3.420126 0.869840 -0.421043 23 1 0 -2.148386 1.001291 -1.733091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2119435 0.8374562 0.6447352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 465.2008100302 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=895364. SCF Done: E(RAM1) = 0.105072810078E-01 A.U. after 15 cycles Convg = 0.3994D-08 -V/T = 1.0001 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 0.003542439 -0.007243799 -0.007722014 2 1 0.000315313 0.000689746 0.000427049 3 6 0.001660346 0.007965736 -0.008165873 4 1 0.000810444 -0.000726893 0.000776255 5 6 -0.035732434 0.002357570 0.007090009 6 1 0.001841121 -0.002280921 0.003998650 7 6 -0.029815687 -0.009970166 0.008793899 8 1 -0.003036330 -0.002145017 0.001262805 9 6 0.007770618 0.007702535 -0.045197186 10 1 0.007540162 -0.009940006 0.041517193 11 6 -0.018698257 -0.007668344 -0.019357432 12 1 0.014411345 0.021232956 0.021861231 13 6 0.022006881 0.008290696 -0.013621948 14 6 0.016082151 -0.004915525 -0.002112473 15 8 -0.005120633 -0.008933981 -0.000208922 16 8 -0.005269860 0.009349528 -0.000800067 17 8 0.005947930 -0.001995081 0.007258200 18 6 0.010836485 0.034892817 -0.010350194 19 1 0.000531606 0.001268112 0.007211716 20 1 -0.003153193 -0.000466742 0.007300439 21 6 0.007940438 -0.037113861 -0.012766300 22 1 0.000714859 0.000281076 0.006637136 23 1 -0.001125746 -0.000630437 0.006167826 ------------------------------------------------------------------- Cartesian Forces: Max 0.045197186 RMS 0.013855820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030483618 RMS 0.004188874 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 8 9 10 Eigenvalues --- -0.03744 -0.00972 -0.00503 0.00133 0.00144 Eigenvalues --- 0.00271 0.00366 0.00505 0.00746 0.00800 Eigenvalues --- 0.00890 0.01065 0.01378 0.01510 0.01725 Eigenvalues --- 0.01824 0.01946 0.01968 0.02048 0.02061 Eigenvalues --- 0.02313 0.02459 0.02670 0.03009 0.03234 Eigenvalues --- 0.03354 0.04054 0.04292 0.04697 0.05065 Eigenvalues --- 0.05246 0.06160 0.07330 0.07642 0.08878 Eigenvalues --- 0.09435 0.11234 0.11370 0.11480 0.11616 Eigenvalues --- 0.14372 0.18277 0.19026 0.19863 0.21398 Eigenvalues --- 0.25064 0.25979 0.26572 0.28849 0.29604 Eigenvalues --- 0.30871 0.33815 0.35425 0.35738 0.35838 Eigenvalues --- 0.40851 0.41247 0.41319 0.51144 0.54867 Eigenvalues --- 0.60149 0.92797 0.937701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R13 R9 D24 1 0.44933 0.42565 0.27789 0.20662 0.17963 D118 D25 D16 D35 R17 1 0.13332 0.13196 0.13110 -0.13046 0.12596 RFO step: Lambda0=1.313200148D-02 Lambda=-4.96230794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.01388470 RMS(Int)= 0.00031672 Iteration 2 RMS(Cart)= 0.00020150 RMS(Int)= 0.00019952 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08380 0.00015 0.00000 -0.00032 -0.00032 2.08348 R2 2.63359 -0.00948 0.00000 0.00651 0.00662 2.64021 R3 2.62300 0.00550 0.00000 -0.00477 -0.00478 2.61822 R4 2.08265 0.00016 0.00000 -0.00036 -0.00036 2.08229 R5 2.61759 0.00525 0.00000 -0.00621 -0.00610 2.61148 R6 2.07816 0.00011 0.00000 -0.00102 -0.00098 2.07718 R7 4.21953 -0.01290 0.00000 0.05644 0.05641 4.27594 R8 2.82749 -0.00118 0.00000 -0.00022 -0.00031 2.82718 R9 4.82333 -0.00407 0.00000 0.03693 0.03692 4.86024 R10 2.08694 0.00138 0.00000 -0.00135 -0.00127 2.08567 R11 4.19582 -0.01285 0.00000 0.01479 0.01477 4.21059 R12 2.82721 -0.00198 0.00000 0.00092 0.00086 2.82807 R13 5.06694 -0.00906 0.00000 -0.00636 -0.00641 5.06053 R14 2.05994 0.00452 0.00000 0.00187 0.00220 2.06213 R15 2.70317 -0.00962 0.00000 -0.02172 -0.02128 2.68190 R16 2.83661 -0.00209 0.00000 -0.00569 -0.00519 2.83142 R17 4.93036 -0.00200 0.00000 0.03283 0.03287 4.96323 R18 4.52202 0.00429 0.00000 0.02384 0.02395 4.54596 R19 3.70595 0.01066 0.00000 0.05905 0.05856 3.76451 R20 2.07884 0.00561 0.00000 -0.00034 -0.00034 2.07850 R21 2.83778 -0.00318 0.00000 -0.00417 -0.00401 2.83377 R22 4.93098 -0.00241 0.00000 0.01817 0.01829 4.94927 R23 4.73308 0.00199 0.00000 0.02431 0.02437 4.75744 R24 2.31110 -0.00846 0.00000 -0.00107 -0.00107 2.31003 R25 2.69045 -0.00973 0.00000 0.01867 0.01832 2.70877 R26 2.31120 -0.00816 0.00000 -0.00020 -0.00020 2.31100 R27 2.67436 -0.00797 0.00000 0.01252 0.01221 2.68657 R28 2.10629 0.00458 0.00000 0.00574 0.00574 2.11203 R29 2.09572 0.00379 0.00000 0.00144 0.00104 2.09677 R30 3.01602 -0.03048 0.00000 -0.08990 -0.09004 2.92598 R31 2.10460 0.00455 0.00000 0.00560 0.00560 2.11020 R32 2.10176 0.00368 0.00000 0.00151 0.00138 2.10314 A1 2.07955 0.00198 0.00000 0.00207 0.00211 2.08166 A2 2.09786 0.00042 0.00000 0.00384 0.00387 2.10172 A3 2.09562 -0.00220 0.00000 -0.00571 -0.00579 2.08983 A4 2.08191 0.00206 0.00000 0.00185 0.00181 2.08372 A5 2.08569 -0.00220 0.00000 -0.00617 -0.00613 2.07955 A6 2.10355 0.00042 0.00000 0.00437 0.00436 2.10791 A7 2.08212 -0.00300 0.00000 0.00282 0.00282 2.08494 A8 1.77807 -0.00363 0.00000 -0.01245 -0.01245 1.76562 A9 2.11641 -0.00192 0.00000 0.00152 0.00125 2.11766 A10 2.05855 0.00404 0.00000 0.00192 0.00181 2.06036 A11 2.07513 -0.00239 0.00000 0.00101 0.00102 2.07615 A12 1.71740 -0.00182 0.00000 -0.00157 -0.00163 1.71576 A13 2.10677 -0.00116 0.00000 -0.00137 -0.00147 2.10530 A14 2.04724 0.00259 0.00000 0.00405 0.00409 2.05133 A15 2.16836 -0.00722 0.00000 -0.03432 -0.03408 2.13428 A16 1.79030 0.00245 0.00000 -0.00282 -0.00288 1.78742 A17 1.78731 -0.00059 0.00000 -0.01983 -0.01994 1.76737 A18 0.95459 0.00026 0.00000 -0.00998 -0.01003 0.94456 A19 1.82162 -0.00651 0.00000 -0.02699 -0.02692 1.79470 A20 2.23247 0.00281 0.00000 -0.00583 -0.00591 2.22656 A21 1.58452 -0.00006 0.00000 -0.01287 -0.01287 1.57165 A22 0.89496 0.00150 0.00000 -0.00654 -0.00654 0.88843 A23 1.05897 0.00112 0.00000 -0.01158 -0.01158 1.04739 A24 2.11223 0.00103 0.00000 0.01342 0.01262 2.12485 A25 1.69471 0.00605 0.00000 0.04000 0.03971 1.73442 A26 1.91452 -0.00516 0.00000 -0.02953 -0.02928 1.88524 A27 1.48230 -0.00596 0.00000 -0.02657 -0.02626 1.45604 A28 1.85605 -0.00088 0.00000 0.00917 0.00891 1.86496 A29 1.53533 -0.00075 0.00000 -0.00766 -0.00770 1.52763 A30 1.69756 -0.00127 0.00000 -0.00661 -0.00678 1.69078 A31 2.39598 -0.00063 0.00000 -0.02515 -0.02532 2.37066 A32 2.63059 0.00174 0.00000 -0.02018 -0.02054 2.61005 A33 1.96430 -0.00171 0.00000 -0.00315 -0.00317 1.96114 A34 2.05838 -0.00720 0.00000 -0.04051 -0.04024 2.01813 A35 1.75873 -0.00055 0.00000 -0.02112 -0.02117 1.73756 A36 0.92770 0.00051 0.00000 -0.00521 -0.00525 0.92245 A37 2.37772 -0.00072 0.00000 -0.00163 -0.00166 2.37606 A38 1.79269 -0.00781 0.00000 -0.04281 -0.04256 1.75013 A39 1.56307 -0.00048 0.00000 -0.01700 -0.01695 1.54611 A40 0.86984 0.00167 0.00000 0.00010 0.00009 0.86993 A41 1.00352 0.00171 0.00000 -0.00375 -0.00376 0.99976 A42 1.91304 0.00629 0.00000 0.03297 0.03260 1.94564 A43 1.86780 0.00011 0.00000 0.00777 0.00753 1.87533 A44 1.66969 -0.00345 0.00000 -0.00632 -0.00633 1.66336 A45 1.81790 -0.00349 0.00000 -0.00547 -0.00553 1.81238 A46 1.88471 0.00330 0.00000 0.02539 0.02449 1.90920 A47 1.72770 -0.00397 0.00000 -0.02569 -0.02543 1.70227 A48 1.29115 -0.00490 0.00000 -0.02432 -0.02387 1.26728 A49 2.36829 -0.00058 0.00000 -0.02346 -0.02360 2.34469 A50 2.54212 0.00221 0.00000 -0.01436 -0.01473 2.52739 A51 2.33223 0.00610 0.00000 0.00837 0.00824 2.34047 A52 1.90379 0.00026 0.00000 -0.00838 -0.00810 1.89569 A53 2.04687 -0.00633 0.00000 0.00004 -0.00011 2.04676 A54 2.32686 0.00589 0.00000 0.00488 0.00469 2.33155 A55 1.90194 -0.00038 0.00000 -0.00635 -0.00596 1.89598 A56 2.05358 -0.00553 0.00000 0.00138 0.00118 2.05475 A57 1.88010 0.00064 0.00000 -0.00229 -0.00247 1.87763 A58 1.84697 0.00391 0.00000 -0.00327 -0.00327 1.84369 A59 1.89819 -0.00268 0.00000 -0.00334 -0.00338 1.89481 A60 1.98259 0.00388 0.00000 0.01219 0.01224 1.99484 A61 2.77151 0.00194 0.00000 0.00571 0.00568 2.77720 A62 1.59934 0.00116 0.00000 0.00406 0.00405 1.60339 A63 1.92674 -0.00130 0.00000 -0.00477 -0.00464 1.92210 A64 1.89651 -0.00311 0.00000 -0.00738 -0.00742 1.88908 A65 1.91196 -0.00065 0.00000 0.00587 0.00570 1.91766 A66 1.96543 0.00289 0.00000 0.01198 0.01206 1.97749 A67 1.86279 0.00317 0.00000 -0.00406 -0.00406 1.85873 A68 1.89433 -0.00162 0.00000 -0.00293 -0.00298 1.89135 A69 1.47853 0.00306 0.00000 0.00996 0.01002 1.48856 A70 2.85862 -0.00022 0.00000 -0.00332 -0.00337 2.85525 A71 1.88871 -0.00305 0.00000 -0.00770 -0.00770 1.88100 A72 1.91883 -0.00058 0.00000 0.00477 0.00465 1.92348 A73 1.93340 -0.00073 0.00000 -0.00239 -0.00236 1.93104 D1 -0.00531 0.00010 0.00000 -0.00008 -0.00013 -0.00544 D2 -2.98173 -0.00180 0.00000 -0.00079 -0.00079 -2.98252 D3 2.98400 0.00159 0.00000 0.00168 0.00156 2.98556 D4 0.00758 -0.00032 0.00000 0.00097 0.00090 0.00848 D5 0.01305 -0.00091 0.00000 -0.00222 -0.00222 0.01083 D6 1.91628 -0.00155 0.00000 -0.01637 -0.01641 1.89987 D7 -2.77201 0.00166 0.00000 -0.01481 -0.01483 -2.78684 D8 -2.97464 -0.00254 0.00000 -0.00382 -0.00377 -2.97841 D9 -1.07142 -0.00319 0.00000 -0.01797 -0.01796 -1.08937 D10 0.52348 0.00002 0.00000 -0.01642 -0.01638 0.50710 D11 2.89058 0.00379 0.00000 -0.00991 -0.01003 2.88055 D12 1.12429 0.00205 0.00000 0.00571 0.00559 1.12988 D13 -0.49951 0.00022 0.00000 0.01964 0.01954 -0.47997 D14 -0.08375 0.00171 0.00000 -0.01037 -0.01043 -0.09418 D15 -1.85004 -0.00003 0.00000 0.00525 0.00518 -1.84486 D16 2.80934 -0.00186 0.00000 0.01918 0.01914 2.82848 D17 2.86282 -0.00022 0.00000 0.00926 0.00891 2.87173 D18 -0.93785 -0.00397 0.00000 -0.01406 -0.01403 -0.95188 D19 0.98442 -0.00433 0.00000 -0.01143 -0.01163 0.97279 D20 -2.50938 -0.00071 0.00000 -0.00560 -0.00538 -2.51475 D21 -1.64296 0.00064 0.00000 -0.01619 -0.01618 -1.65914 D22 2.57018 0.00142 0.00000 -0.00713 -0.00730 2.56287 D23 0.43615 0.00159 0.00000 -0.02049 -0.02055 0.41561 D24 1.25337 -0.00384 0.00000 0.01310 0.01313 1.26650 D25 -0.81668 -0.00306 0.00000 0.02216 0.02201 -0.79467 D26 -2.95070 -0.00289 0.00000 0.00880 0.00876 -2.94194 D27 0.95406 0.00344 0.00000 0.00887 0.00882 0.96288 D28 -3.07490 0.00409 0.00000 0.01556 0.01537 -3.05953 D29 -1.02990 0.00427 0.00000 0.01250 0.01259 -1.01731 D30 2.54470 0.00033 0.00000 0.00194 0.00182 2.54652 D31 -0.52382 -0.00102 0.00000 0.00406 0.00409 -0.51973 D32 1.54622 -0.00108 0.00000 -0.00113 -0.00110 1.54512 D33 -2.65242 -0.00105 0.00000 -0.00777 -0.00769 -2.66010 D34 2.96880 0.00248 0.00000 -0.00776 -0.00775 2.96105 D35 -1.24434 0.00241 0.00000 -0.01295 -0.01295 -1.25729 D36 0.84021 0.00245 0.00000 -0.01959 -0.01953 0.82067 D37 -0.01801 0.00046 0.00000 0.00419 0.00417 -0.01384 D38 0.01452 0.00017 0.00000 0.00081 0.00078 0.01530 D39 -2.34533 0.00631 0.00000 0.03364 0.03382 -2.31151 D40 1.89823 -0.00094 0.00000 -0.01799 -0.01821 1.88002 D41 -0.57109 0.00181 0.00000 0.00933 0.00934 -0.56175 D42 -0.98847 0.00110 0.00000 0.01171 0.01173 -0.97674 D43 -0.06818 0.00102 0.00000 0.01152 0.01149 -0.05669 D44 -0.03565 0.00072 0.00000 0.00814 0.00810 -0.02755 D45 -2.39550 0.00687 0.00000 0.04096 0.04114 -2.35436 D46 1.84806 -0.00038 0.00000 -0.01066 -0.01089 1.83717 D47 -0.62126 0.00237 0.00000 0.01666 0.01666 -0.60460 D48 -1.03864 0.00166 0.00000 0.01904 0.01905 -1.01959 D49 2.49157 -0.00714 0.00000 -0.04086 -0.04108 2.45049 D50 2.52410 -0.00743 0.00000 -0.04425 -0.04447 2.47963 D51 0.16426 -0.00129 0.00000 -0.01142 -0.01143 0.15282 D52 -1.87537 -0.00854 0.00000 -0.06305 -0.06346 -1.93883 D53 1.93850 -0.00579 0.00000 -0.03573 -0.03592 1.90258 D54 1.52111 -0.00650 0.00000 -0.03335 -0.03352 1.48759 D55 -1.88806 0.00047 0.00000 0.02392 0.02417 -1.86388 D56 -1.85553 0.00018 0.00000 0.02054 0.02078 -1.83474 D57 2.06781 0.00632 0.00000 0.05336 0.05382 2.12163 D58 0.02819 -0.00093 0.00000 0.00174 0.00179 0.02998 D59 -2.44114 0.00182 0.00000 0.02906 0.02934 -2.41179 D60 -2.85852 0.00111 0.00000 0.03144 0.03173 -2.82679 D61 0.53945 -0.00076 0.00000 -0.00376 -0.00381 0.53564 D62 0.57198 -0.00106 0.00000 -0.00714 -0.00720 0.56478 D63 -1.78787 0.00509 0.00000 0.02568 0.02584 -1.76203 D64 2.45569 -0.00216 0.00000 -0.02594 -0.02619 2.42950 D65 -0.01363 0.00059 0.00000 0.00138 0.00136 -0.01227 D66 -0.43101 -0.00012 0.00000 0.00376 0.00375 -0.42727 D67 0.94810 0.00049 0.00000 -0.00725 -0.00733 0.94076 D68 0.98063 0.00020 0.00000 -0.01063 -0.01072 0.96990 D69 -1.37922 0.00634 0.00000 0.02219 0.02231 -1.35691 D70 2.86434 -0.00091 0.00000 -0.02943 -0.02972 2.83462 D71 0.39502 0.00184 0.00000 -0.00211 -0.00217 0.39285 D72 -0.02237 0.00113 0.00000 0.00027 0.00022 -0.02214 D73 1.12042 -0.00160 0.00000 0.00783 0.00803 1.12845 D74 -1.99323 -0.00237 0.00000 0.00629 0.00648 -1.98675 D75 0.72157 -0.00219 0.00000 0.00919 0.00929 0.73086 D76 -2.39208 -0.00296 0.00000 0.00764 0.00774 -2.38434 D77 -1.10381 0.00410 0.00000 0.03626 0.03675 -1.06707 D78 2.06571 0.00333 0.00000 0.03471 0.03520 2.10091 D79 2.99261 0.00057 0.00000 0.00026 0.00016 2.99277 D80 -0.12104 -0.00020 0.00000 -0.00128 -0.00139 -0.12244 D81 1.15557 0.00319 0.00000 0.01649 0.01667 1.17224 D82 -1.95808 0.00243 0.00000 0.01495 0.01512 -1.94296 D83 0.50702 0.00303 0.00000 0.04931 0.04855 0.55558 D84 -2.60663 0.00226 0.00000 0.04776 0.04700 -2.55963 D85 -0.30473 0.00443 0.00000 -0.01235 -0.01236 -0.31708 D86 2.54830 0.00347 0.00000 0.00713 0.00727 2.55557 D87 1.31700 0.00036 0.00000 -0.02690 -0.02670 1.29030 D88 -2.11316 -0.00060 0.00000 -0.00742 -0.00708 -2.12024 D89 -2.83085 0.00023 0.00000 -0.02097 -0.02112 -2.85197 D90 0.02218 -0.00074 0.00000 -0.00148 -0.00150 0.02068 D91 -0.87389 -0.00223 0.00000 -0.02590 -0.02608 -0.89998 D92 1.97914 -0.00320 0.00000 -0.00642 -0.00646 1.97268 D93 -0.96627 0.00046 0.00000 -0.00834 -0.00844 -0.97470 D94 2.12976 -0.00047 0.00000 -0.01098 -0.01111 2.11865 D95 -0.59903 0.00159 0.00000 -0.00526 -0.00528 -0.60431 D96 2.49699 0.00065 0.00000 -0.00790 -0.00795 2.48904 D97 -3.02226 0.00257 0.00000 0.00167 0.00172 -3.02054 D98 0.07377 0.00163 0.00000 -0.00098 -0.00095 0.07281 D99 1.20270 -0.00657 0.00000 -0.05427 -0.05475 1.14795 D100 -1.98446 -0.00751 0.00000 -0.05691 -0.05742 -2.04188 D101 -0.97193 -0.00360 0.00000 -0.01933 -0.01929 -0.99122 D102 2.12409 -0.00454 0.00000 -0.02197 -0.02196 2.10213 D103 -0.32882 -0.00318 0.00000 -0.04370 -0.04328 -0.37211 D104 2.76720 -0.00411 0.00000 -0.04634 -0.04595 2.72125 D105 -2.59532 -0.00257 0.00000 -0.00795 -0.00801 -2.60333 D106 -0.08699 -0.00375 0.00000 -0.01080 -0.01074 -0.09773 D107 0.02236 -0.00076 0.00000 -0.00147 -0.00149 0.02087 D108 2.53069 -0.00194 0.00000 -0.00432 -0.00422 2.52647 D109 1.95836 0.00432 0.00000 0.02677 0.02654 1.98490 D110 -1.81650 0.00314 0.00000 0.02392 0.02381 -1.79269 D111 -2.09842 0.00387 0.00000 0.01144 0.01125 -2.08717 D112 0.40991 0.00268 0.00000 0.00859 0.00852 0.41843 D113 0.16789 0.00131 0.00000 -0.00008 0.00003 0.16792 D114 -2.95095 0.00049 0.00000 -0.00152 -0.00140 -2.95235 D115 -0.14959 -0.00186 0.00000 0.00073 0.00065 -0.14894 D116 2.95457 -0.00232 0.00000 -0.00129 -0.00139 2.95318 D117 0.05802 -0.00051 0.00000 0.01100 0.01098 0.06900 D118 0.96997 -0.00441 0.00000 0.01163 0.01163 0.98159 D119 -1.99679 -0.00417 0.00000 0.01388 0.01389 -1.98290 D120 2.17269 -0.00103 0.00000 0.01872 0.01877 2.19146 D121 -0.92415 0.00434 0.00000 0.00034 0.00033 -0.92383 D122 -0.01220 0.00045 0.00000 0.00097 0.00097 -0.01123 D123 -2.97896 0.00069 0.00000 0.00323 0.00324 -2.97573 D124 1.19052 0.00382 0.00000 0.00806 0.00812 1.19864 D125 2.10858 0.00465 0.00000 0.00940 0.00931 2.11790 D126 3.02053 0.00075 0.00000 0.01003 0.00996 3.03049 D127 0.05378 0.00099 0.00000 0.01228 0.01222 0.06600 D128 -2.05993 0.00413 0.00000 0.01712 0.01710 -2.04283 D129 -2.06837 0.00076 0.00000 0.00259 0.00252 -2.06585 D130 -1.15642 -0.00314 0.00000 0.00322 0.00316 -1.15325 D131 2.16001 -0.00290 0.00000 0.00548 0.00543 2.16544 D132 0.04631 0.00024 0.00000 0.01031 0.01031 0.05662 Item Value Threshold Converged? Maximum Force 0.030484 0.000450 NO RMS Force 0.004189 0.000300 NO Maximum Displacement 0.059570 0.001800 NO RMS Displacement 0.013913 0.001200 NO Predicted change in Energy=-1.028965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166159 0.777685 -0.349895 2 1 0 1.623882 1.320448 -1.193382 3 6 0 1.236805 -0.617260 -0.316281 4 1 0 1.743781 -1.152893 -1.134971 5 6 0 0.505113 -1.305637 0.632674 6 1 0 0.354964 -2.388536 0.518582 7 6 0 0.376039 1.448181 0.569762 8 1 0 0.204432 2.530482 0.438225 9 6 0 -1.609924 -0.813066 -0.002889 10 1 0 -2.472992 -1.374007 0.359393 11 6 0 -1.598396 0.605871 -0.027540 12 1 0 -2.471695 1.024795 0.493637 13 6 0 -1.601419 -1.272419 -1.429035 14 6 0 -1.625622 1.030832 -1.465372 15 8 0 -1.521489 2.112094 -2.027137 16 8 0 -1.475296 -2.360583 -1.971524 17 8 0 -1.750954 -0.128081 -2.279226 18 6 0 0.147973 -0.680170 1.943969 19 1 0 0.939319 -1.010512 2.660742 20 1 0 -0.841631 -1.067960 2.262450 21 6 0 0.125830 0.867933 1.926363 22 1 0 0.954066 1.228175 2.583023 23 1 0 -0.856190 1.242542 2.292319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102530 0.000000 3 C 1.397137 2.161908 0.000000 4 H 2.162667 2.476934 1.101899 0.000000 5 C 2.396383 3.388576 1.381938 2.163839 0.000000 6 H 3.381900 4.277561 2.147570 2.487944 1.099196 7 C 1.385504 2.163817 2.406665 3.397414 2.757559 8 H 2.149034 2.478137 3.397551 4.290897 3.852794 9 C 3.218313 4.052981 2.870613 3.555901 2.262730 10 H 4.286757 5.143498 3.846010 4.479195 2.991398 11 C 2.788583 3.500412 3.101256 3.935709 2.917961 12 H 3.742538 4.439278 4.135853 5.016466 3.783071 13 C 3.609288 4.145003 3.118168 3.360227 2.947749 14 C 3.017021 3.273703 3.497157 4.028734 3.794853 15 O 3.437621 3.348911 4.240824 4.702987 4.781484 16 O 4.410861 4.874463 3.624154 3.538473 3.437553 17 O 3.612793 3.829726 3.608206 3.817424 3.867251 18 C 2.902388 4.002968 2.509630 3.499992 1.496079 19 H 3.508994 4.555905 3.017583 3.882637 2.094921 20 H 3.776503 4.870936 3.342586 4.270134 2.127529 21 C 2.504352 3.490235 2.910244 4.009149 2.557713 22 H 2.974883 3.836457 3.448410 4.485155 3.228873 23 H 3.359655 4.278661 3.826785 4.923848 3.331783 6 7 8 9 10 6 H 0.000000 7 C 3.837116 0.000000 8 H 4.921976 1.103688 0.000000 9 C 2.571930 3.063530 3.829593 0.000000 10 H 3.008644 4.015717 4.734960 1.091233 0.000000 11 C 3.616675 2.228150 2.677920 1.419198 2.198762 12 H 4.431867 2.880042 3.071126 2.089717 2.402556 13 C 2.977644 3.912441 4.605411 1.498322 1.992092 14 C 4.421636 2.884892 3.036730 2.353521 3.135451 15 O 5.500675 3.284095 3.038398 3.558365 4.330564 16 O 3.090511 4.938852 5.705339 2.507680 2.720643 17 O 4.168006 3.889143 4.275047 2.381345 3.005991 18 C 2.234522 2.543685 3.546651 2.626428 3.140343 19 H 2.613287 3.276377 4.244794 3.692229 4.131852 20 H 2.493359 3.267855 4.167832 2.405620 2.525199 21 C 3.555129 1.496549 2.232667 3.092024 3.773005 22 H 4.207308 2.106118 2.618799 4.174644 4.843615 23 H 4.218739 2.127881 2.494268 3.172005 3.632710 11 12 13 14 15 11 C 0.000000 12 H 1.099897 0.000000 13 C 2.343538 3.119493 0.000000 14 C 1.499564 2.133914 2.303664 0.000000 15 O 2.504598 2.905066 3.437883 1.222927 0.000000 16 O 3.548814 4.304720 1.222417 3.432271 4.473262 17 O 2.373194 3.088261 1.433421 1.421670 2.265962 18 C 2.930965 3.445726 3.845555 4.206753 5.133568 19 H 4.034793 4.524802 4.821848 5.269803 6.146743 20 H 2.935721 3.188327 3.774406 4.349279 5.382890 21 C 2.619040 2.970597 4.338571 3.820731 4.460018 22 H 3.703696 4.017802 5.374019 4.804501 5.306906 23 H 2.517531 2.427453 4.552896 3.841495 4.456056 16 17 18 19 20 16 O 0.000000 17 O 2.270405 0.000000 18 C 4.559592 4.663272 0.000000 19 H 5.395455 5.693815 1.117639 0.000000 20 H 4.472017 4.726210 1.109562 1.825848 0.000000 21 C 5.308526 4.711830 1.548361 2.174772 2.190118 22 H 6.286881 5.726956 2.167938 2.240084 2.932496 23 H 5.616596 4.855742 2.196932 2.904452 2.310740 21 22 23 21 C 0.000000 22 H 1.116670 0.000000 23 H 1.112932 1.833506 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 -1.073500 0.708940 1.448191 2 1 0 -0.701298 1.314456 2.291037 3 6 0 -0.977874 -0.683427 1.512697 4 1 0 -0.527768 -1.153915 2.401645 5 6 0 -1.266169 -1.430831 0.386631 6 1 0 -0.962153 -2.486366 0.345982 7 6 0 -1.463596 1.317002 0.265944 8 1 0 -1.385886 2.414479 0.178585 9 6 0 0.382096 -0.766378 -1.013966 10 1 0 0.633711 -1.318064 -1.921226 11 6 0 0.230300 0.644677 -1.015986 12 1 0 0.242985 1.049602 -2.038556 13 6 0 1.600702 -1.071050 -0.197177 14 6 0 1.375321 1.221199 -0.238012 15 8 0 1.651624 2.349436 0.144464 16 8 0 2.102004 -2.100244 0.231495 17 8 0 2.248277 0.163452 0.136507 18 6 0 -2.214717 -0.931232 -0.656878 19 1 0 -3.207250 -1.375880 -0.399422 20 1 0 -1.876517 -1.299873 -1.647258 21 6 0 -2.368505 0.609049 -0.693015 22 1 0 -3.412966 0.854683 -0.383634 23 1 0 -2.162448 0.992034 -1.717457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123003 0.8428498 0.6485937 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 465.6938532074 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=895364. SCF Done: E(RAM1) = 0.186832286283E-02 A.U. after 14 cycles Convg = 0.8240D-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 0.001802807 -0.002557006 -0.005330920 2 1 0.000035100 0.000468271 0.000318599 3 6 0.000190729 0.003183160 -0.005584940 4 1 0.000541348 -0.000535546 0.000670067 5 6 -0.027527142 0.001755823 0.004328107 6 1 0.001817060 -0.002307995 0.004142789 7 6 -0.021092629 -0.007306448 0.006580980 8 1 -0.002928251 -0.001870315 0.001613708 9 6 0.000196644 0.005408345 -0.042626005 10 1 0.009772926 -0.008931391 0.038181548 11 6 -0.023282938 -0.006440764 -0.018648858 12 1 0.015489430 0.019142910 0.020198639 13 6 0.020013621 0.014068012 -0.016005382 14 6 0.015738678 -0.010132535 -0.005774190 15 8 -0.005449330 -0.009889469 0.000068500 16 8 -0.005309833 0.010368465 -0.000465409 17 8 0.006962407 -0.002608700 0.013694942 18 6 0.010834263 0.012931848 -0.009351178 19 1 0.000073364 -0.001196485 0.006641406 20 1 -0.003905411 -0.002207842 0.007332334 21 6 0.007417681 -0.015240785 -0.012438294 22 1 0.000181066 0.002830787 0.006104084 23 1 -0.001571589 0.001067657 0.006349472 ------------------------------------------------------------------- Cartesian Forces: Max 0.042626005 RMS 0.011816815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016082534 RMS 0.003459743 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 9 10 11 Eigenvalues --- -0.05471 -0.00852 -0.00235 0.00133 0.00144 Eigenvalues --- 0.00261 0.00365 0.00504 0.00778 0.00804 Eigenvalues --- 0.00908 0.01054 0.01370 0.01509 0.01728 Eigenvalues --- 0.01818 0.01935 0.01974 0.02036 0.02053 Eigenvalues --- 0.02341 0.02449 0.02667 0.02998 0.03233 Eigenvalues --- 0.03662 0.04139 0.04290 0.04680 0.05070 Eigenvalues --- 0.05277 0.06090 0.07321 0.08249 0.09141 Eigenvalues --- 0.09421 0.11308 0.11448 0.11611 0.13514 Eigenvalues --- 0.15270 0.18438 0.18993 0.19841 0.21341 Eigenvalues --- 0.25112 0.26029 0.26556 0.28826 0.29586 Eigenvalues --- 0.30860 0.33823 0.35428 0.35683 0.35833 Eigenvalues --- 0.40858 0.41247 0.41321 0.51249 0.54845 Eigenvalues --- 0.60129 0.92798 0.938161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R9 R30 R13 1 0.41712 0.32293 0.21576 0.20078 0.18455 D24 R17 D52 D84 D83 1 0.14930 0.14057 -0.12438 0.11816 0.11593 RFO step: Lambda0=3.041672755D-04 Lambda=-4.14712530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.02001888 RMS(Int)= 0.00027609 Iteration 2 RMS(Cart)= 0.00019487 RMS(Int)= 0.00013124 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08348 0.00000 0.00000 -0.00032 -0.00032 2.08316 R2 2.64021 -0.00387 0.00000 -0.00740 -0.00748 2.63273 R3 2.61822 0.00342 0.00000 0.01100 0.01095 2.62917 R4 2.08229 0.00001 0.00000 -0.00029 -0.00029 2.08200 R5 2.61148 0.00325 0.00000 0.00859 0.00857 2.62005 R6 2.07718 -0.00020 0.00000 0.00194 0.00198 2.07916 R7 4.27594 -0.01017 0.00000 -0.02734 -0.02735 4.24859 R8 2.82718 -0.00186 0.00000 -0.00648 -0.00639 2.82079 R9 4.86024 -0.00229 0.00000 0.00579 0.00574 4.86599 R10 2.08567 0.00052 0.00000 0.00184 0.00174 2.08741 R11 4.21059 -0.00970 0.00000 -0.10182 -0.10198 4.10862 R12 2.82807 -0.00270 0.00000 -0.00201 -0.00159 2.82648 R13 5.06053 -0.00668 0.00000 -0.08653 -0.08643 4.97410 R14 2.06213 0.00308 0.00000 -0.00098 -0.00072 2.06141 R15 2.68190 -0.00643 0.00000 0.00482 0.00491 2.68680 R16 2.83142 -0.00269 0.00000 -0.00067 -0.00034 2.83108 R17 4.96323 -0.00172 0.00000 0.00606 0.00599 4.96922 R18 4.54596 0.00456 0.00000 0.03367 0.03366 4.57962 R19 3.76451 0.00963 0.00000 0.06165 0.06127 3.82578 R20 2.07850 0.00456 0.00000 -0.00212 -0.00212 2.07639 R21 2.83377 -0.00300 0.00000 0.00004 0.00008 2.83385 R22 4.94927 -0.00154 0.00000 -0.01163 -0.01194 4.93733 R23 4.75744 0.00309 0.00000 0.03384 0.03394 4.79138 R24 2.31003 -0.00957 0.00000 -0.00104 -0.00104 2.30899 R25 2.70877 -0.01608 0.00000 -0.03867 -0.03877 2.67001 R26 2.31100 -0.00924 0.00000 -0.00237 -0.00237 2.30863 R27 2.68657 -0.01350 0.00000 -0.01041 -0.01050 2.67607 R28 2.11203 0.00466 0.00000 0.00235 0.00235 2.11438 R29 2.09677 0.00440 0.00000 0.00422 0.00428 2.10105 R30 2.92598 -0.00807 0.00000 0.03452 0.03462 2.96060 R31 2.11020 0.00464 0.00000 0.00215 0.00215 2.11235 R32 2.10314 0.00392 0.00000 0.00480 0.00511 2.10825 A1 2.08166 0.00100 0.00000 0.00362 0.00362 2.08528 A2 2.10172 -0.00014 0.00000 -0.00319 -0.00319 2.09853 A3 2.08983 -0.00078 0.00000 -0.00025 -0.00024 2.08960 A4 2.08372 0.00102 0.00000 0.00262 0.00259 2.08631 A5 2.07955 -0.00061 0.00000 0.00068 0.00072 2.08028 A6 2.10791 -0.00025 0.00000 -0.00316 -0.00318 2.10473 A7 2.08494 -0.00167 0.00000 -0.00088 -0.00087 2.08407 A8 1.76562 -0.00380 0.00000 -0.02002 -0.02003 1.74559 A9 2.11766 -0.00114 0.00000 0.00027 0.00024 2.11790 A10 2.06036 0.00222 0.00000 -0.00126 -0.00129 2.05907 A11 2.07615 -0.00103 0.00000 -0.00298 -0.00322 2.07293 A12 1.71576 -0.00239 0.00000 -0.00288 -0.00300 1.71277 A13 2.10530 -0.00051 0.00000 -0.00327 -0.00345 2.10184 A14 2.05133 0.00094 0.00000 -0.00398 -0.00410 2.04723 A15 2.13428 -0.00693 0.00000 -0.03503 -0.03503 2.09925 A16 1.78742 0.00273 0.00000 0.00526 0.00528 1.79270 A17 1.76737 -0.00056 0.00000 -0.01140 -0.01138 1.75599 A18 0.94456 0.00019 0.00000 -0.00274 -0.00279 0.94177 A19 1.79470 -0.00620 0.00000 -0.02958 -0.02953 1.76517 A20 2.22656 0.00283 0.00000 0.00485 0.00481 2.23137 A21 1.57165 0.00056 0.00000 -0.00448 -0.00443 1.56722 A22 0.88843 0.00059 0.00000 -0.00246 -0.00243 0.88600 A23 1.04739 0.00021 0.00000 -0.00451 -0.00445 1.04294 A24 2.12485 0.00113 0.00000 0.00981 0.00948 2.13433 A25 1.73442 0.00642 0.00000 0.04108 0.04104 1.77546 A26 1.88524 -0.00547 0.00000 -0.03490 -0.03480 1.85044 A27 1.45604 -0.00643 0.00000 -0.03463 -0.03450 1.42154 A28 1.86496 -0.00268 0.00000 -0.00906 -0.00914 1.85582 A29 1.52763 0.00092 0.00000 0.00429 0.00422 1.53185 A30 1.69078 0.00097 0.00000 0.00452 0.00440 1.69519 A31 2.37066 -0.00084 0.00000 -0.01378 -0.01386 2.35681 A32 2.61005 0.00125 0.00000 -0.00612 -0.00623 2.60383 A33 1.96114 -0.00067 0.00000 0.00447 0.00448 1.96561 A34 2.01813 -0.00693 0.00000 -0.04527 -0.04522 1.97292 A35 1.73756 -0.00027 0.00000 -0.01175 -0.01161 1.72596 A36 0.92245 0.00016 0.00000 0.00452 0.00427 0.92672 A37 2.37606 -0.00008 0.00000 0.01206 0.01217 2.38823 A38 1.75013 -0.00740 0.00000 -0.05064 -0.05050 1.69963 A39 1.54611 0.00046 0.00000 -0.01118 -0.01107 1.53504 A40 0.86993 0.00060 0.00000 0.00831 0.00833 0.87826 A41 0.99976 0.00055 0.00000 0.00856 0.00846 1.00822 A42 1.94564 0.00592 0.00000 0.03301 0.03281 1.97845 A43 1.87533 -0.00204 0.00000 -0.00501 -0.00507 1.87026 A44 1.66336 -0.00124 0.00000 0.00193 0.00198 1.66534 A45 1.81238 -0.00090 0.00000 -0.00242 -0.00228 1.81009 A46 1.90920 0.00370 0.00000 0.02284 0.02224 1.93144 A47 1.70227 -0.00423 0.00000 -0.03467 -0.03453 1.66775 A48 1.26728 -0.00505 0.00000 -0.03528 -0.03476 1.23252 A49 2.34469 -0.00067 0.00000 -0.00970 -0.00978 2.33490 A50 2.52739 0.00175 0.00000 0.00190 0.00166 2.52904 A51 2.34047 0.00536 0.00000 0.00265 0.00262 2.34309 A52 1.89569 0.00183 0.00000 0.01084 0.01090 1.90659 A53 2.04676 -0.00718 0.00000 -0.01345 -0.01348 2.03328 A54 2.33155 0.00537 0.00000 0.00574 0.00569 2.33724 A55 1.89598 0.00085 0.00000 0.00048 0.00058 1.89656 A56 2.05475 -0.00624 0.00000 -0.00631 -0.00636 2.04840 A57 1.87763 0.00185 0.00000 0.00396 0.00393 1.88156 A58 1.84369 0.00302 0.00000 0.01733 0.01731 1.86100 A59 1.89481 -0.00192 0.00000 -0.00151 -0.00150 1.89331 A60 1.99484 0.00146 0.00000 -0.00369 -0.00374 1.99110 A61 2.77720 0.00147 0.00000 0.00905 0.00901 2.78621 A62 1.60339 -0.00075 0.00000 -0.01083 -0.01076 1.59264 A63 1.92210 -0.00183 0.00000 -0.01163 -0.01165 1.91045 A64 1.88908 -0.00081 0.00000 0.00249 0.00244 1.89153 A65 1.91766 0.00006 0.00000 -0.00289 -0.00287 1.91479 A66 1.97749 0.00094 0.00000 -0.00755 -0.00767 1.96983 A67 1.85873 0.00222 0.00000 0.01256 0.01258 1.87131 A68 1.89135 -0.00103 0.00000 0.00062 0.00070 1.89205 A69 1.48856 0.00108 0.00000 0.00458 0.00452 1.49307 A70 2.85525 -0.00042 0.00000 -0.01861 -0.01852 2.83673 A71 1.88100 -0.00098 0.00000 0.00615 0.00585 1.88686 A72 1.92348 0.00003 0.00000 -0.00305 -0.00307 1.92042 A73 1.93104 -0.00116 0.00000 -0.00856 -0.00825 1.92280 D1 -0.00544 0.00018 0.00000 -0.00061 -0.00061 -0.00605 D2 -2.98252 -0.00085 0.00000 -0.00120 -0.00120 -2.98372 D3 2.98556 0.00076 0.00000 0.00053 0.00053 2.98609 D4 0.00848 -0.00027 0.00000 -0.00007 -0.00007 0.00841 D5 0.01083 -0.00051 0.00000 -0.01230 -0.01228 -0.00145 D6 1.89987 -0.00104 0.00000 -0.01122 -0.01124 1.88862 D7 -2.78684 0.00128 0.00000 0.02221 0.02221 -2.76463 D8 -2.97841 -0.00120 0.00000 -0.01405 -0.01403 -2.99244 D9 -1.08937 -0.00173 0.00000 -0.01297 -0.01299 -1.10236 D10 0.50710 0.00059 0.00000 0.02045 0.02047 0.52757 D11 2.88055 0.00253 0.00000 -0.00214 -0.00213 2.87843 D12 1.12988 0.00080 0.00000 -0.00892 -0.00894 1.12094 D13 -0.47997 -0.00033 0.00000 -0.01226 -0.01228 -0.49225 D14 -0.09418 0.00137 0.00000 -0.00331 -0.00329 -0.09747 D15 -1.84486 -0.00037 0.00000 -0.01009 -0.01010 -1.85496 D16 2.82848 -0.00150 0.00000 -0.01342 -0.01344 2.81504 D17 2.87173 0.00038 0.00000 0.01282 0.01249 2.88422 D18 -0.95188 -0.00211 0.00000 -0.00393 -0.00395 -0.95584 D19 0.97279 -0.00433 0.00000 -0.01554 -0.01566 0.95713 D20 -2.51475 -0.00138 0.00000 -0.00516 -0.00501 -2.51976 D21 -1.65914 -0.00059 0.00000 -0.00972 -0.00971 -1.66886 D22 2.56287 0.00090 0.00000 -0.00460 -0.00456 2.55832 D23 0.41561 0.00126 0.00000 0.00286 0.00285 0.41846 D24 1.26650 -0.00388 0.00000 -0.01966 -0.01968 1.24682 D25 -0.79467 -0.00239 0.00000 -0.01453 -0.01452 -0.80919 D26 -2.94194 -0.00203 0.00000 -0.00708 -0.00711 -2.94905 D27 0.96288 0.00162 0.00000 0.00228 0.00235 0.96523 D28 -3.05953 0.00310 0.00000 0.01226 0.01201 -3.04752 D29 -1.01731 0.00433 0.00000 0.01249 0.01257 -1.00474 D30 2.54652 0.00100 0.00000 -0.00246 -0.00228 2.54424 D31 -0.51973 -0.00053 0.00000 -0.02513 -0.02501 -0.54473 D32 1.54512 0.00025 0.00000 -0.01371 -0.01404 1.53108 D33 -2.66010 -0.00044 0.00000 -0.01661 -0.01651 -2.67662 D34 2.96105 0.00162 0.00000 0.00871 0.00883 2.96988 D35 -1.25729 0.00239 0.00000 0.02013 0.01979 -1.23750 D36 0.82067 0.00170 0.00000 0.01722 0.01732 0.83799 D37 -0.01384 0.00045 0.00000 0.00298 0.00287 -0.01097 D38 0.01530 0.00045 0.00000 0.00436 0.00441 0.01971 D39 -2.31151 0.00543 0.00000 0.03274 0.03293 -2.27858 D40 1.88002 -0.00129 0.00000 -0.01147 -0.01144 1.86858 D41 -0.56175 0.00129 0.00000 0.00131 0.00137 -0.56038 D42 -0.97674 0.00058 0.00000 -0.00117 -0.00104 -0.97778 D43 -0.05669 0.00071 0.00000 0.00480 0.00463 -0.05206 D44 -0.02755 0.00072 0.00000 0.00618 0.00617 -0.02138 D45 -2.35436 0.00570 0.00000 0.03456 0.03469 -2.31967 D46 1.83717 -0.00102 0.00000 -0.00965 -0.00968 1.82749 D47 -0.60460 0.00156 0.00000 0.00313 0.00312 -0.60148 D48 -1.01959 0.00084 0.00000 0.00065 0.00072 -1.01887 D49 2.45049 -0.00610 0.00000 -0.03628 -0.03657 2.41393 D50 2.47963 -0.00610 0.00000 -0.03490 -0.03503 2.44460 D51 0.15282 -0.00112 0.00000 -0.00652 -0.00651 0.14631 D52 -1.93883 -0.00784 0.00000 -0.05073 -0.05088 -1.98971 D53 1.90258 -0.00525 0.00000 -0.03795 -0.03807 1.86451 D54 1.48759 -0.00597 0.00000 -0.04043 -0.04048 1.44711 D55 -1.86388 0.00087 0.00000 0.01629 0.01619 -1.84770 D56 -1.83474 0.00087 0.00000 0.01767 0.01772 -1.81702 D57 2.12163 0.00585 0.00000 0.04606 0.04624 2.16788 D58 0.02998 -0.00087 0.00000 0.00184 0.00187 0.03185 D59 -2.41179 0.00171 0.00000 0.01462 0.01468 -2.39712 D60 -2.82679 0.00100 0.00000 0.01214 0.01227 -2.81451 D61 0.53564 -0.00038 0.00000 0.00074 0.00057 0.53621 D62 0.56478 -0.00038 0.00000 0.00212 0.00211 0.56689 D63 -1.76203 0.00460 0.00000 0.03051 0.03063 -1.73140 D64 2.42950 -0.00212 0.00000 -0.01371 -0.01374 2.41576 D65 -0.01227 0.00046 0.00000 -0.00093 -0.00093 -0.01321 D66 -0.42727 -0.00025 0.00000 -0.00341 -0.00334 -0.43061 D67 0.94076 0.00080 0.00000 0.00097 0.00079 0.94155 D68 0.96990 0.00080 0.00000 0.00234 0.00233 0.97223 D69 -1.35691 0.00578 0.00000 0.03073 0.03085 -1.32606 D70 2.83462 -0.00094 0.00000 -0.01348 -0.01353 2.82110 D71 0.39285 0.00164 0.00000 -0.00071 -0.00072 0.39213 D72 -0.02214 0.00093 0.00000 -0.00318 -0.00312 -0.02526 D73 1.12845 -0.00128 0.00000 0.00511 0.00500 1.13345 D74 -1.98675 -0.00201 0.00000 0.00328 0.00313 -1.98362 D75 0.73086 -0.00191 0.00000 0.00266 0.00265 0.73351 D76 -2.38434 -0.00264 0.00000 0.00082 0.00078 -2.38357 D77 -1.06707 0.00404 0.00000 0.03182 0.03197 -1.03510 D78 2.10091 0.00331 0.00000 0.02998 0.03010 2.13101 D79 2.99277 0.00068 0.00000 0.00383 0.00385 2.99662 D80 -0.12244 -0.00005 0.00000 0.00199 0.00198 -0.12045 D81 1.17224 0.00279 0.00000 0.01545 0.01539 1.18763 D82 -1.94296 0.00207 0.00000 0.01361 0.01352 -1.92945 D83 0.55558 0.00254 0.00000 0.03170 0.03168 0.58725 D84 -2.55963 0.00182 0.00000 0.02986 0.02981 -2.52982 D85 -0.31708 0.00365 0.00000 0.00259 0.00254 -0.31454 D86 2.55557 0.00225 0.00000 0.00665 0.00663 2.56220 D87 1.29030 0.00001 0.00000 -0.00928 -0.00910 1.28120 D88 -2.12024 -0.00139 0.00000 -0.00522 -0.00501 -2.12525 D89 -2.85197 0.00068 0.00000 -0.00279 -0.00283 -2.85481 D90 0.02068 -0.00073 0.00000 0.00126 0.00125 0.02193 D91 -0.89998 -0.00259 0.00000 -0.01657 -0.01664 -0.91662 D92 1.97268 -0.00400 0.00000 -0.01252 -0.01255 1.96012 D93 -0.97470 0.00034 0.00000 -0.00638 -0.00625 -0.98095 D94 2.11865 -0.00034 0.00000 -0.00888 -0.00875 2.10990 D95 -0.60431 0.00139 0.00000 0.00225 0.00247 -0.60184 D96 2.48904 0.00070 0.00000 -0.00025 -0.00003 2.48901 D97 -3.02054 0.00192 0.00000 -0.00439 -0.00442 -3.02496 D98 0.07281 0.00124 0.00000 -0.00689 -0.00691 0.06590 D99 1.14795 -0.00616 0.00000 -0.05452 -0.05477 1.09318 D100 -2.04188 -0.00684 0.00000 -0.05702 -0.05727 -2.09915 D101 -0.99122 -0.00320 0.00000 -0.01557 -0.01543 -1.00665 D102 2.10213 -0.00388 0.00000 -0.01807 -0.01793 2.08420 D103 -0.37211 -0.00297 0.00000 -0.02507 -0.02523 -0.39733 D104 2.72125 -0.00365 0.00000 -0.02757 -0.02773 2.69352 D105 -2.60333 -0.00171 0.00000 -0.00712 -0.00717 -2.61050 D106 -0.09773 -0.00309 0.00000 -0.02942 -0.02927 -0.12700 D107 0.02087 -0.00074 0.00000 0.00135 0.00135 0.02222 D108 2.52647 -0.00212 0.00000 -0.02095 -0.02074 2.50573 D109 1.98490 0.00443 0.00000 0.03001 0.02984 2.01474 D110 -1.79269 0.00305 0.00000 0.00770 0.00775 -1.78494 D111 -2.08717 0.00439 0.00000 0.01356 0.01348 -2.07368 D112 0.41843 0.00301 0.00000 -0.00874 -0.00861 0.40982 D113 0.16792 0.00116 0.00000 -0.00543 -0.00548 0.16244 D114 -2.95235 0.00038 0.00000 -0.00712 -0.00717 -2.95952 D115 -0.14894 -0.00157 0.00000 0.00751 0.00756 -0.14138 D116 2.95318 -0.00179 0.00000 0.00581 0.00588 2.95906 D117 0.06900 -0.00059 0.00000 0.01407 0.01402 0.08302 D118 0.98159 -0.00379 0.00000 -0.01813 -0.01811 0.96349 D119 -1.98290 -0.00325 0.00000 -0.00105 -0.00084 -1.98374 D120 2.19146 -0.00125 0.00000 0.00738 0.00742 2.19889 D121 -0.92383 0.00362 0.00000 0.03147 0.03140 -0.89243 D122 -0.01123 0.00042 0.00000 -0.00073 -0.00073 -0.01196 D123 -2.97573 0.00095 0.00000 0.01634 0.01654 -2.95919 D124 1.19864 0.00295 0.00000 0.02477 0.02480 1.22343 D125 2.11790 0.00352 0.00000 0.03524 0.03514 2.15304 D126 3.03049 0.00032 0.00000 0.00304 0.00302 3.03351 D127 0.06600 0.00086 0.00000 0.02011 0.02028 0.08628 D128 -2.04283 0.00286 0.00000 0.02854 0.02854 -2.01428 D129 -2.06585 0.00083 0.00000 0.02089 0.02079 -2.04506 D130 -1.15325 -0.00236 0.00000 -0.01131 -0.01134 -1.16459 D131 2.16544 -0.00183 0.00000 0.00576 0.00593 2.17137 D132 0.05662 0.00017 0.00000 0.01419 0.01419 0.07080 Item Value Threshold Converged? Maximum Force 0.016083 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.102708 0.001800 NO RMS Displacement 0.020052 0.001200 NO Predicted change in Energy=-1.161258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124597 0.768172 -0.367316 2 1 0 1.569531 1.314012 -1.215425 3 6 0 1.209032 -0.621849 -0.326554 4 1 0 1.714187 -1.159535 -1.144820 5 6 0 0.490237 -1.315057 0.635269 6 1 0 0.348945 -2.400704 0.526006 7 6 0 0.332287 1.438639 0.559196 8 1 0 0.161614 2.522022 0.427609 9 6 0 -1.605434 -0.809833 -0.003141 10 1 0 -2.451146 -1.378229 0.386287 11 6 0 -1.591575 0.611716 -0.025647 12 1 0 -2.435734 1.064161 0.512870 13 6 0 -1.572755 -1.254117 -1.433519 14 6 0 -1.596232 1.031438 -1.465311 15 8 0 -1.486699 2.106700 -2.034788 16 8 0 -1.442094 -2.335198 -1.987726 17 8 0 -1.700921 -0.125998 -2.274485 18 6 0 0.151849 -0.693654 1.949612 19 1 0 0.940828 -1.022261 2.671710 20 1 0 -0.836561 -1.081928 2.278922 21 6 0 0.123666 0.872623 1.927861 22 1 0 0.959443 1.244117 2.570481 23 1 0 -0.854309 1.242676 2.316797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102360 0.000000 3 C 1.393179 2.160465 0.000000 4 H 2.160598 2.478779 1.101747 0.000000 5 C 2.397380 3.391452 1.386473 2.165861 0.000000 6 H 3.382520 4.280366 2.151961 2.489186 1.100242 7 C 1.391296 2.166930 2.408079 3.400562 2.759271 8 H 2.152959 2.478120 3.398495 4.293818 3.856720 9 C 3.174239 4.007587 2.839217 3.527833 2.248256 10 H 4.238030 5.097008 3.804886 4.443210 2.952578 11 C 2.742045 3.449838 3.075000 3.913814 2.912594 12 H 3.679442 4.369391 4.102631 4.991453 3.773190 13 C 3.535838 4.064088 3.059979 3.300951 2.922248 14 C 2.945813 3.188157 3.449584 3.982707 3.777807 15 O 3.375053 3.261940 4.198810 4.658970 4.769266 16 O 4.341029 4.794066 3.567005 3.472000 3.413897 17 O 3.524257 3.727076 3.536683 3.742633 3.831671 18 C 2.907117 4.007244 2.510722 3.497635 1.492697 19 H 3.532011 4.578565 3.036750 3.896514 2.106146 20 H 3.777776 4.872399 3.344343 4.270169 2.125168 21 C 2.506114 3.487921 2.914422 4.012579 2.567316 22 H 2.980680 3.835385 3.454987 4.488946 3.242618 23 H 3.368336 4.284470 3.836813 4.934631 3.343253 6 7 8 9 10 6 H 0.000000 7 C 3.839523 0.000000 8 H 4.927272 1.104610 0.000000 9 C 2.574969 3.021028 3.795953 0.000000 10 H 2.984206 3.963854 4.694697 1.090852 0.000000 11 C 3.625550 2.174187 2.632182 1.421795 2.206452 12 H 4.445211 2.793621 2.979739 2.113651 2.445717 13 C 2.974446 3.853704 4.553137 1.498144 2.024516 14 C 4.419124 2.825531 2.982451 2.351235 3.156864 15 O 5.499449 3.237864 2.992127 3.556381 4.351607 16 O 3.087225 4.886418 5.656704 2.508385 2.751347 17 O 4.149577 3.822535 4.216914 2.373974 3.034902 18 C 2.231483 2.551958 3.557691 2.629598 3.112590 19 H 2.618105 3.299858 4.266744 3.699108 4.105528 20 H 2.493453 3.267556 4.172789 2.423430 2.505345 21 C 3.567999 1.495707 2.229958 3.090180 3.751326 22 H 4.223423 2.115758 2.619442 4.173827 4.824885 23 H 4.234261 2.129688 2.497570 3.187333 3.625728 11 12 13 14 15 11 C 0.000000 12 H 1.098777 0.000000 13 C 2.337475 3.147630 0.000000 14 C 1.499607 2.149194 2.285897 0.000000 15 O 2.506516 2.911720 3.415263 1.221674 0.000000 16 O 3.543501 4.335428 1.221865 3.410412 4.442370 17 O 2.369273 3.118618 1.412906 1.416115 2.255723 18 C 2.940267 3.442344 3.838483 4.206356 5.138313 19 H 4.044586 4.518287 4.819207 5.269658 6.150967 20 H 2.957958 3.206555 3.788647 4.366086 5.403528 21 C 2.612722 2.930770 4.324320 3.807478 4.451831 22 H 3.694253 3.974087 5.355858 4.781666 5.285467 23 H 2.535491 2.405603 4.562347 3.859976 4.481377 16 17 18 19 20 16 O 0.000000 17 O 2.242718 0.000000 18 C 4.553894 4.647364 0.000000 19 H 5.395596 5.678642 1.118881 0.000000 20 H 4.487944 4.732277 1.111826 1.821250 0.000000 21 C 5.298447 4.688931 1.566682 2.193548 2.205799 22 H 6.273446 5.694598 2.189210 2.268713 2.953154 23 H 5.628107 4.865172 2.212816 2.911773 2.324980 21 22 23 21 C 0.000000 22 H 1.117806 0.000000 23 H 1.115637 1.831408 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 -0.994882 0.709398 1.441686 2 1 0 -0.587097 1.311918 2.269863 3 6 0 -0.927698 -0.680610 1.507348 4 1 0 -0.462900 -1.161158 2.383066 5 6 0 -1.266126 -1.427537 0.389370 6 1 0 -0.983646 -2.489914 0.343636 7 6 0 -1.408173 1.325248 0.264560 8 1 0 -1.320465 2.423100 0.179761 9 6 0 0.349275 -0.765121 -1.027085 10 1 0 0.543544 -1.327375 -1.941463 11 6 0 0.210226 0.649843 -1.020626 12 1 0 0.171473 1.088348 -2.027364 13 6 0 1.570631 -1.072084 -0.215606 14 6 0 1.368231 1.204632 -0.245993 15 8 0 1.669754 2.322885 0.142702 16 8 0 2.075941 -2.100382 0.208916 17 8 0 2.221768 0.135857 0.120852 18 6 0 -2.243677 -0.918930 -0.617535 19 1 0 -3.238713 -1.351851 -0.344813 20 1 0 -1.940944 -1.289598 -1.621086 21 6 0 -2.375851 0.641860 -0.648523 22 1 0 -3.404049 0.910423 -0.301862 23 1 0 -2.208643 1.019033 -1.685069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233662 0.8560048 0.6564431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.1370722991 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=895364. SCF Done: E(RAM1) = -0.864318851285E-02 A.U. after 15 cycles Convg = 0.6041D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003951097 -0.005379176 -0.005545926 2 1 0.000193124 0.000562192 0.000313335 3 6 0.001365398 0.005742806 -0.006087126 4 1 0.000700483 -0.000629390 0.000637494 5 6 -0.031577076 0.002366839 0.003071930 6 1 0.002033126 -0.001681179 0.003815512 7 6 -0.024822670 -0.008269170 0.007028458 8 1 -0.002684423 -0.002134853 0.001340762 9 6 0.005627345 0.000599466 -0.037300642 10 1 0.010004221 -0.007500828 0.033742785 11 6 -0.016502339 0.001541171 -0.015001470 12 1 0.014296553 0.015851872 0.017126275 13 6 0.016440702 0.003624243 -0.007412735 14 6 0.012159111 -0.006436883 -0.002498646 15 8 -0.004715987 -0.005937278 -0.000675989 16 8 -0.004029057 0.003655726 -0.000560908 17 8 0.005072839 0.005648058 0.002604209 18 6 0.008999180 0.022322389 -0.005775760 19 1 -0.000018210 0.000146177 0.004677156 20 1 -0.002884925 -0.000855728 0.006470583 21 6 0.006585883 -0.024101967 -0.009805568 22 1 -0.000232676 0.001180615 0.004521392 23 1 0.000038301 -0.000315104 0.005314878 ------------------------------------------------------------------- Cartesian Forces: Max 0.037300642 RMS 0.010794145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018245558 RMS 0.003044362 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 10 11 12 Eigenvalues --- -0.05266 -0.00584 -0.00016 0.00132 0.00179 Eigenvalues --- 0.00236 0.00353 0.00504 0.00775 0.00803 Eigenvalues --- 0.00954 0.01115 0.01379 0.01510 0.01730 Eigenvalues --- 0.01825 0.01932 0.01971 0.02050 0.02064 Eigenvalues --- 0.02349 0.02427 0.02674 0.03036 0.03222 Eigenvalues --- 0.03605 0.04132 0.04289 0.04665 0.05067 Eigenvalues --- 0.05247 0.06092 0.07267 0.08289 0.09032 Eigenvalues --- 0.09417 0.11304 0.11447 0.11611 0.13383 Eigenvalues --- 0.15829 0.18395 0.18971 0.19915 0.21940 Eigenvalues --- 0.25119 0.26092 0.26540 0.28818 0.29581 Eigenvalues --- 0.30878 0.34028 0.35429 0.35659 0.35832 Eigenvalues --- 0.40896 0.41248 0.41343 0.51262 0.54843 Eigenvalues --- 0.60105 0.92800 0.939511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 D24 1 0.44967 0.41601 0.30198 0.18882 0.16858 R30 D35 D118 D121 D16 1 0.16525 -0.12770 0.12673 -0.12633 0.12526 RFO step: Lambda0=9.443793357D-03 Lambda=-3.03586839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.01164474 RMS(Int)= 0.00031184 Iteration 2 RMS(Cart)= 0.00021185 RMS(Int)= 0.00017812 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00012 0.00000 0.00006 0.00006 2.08322 R2 2.63273 -0.00637 0.00000 0.00651 0.00659 2.63932 R3 2.62917 0.00501 0.00000 -0.00215 -0.00218 2.62699 R4 2.08200 0.00015 0.00000 -0.00001 -0.00001 2.08199 R5 2.62005 0.00430 0.00000 -0.00682 -0.00671 2.61334 R6 2.07916 0.00030 0.00000 -0.00114 -0.00112 2.07804 R7 4.24859 -0.01121 0.00000 0.08851 0.08838 4.33697 R8 2.82079 -0.00058 0.00000 -0.00759 -0.00763 2.81316 R9 4.86599 -0.00387 0.00000 0.05535 0.05536 4.92135 R10 2.08741 0.00123 0.00000 -0.00038 -0.00032 2.08709 R11 4.10862 -0.01065 0.00000 -0.01184 -0.01193 4.09668 R12 2.82648 -0.00190 0.00000 -0.00605 -0.00610 2.82037 R13 4.97410 -0.00774 0.00000 -0.03215 -0.03225 4.94185 R14 2.06141 0.00260 0.00000 0.00042 0.00073 2.06214 R15 2.68680 -0.00245 0.00000 -0.00618 -0.00599 2.68081 R16 2.83108 -0.00106 0.00000 -0.00770 -0.00726 2.82382 R17 4.96922 -0.00171 0.00000 0.04095 0.04102 5.01024 R18 4.57962 0.00378 0.00000 0.02059 0.02084 4.60046 R19 3.82578 0.00812 0.00000 0.05446 0.05403 3.87981 R20 2.07639 0.00394 0.00000 -0.00051 -0.00051 2.07588 R21 2.83385 -0.00098 0.00000 0.00053 0.00061 2.83445 R22 4.93733 -0.00182 0.00000 0.01064 0.01060 4.94792 R23 4.79138 0.00211 0.00000 0.02577 0.02589 4.81727 R24 2.30899 -0.00341 0.00000 -0.00088 -0.00088 2.30811 R25 2.67001 -0.00081 0.00000 0.03162 0.03142 2.70142 R26 2.30863 -0.00533 0.00000 0.00083 0.00083 2.30946 R27 2.67607 -0.00709 0.00000 -0.01067 -0.01088 2.66519 R28 2.11438 0.00296 0.00000 0.00426 0.00426 2.11864 R29 2.10105 0.00312 0.00000 -0.00018 -0.00054 2.10051 R30 2.96060 -0.01825 0.00000 -0.02059 -0.02061 2.93999 R31 2.11235 0.00282 0.00000 0.00368 0.00368 2.11603 R32 2.10825 0.00256 0.00000 0.00155 0.00160 2.10984 A1 2.08528 0.00138 0.00000 -0.00032 -0.00030 2.08497 A2 2.09853 0.00015 0.00000 0.00102 0.00103 2.09956 A3 2.08960 -0.00142 0.00000 -0.00099 -0.00101 2.08858 A4 2.08631 0.00148 0.00000 -0.00082 -0.00089 2.08542 A5 2.08028 -0.00132 0.00000 -0.00182 -0.00170 2.07858 A6 2.10473 0.00006 0.00000 0.00213 0.00207 2.10680 A7 2.08407 -0.00198 0.00000 0.00569 0.00549 2.08956 A8 1.74559 -0.00264 0.00000 -0.01472 -0.01472 1.73088 A9 2.11790 -0.00154 0.00000 0.00476 0.00439 2.12229 A10 2.05907 0.00272 0.00000 -0.00158 -0.00191 2.05717 A11 2.07293 -0.00155 0.00000 0.00112 0.00115 2.07409 A12 1.71277 -0.00149 0.00000 0.00275 0.00270 1.71546 A13 2.10184 -0.00095 0.00000 -0.00136 -0.00149 2.10035 A14 2.04723 0.00159 0.00000 0.00009 0.00017 2.04740 A15 2.09925 -0.00588 0.00000 -0.02916 -0.02905 2.07020 A16 1.79270 0.00183 0.00000 -0.00893 -0.00898 1.78372 A17 1.75599 -0.00038 0.00000 -0.01427 -0.01433 1.74166 A18 0.94177 0.00033 0.00000 -0.01208 -0.01212 0.92965 A19 1.76517 -0.00537 0.00000 -0.01826 -0.01829 1.74688 A20 2.23137 0.00219 0.00000 -0.01383 -0.01386 2.21751 A21 1.56722 0.00004 0.00000 -0.00813 -0.00814 1.55908 A22 0.88600 0.00122 0.00000 -0.01141 -0.01139 0.87461 A23 1.04294 0.00091 0.00000 -0.01437 -0.01441 1.02854 A24 2.13433 0.00070 0.00000 0.00930 0.00842 2.14275 A25 1.77546 0.00484 0.00000 0.04065 0.04049 1.81594 A26 1.85044 -0.00449 0.00000 -0.03109 -0.03092 1.81952 A27 1.42154 -0.00513 0.00000 -0.02775 -0.02752 1.39402 A28 1.85582 -0.00069 0.00000 0.00507 0.00479 1.86061 A29 1.53185 -0.00050 0.00000 -0.00601 -0.00609 1.52576 A30 1.69519 -0.00084 0.00000 -0.00351 -0.00368 1.69151 A31 2.35681 -0.00038 0.00000 -0.02245 -0.02250 2.33430 A32 2.60383 0.00129 0.00000 -0.02045 -0.02068 2.58315 A33 1.96561 -0.00165 0.00000 0.00433 0.00434 1.96995 A34 1.97292 -0.00553 0.00000 -0.04710 -0.04687 1.92604 A35 1.72596 0.00003 0.00000 -0.01229 -0.01234 1.71362 A36 0.92672 0.00016 0.00000 -0.00253 -0.00256 0.92416 A37 2.38823 -0.00075 0.00000 0.00841 0.00844 2.39667 A38 1.69963 -0.00605 0.00000 -0.04850 -0.04828 1.65135 A39 1.53504 0.00006 0.00000 -0.01121 -0.01120 1.52384 A40 0.87826 0.00120 0.00000 0.00085 0.00085 0.87911 A41 1.00822 0.00109 0.00000 0.00022 0.00022 1.00844 A42 1.97845 0.00488 0.00000 0.02823 0.02792 2.00637 A43 1.87026 -0.00026 0.00000 0.00216 0.00213 1.87239 A44 1.66534 -0.00267 0.00000 0.00310 0.00315 1.66849 A45 1.81009 -0.00253 0.00000 -0.00132 -0.00127 1.80882 A46 1.93144 0.00227 0.00000 0.02290 0.02206 1.95350 A47 1.66775 -0.00311 0.00000 -0.03593 -0.03578 1.63197 A48 1.23252 -0.00358 0.00000 -0.03401 -0.03361 1.19891 A49 2.33490 -0.00023 0.00000 -0.01530 -0.01540 2.31950 A50 2.52904 0.00171 0.00000 -0.00752 -0.00771 2.52134 A51 2.34309 0.00307 0.00000 0.00799 0.00790 2.35099 A52 1.90659 -0.00051 0.00000 -0.00732 -0.00713 1.89946 A53 2.03328 -0.00256 0.00000 -0.00064 -0.00074 2.03254 A54 2.33724 0.00394 0.00000 -0.00062 -0.00072 2.33652 A55 1.89656 0.00085 0.00000 0.00275 0.00295 1.89951 A56 2.04840 -0.00482 0.00000 -0.00215 -0.00226 2.04614 A57 1.88156 0.00046 0.00000 -0.00322 -0.00335 1.87821 A58 1.86100 0.00297 0.00000 -0.00008 -0.00027 1.86073 A59 1.89331 -0.00208 0.00000 0.00309 0.00309 1.89640 A60 1.99110 0.00245 0.00000 0.00468 0.00474 1.99584 A61 2.78621 0.00083 0.00000 0.01522 0.01509 2.80130 A62 1.59264 0.00083 0.00000 -0.00450 -0.00452 1.58812 A63 1.91045 -0.00146 0.00000 -0.00239 -0.00199 1.90846 A64 1.89153 -0.00172 0.00000 -0.00680 -0.00699 1.88454 A65 1.91479 -0.00022 0.00000 0.00116 0.00107 1.91586 A66 1.96983 0.00189 0.00000 0.00283 0.00285 1.97268 A67 1.87131 0.00220 0.00000 0.00033 0.00029 1.87160 A68 1.89205 -0.00118 0.00000 0.00388 0.00393 1.89598 A69 1.49307 0.00237 0.00000 0.00731 0.00735 1.50042 A70 2.83673 -0.00078 0.00000 -0.00649 -0.00657 2.83016 A71 1.88686 -0.00187 0.00000 -0.00340 -0.00339 1.88346 A72 1.92042 -0.00025 0.00000 -0.00099 -0.00105 1.91936 A73 1.92280 -0.00078 0.00000 -0.00280 -0.00279 1.92001 D1 -0.00605 0.00021 0.00000 -0.00157 -0.00159 -0.00764 D2 -2.98372 -0.00129 0.00000 0.00175 0.00173 -2.98199 D3 2.98609 0.00115 0.00000 -0.00363 -0.00366 2.98242 D4 0.00841 -0.00035 0.00000 -0.00030 -0.00034 0.00807 D5 -0.00145 -0.00074 0.00000 -0.00894 -0.00895 -0.01040 D6 1.88862 -0.00131 0.00000 -0.02172 -0.02175 1.86687 D7 -2.76463 0.00161 0.00000 -0.00850 -0.00850 -2.77313 D8 -2.99244 -0.00179 0.00000 -0.00674 -0.00674 -2.99918 D9 -1.10236 -0.00236 0.00000 -0.01953 -0.01955 -1.12191 D10 0.52757 0.00055 0.00000 -0.00630 -0.00629 0.52128 D11 2.87843 0.00343 0.00000 -0.02718 -0.02726 2.85117 D12 1.12094 0.00160 0.00000 -0.00409 -0.00415 1.11679 D13 -0.49225 -0.00032 0.00000 0.01786 0.01791 -0.47434 D14 -0.09747 0.00178 0.00000 -0.02353 -0.02360 -0.12107 D15 -1.85496 -0.00004 0.00000 -0.00044 -0.00049 -1.85545 D16 2.81504 -0.00196 0.00000 0.02151 0.02156 2.83660 D17 2.88422 0.00014 0.00000 0.02052 0.02018 2.90440 D18 -0.95584 -0.00276 0.00000 -0.00599 -0.00595 -0.96179 D19 0.95713 -0.00310 0.00000 -0.00747 -0.00757 0.94955 D20 -2.51976 -0.00044 0.00000 -0.00530 -0.00519 -2.52496 D21 -1.66886 0.00031 0.00000 -0.02097 -0.02071 -1.68956 D22 2.55832 0.00150 0.00000 -0.01971 -0.01982 2.53850 D23 0.41846 0.00166 0.00000 -0.02671 -0.02679 0.39167 D24 1.24682 -0.00396 0.00000 0.02435 0.02457 1.27139 D25 -0.80919 -0.00278 0.00000 0.02561 0.02546 -0.78373 D26 -2.94905 -0.00262 0.00000 0.01862 0.01849 -2.93056 D27 0.96523 0.00227 0.00000 0.00474 0.00469 0.96992 D28 -3.04752 0.00266 0.00000 0.00603 0.00595 -3.04156 D29 -1.00474 0.00312 0.00000 0.00715 0.00719 -0.99755 D30 2.54424 0.00024 0.00000 -0.00127 -0.00131 2.54292 D31 -0.54473 -0.00093 0.00000 -0.00660 -0.00657 -0.55130 D32 1.53108 -0.00069 0.00000 -0.00891 -0.00889 1.52219 D33 -2.67662 -0.00102 0.00000 -0.00995 -0.00992 -2.68653 D34 2.96988 0.00203 0.00000 -0.00639 -0.00634 2.96354 D35 -1.23750 0.00228 0.00000 -0.00870 -0.00866 -1.24616 D36 0.83799 0.00194 0.00000 -0.00974 -0.00969 0.82831 D37 -0.01097 0.00027 0.00000 0.00198 0.00195 -0.00901 D38 0.01971 0.00010 0.00000 0.00065 0.00061 0.02032 D39 -2.27858 0.00520 0.00000 0.03918 0.03933 -2.23925 D40 1.86858 -0.00060 0.00000 -0.00933 -0.00944 1.85914 D41 -0.56038 0.00135 0.00000 0.00554 0.00554 -0.55484 D42 -0.97778 0.00096 0.00000 0.00512 0.00514 -0.97264 D43 -0.05206 0.00074 0.00000 0.00594 0.00590 -0.04616 D44 -0.02138 0.00057 0.00000 0.00461 0.00455 -0.01683 D45 -2.31967 0.00567 0.00000 0.04314 0.04327 -2.27640 D46 1.82749 -0.00013 0.00000 -0.00537 -0.00549 1.82200 D47 -0.60148 0.00182 0.00000 0.00950 0.00949 -0.59199 D48 -1.01887 0.00143 0.00000 0.00909 0.00909 -1.00979 D49 2.41393 -0.00612 0.00000 -0.04548 -0.04563 2.36830 D50 2.44460 -0.00629 0.00000 -0.04681 -0.04697 2.39763 D51 0.14631 -0.00119 0.00000 -0.00827 -0.00826 0.13806 D52 -1.98971 -0.00698 0.00000 -0.05679 -0.05702 -2.04673 D53 1.86451 -0.00504 0.00000 -0.04191 -0.04204 1.82247 D54 1.44711 -0.00543 0.00000 -0.04233 -0.04244 1.40467 D55 -1.84770 0.00023 0.00000 0.01917 0.01933 -1.82837 D56 -1.81702 0.00006 0.00000 0.01784 0.01798 -1.79903 D57 2.16788 0.00516 0.00000 0.05638 0.05670 2.22458 D58 0.03185 -0.00064 0.00000 0.00787 0.00794 0.03979 D59 -2.39712 0.00131 0.00000 0.02274 0.02292 -2.37420 D60 -2.81451 0.00092 0.00000 0.02232 0.02252 -2.79199 D61 0.53621 -0.00055 0.00000 -0.00594 -0.00593 0.53028 D62 0.56689 -0.00072 0.00000 -0.00727 -0.00727 0.55962 D63 -1.73140 0.00438 0.00000 0.03127 0.03145 -1.69996 D64 2.41576 -0.00142 0.00000 -0.01724 -0.01732 2.39844 D65 -0.01321 0.00053 0.00000 -0.00237 -0.00234 -0.01555 D66 -0.43061 0.00014 0.00000 -0.00279 -0.00274 -0.43334 D67 0.94155 0.00043 0.00000 -0.01100 -0.01107 0.93048 D68 0.97223 0.00026 0.00000 -0.01233 -0.01241 0.95982 D69 -1.32606 0.00536 0.00000 0.02620 0.02631 -1.29975 D70 2.82110 -0.00043 0.00000 -0.02231 -0.02246 2.79864 D71 0.39213 0.00152 0.00000 -0.00744 -0.00748 0.38465 D72 -0.02526 0.00113 0.00000 -0.00785 -0.00788 -0.03314 D73 1.13345 -0.00105 0.00000 0.00832 0.00843 1.14189 D74 -1.98362 -0.00154 0.00000 0.00661 0.00670 -1.97692 D75 0.73351 -0.00160 0.00000 0.01158 0.01164 0.74515 D76 -2.38357 -0.00209 0.00000 0.00987 0.00991 -2.37366 D77 -1.03510 0.00369 0.00000 0.03042 0.03085 -1.00425 D78 2.13101 0.00321 0.00000 0.02871 0.02911 2.16013 D79 2.99662 0.00059 0.00000 -0.00506 -0.00511 2.99151 D80 -0.12045 0.00010 0.00000 -0.00677 -0.00684 -0.12730 D81 1.18763 0.00233 0.00000 0.01070 0.01087 1.19849 D82 -1.92945 0.00184 0.00000 0.00899 0.00913 -1.92031 D83 0.58725 0.00213 0.00000 0.03829 0.03763 0.62488 D84 -2.52982 0.00164 0.00000 0.03658 0.03590 -2.49392 D85 -0.31454 0.00342 0.00000 -0.03236 -0.03255 -0.34709 D86 2.56220 0.00243 0.00000 0.00258 0.00269 2.56489 D87 1.28120 0.00030 0.00000 -0.03431 -0.03422 1.24698 D88 -2.12525 -0.00070 0.00000 0.00063 0.00103 -2.12422 D89 -2.85481 0.00025 0.00000 -0.03082 -0.03113 -2.88593 D90 0.02193 -0.00075 0.00000 0.00413 0.00411 0.02605 D91 -0.91662 -0.00142 0.00000 -0.03751 -0.03791 -0.95453 D92 1.96012 -0.00242 0.00000 -0.00257 -0.00267 1.95745 D93 -0.98095 0.00002 0.00000 -0.00351 -0.00349 -0.98444 D94 2.10990 -0.00069 0.00000 -0.00433 -0.00434 2.10556 D95 -0.60184 0.00105 0.00000 0.00126 0.00134 -0.60050 D96 2.48901 0.00033 0.00000 0.00044 0.00049 2.48950 D97 -3.02496 0.00191 0.00000 -0.00374 -0.00370 -3.02866 D98 0.06590 0.00119 0.00000 -0.00456 -0.00456 0.06134 D99 1.09318 -0.00538 0.00000 -0.05453 -0.05491 1.03828 D100 -2.09915 -0.00610 0.00000 -0.05535 -0.05576 -2.15491 D101 -1.00665 -0.00286 0.00000 -0.00844 -0.00839 -1.01504 D102 2.08420 -0.00358 0.00000 -0.00925 -0.00924 2.07496 D103 -0.39733 -0.00270 0.00000 -0.02472 -0.02461 -0.42194 D104 2.69352 -0.00342 0.00000 -0.02554 -0.02547 2.66805 D105 -2.61050 -0.00195 0.00000 -0.00526 -0.00525 -2.61576 D106 -0.12700 -0.00268 0.00000 -0.01147 -0.01144 -0.13844 D107 0.02222 -0.00077 0.00000 0.00431 0.00432 0.02654 D108 2.50573 -0.00150 0.00000 -0.00191 -0.00187 2.50385 D109 2.01474 0.00332 0.00000 0.02813 0.02792 2.04266 D110 -1.78494 0.00259 0.00000 0.02192 0.02173 -1.76321 D111 -2.07368 0.00288 0.00000 0.00755 0.00757 -2.06611 D112 0.40982 0.00215 0.00000 0.00133 0.00138 0.41121 D113 0.16244 0.00076 0.00000 0.00355 0.00362 0.16606 D114 -2.95952 0.00028 0.00000 0.00202 0.00208 -2.95744 D115 -0.14138 -0.00120 0.00000 0.00083 0.00078 -0.14060 D116 2.95906 -0.00152 0.00000 0.00019 0.00011 2.95916 D117 0.08302 -0.00055 0.00000 0.02159 0.02157 0.10459 D118 0.96349 -0.00374 0.00000 0.01629 0.01625 0.97973 D119 -1.98374 -0.00319 0.00000 0.02171 0.02173 -1.96200 D120 2.19889 -0.00095 0.00000 0.02779 0.02781 2.22670 D121 -0.89243 0.00361 0.00000 0.00311 0.00315 -0.88928 D122 -0.01196 0.00042 0.00000 -0.00219 -0.00217 -0.01413 D123 -2.95919 0.00097 0.00000 0.00323 0.00332 -2.95587 D124 1.22343 0.00321 0.00000 0.00931 0.00940 1.23283 D125 2.15304 0.00352 0.00000 0.01971 0.01933 2.17237 D126 3.03351 0.00033 0.00000 0.01441 0.01401 3.04751 D127 0.08628 0.00089 0.00000 0.01983 0.01950 0.10578 D128 -2.01428 0.00313 0.00000 0.02591 0.02557 -1.98871 D129 -2.04506 0.00060 0.00000 0.01341 0.01339 -2.03167 D130 -1.16459 -0.00259 0.00000 0.00812 0.00806 -1.15653 D131 2.17137 -0.00203 0.00000 0.01354 0.01355 2.18492 D132 0.07080 0.00020 0.00000 0.01962 0.01963 0.09043 Item Value Threshold Converged? Maximum Force 0.018246 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.058085 0.001800 NO RMS Displacement 0.011680 0.001200 NO Predicted change in Energy=-5.454066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109456 0.764717 -0.373005 2 1 0 1.539169 1.310367 -1.229087 3 6 0 1.212224 -0.627308 -0.324127 4 1 0 1.714953 -1.163117 -1.145108 5 6 0 0.511091 -1.319672 0.646191 6 1 0 0.356481 -2.403057 0.538489 7 6 0 0.316173 1.429103 0.555319 8 1 0 0.134577 2.510551 0.423845 9 6 0 -1.627060 -0.807930 -0.012272 10 1 0 -2.454985 -1.379358 0.410591 11 6 0 -1.603552 0.610373 -0.031203 12 1 0 -2.413430 1.094899 0.530981 13 6 0 -1.568077 -1.255050 -1.436892 14 6 0 -1.587052 1.036545 -1.469220 15 8 0 -1.466270 2.114751 -2.031757 16 8 0 -1.429462 -2.333137 -1.993968 17 8 0 -1.682422 -0.109975 -2.285001 18 6 0 0.154308 -0.691898 1.948002 19 1 0 0.939418 -1.009257 2.682736 20 1 0 -0.833861 -1.083795 2.272750 21 6 0 0.121122 0.863317 1.922553 22 1 0 0.963404 1.236266 2.559203 23 1 0 -0.853450 1.230579 2.324868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102390 0.000000 3 C 1.396669 2.163429 0.000000 4 H 2.163173 2.481144 1.101743 0.000000 5 C 2.396138 3.389796 1.382922 2.163919 0.000000 6 H 3.381210 4.279321 2.151671 2.493470 1.099649 7 C 1.390141 2.166546 2.409389 3.401124 2.757174 8 H 2.152509 2.479013 3.401021 4.295933 3.855101 9 C 3.176770 3.999104 2.862064 3.546622 2.295026 10 H 4.232768 5.086888 3.814946 4.455934 2.976017 11 C 2.738807 3.435348 3.089701 3.924096 2.942049 12 H 3.651977 4.332125 4.103970 4.995143 3.794238 13 C 3.518593 4.034789 3.059800 3.297253 2.943866 14 C 2.923480 3.147365 3.451897 3.980805 3.798543 15 O 3.347898 3.213095 4.196334 4.653037 4.782951 16 O 4.320918 4.761611 3.560439 3.460760 3.429767 17 O 3.495053 3.675728 3.534350 3.735053 3.855742 18 C 2.901914 4.002599 2.507175 3.496425 1.488658 19 H 3.537435 4.587234 3.043277 3.908646 2.104123 20 H 3.767426 4.860673 3.337456 4.264329 2.123729 21 C 2.501222 3.484759 2.908614 4.007153 2.558635 22 H 2.973471 3.832510 3.442152 4.477028 3.224441 23 H 3.368761 4.285043 3.838741 4.936316 3.344205 6 7 8 9 10 6 H 0.000000 7 C 3.832408 0.000000 8 H 4.919952 1.104442 0.000000 9 C 2.604266 3.017056 3.782311 0.000000 10 H 2.994771 3.948128 4.673050 1.091239 0.000000 11 C 3.639648 2.167872 2.615116 1.418625 2.208880 12 H 4.461855 2.750093 2.916828 2.129380 2.477533 13 C 2.987301 3.837183 4.532231 1.494301 2.053108 14 C 4.431600 2.806265 2.953031 2.350827 3.181758 15 O 5.508100 3.215614 2.957929 3.556155 4.376234 16 O 3.099648 4.868321 5.635011 2.508470 2.782677 17 O 4.169825 3.798757 4.184075 2.378130 3.078052 18 C 2.226132 2.542520 3.546706 2.651303 3.105582 19 H 2.623031 3.295442 4.259038 3.726984 4.101413 20 H 2.482947 3.253737 4.156398 2.434459 2.486571 21 C 3.555309 1.492477 2.227035 3.097217 3.735231 22 H 4.206698 2.114626 2.621166 4.183506 4.810760 23 H 4.225919 2.130431 2.495680 3.196282 3.611252 11 12 13 14 15 11 C 0.000000 12 H 1.098507 0.000000 13 C 2.336027 3.179528 0.000000 14 C 1.499929 2.164973 2.291902 0.000000 15 O 2.506833 2.916304 3.423417 1.222115 0.000000 16 O 3.542176 4.369781 1.221401 3.413936 4.448201 17 O 2.367430 3.148943 1.429531 1.410356 2.249503 18 C 2.950124 3.434220 3.839433 4.206810 5.132449 19 H 4.056521 4.505454 4.829004 5.273244 6.145991 20 H 2.961559 3.205542 3.785478 4.366403 5.399946 21 C 2.618329 2.900700 4.315871 3.801577 4.440999 22 H 3.700163 3.941659 5.346384 4.772096 5.268013 23 H 2.549192 2.381172 4.565072 3.869228 4.487482 16 17 18 19 20 16 O 0.000000 17 O 2.256355 0.000000 18 C 4.554241 4.650862 0.000000 19 H 5.407015 5.688687 1.121138 0.000000 20 H 4.485585 4.737243 1.111540 1.821583 0.000000 21 C 5.287794 4.680126 1.555777 2.180371 2.196788 22 H 6.260815 5.681467 2.178537 2.249047 2.948712 23 H 5.628873 4.871876 2.203071 2.891248 2.315043 21 22 23 21 C 0.000000 22 H 1.119756 0.000000 23 H 1.116482 1.831913 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 -0.967890 0.712098 1.435802 2 1 0 -0.535071 1.309234 2.255167 3 6 0 -0.930764 -0.682202 1.508146 4 1 0 -0.463023 -1.167744 2.379527 5 6 0 -1.298938 -1.423075 0.399983 6 1 0 -1.021681 -2.485372 0.337677 7 6 0 -1.381291 1.329353 0.260818 8 1 0 -1.277055 2.425069 0.169532 9 6 0 0.354948 -0.762564 -1.047612 10 1 0 0.501730 -1.330691 -1.967661 11 6 0 0.222215 0.649729 -1.030131 12 1 0 0.141466 1.119958 -2.019616 13 6 0 1.558498 -1.088587 -0.224136 14 6 0 1.376177 1.195974 -0.242873 15 8 0 1.678662 2.311846 0.153231 16 8 0 2.053443 -2.120259 0.203068 17 8 0 2.220269 0.128664 0.127884 18 6 0 -2.256587 -0.893530 -0.609272 19 1 0 -3.264099 -1.307006 -0.342988 20 1 0 -1.958564 -1.267467 -1.612704 21 6 0 -2.366445 0.658112 -0.637177 22 1 0 -3.388804 0.937578 -0.275883 23 1 0 -2.213423 1.032584 -1.677795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213732 0.8577028 0.6574184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.1599413428 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=895364. SCF Done: E(RAM1) = -0.136163504793E-01 A.U. after 14 cycles Convg = 0.9020D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002179243 -0.001581764 -0.003274456 2 1 -0.000011945 0.000375127 0.000223208 3 6 -0.000100522 0.001991289 -0.004014110 4 1 0.000551666 -0.000441648 0.000576067 5 6 -0.025463357 0.002474960 -0.000575969 6 1 0.002475473 -0.002023412 0.003624659 7 6 -0.016528875 -0.006232964 0.004100430 8 1 -0.002519707 -0.001916611 0.001218466 9 6 0.000297835 0.005925501 -0.035443367 10 1 0.011564863 -0.006822645 0.030428879 11 6 -0.020373682 -0.003402908 -0.014799780 12 1 0.014794112 0.013659598 0.015299933 13 6 0.014209682 0.009545951 -0.011392093 14 6 0.012120432 -0.006367493 -0.002421456 15 8 -0.004765042 -0.004702349 -0.000161538 16 8 -0.004209330 0.006409434 -0.000225069 17 8 0.005897725 -0.005133661 0.008263971 18 6 0.008942196 0.017796194 -0.003268079 19 1 -0.000672289 -0.000629690 0.003994296 20 1 -0.003402082 -0.001479387 0.006306574 21 6 0.005528708 -0.019250031 -0.007338569 22 1 -0.000779703 0.001691726 0.003867900 23 1 0.000264600 0.000114784 0.005010103 ------------------------------------------------------------------- Cartesian Forces: Max 0.035443367 RMS 0.009755031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013492281 RMS 0.002690495 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 11 12 13 Eigenvalues --- -0.05501 -0.00291 0.00030 0.00131 0.00207 Eigenvalues --- 0.00288 0.00447 0.00522 0.00781 0.00802 Eigenvalues --- 0.00985 0.01153 0.01397 0.01538 0.01730 Eigenvalues --- 0.01824 0.01922 0.01993 0.02045 0.02074 Eigenvalues --- 0.02332 0.02432 0.02665 0.03038 0.03215 Eigenvalues --- 0.03582 0.04130 0.04271 0.04649 0.05052 Eigenvalues --- 0.05226 0.06017 0.07210 0.08391 0.08968 Eigenvalues --- 0.09399 0.11293 0.11448 0.11608 0.13433 Eigenvalues --- 0.15825 0.18504 0.18957 0.20066 0.21987 Eigenvalues --- 0.25101 0.26078 0.26525 0.28798 0.29545 Eigenvalues --- 0.30877 0.34083 0.35429 0.35599 0.35830 Eigenvalues --- 0.40928 0.41246 0.41340 0.51267 0.54827 Eigenvalues --- 0.60076 0.92818 0.939831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 D24 1 0.42985 0.42663 0.27920 0.20252 0.16722 R30 R17 D16 D118 D35 1 0.16314 0.12641 0.12629 0.12622 -0.12585 RFO step: Lambda0=3.737285919D-03 Lambda=-2.88241465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.233 Iteration 1 RMS(Cart)= 0.01293848 RMS(Int)= 0.00027629 Iteration 2 RMS(Cart)= 0.00020603 RMS(Int)= 0.00015465 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08322 0.00001 0.00000 -0.00035 -0.00035 2.08287 R2 2.63932 -0.00357 0.00000 0.00330 0.00331 2.64263 R3 2.62699 0.00205 0.00000 -0.00637 -0.00634 2.62064 R4 2.08199 0.00004 0.00000 0.00006 0.00006 2.08206 R5 2.61334 0.00172 0.00000 -0.00103 -0.00104 2.61230 R6 2.07804 0.00014 0.00000 0.00102 0.00107 2.07910 R7 4.33697 -0.00911 0.00000 -0.04482 -0.04493 4.29204 R8 2.81316 0.00049 0.00000 0.00492 0.00496 2.81812 R9 4.92135 -0.00244 0.00000 -0.01652 -0.01652 4.90483 R10 2.08709 0.00036 0.00000 -0.00122 -0.00118 2.08591 R11 4.09668 -0.00774 0.00000 0.06552 0.06543 4.16212 R12 2.82037 -0.00075 0.00000 -0.00422 -0.00418 2.81620 R13 4.94185 -0.00560 0.00000 0.04468 0.04468 4.98654 R14 2.06214 0.00175 0.00000 0.00070 0.00108 2.06323 R15 2.68081 -0.00584 0.00000 -0.01072 -0.01045 2.67037 R16 2.82382 -0.00130 0.00000 0.00509 0.00551 2.82933 R17 5.01024 -0.00110 0.00000 0.00404 0.00391 5.01414 R18 4.60046 0.00379 0.00000 0.03043 0.03048 4.63094 R19 3.87981 0.00683 0.00000 0.05362 0.05308 3.93289 R20 2.07588 0.00295 0.00000 -0.00147 -0.00147 2.07440 R21 2.83445 -0.00184 0.00000 -0.00274 -0.00252 2.83193 R22 4.94792 -0.00102 0.00000 0.03561 0.03563 4.98356 R23 4.81727 0.00251 0.00000 0.02766 0.02777 4.84505 R24 2.30811 -0.00603 0.00000 0.00000 0.00000 2.30812 R25 2.70142 -0.01136 0.00000 -0.02614 -0.02647 2.67495 R26 2.30946 -0.00455 0.00000 -0.00106 -0.00106 2.30840 R27 2.66519 -0.00595 0.00000 0.00342 0.00329 2.66847 R28 2.11864 0.00233 0.00000 0.00202 0.00202 2.12066 R29 2.10051 0.00318 0.00000 0.00666 0.00685 2.10736 R30 2.93999 -0.01349 0.00000 -0.02136 -0.02136 2.91863 R31 2.11603 0.00218 0.00000 0.00328 0.00328 2.11931 R32 2.10984 0.00216 0.00000 0.00006 -0.00007 2.10978 A1 2.08497 0.00104 0.00000 -0.00013 -0.00018 2.08479 A2 2.09956 0.00013 0.00000 0.00283 0.00279 2.10235 A3 2.08858 -0.00111 0.00000 -0.00334 -0.00328 2.08530 A4 2.08542 0.00112 0.00000 0.00024 0.00022 2.08564 A5 2.07858 -0.00095 0.00000 0.00058 0.00061 2.07918 A6 2.10680 0.00000 0.00000 -0.00005 -0.00007 2.10673 A7 2.08956 -0.00145 0.00000 -0.00185 -0.00198 2.08759 A8 1.73088 -0.00236 0.00000 -0.00444 -0.00450 1.72638 A9 2.12229 -0.00100 0.00000 -0.00150 -0.00160 2.12069 A10 2.05717 0.00191 0.00000 -0.00098 -0.00110 2.05607 A11 2.07409 -0.00106 0.00000 0.00575 0.00562 2.07970 A12 1.71546 -0.00152 0.00000 -0.01309 -0.01305 1.70241 A13 2.10035 -0.00040 0.00000 0.00528 0.00505 2.10541 A14 2.04740 0.00090 0.00000 -0.00052 -0.00062 2.04678 A15 2.07020 -0.00552 0.00000 -0.05340 -0.05327 2.01693 A16 1.78372 0.00186 0.00000 0.01570 0.01581 1.79953 A17 1.74166 -0.00053 0.00000 -0.01115 -0.01126 1.73040 A18 0.92965 0.00052 0.00000 0.00231 0.00224 0.93189 A19 1.74688 -0.00505 0.00000 -0.05081 -0.05061 1.69627 A20 2.21751 0.00207 0.00000 0.01753 0.01757 2.23508 A21 1.55908 0.00009 0.00000 -0.00815 -0.00826 1.55082 A22 0.87461 0.00097 0.00000 0.00199 0.00199 0.87659 A23 1.02854 0.00072 0.00000 0.00226 0.00225 1.03079 A24 2.14275 0.00070 0.00000 0.01210 0.01147 2.15422 A25 1.81594 0.00460 0.00000 0.03349 0.03300 1.84894 A26 1.81952 -0.00450 0.00000 -0.04781 -0.04773 1.77180 A27 1.39402 -0.00514 0.00000 -0.04653 -0.04629 1.34773 A28 1.86061 -0.00107 0.00000 0.00321 0.00326 1.86387 A29 1.52576 0.00003 0.00000 0.00764 0.00775 1.53351 A30 1.69151 -0.00013 0.00000 0.00038 0.00044 1.69195 A31 2.33430 -0.00036 0.00000 -0.01013 -0.01032 2.32398 A32 2.58315 0.00104 0.00000 -0.00468 -0.00487 2.57828 A33 1.96995 -0.00084 0.00000 -0.01730 -0.01740 1.95255 A34 1.92604 -0.00513 0.00000 -0.02569 -0.02534 1.90071 A35 1.71362 -0.00021 0.00000 -0.01269 -0.01279 1.70083 A36 0.92416 0.00015 0.00000 -0.00953 -0.00950 0.91466 A37 2.39667 -0.00030 0.00000 -0.02092 -0.02100 2.37567 A38 1.65135 -0.00550 0.00000 -0.02376 -0.02355 1.62780 A39 1.52384 0.00025 0.00000 -0.00336 -0.00342 1.52042 A40 0.87911 0.00079 0.00000 -0.00884 -0.00878 0.87034 A41 1.00844 0.00066 0.00000 -0.01166 -0.01160 0.99684 A42 2.00637 0.00427 0.00000 0.03131 0.03101 2.03738 A43 1.87239 -0.00105 0.00000 -0.00527 -0.00577 1.86662 A44 1.66849 -0.00156 0.00000 -0.01015 -0.01036 1.65813 A45 1.80882 -0.00140 0.00000 -0.00270 -0.00301 1.80581 A46 1.95350 0.00246 0.00000 0.02434 0.02387 1.97737 A47 1.63197 -0.00316 0.00000 -0.01711 -0.01675 1.61522 A48 1.19891 -0.00343 0.00000 -0.01378 -0.01339 1.18552 A49 2.31950 -0.00033 0.00000 -0.01923 -0.01937 2.30013 A50 2.52134 0.00138 0.00000 -0.01110 -0.01147 2.50986 A51 2.35099 0.00327 0.00000 -0.00157 -0.00158 2.34941 A52 1.89946 0.00119 0.00000 0.00146 0.00149 1.90095 A53 2.03254 -0.00444 0.00000 0.00012 0.00010 2.03265 A54 2.33652 0.00314 0.00000 0.00630 0.00609 2.34261 A55 1.89951 -0.00008 0.00000 0.00130 0.00172 1.90123 A56 2.04614 -0.00308 0.00000 -0.00766 -0.00787 2.03827 A57 1.87821 0.00092 0.00000 0.00115 0.00101 1.87922 A58 1.86073 0.00250 0.00000 0.00518 0.00508 1.86581 A59 1.89640 -0.00174 0.00000 -0.00182 -0.00176 1.89464 A60 1.99584 0.00155 0.00000 -0.00084 -0.00091 1.99493 A61 2.80130 0.00065 0.00000 -0.01106 -0.01104 2.79026 A62 1.58812 0.00014 0.00000 0.00420 0.00414 1.59226 A63 1.90846 -0.00147 0.00000 -0.00965 -0.00954 1.89893 A64 1.88454 -0.00084 0.00000 0.00547 0.00544 1.88998 A65 1.91586 -0.00004 0.00000 0.00121 0.00121 1.91707 A66 1.97268 0.00126 0.00000 0.00740 0.00746 1.98014 A67 1.87160 0.00163 0.00000 -0.00322 -0.00321 1.86839 A68 1.89598 -0.00085 0.00000 0.00136 0.00130 1.89728 A69 1.50042 0.00141 0.00000 -0.00121 -0.00119 1.49923 A70 2.83016 -0.00061 0.00000 0.00881 0.00878 2.83895 A71 1.88346 -0.00106 0.00000 -0.00218 -0.00229 1.88117 A72 1.91936 -0.00017 0.00000 0.00144 0.00141 1.92077 A73 1.92001 -0.00081 0.00000 -0.00527 -0.00518 1.91482 D1 -0.00764 0.00033 0.00000 0.00890 0.00892 0.00128 D2 -2.98199 -0.00078 0.00000 0.00373 0.00379 -2.97820 D3 2.98242 0.00077 0.00000 0.00430 0.00429 2.98672 D4 0.00807 -0.00034 0.00000 -0.00087 -0.00084 0.00723 D5 -0.01040 -0.00043 0.00000 0.01433 0.01440 0.00400 D6 1.86687 -0.00086 0.00000 -0.00191 -0.00185 1.86501 D7 -2.77313 0.00106 0.00000 -0.01671 -0.01675 -2.78988 D8 -2.99918 -0.00095 0.00000 0.01923 0.01935 -2.97983 D9 -1.12191 -0.00138 0.00000 0.00299 0.00309 -1.11882 D10 0.52128 0.00054 0.00000 -0.01181 -0.01181 0.50947 D11 2.85117 0.00290 0.00000 0.03060 0.03057 2.88174 D12 1.11679 0.00099 0.00000 0.01850 0.01845 1.13524 D13 -0.47434 -0.00040 0.00000 0.00261 0.00260 -0.47174 D14 -0.12107 0.00167 0.00000 0.02534 0.02534 -0.09573 D15 -1.85545 -0.00024 0.00000 0.01324 0.01322 -1.84223 D16 2.83660 -0.00163 0.00000 -0.00265 -0.00263 2.83397 D17 2.90440 0.00007 0.00000 0.00450 0.00448 2.90888 D18 -0.96179 -0.00211 0.00000 -0.01118 -0.01113 -0.97292 D19 0.94955 -0.00290 0.00000 -0.00695 -0.00697 0.94258 D20 -2.52496 -0.00067 0.00000 -0.00043 -0.00040 -2.52535 D21 -1.68956 -0.00010 0.00000 -0.00091 -0.00083 -1.69039 D22 2.53850 0.00118 0.00000 0.00857 0.00855 2.54705 D23 0.39167 0.00148 0.00000 0.00897 0.00894 0.40061 D24 1.27139 -0.00368 0.00000 -0.02848 -0.02840 1.24299 D25 -0.78373 -0.00240 0.00000 -0.01900 -0.01902 -0.80275 D26 -2.93056 -0.00210 0.00000 -0.01860 -0.01863 -2.94919 D27 0.96992 0.00167 0.00000 0.00052 0.00053 0.97045 D28 -3.04156 0.00239 0.00000 0.00675 0.00699 -3.03457 D29 -0.99755 0.00324 0.00000 0.01883 0.01893 -0.97862 D30 2.54292 0.00052 0.00000 0.00599 0.00591 2.54883 D31 -0.55130 -0.00061 0.00000 0.01985 0.01992 -0.53138 D32 1.52219 -0.00011 0.00000 0.01940 0.01935 1.54154 D33 -2.68653 -0.00062 0.00000 0.01209 0.01214 -2.67440 D34 2.96354 0.00126 0.00000 -0.01203 -0.01196 2.95158 D35 -1.24616 0.00176 0.00000 -0.01248 -0.01252 -1.25868 D36 0.82831 0.00125 0.00000 -0.01979 -0.01974 0.80857 D37 -0.00901 0.00026 0.00000 0.00610 0.00614 -0.00288 D38 0.02032 0.00012 0.00000 0.00521 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D57 2.22458 0.00472 0.00000 0.03587 0.03619 2.26076 D58 0.03979 -0.00071 0.00000 -0.01407 -0.01400 0.02579 D59 -2.37420 0.00110 0.00000 0.01670 0.01673 -2.35747 D60 -2.79199 0.00080 0.00000 0.02287 0.02298 -2.76902 D61 0.53028 -0.00014 0.00000 0.00436 0.00431 0.53459 D62 0.55962 -0.00028 0.00000 0.00347 0.00339 0.56301 D63 -1.69996 0.00410 0.00000 0.02868 0.02888 -1.67108 D64 2.39844 -0.00133 0.00000 -0.02127 -0.02130 2.37714 D65 -0.01555 0.00048 0.00000 0.00950 0.00942 -0.00613 D66 -0.43334 0.00018 0.00000 0.01567 0.01567 -0.41767 D67 0.93048 0.00075 0.00000 0.00841 0.00831 0.93879 D68 0.95982 0.00062 0.00000 0.00752 0.00740 0.96722 D69 -1.29975 0.00499 0.00000 0.03273 0.03288 -1.26687 D70 2.79864 -0.00043 0.00000 -0.01721 -0.01730 2.78134 D71 0.38465 0.00137 0.00000 0.01356 0.01343 0.39808 D72 -0.03314 0.00107 0.00000 0.01973 0.01968 -0.01347 D73 1.14189 -0.00089 0.00000 0.00205 0.00194 1.14382 D74 -1.97692 -0.00145 0.00000 0.00162 0.00157 -1.97535 D75 0.74515 -0.00136 0.00000 -0.00059 -0.00067 0.74448 D76 -2.37366 -0.00192 0.00000 -0.00102 -0.00104 -2.37470 D77 -1.00425 0.00367 0.00000 0.05275 0.05314 -0.95111 D78 2.16013 0.00311 0.00000 0.05232 0.05277 2.21290 D79 2.99151 0.00064 0.00000 0.01580 0.01573 3.00724 D80 -0.12730 0.00008 0.00000 0.01537 0.01536 -0.11193 D81 1.19849 0.00190 0.00000 0.00642 0.00635 1.20484 D82 -1.92031 0.00134 0.00000 0.00599 0.00598 -1.91433 D83 0.62488 0.00162 0.00000 0.01606 0.01609 0.64097 D84 -2.49392 0.00106 0.00000 0.01563 0.01572 -2.47821 D85 -0.34709 0.00277 0.00000 0.01596 0.01578 -0.33130 D86 2.56489 0.00181 0.00000 0.00232 0.00220 2.56709 D87 1.24698 0.00004 0.00000 -0.01116 -0.01092 1.23606 D88 -2.12422 -0.00091 0.00000 -0.02480 -0.02450 -2.14873 D89 -2.88593 0.00027 0.00000 -0.00188 -0.00204 -2.88797 D90 0.02605 -0.00068 0.00000 -0.01552 -0.01562 0.01042 D91 -0.95453 -0.00133 0.00000 0.00719 0.00702 -0.94751 D92 1.95745 -0.00228 0.00000 -0.00645 -0.00657 1.95089 D93 -0.98444 0.00005 0.00000 -0.01701 -0.01706 -1.00150 D94 2.10556 -0.00057 0.00000 -0.01893 -0.01893 2.08663 D95 -0.60050 0.00087 0.00000 -0.01665 -0.01674 -0.61724 D96 2.48950 0.00025 0.00000 -0.01857 -0.01861 2.47089 D97 -3.02866 0.00139 0.00000 0.00900 0.00894 -3.01972 D98 0.06134 0.00077 0.00000 0.00708 0.00708 0.06842 D99 1.03828 -0.00501 0.00000 -0.04409 -0.04431 0.99397 D100 -2.15491 -0.00563 0.00000 -0.04601 -0.04617 -2.20108 D101 -1.01504 -0.00255 0.00000 -0.02828 -0.02817 -1.04321 D102 2.07496 -0.00318 0.00000 -0.03020 -0.03003 2.04493 D103 -0.42194 -0.00273 0.00000 -0.05055 -0.05021 -0.47216 D104 2.66805 -0.00336 0.00000 -0.05247 -0.05208 2.61598 D105 -2.61576 -0.00152 0.00000 -0.00471 -0.00479 -2.62054 D106 -0.13844 -0.00222 0.00000 0.01224 0.01226 -0.12618 D107 0.02654 -0.00070 0.00000 -0.01600 -0.01599 0.01054 D108 2.50385 -0.00140 0.00000 0.00095 0.00105 2.50491 D109 2.04266 0.00300 0.00000 0.01215 0.01207 2.05472 D110 -1.76321 0.00230 0.00000 0.02910 0.02911 -1.73410 D111 -2.06611 0.00285 0.00000 0.01587 0.01573 -2.05038 D112 0.41121 0.00215 0.00000 0.03282 0.03278 0.44398 D113 0.16606 0.00052 0.00000 -0.01139 -0.01134 0.15472 D114 -2.95744 -0.00002 0.00000 -0.01171 -0.01161 -2.96905 D115 -0.14060 -0.00087 0.00000 0.00218 0.00215 -0.13845 D116 2.95916 -0.00119 0.00000 0.00104 0.00107 2.96024 D117 0.10459 -0.00070 0.00000 -0.01960 -0.01956 0.08503 D118 0.97973 -0.00327 0.00000 -0.00852 -0.00853 0.97120 D119 -1.96200 -0.00278 0.00000 -0.01860 -0.01852 -1.98052 D120 2.22670 -0.00105 0.00000 -0.01172 -0.01166 2.21503 D121 -0.88928 0.00297 0.00000 -0.00250 -0.00249 -0.89176 D122 -0.01413 0.00040 0.00000 0.00857 0.00854 -0.00560 D123 -2.95587 0.00090 0.00000 -0.00150 -0.00145 -2.95731 D124 1.23283 0.00262 0.00000 0.00538 0.00541 1.23824 D125 2.17237 0.00281 0.00000 -0.00982 -0.00993 2.16244 D126 3.04751 0.00024 0.00000 0.00125 0.00109 3.04861 D127 0.10578 0.00074 0.00000 -0.00882 -0.00889 0.09689 D128 -1.98871 0.00246 0.00000 -0.00194 -0.00204 -1.99075 D129 -2.03167 0.00051 0.00000 -0.01754 -0.01754 -2.04921 D130 -1.15653 -0.00206 0.00000 -0.00646 -0.00651 -1.16304 D131 2.18492 -0.00157 0.00000 -0.01654 -0.01649 2.16843 D132 0.09043 0.00016 0.00000 -0.00966 -0.00964 0.08079 Item Value Threshold Converged? Maximum Force 0.013492 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.074243 0.001800 NO RMS Displacement 0.012996 0.001200 NO Predicted change in Energy=-7.284652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101422 0.769231 -0.375885 2 1 0 1.525878 1.312966 -1.235562 3 6 0 1.185405 -0.626080 -0.335416 4 1 0 1.675666 -1.164280 -1.162395 5 6 0 0.486179 -1.314313 0.638424 6 1 0 0.341615 -2.400420 0.538707 7 6 0 0.327884 1.433895 0.563814 8 1 0 0.139198 2.514171 0.438076 9 6 0 -1.627165 -0.803447 -0.018360 10 1 0 -2.419668 -1.398629 0.439628 11 6 0 -1.625033 0.609560 -0.034163 12 1 0 -2.413966 1.111020 0.541275 13 6 0 -1.548101 -1.252081 -1.444591 14 6 0 -1.581589 1.030327 -1.471818 15 8 0 -1.456815 2.103386 -2.042055 16 8 0 -1.401608 -2.331291 -1.997467 17 8 0 -1.649910 -0.119902 -2.288101 18 6 0 0.150283 -0.685206 1.948128 19 1 0 0.936798 -1.012549 2.678597 20 1 0 -0.838424 -1.075053 2.285873 21 6 0 0.124285 0.858853 1.923508 22 1 0 0.967476 1.225900 2.565416 23 1 0 -0.847054 1.231855 2.328256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102205 0.000000 3 C 1.398421 2.164736 0.000000 4 H 2.164906 2.482849 1.101776 0.000000 5 C 2.397603 3.390485 1.382370 2.163409 0.000000 6 H 3.385331 4.282492 2.150431 2.490277 1.100214 7 C 1.386785 2.165079 2.405712 3.398062 2.753773 8 H 2.152492 2.483313 3.399120 4.295724 3.849393 9 C 3.169594 3.987789 2.835936 3.513931 2.271249 10 H 4.214588 5.072114 3.767503 4.403767 2.913859 11 C 2.752422 3.444761 3.084821 3.913315 2.934429 12 H 3.649103 4.326696 4.091646 4.980419 3.781867 13 C 3.499687 4.009053 3.015660 3.237286 2.912236 14 C 2.909946 3.129225 3.419261 3.939765 3.771753 15 O 3.331766 3.189303 4.164604 4.611277 4.758241 16 O 4.302084 4.736167 3.516077 3.395420 3.397927 17 O 3.466548 3.639584 3.479685 3.662976 3.814976 18 C 2.901911 4.002604 2.507897 3.497379 1.491284 19 H 3.540014 4.590825 3.048842 3.914354 2.111025 20 H 3.774829 4.867551 3.341947 4.268390 2.127417 21 C 2.500007 3.485743 2.904090 4.002830 2.550502 22 H 2.979554 3.842764 3.448499 4.484537 3.224535 23 H 3.364960 4.282311 3.831182 4.928511 3.334068 6 7 8 9 10 6 H 0.000000 7 C 3.834421 0.000000 8 H 4.919787 1.103816 0.000000 9 C 2.595524 3.027679 3.786154 0.000000 10 H 2.939063 3.948121 4.675233 1.091813 0.000000 11 C 3.640861 2.202496 2.638762 1.413097 2.211051 12 H 4.463569 2.760887 2.915154 2.144162 2.511713 13 C 2.970384 3.842847 4.536085 1.497217 2.081198 14 C 4.417120 2.820062 2.968264 2.340372 3.202472 15 O 5.493537 3.228610 2.977759 3.545988 4.398857 16 O 3.078276 4.871132 5.637770 2.510388 2.801024 17 O 4.142195 3.802548 4.191812 2.370544 3.109369 18 C 2.228236 2.537411 3.537852 2.653371 3.064180 19 H 2.619076 3.290619 4.253688 3.727091 4.053136 20 H 2.490317 3.258923 4.153628 2.450586 2.452276 21 C 3.547925 1.490266 2.224142 3.098656 3.710771 22 H 4.201125 2.111576 2.621310 4.186444 4.783292 23 H 4.220053 2.129450 2.487933 3.202754 3.599927 11 12 13 14 15 11 C 0.000000 12 H 1.097727 0.000000 13 C 2.336863 3.205874 0.000000 14 C 1.498593 2.179886 2.282816 0.000000 15 O 2.508274 2.928228 3.409465 1.221554 0.000000 16 O 3.543033 4.395405 1.221404 3.407224 4.435244 17 O 2.369170 3.178729 1.415523 1.412095 2.245179 18 C 2.959332 3.432351 3.836196 4.199817 5.126457 19 H 4.068573 4.506142 4.820040 5.267025 6.141904 20 H 2.973086 3.210120 3.801492 4.370944 5.405167 21 C 2.637184 2.901185 4.312425 3.803636 4.446844 22 H 3.722740 3.942651 5.343096 4.778623 5.279769 23 H 2.563889 2.379730 4.571190 3.875657 4.497887 16 17 18 19 20 16 O 0.000000 17 O 2.244185 0.000000 18 C 4.548152 4.637446 0.000000 19 H 5.391920 5.670623 1.122205 0.000000 20 H 4.499145 4.742579 1.115165 1.819217 0.000000 21 C 5.280096 4.673690 1.544474 2.175427 2.190458 22 H 6.251885 5.676136 2.168219 2.241518 2.938333 23 H 5.631644 4.876738 2.194151 2.888290 2.307313 21 22 23 21 C 0.000000 22 H 1.121491 0.000000 23 H 1.116446 1.829973 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 -0.951005 0.712378 1.436913 2 1 0 -0.506704 1.311056 2.248724 3 6 0 -0.887468 -0.683269 1.497879 4 1 0 -0.395372 -1.166938 2.356841 5 6 0 -1.267858 -1.423045 0.393804 6 1 0 -0.996785 -2.487612 0.333082 7 6 0 -1.401062 1.325026 0.277050 8 1 0 -1.305293 2.419955 0.175214 9 6 0 0.351551 -0.755521 -1.052052 10 1 0 0.445615 -1.351615 -1.961931 11 6 0 0.219872 0.651427 -1.053299 12 1 0 0.101446 1.135436 -2.031417 13 6 0 1.556919 -1.076400 -0.223930 14 6 0 1.365190 1.198119 -0.256333 15 8 0 1.670314 2.311306 0.143554 16 8 0 2.055059 -2.106825 0.202574 17 8 0 2.206121 0.131049 0.128644 18 6 0 -2.257549 -0.899950 -0.591493 19 1 0 -3.255726 -1.328888 -0.310426 20 1 0 -1.979287 -1.271623 -1.605407 21 6 0 -2.380261 0.639492 -0.612953 22 1 0 -3.404516 0.906653 -0.242456 23 1 0 -2.245304 1.019790 -1.653919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271281 0.8619330 0.6608113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.7464731924 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=895364. SCF Done: E(RAM1) = -0.204276133670E-01 A.U. after 15 cycles Convg = 0.3236D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823019 0.000376366 -0.002540017 2 1 0.000031939 0.000354841 0.000241042 3 6 0.000135002 -0.000229303 -0.002508379 4 1 0.000322442 -0.000349533 0.000424117 5 6 -0.020050268 0.002257023 0.001097922 6 1 0.001785541 -0.001443282 0.003456227 7 6 -0.012601236 -0.004672956 0.002465208 8 1 -0.002099113 -0.001600068 0.001159216 9 6 -0.004343755 0.003853523 -0.031825387 10 1 0.012695842 -0.005754733 0.027060592 11 6 -0.020978956 -0.004886917 -0.015855970 12 1 0.015003475 0.012067902 0.013614187 13 6 0.013220799 0.004336550 -0.005570821 14 6 0.011474899 -0.002729536 -0.001546289 15 8 -0.004708246 -0.003668971 -0.000056692 16 8 -0.003831267 0.003766080 0.000044920 17 8 0.004742619 0.000763254 0.003565952 18 6 0.006657837 0.010419011 -0.004137914 19 1 -0.000614120 -0.000616822 0.002948189 20 1 -0.001874130 -0.000959689 0.005306755 21 6 0.005487778 -0.013817040 -0.005656521 22 1 -0.001034860 0.002063600 0.003479439 23 1 -0.000245241 0.000470698 0.004834224 ------------------------------------------------------------------- Cartesian Forces: Max 0.031825387 RMS 0.008385637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008456895 RMS 0.002105323 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.05770 -0.00105 0.00127 0.00169 0.00202 Eigenvalues --- 0.00265 0.00483 0.00521 0.00783 0.00799 Eigenvalues --- 0.01015 0.01220 0.01393 0.01517 0.01732 Eigenvalues --- 0.01834 0.01917 0.02003 0.02040 0.02056 Eigenvalues --- 0.02323 0.02450 0.02663 0.03032 0.03209 Eigenvalues --- 0.03572 0.04143 0.04281 0.04638 0.05054 Eigenvalues --- 0.05237 0.05965 0.07260 0.08368 0.09264 Eigenvalues --- 0.09397 0.11290 0.11449 0.11608 0.13446 Eigenvalues --- 0.15801 0.18514 0.18969 0.20086 0.22281 Eigenvalues --- 0.25087 0.26065 0.26518 0.28782 0.29519 Eigenvalues --- 0.30870 0.34133 0.35440 0.35569 0.35828 Eigenvalues --- 0.40927 0.41249 0.41339 0.51339 0.54814 Eigenvalues --- 0.60071 0.92822 0.939941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42635 0.42043 0.27533 0.20054 0.17083 D24 R22 R17 D35 D16 1 0.16274 0.12741 0.12691 -0.12399 0.12357 RFO step: Lambda0=1.541159666D-03 Lambda=-2.28450492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.01156906 RMS(Int)= 0.00033648 Iteration 2 RMS(Cart)= 0.00022834 RMS(Int)= 0.00014913 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08287 0.00000 0.00000 -0.00037 -0.00037 2.08249 R2 2.64263 -0.00098 0.00000 0.00567 0.00564 2.64827 R3 2.62064 0.00105 0.00000 -0.00305 -0.00309 2.61755 R4 2.08206 0.00000 0.00000 -0.00046 -0.00046 2.08160 R5 2.61230 0.00108 0.00000 -0.00517 -0.00515 2.60715 R6 2.07910 -0.00008 0.00000 -0.00024 -0.00024 2.07887 R7 4.29204 -0.00711 0.00000 0.04259 0.04243 4.33446 R8 2.81812 -0.00094 0.00000 -0.00372 -0.00369 2.81443 R9 4.90483 -0.00192 0.00000 0.04413 0.04413 4.94896 R10 2.08591 0.00033 0.00000 -0.00105 -0.00107 2.08484 R11 4.16212 -0.00606 0.00000 -0.03750 -0.03767 4.12445 R12 2.81620 -0.00034 0.00000 0.00523 0.00535 2.82154 R13 4.98654 -0.00458 0.00000 -0.04746 -0.04739 4.93915 R14 2.06323 0.00131 0.00000 0.00101 0.00129 2.06451 R15 2.67037 -0.00278 0.00000 -0.02102 -0.02109 2.64928 R16 2.82933 -0.00171 0.00000 -0.00445 -0.00414 2.82519 R17 5.01414 -0.00106 0.00000 0.01897 0.01892 5.03306 R18 4.63094 0.00318 0.00000 0.01410 0.01423 4.64517 R19 3.93289 0.00548 0.00000 0.04138 0.04100 3.97390 R20 2.07440 0.00187 0.00000 -0.00150 -0.00150 2.07290 R21 2.83193 -0.00099 0.00000 -0.00102 -0.00094 2.83099 R22 4.98356 -0.00028 0.00000 0.00668 0.00657 4.99013 R23 4.84505 0.00263 0.00000 0.04066 0.04079 4.88584 R24 2.30812 -0.00381 0.00000 -0.00138 -0.00138 2.30673 R25 2.67495 -0.00334 0.00000 0.00023 0.00011 2.67506 R26 2.30840 -0.00368 0.00000 -0.00104 -0.00104 2.30736 R27 2.66847 -0.00462 0.00000 -0.00061 -0.00065 2.66782 R28 2.12066 0.00167 0.00000 0.00173 0.00173 2.12239 R29 2.10736 0.00216 0.00000 0.00180 0.00180 2.10916 R30 2.91863 -0.00846 0.00000 -0.00853 -0.00833 2.91030 R31 2.11931 0.00189 0.00000 0.00176 0.00176 2.12107 R32 2.10978 0.00223 0.00000 0.00155 0.00166 2.11144 A1 2.08479 0.00094 0.00000 0.00038 0.00036 2.08515 A2 2.10235 0.00007 0.00000 0.00153 0.00150 2.10385 A3 2.08530 -0.00095 0.00000 -0.00198 -0.00192 2.08338 A4 2.08564 0.00081 0.00000 -0.00091 -0.00097 2.08467 A5 2.07918 -0.00062 0.00000 -0.00114 -0.00102 2.07816 A6 2.10673 -0.00008 0.00000 0.00171 0.00165 2.10838 A7 2.08759 -0.00113 0.00000 0.00253 0.00256 2.09015 A8 1.72638 -0.00212 0.00000 -0.01401 -0.01401 1.71237 A9 2.12069 -0.00064 0.00000 0.00486 0.00469 2.12538 A10 2.05607 0.00128 0.00000 -0.00389 -0.00391 2.05216 A11 2.07970 -0.00069 0.00000 0.00041 0.00036 2.08006 A12 1.70241 -0.00123 0.00000 0.00135 0.00123 1.70364 A13 2.10541 -0.00047 0.00000 -0.00256 -0.00268 2.10273 A14 2.04678 0.00075 0.00000 -0.00083 -0.00071 2.04607 A15 2.01693 -0.00511 0.00000 -0.04587 -0.04580 1.97113 A16 1.79953 0.00170 0.00000 -0.00025 -0.00030 1.79923 A17 1.73040 -0.00054 0.00000 0.00322 0.00320 1.73360 A18 0.93189 0.00009 0.00000 -0.00569 -0.00568 0.92622 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-1.79403 D57 2.26076 0.00460 0.00000 0.04412 0.04445 2.30521 D58 0.02579 -0.00054 0.00000 0.00069 0.00072 0.02651 D59 -2.35747 0.00112 0.00000 -0.00292 -0.00291 -2.36038 D60 -2.76902 0.00084 0.00000 -0.00262 -0.00256 -2.77157 D61 0.53459 -0.00025 0.00000 -0.00246 -0.00249 0.53210 D62 0.56301 -0.00047 0.00000 -0.00421 -0.00422 0.55879 D63 -1.67108 0.00378 0.00000 0.04560 0.04592 -1.62516 D64 2.37714 -0.00137 0.00000 0.00217 0.00219 2.37933 D65 -0.00613 0.00030 0.00000 -0.00144 -0.00144 -0.00756 D66 -0.41767 0.00002 0.00000 -0.00114 -0.00109 -0.41876 D67 0.93879 0.00042 0.00000 -0.00451 -0.00456 0.93424 D68 0.96722 0.00020 0.00000 -0.00627 -0.00629 0.96092 D69 -1.26687 0.00445 0.00000 0.04355 0.04385 -1.22302 D70 2.78134 -0.00070 0.00000 0.00012 0.00012 2.78146 D71 0.39808 0.00097 0.00000 -0.00350 -0.00351 0.39457 D72 -0.01347 0.00069 0.00000 -0.00320 -0.00316 -0.01662 D73 1.14382 -0.00074 0.00000 0.00501 0.00499 1.14882 D74 -1.97535 -0.00119 0.00000 0.00084 0.00085 -1.97450 D75 0.74448 -0.00106 0.00000 0.00919 0.00913 0.75361 D76 -2.37470 -0.00152 0.00000 0.00502 0.00499 -2.36971 D77 -0.95111 0.00362 0.00000 0.04306 0.04321 -0.90791 D78 2.21290 0.00316 0.00000 0.03889 0.03906 2.25196 D79 3.00724 0.00065 0.00000 0.00683 0.00677 3.01401 D80 -0.11193 0.00020 0.00000 0.00266 0.00263 -0.10931 D81 1.20484 0.00135 0.00000 0.00051 0.00050 1.20535 D82 -1.91433 0.00089 0.00000 -0.00366 -0.00364 -1.91797 D83 0.64097 0.00164 0.00000 -0.00090 -0.00086 0.64011 D84 -2.47821 0.00119 0.00000 -0.00507 -0.00500 -2.48321 D85 -0.33130 0.00232 0.00000 -0.02929 -0.02945 -0.36076 D86 2.56709 0.00162 0.00000 0.00148 0.00145 2.56854 D87 1.23606 -0.00007 0.00000 -0.03450 -0.03439 1.20168 D88 -2.14873 -0.00077 0.00000 -0.00374 -0.00349 -2.15221 D89 -2.88797 0.00023 0.00000 -0.02826 -0.02840 -2.91637 D90 0.01042 -0.00048 0.00000 0.00250 0.00250 0.01292 D91 -0.94751 -0.00088 0.00000 -0.02148 -0.02166 -0.96917 D92 1.95089 -0.00158 0.00000 0.00928 0.00924 1.96013 D93 -1.00150 -0.00020 0.00000 -0.00108 -0.00104 -1.00254 D94 2.08663 -0.00055 0.00000 0.00237 0.00243 2.08906 D95 -0.61724 0.00037 0.00000 0.00252 0.00256 -0.61468 D96 2.47089 0.00002 0.00000 0.00596 0.00603 2.47692 D97 -3.01972 0.00106 0.00000 -0.00718 -0.00722 -3.02693 D98 0.06842 0.00072 0.00000 -0.00374 -0.00375 0.06467 D99 0.99397 -0.00507 0.00000 -0.05955 -0.05960 0.93436 D100 -2.20108 -0.00541 0.00000 -0.05610 -0.05613 -2.25722 D101 -1.04321 -0.00176 0.00000 0.00047 0.00048 -1.04273 D102 2.04493 -0.00210 0.00000 0.00391 0.00395 2.04887 D103 -0.47216 -0.00211 0.00000 -0.00086 -0.00088 -0.47303 D104 2.61598 -0.00245 0.00000 0.00258 0.00259 2.61857 D105 -2.62054 -0.00117 0.00000 -0.00713 -0.00713 -2.62767 D106 -0.12618 -0.00152 0.00000 -0.03358 -0.03345 -0.15964 D107 0.01054 -0.00049 0.00000 0.00255 0.00256 0.01310 D108 2.50491 -0.00083 0.00000 -0.02389 -0.02377 2.48114 D109 2.05472 0.00267 0.00000 0.02683 0.02684 2.08156 D110 -1.73410 0.00233 0.00000 0.00038 0.00051 -1.73359 D111 -2.05038 0.00146 0.00000 -0.00673 -0.00670 -2.05708 D112 0.44398 0.00112 0.00000 -0.03318 -0.03303 0.41096 D113 0.15472 0.00037 0.00000 -0.00500 -0.00499 0.14973 D114 -2.96905 -0.00005 0.00000 -0.00846 -0.00840 -2.97745 D115 -0.13845 -0.00062 0.00000 0.00550 0.00548 -0.13297 D116 2.96024 -0.00075 0.00000 0.00832 0.00831 2.96855 D117 0.08503 -0.00043 0.00000 0.02166 0.02164 0.10667 D118 0.97120 -0.00257 0.00000 0.00614 0.00611 0.97731 D119 -1.98052 -0.00210 0.00000 0.02312 0.02333 -1.95719 D120 2.21503 -0.00074 0.00000 0.02560 0.02563 2.24067 D121 -0.89176 0.00240 0.00000 0.01423 0.01425 -0.87751 D122 -0.00560 0.00026 0.00000 -0.00129 -0.00128 -0.00687 D123 -2.95731 0.00073 0.00000 0.01569 0.01594 -2.94138 D124 1.23824 0.00209 0.00000 0.01817 0.01824 1.25648 D125 2.16244 0.00229 0.00000 0.02760 0.02737 2.18981 D126 3.04861 0.00015 0.00000 0.01208 0.01184 3.06045 D127 0.09689 0.00061 0.00000 0.02906 0.02906 0.12595 D128 -1.99075 0.00197 0.00000 0.03154 0.03136 -1.95938 D129 -2.04921 0.00030 0.00000 0.01837 0.01833 -2.03088 D130 -1.16304 -0.00184 0.00000 0.00285 0.00280 -1.16024 D131 2.16843 -0.00137 0.00000 0.01983 0.02001 2.18844 D132 0.08079 -0.00001 0.00000 0.02230 0.02232 0.10311 Item Value Threshold Converged? Maximum Force 0.008457 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.078225 0.001800 NO RMS Displacement 0.011611 0.001200 NO Predicted change in Energy=-5.740438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087316 0.767278 -0.379522 2 1 0 1.502954 1.311008 -1.243247 3 6 0 1.188166 -0.629641 -0.330721 4 1 0 1.682270 -1.166014 -1.156278 5 6 0 0.498940 -1.317745 0.646466 6 1 0 0.353973 -2.403981 0.550184 7 6 0 0.308242 1.425283 0.557871 8 1 0 0.110709 2.503352 0.431743 9 6 0 -1.629565 -0.795457 -0.030098 10 1 0 -2.394063 -1.396766 0.467411 11 6 0 -1.622919 0.606384 -0.045123 12 1 0 -2.372571 1.138088 0.553689 13 6 0 -1.549568 -1.248073 -1.452716 14 6 0 -1.576586 1.035534 -1.479689 15 8 0 -1.454428 2.110202 -2.046274 16 8 0 -1.411982 -2.325856 -2.009036 17 8 0 -1.642902 -0.114638 -2.295620 18 6 0 0.148538 -0.688179 1.949912 19 1 0 0.924536 -1.012325 2.694327 20 1 0 -0.842509 -1.080417 2.281110 21 6 0 0.120094 0.851396 1.923371 22 1 0 0.970507 1.224675 2.553681 23 1 0 -0.846396 1.223806 2.342445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102007 0.000000 3 C 1.401405 2.167468 0.000000 4 H 2.166781 2.485027 1.101535 0.000000 5 C 2.397115 3.389602 1.379643 2.161754 0.000000 6 H 3.385119 4.282254 2.149454 2.491776 1.100089 7 C 1.385147 2.164353 2.405531 3.397217 2.751076 8 H 2.150782 2.483067 3.399693 4.296029 3.846767 9 C 3.153678 3.965048 2.838570 3.517648 2.293700 10 H 4.185735 5.044317 3.749381 4.393871 2.899616 11 C 2.735523 3.420976 3.084076 3.911564 2.946668 12 H 3.602665 4.275345 4.072578 4.967354 3.779589 13 C 3.488058 3.988818 3.022668 3.246443 2.933906 14 C 2.894599 3.100864 3.425900 3.946081 3.790286 15 O 3.322946 3.166966 4.175304 4.622181 4.776747 16 O 4.297591 4.723353 3.529115 3.412745 3.423390 17 O 3.450116 3.610591 3.484394 3.668823 3.832861 18 C 2.902744 4.003431 2.507098 3.497010 1.489331 19 H 3.555563 4.608355 3.060533 3.927459 2.113799 20 H 3.770565 4.862222 3.338937 4.265850 2.127879 21 C 2.499182 3.485831 2.900893 3.999322 2.545424 22 H 2.970948 3.835051 3.435934 4.470548 3.213059 23 H 3.369979 4.287684 3.836734 4.934213 3.338526 6 7 8 9 10 6 H 0.000000 7 C 3.829545 0.000000 8 H 4.914787 1.103250 0.000000 9 C 2.618874 3.005410 3.758191 0.000000 10 H 2.927975 3.908272 4.635308 1.092494 0.000000 11 C 3.650314 2.182563 2.613687 1.401938 2.206799 12 H 4.469934 2.696155 2.836458 2.152083 2.536413 13 C 2.995196 3.826324 4.514521 1.495026 2.102895 14 C 4.435957 2.802879 2.941942 2.335947 3.221110 15 O 5.512690 3.218336 2.957158 3.540973 4.415919 16 O 3.110355 4.859962 5.621142 2.511107 2.821432 17 O 4.162595 3.784274 4.167437 2.365646 3.137265 18 C 2.223831 2.535745 3.534423 2.663382 3.027330 19 H 2.619084 3.299423 4.259295 3.740716 4.014978 20 H 2.485860 3.251509 4.143934 2.458117 2.407675 21 C 3.540879 1.493096 2.225759 3.096688 3.673559 22 H 4.190616 2.112367 2.622383 4.185359 4.748138 23 H 4.220655 2.135061 2.490798 3.212436 3.574693 11 12 13 14 15 11 C 0.000000 12 H 1.096934 0.000000 13 C 2.329315 3.224401 0.000000 14 C 1.498097 2.186032 2.283927 0.000000 15 O 2.508876 2.923662 3.411653 1.221004 0.000000 16 O 3.535460 4.414658 1.220671 3.406795 4.436417 17 O 2.363262 3.196921 1.415582 1.411750 2.246688 18 C 2.965489 3.411844 3.843817 4.208254 5.135167 19 H 4.076069 4.480794 4.834742 5.279370 6.154912 20 H 2.977532 3.201068 3.803879 4.377182 5.411168 21 C 2.640662 2.858600 4.312019 3.807026 4.452167 22 H 3.723162 3.896618 5.340083 4.774048 5.274851 23 H 2.585476 2.352914 4.583437 3.895810 4.518435 16 17 18 19 20 16 O 0.000000 17 O 2.241637 0.000000 18 C 4.559658 4.643571 0.000000 19 H 5.413529 5.683058 1.123119 0.000000 20 H 4.503417 4.745504 1.116117 1.815994 0.000000 21 C 5.282614 4.673463 1.540067 2.171395 2.187804 22 H 6.253073 5.669161 2.167760 2.241889 2.945298 23 H 5.644057 4.892597 2.190813 2.874074 2.305043 21 22 23 21 C 0.000000 22 H 1.122422 0.000000 23 H 1.117325 1.829141 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 -0.931360 0.717426 1.430760 2 1 0 -0.470013 1.310947 2.236558 3 6 0 -0.897315 -0.681899 1.499068 4 1 0 -0.410269 -1.170397 2.357866 5 6 0 -1.297296 -1.416515 0.401903 6 1 0 -1.039779 -2.484019 0.336218 7 6 0 -1.374121 1.330331 0.270181 8 1 0 -1.262610 2.422641 0.162540 9 6 0 0.346948 -0.749065 -1.051379 10 1 0 0.384074 -1.355027 -1.959661 11 6 0 0.227319 0.647750 -1.046272 12 1 0 0.066874 1.161113 -2.002295 13 6 0 1.548950 -1.087687 -0.229413 14 6 0 1.376104 1.189579 -0.251912 15 8 0 1.691966 2.300392 0.144545 16 8 0 2.045828 -2.121680 0.187732 17 8 0 2.206404 0.113444 0.129630 18 6 0 -2.272497 -0.880274 -0.587811 19 1 0 -3.280400 -1.297201 -0.320045 20 1 0 -1.994759 -1.254708 -1.601901 21 6 0 -2.376579 0.656149 -0.607253 22 1 0 -3.391296 0.939718 -0.220252 23 1 0 -2.256321 1.034910 -1.651520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297066 0.8614403 0.6599626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 467.8631025562 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=895364. SCF Done: E(RAM1) = -0.258974038309E-01 A.U. after 14 cycles Convg = 0.5542D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183763 0.000190702 -0.001985762 2 1 -0.000033449 0.000234042 0.000101338 3 6 -0.000059727 -0.000297527 -0.002159618 4 1 0.000282722 -0.000309372 0.000289873 5 6 -0.017147223 0.001610951 0.000166217 6 1 0.001896972 -0.001537765 0.003212570 7 6 -0.008558400 -0.003835881 0.004738148 8 1 -0.002072811 -0.001156454 0.001259128 9 6 -0.007630568 -0.003889158 -0.027569471 10 1 0.013547988 -0.005125836 0.023819987 11 6 -0.022276011 0.003506947 -0.013309741 12 1 0.014069552 0.010273161 0.012360701 13 6 0.011802712 0.004388949 -0.005231844 14 6 0.010772357 -0.004115763 -0.002273826 15 8 -0.004498918 -0.003126811 -0.000326726 16 8 -0.003410944 0.002438808 0.000036278 17 8 0.004596856 0.001735170 0.001899681 18 6 0.005894013 0.008842112 -0.002511919 19 1 -0.000538435 -0.000793601 0.002222452 20 1 -0.001787169 -0.000930028 0.004787953 21 6 0.005073157 -0.010349621 -0.006776478 22 1 -0.001282097 0.001791458 0.003088995 23 1 0.000175661 0.000455519 0.004162065 ------------------------------------------------------------------- Cartesian Forces: Max 0.027569471 RMS 0.007571846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005815612 RMS 0.001813488 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.05805 -0.00024 0.00070 0.00140 0.00250 Eigenvalues --- 0.00424 0.00476 0.00595 0.00773 0.00808 Eigenvalues --- 0.00973 0.01118 0.01390 0.01528 0.01737 Eigenvalues --- 0.01824 0.01922 0.02001 0.02042 0.02065 Eigenvalues --- 0.02328 0.02426 0.02675 0.03042 0.03243 Eigenvalues --- 0.03582 0.04117 0.04274 0.04637 0.05044 Eigenvalues --- 0.05225 0.05930 0.07282 0.08362 0.09207 Eigenvalues --- 0.09389 0.11287 0.11448 0.11606 0.13430 Eigenvalues --- 0.15906 0.18540 0.18967 0.20096 0.22344 Eigenvalues --- 0.25086 0.26058 0.26516 0.28769 0.29516 Eigenvalues --- 0.30938 0.34184 0.35446 0.35542 0.35827 Eigenvalues --- 0.40981 0.41248 0.41339 0.51341 0.54808 Eigenvalues --- 0.60056 0.92824 0.939961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43037 0.41619 0.27514 0.19923 0.17161 D24 R22 R17 D35 D16 1 0.16036 0.12979 0.12786 -0.12380 0.12338 RFO step: Lambda0=7.285499571D-04 Lambda=-2.13010037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.01351554 RMS(Int)= 0.00029782 Iteration 2 RMS(Cart)= 0.00020906 RMS(Int)= 0.00015400 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08249 0.00002 0.00000 -0.00033 -0.00033 2.08216 R2 2.64827 -0.00050 0.00000 0.00141 0.00143 2.64970 R3 2.61755 0.00147 0.00000 -0.00196 -0.00196 2.61559 R4 2.08160 0.00006 0.00000 -0.00012 -0.00012 2.08148 R5 2.60715 0.00091 0.00000 0.00211 0.00212 2.60927 R6 2.07887 0.00021 0.00000 0.00161 0.00169 2.08055 R7 4.33446 -0.00582 0.00000 -0.06065 -0.06088 4.27359 R8 2.81443 -0.00026 0.00000 0.00043 0.00064 2.81507 R9 4.94896 -0.00158 0.00000 -0.02598 -0.02595 4.92300 R10 2.08484 0.00050 0.00000 -0.00030 -0.00030 2.08454 R11 4.12445 -0.00420 0.00000 0.04216 0.04209 4.16654 R12 2.82154 -0.00141 0.00000 -0.00768 -0.00776 2.81379 R13 4.93915 -0.00348 0.00000 0.02807 0.02807 4.96722 R14 2.06451 0.00063 0.00000 -0.00128 -0.00087 2.06364 R15 2.64928 0.00229 0.00000 0.01492 0.01504 2.66432 R16 2.82519 -0.00093 0.00000 0.00047 0.00092 2.82611 R17 5.03306 -0.00049 0.00000 0.00174 0.00151 5.03458 R18 4.64517 0.00281 0.00000 0.03845 0.03862 4.68379 R19 3.97390 0.00484 0.00000 0.05081 0.05028 4.02417 R20 2.07290 0.00211 0.00000 -0.00234 -0.00234 2.07056 R21 2.83099 0.00019 0.00000 -0.00316 -0.00303 2.82796 R22 4.99013 -0.00002 0.00000 0.03398 0.03398 5.02411 R23 4.88584 0.00226 0.00000 0.03551 0.03561 4.92145 R24 2.30673 -0.00255 0.00000 -0.00051 -0.00051 2.30622 R25 2.67506 -0.00127 0.00000 0.01353 0.01333 2.68839 R26 2.30736 -0.00305 0.00000 -0.00003 -0.00003 2.30733 R27 2.66782 -0.00337 0.00000 -0.00144 -0.00155 2.66627 R28 2.12239 0.00133 0.00000 0.00091 0.00091 2.12330 R29 2.10916 0.00218 0.00000 0.00647 0.00672 2.11588 R30 2.91030 -0.00512 0.00000 -0.00478 -0.00473 2.90558 R31 2.12107 0.00136 0.00000 0.00206 0.00206 2.12313 R32 2.11144 0.00204 0.00000 0.00088 0.00078 2.11221 A1 2.08515 0.00053 0.00000 0.00037 0.00033 2.08548 A2 2.10385 -0.00003 0.00000 0.00123 0.00121 2.10506 A3 2.08338 -0.00044 0.00000 -0.00175 -0.00169 2.08169 A4 2.08467 0.00063 0.00000 0.00127 0.00123 2.08590 A5 2.07816 -0.00034 0.00000 0.00003 0.00009 2.07825 A6 2.10838 -0.00017 0.00000 -0.00053 -0.00057 2.10781 A7 2.09015 -0.00079 0.00000 -0.00091 -0.00117 2.08898 A8 1.71237 -0.00144 0.00000 -0.00253 -0.00267 1.70970 A9 2.12538 -0.00091 0.00000 -0.00433 -0.00450 2.12088 A10 2.05216 0.00129 0.00000 -0.00120 -0.00145 2.05071 A11 2.08006 -0.00046 0.00000 0.00422 0.00419 2.08425 A12 1.70364 -0.00105 0.00000 -0.01257 -0.01257 1.69108 A13 2.10273 -0.00045 0.00000 0.00367 0.00355 2.10628 A14 2.04607 0.00065 0.00000 -0.00190 -0.00193 2.04414 A15 1.97113 -0.00462 0.00000 -0.05376 -0.05362 1.91751 A16 1.79923 0.00114 0.00000 0.01392 0.01398 1.81321 A17 1.73360 -0.00025 0.00000 -0.00954 -0.00946 1.72415 A18 0.92622 0.00017 0.00000 0.00225 0.00211 0.92833 A19 1.66197 -0.00420 0.00000 -0.05168 -0.05139 1.61058 A20 2.23058 0.00128 0.00000 0.01644 0.01643 2.24701 A21 1.55516 0.00026 0.00000 -0.00468 -0.00459 1.55058 A22 0.86894 0.00052 0.00000 0.00220 0.00219 0.87114 A23 1.02155 0.00036 0.00000 0.00308 0.00302 1.02457 A24 2.16344 0.00078 0.00000 0.01162 0.01096 2.17441 A25 1.87984 0.00371 0.00000 0.03672 0.03629 1.91613 A26 1.72218 -0.00376 0.00000 -0.04794 -0.04784 1.67433 A27 1.29956 -0.00410 0.00000 -0.04607 -0.04577 1.25379 A28 1.86740 -0.00101 0.00000 -0.00341 -0.00346 1.86394 A29 1.53532 -0.00001 0.00000 0.00667 0.00675 1.54207 A30 1.69560 -0.00015 0.00000 -0.00101 -0.00090 1.69470 A31 2.32387 -0.00034 0.00000 -0.00957 -0.00962 2.31425 A32 2.57264 0.00082 0.00000 0.00027 0.00010 2.57274 A33 1.95671 -0.00129 0.00000 -0.01767 -0.01767 1.93904 A34 1.84627 -0.00390 0.00000 -0.02760 -0.02731 1.81896 A35 1.70088 0.00013 0.00000 -0.00598 -0.00605 1.69483 A36 0.91414 -0.00011 0.00000 -0.00860 -0.00858 0.90556 A37 2.38463 -0.00086 0.00000 -0.01981 -0.01981 2.36481 A38 1.57269 -0.00412 0.00000 -0.02340 -0.02327 1.54942 A39 1.51706 0.00039 0.00000 -0.00156 -0.00160 1.51546 A40 0.87478 0.00031 0.00000 -0.00797 -0.00794 0.86685 A41 0.99915 0.00024 0.00000 -0.00932 -0.00931 0.98984 A42 2.06644 0.00335 0.00000 0.02244 0.02188 2.08831 A43 1.87219 -0.00068 0.00000 0.00109 0.00087 1.87307 A44 1.65883 -0.00147 0.00000 -0.01107 -0.01117 1.64766 A45 1.80320 -0.00118 0.00000 -0.00624 -0.00643 1.79677 A46 1.98781 0.00167 0.00000 0.02087 0.02030 2.00811 A47 1.56997 -0.00242 0.00000 -0.02356 -0.02320 1.54678 A48 1.14328 -0.00259 0.00000 -0.02022 -0.01984 1.12344 A49 2.30077 -0.00029 0.00000 -0.01273 -0.01277 2.28800 A50 2.50916 0.00088 0.00000 -0.00918 -0.00931 2.49986 A51 2.35607 0.00115 0.00000 -0.00249 -0.00250 2.35356 A52 1.89724 0.00049 0.00000 0.00144 0.00147 1.89871 A53 2.02976 -0.00163 0.00000 0.00106 0.00105 2.03080 A54 2.34560 0.00213 0.00000 0.00123 0.00110 2.34671 A55 1.89506 0.00034 0.00000 0.00402 0.00427 1.89933 A56 2.04157 -0.00249 0.00000 -0.00520 -0.00533 2.03624 A57 1.88083 0.00078 0.00000 -0.00136 -0.00145 1.87937 A58 1.87080 0.00131 0.00000 0.00336 0.00317 1.87397 A59 1.89659 -0.00108 0.00000 0.00000 0.00003 1.89662 A60 1.99527 0.00105 0.00000 0.00047 0.00042 1.99569 A61 2.80051 0.00006 0.00000 -0.01400 -0.01406 2.78645 A62 1.58592 0.00037 0.00000 0.00568 0.00561 1.59153 A63 1.89167 -0.00103 0.00000 -0.00821 -0.00789 1.88378 A64 1.88884 -0.00050 0.00000 0.00573 0.00561 1.89445 A65 1.91775 0.00017 0.00000 -0.00179 -0.00179 1.91596 A66 1.97977 0.00080 0.00000 0.00261 0.00264 1.98242 A67 1.86531 0.00096 0.00000 0.00111 0.00109 1.86640 A68 1.90065 -0.00044 0.00000 0.00341 0.00338 1.90403 A69 1.50303 0.00113 0.00000 -0.00112 -0.00110 1.50192 A70 2.82270 -0.00042 0.00000 0.00583 0.00577 2.82847 A71 1.88472 -0.00086 0.00000 -0.00175 -0.00175 1.88296 A72 1.92060 0.00007 0.00000 -0.00037 -0.00037 1.92023 A73 1.91124 -0.00054 0.00000 -0.00538 -0.00538 1.90586 D1 0.00066 0.00030 0.00000 0.00625 0.00627 0.00693 D2 -2.97663 -0.00055 0.00000 0.00107 0.00111 -2.97552 D3 2.98574 0.00068 0.00000 0.00527 0.00529 2.99102 D4 0.00845 -0.00017 0.00000 0.00009 0.00013 0.00857 D5 -0.00358 -0.00004 0.00000 0.01412 0.01414 0.01056 D6 1.84967 -0.00078 0.00000 0.00060 0.00065 1.85032 D7 -2.78756 0.00064 0.00000 -0.00452 -0.00453 -2.79209 D8 -2.98694 -0.00047 0.00000 0.01519 0.01522 -2.97172 D9 -1.13369 -0.00122 0.00000 0.00167 0.00173 -1.13196 D10 0.51226 0.00021 0.00000 -0.00344 -0.00345 0.50882 D11 2.86805 0.00227 0.00000 0.03389 0.03388 2.90193 D12 1.12565 0.00100 0.00000 0.01728 0.01723 1.14288 D13 -0.46638 -0.00015 0.00000 -0.00589 -0.00587 -0.47225 D14 -0.10694 0.00133 0.00000 0.02847 0.02848 -0.07847 D15 -1.84935 0.00006 0.00000 0.01186 0.01183 -1.83751 D16 2.84181 -0.00109 0.00000 -0.01132 -0.01127 2.83054 D17 2.93142 0.00034 0.00000 0.00586 0.00592 2.93734 D18 -0.97561 -0.00122 0.00000 -0.00848 -0.00844 -0.98406 D19 0.94453 -0.00208 0.00000 -0.01141 -0.01148 0.93304 D20 -2.53152 -0.00021 0.00000 0.00277 0.00273 -2.52880 D21 -1.70991 -0.00004 0.00000 0.00684 0.00705 -1.70287 D22 2.53237 0.00102 0.00000 0.01469 0.01462 2.54699 D23 0.38334 0.00089 0.00000 0.01669 0.01662 0.39996 D24 1.24285 -0.00263 0.00000 -0.03208 -0.03183 1.21103 D25 -0.79804 -0.00156 0.00000 -0.02423 -0.02426 -0.82230 D26 -2.94708 -0.00169 0.00000 -0.02222 -0.02225 -2.96933 D27 0.97548 0.00088 0.00000 0.00180 0.00175 0.97723 D28 -3.03155 0.00128 0.00000 -0.00316 -0.00285 -3.03440 D29 -0.98111 0.00198 0.00000 0.00893 0.00891 -0.97221 D30 2.54700 0.00027 0.00000 0.00364 0.00356 2.55056 D31 -0.54714 -0.00007 0.00000 0.01320 0.01319 -0.53395 D32 1.52792 -0.00003 0.00000 0.01330 0.01330 1.54122 D33 -2.69216 -0.00038 0.00000 0.00936 0.00933 -2.68283 D34 2.94533 0.00082 0.00000 -0.00627 -0.00625 2.93908 D35 -1.26280 0.00085 0.00000 -0.00617 -0.00614 -1.26894 D36 0.80031 0.00051 0.00000 -0.01011 -0.01011 0.79020 D37 -0.00233 0.00013 0.00000 0.00343 0.00353 0.00120 D38 0.02435 0.00007 0.00000 0.00215 0.00225 0.02660 D39 -2.15959 0.00401 0.00000 0.03979 0.04010 -2.11949 D40 1.84489 -0.00063 0.00000 -0.01073 -0.01069 1.83421 D41 -0.54200 0.00082 0.00000 0.00939 0.00943 -0.53257 D42 -0.95319 0.00065 0.00000 0.01479 0.01484 -0.93835 D43 -0.03179 0.00041 0.00000 0.00843 0.00847 -0.02332 D44 -0.00511 0.00034 0.00000 0.00715 0.00719 0.00209 D45 -2.18905 0.00429 0.00000 0.04478 0.04505 -2.14400 D46 1.81544 -0.00036 0.00000 -0.00574 -0.00574 1.80970 D47 -0.57146 0.00110 0.00000 0.01438 0.01438 -0.55708 D48 -0.98265 0.00092 0.00000 0.01979 0.01979 -0.96287 D49 2.26158 -0.00482 0.00000 -0.05135 -0.05150 2.21008 D50 2.28827 -0.00488 0.00000 -0.05263 -0.05278 2.23548 D51 0.10432 -0.00094 0.00000 -0.01499 -0.01493 0.08939 D52 -2.17438 -0.00558 0.00000 -0.06551 -0.06572 -2.24009 D53 1.72191 -0.00413 0.00000 -0.04539 -0.04560 1.67631 D54 1.31072 -0.00430 0.00000 -0.03999 -0.04019 1.27053 D55 -1.82071 0.00031 0.00000 0.00973 0.00978 -1.81094 D56 -1.79403 0.00024 0.00000 0.00845 0.00850 -1.78553 D57 2.30521 0.00419 0.00000 0.04609 0.04635 2.35156 D58 0.02651 -0.00046 0.00000 -0.00443 -0.00444 0.02208 D59 -2.36038 0.00100 0.00000 0.01569 0.01568 -2.34470 D60 -2.77157 0.00082 0.00000 0.02109 0.02109 -2.75049 D61 0.53210 -0.00032 0.00000 0.00121 0.00121 0.53331 D62 0.55879 -0.00038 0.00000 -0.00007 -0.00007 0.55872 D63 -1.62516 0.00356 0.00000 0.03757 0.03778 -1.58737 D64 2.37933 -0.00108 0.00000 -0.01295 -0.01300 2.36633 D65 -0.00756 0.00037 0.00000 0.00717 0.00711 -0.00045 D66 -0.41876 0.00019 0.00000 0.01257 0.01252 -0.40624 D67 0.93424 0.00026 0.00000 0.00532 0.00522 0.93946 D68 0.96092 0.00020 0.00000 0.00405 0.00394 0.96486 D69 -1.22302 0.00414 0.00000 0.04168 0.04180 -1.18123 D70 2.78146 -0.00050 0.00000 -0.00884 -0.00899 2.77247 D71 0.39457 0.00095 0.00000 0.01128 0.01112 0.40569 D72 -0.01662 0.00078 0.00000 0.01668 0.01653 -0.00009 D73 1.14882 -0.00056 0.00000 0.00093 0.00077 1.14959 D74 -1.97450 -0.00081 0.00000 -0.00047 -0.00061 -1.97512 D75 0.75361 -0.00093 0.00000 -0.00350 -0.00358 0.75003 D76 -2.36971 -0.00118 0.00000 -0.00490 -0.00496 -2.37467 D77 -0.90791 0.00335 0.00000 0.05175 0.05213 -0.85578 D78 2.25196 0.00310 0.00000 0.05035 0.05075 2.30271 D79 3.01401 0.00030 0.00000 0.01152 0.01146 3.02547 D80 -0.10931 0.00005 0.00000 0.01012 0.01007 -0.09923 D81 1.20535 0.00156 0.00000 0.01041 0.01029 1.21564 D82 -1.91797 0.00131 0.00000 0.00901 0.00891 -1.90906 D83 0.64011 0.00165 0.00000 0.02250 0.02256 0.66268 D84 -2.48321 0.00140 0.00000 0.02110 0.02118 -2.46202 D85 -0.36076 0.00205 0.00000 0.03557 0.03526 -0.32549 D86 2.56854 0.00110 0.00000 0.00515 0.00505 2.57359 D87 1.20168 -0.00022 0.00000 0.00834 0.00843 1.21011 D88 -2.15221 -0.00118 0.00000 -0.02207 -0.02179 -2.17400 D89 -2.91637 0.00034 0.00000 0.01830 0.01807 -2.89830 D90 0.01292 -0.00061 0.00000 -0.01212 -0.01214 0.00078 D91 -0.96917 -0.00122 0.00000 0.01694 0.01668 -0.95249 D92 1.96013 -0.00217 0.00000 -0.01347 -0.01354 1.94658 D93 -1.00254 -0.00042 0.00000 -0.02439 -0.02442 -1.02696 D94 2.08906 -0.00080 0.00000 -0.02343 -0.02345 2.06561 D95 -0.61468 0.00018 0.00000 -0.02479 -0.02482 -0.63950 D96 2.47692 -0.00020 0.00000 -0.02382 -0.02385 2.45307 D97 -3.02693 0.00114 0.00000 -0.00304 -0.00303 -3.02996 D98 0.06467 0.00076 0.00000 -0.00207 -0.00206 0.06261 D99 0.93436 -0.00426 0.00000 -0.05244 -0.05261 0.88175 D100 -2.25722 -0.00465 0.00000 -0.05147 -0.05164 -2.30886 D101 -1.04273 -0.00208 0.00000 -0.02806 -0.02806 -1.07079 D102 2.04887 -0.00247 0.00000 -0.02709 -0.02709 2.02178 D103 -0.47303 -0.00222 0.00000 -0.04321 -0.04303 -0.51607 D104 2.61857 -0.00260 0.00000 -0.04225 -0.04206 2.57650 D105 -2.62767 -0.00092 0.00000 -0.00349 -0.00355 -2.63122 D106 -0.15964 -0.00130 0.00000 0.00415 0.00410 -0.15554 D107 0.01310 -0.00063 0.00000 -0.01238 -0.01232 0.00078 D108 2.48114 -0.00101 0.00000 -0.00474 -0.00467 2.47647 D109 2.08156 0.00243 0.00000 0.00729 0.00725 2.08882 D110 -1.73359 0.00205 0.00000 0.01493 0.01490 -1.71869 D111 -2.05708 0.00212 0.00000 0.00533 0.00531 -2.05177 D112 0.41096 0.00173 0.00000 0.01297 0.01296 0.42391 D113 0.14973 0.00058 0.00000 -0.01134 -0.01131 0.13842 D114 -2.97745 0.00036 0.00000 -0.01240 -0.01236 -2.98981 D115 -0.13297 -0.00079 0.00000 0.00858 0.00852 -0.12444 D116 2.96855 -0.00097 0.00000 0.00951 0.00945 2.97800 D117 0.10667 -0.00054 0.00000 -0.01975 -0.01972 0.08695 D118 0.97731 -0.00195 0.00000 -0.01571 -0.01573 0.96158 D119 -1.95719 -0.00164 0.00000 -0.02155 -0.02150 -1.97869 D120 2.24067 -0.00051 0.00000 -0.01376 -0.01373 2.22693 D121 -0.87751 0.00173 0.00000 0.00241 0.00247 -0.87504 D122 -0.00687 0.00032 0.00000 0.00645 0.00646 -0.00041 D123 -2.94138 0.00063 0.00000 0.00061 0.00069 -2.94069 D124 1.25648 0.00177 0.00000 0.00840 0.00846 1.26494 D125 2.18981 0.00143 0.00000 -0.01117 -0.01145 2.17836 D126 3.06045 0.00002 0.00000 -0.00713 -0.00746 3.05299 D127 0.12595 0.00033 0.00000 -0.01296 -0.01323 0.11271 D128 -1.95938 0.00147 0.00000 -0.00518 -0.00546 -1.96484 D129 -2.03088 0.00000 0.00000 -0.01871 -0.01869 -2.04957 D130 -1.16024 -0.00141 0.00000 -0.01467 -0.01471 -1.17495 D131 2.18844 -0.00111 0.00000 -0.02051 -0.02048 2.16796 D132 0.10311 0.00003 0.00000 -0.01272 -0.01271 0.09041 Item Value Threshold Converged? Maximum Force 0.005816 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.079157 0.001800 NO RMS Displacement 0.013545 0.001200 NO Predicted change in Energy=-6.207443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076726 0.765626 -0.382521 2 1 0 1.492041 1.307293 -1.247471 3 6 0 1.159601 -0.633424 -0.339610 4 1 0 1.644651 -1.173914 -1.167765 5 6 0 0.468029 -1.316798 0.640817 6 1 0 0.336372 -2.406607 0.556316 7 6 0 0.313367 1.427695 0.563372 8 1 0 0.113435 2.505532 0.440450 9 6 0 -1.627058 -0.800048 -0.035864 10 1 0 -2.352175 -1.419867 0.495704 11 6 0 -1.639219 0.609694 -0.052737 12 1 0 -2.364901 1.152924 0.562755 13 6 0 -1.524604 -1.248396 -1.458903 14 6 0 -1.576032 1.038634 -1.485046 15 8 0 -1.462176 2.114352 -2.051334 16 8 0 -1.375664 -2.325302 -2.013399 17 8 0 -1.610685 -0.108519 -2.305758 18 6 0 0.144829 -0.684447 1.950320 19 1 0 0.926235 -1.017715 2.685720 20 1 0 -0.845654 -1.071680 2.300554 21 6 0 0.122495 0.852724 1.923546 22 1 0 0.973978 1.221276 2.557130 23 1 0 -0.840836 1.228882 2.347612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101830 0.000000 3 C 1.402159 2.168204 0.000000 4 H 2.168170 2.487173 1.101473 0.000000 5 C 2.398797 3.391178 1.380764 2.162366 0.000000 6 H 3.390074 4.287455 2.150481 2.490699 1.100980 7 C 1.384112 2.164006 2.404101 3.396693 2.749939 8 H 2.152320 2.487049 3.399412 4.297592 3.843968 9 C 3.143557 3.954448 2.808112 3.482104 2.261485 10 H 4.159930 5.025342 3.694430 4.336155 2.825815 11 C 2.740334 3.423277 3.075879 3.899788 2.938177 12 H 3.590033 4.263420 4.053074 4.948270 3.759137 13 C 3.461474 3.959344 2.972535 3.183471 2.895530 14 C 2.885692 3.088963 3.404627 3.920310 3.774326 15 O 3.324157 3.166218 4.165811 4.609311 4.769293 16 O 4.269405 4.691069 3.477297 3.341122 3.385432 17 O 3.418354 3.570911 3.437404 3.609336 3.803064 18 C 2.900567 4.000984 2.505223 3.494495 1.489672 19 H 3.552050 4.603889 3.058556 3.922993 2.116845 20 H 3.777583 4.869581 3.344187 4.270985 2.130862 21 C 2.497216 3.483911 2.899327 3.997552 2.543936 22 H 2.976528 3.840674 3.444629 4.479015 3.220258 23 H 3.368275 4.286384 3.832896 4.930411 3.332681 6 7 8 9 10 6 H 0.000000 7 C 3.834378 0.000000 8 H 4.918560 1.103093 0.000000 9 C 2.605142 3.014494 3.766039 0.000000 10 H 2.864544 3.901065 4.635843 1.092033 0.000000 11 C 3.656772 2.204838 2.628541 1.409896 2.219958 12 H 4.468465 2.692326 2.826067 2.171832 2.573696 13 C 2.977548 3.824814 4.514719 1.495511 2.129499 14 C 4.437807 2.813754 2.951884 2.341684 3.251153 15 O 5.520297 3.234306 2.973980 3.547257 4.446370 16 O 3.088869 4.855673 5.619230 2.510029 2.840596 17 O 4.154962 3.780719 4.165034 2.372952 3.180822 18 C 2.223909 2.532425 3.529399 2.664183 2.981908 19 H 2.609852 3.295451 4.256190 3.738141 3.963063 20 H 2.494311 3.256994 4.144428 2.478553 2.376620 21 C 3.540946 1.488992 2.220682 3.103526 3.650670 22 H 4.191818 2.110470 2.621103 4.192225 4.721060 23 H 4.220349 2.134297 2.485505 3.227330 3.567854 11 12 13 14 15 11 C 0.000000 12 H 1.095693 0.000000 13 C 2.333011 3.249544 0.000000 14 C 1.496492 2.197468 2.287758 0.000000 15 O 2.507932 2.927920 3.415106 1.220989 0.000000 16 O 3.539471 4.439956 1.220399 3.411066 4.440659 17 O 2.364898 3.223111 1.422636 1.410932 2.242307 18 C 2.978232 3.405879 3.837688 4.210950 5.140911 19 H 4.090130 4.477748 4.820553 5.280644 6.160684 20 H 2.999124 3.205763 3.824359 4.395184 5.428612 21 C 2.658645 2.851141 4.309130 3.812879 4.461227 22 H 3.743559 3.889770 5.335796 4.782791 5.288701 23 H 2.604321 2.348246 4.592821 3.907169 4.529993 16 17 18 19 20 16 O 0.000000 17 O 2.248297 0.000000 18 C 4.551414 4.639797 0.000000 19 H 5.393537 5.672518 1.123600 0.000000 20 H 4.523568 4.767711 1.119674 1.814072 0.000000 21 C 5.276728 4.670643 1.537566 2.173810 2.186956 22 H 6.244098 5.665378 2.165061 2.243189 2.938459 23 H 5.651255 4.902566 2.188654 2.878203 2.301048 21 22 23 21 C 0.000000 22 H 1.123514 0.000000 23 H 1.117736 1.826884 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 -0.906526 0.709721 1.434810 2 1 0 -0.432811 1.295313 2.238990 3 6 0 -0.861337 -0.690902 1.482401 4 1 0 -0.358646 -1.189219 2.326336 5 6 0 -1.278028 -1.413458 0.382041 6 1 0 -1.041025 -2.486379 0.312554 7 6 0 -1.376496 1.333240 0.291955 8 1 0 -1.264474 2.425462 0.185575 9 6 0 0.334705 -0.749474 -1.057588 10 1 0 0.311905 -1.373161 -1.953707 11 6 0 0.229855 0.656518 -1.058227 12 1 0 0.032343 1.184931 -1.997542 13 6 0 1.533439 -1.093057 -0.232033 14 6 0 1.378670 1.189279 -0.260807 15 8 0 1.706285 2.298287 0.131089 16 8 0 2.024522 -2.130659 0.182206 17 8 0 2.197560 0.110463 0.134546 18 6 0 -2.282404 -0.867675 -0.573193 19 1 0 -3.282698 -1.291882 -0.286948 20 1 0 -2.034386 -1.233549 -1.601927 21 6 0 -2.384911 0.666465 -0.577301 22 1 0 -3.397194 0.945724 -0.177825 23 1 0 -2.281754 1.054089 -1.620584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304647 0.8664760 0.6613975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.1261865551 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=895364. SCF Done: E(RAM1) = -0.316389008229E-01 A.U. after 15 cycles Convg = 0.2434D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032978 -0.000475181 -0.002077209 2 1 -0.000007196 0.000233811 0.000078071 3 6 0.000674642 0.000310988 -0.001843035 4 1 0.000147106 -0.000230275 0.000157076 5 6 -0.014159442 0.001151163 0.001023020 6 1 0.001174571 -0.000813287 0.002810551 7 6 -0.008440788 -0.002711262 0.002074042 8 1 -0.001610712 -0.000950015 0.001007447 9 6 -0.007320130 0.005824967 -0.026866857 10 1 0.013080521 -0.003573556 0.020127372 11 6 -0.019773218 -0.005676083 -0.012348106 12 1 0.013278665 0.008510735 0.010653637 13 6 0.009000570 0.008657723 -0.006272493 14 6 0.009576251 -0.005392945 -0.001099755 15 8 -0.004158655 -0.001893725 -0.000260869 16 8 -0.003204274 0.003222389 -0.000246033 17 8 0.004626412 -0.004036709 0.006589459 18 6 0.003121727 0.006324621 -0.001543350 19 1 -0.000384387 -0.000353380 0.001613395 20 1 -0.000183439 -0.000234301 0.003761463 21 6 0.004866718 -0.010203265 -0.003819289 22 1 -0.001374524 0.001827951 0.002720686 23 1 0.000036599 0.000479635 0.003760776 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866857 RMS 0.006941681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008809774 RMS 0.001713524 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 14 15 16 Eigenvalues --- -0.05817 0.00016 0.00066 0.00140 0.00269 Eigenvalues --- 0.00331 0.00473 0.00584 0.00786 0.00800 Eigenvalues --- 0.01022 0.01294 0.01415 0.01520 0.01726 Eigenvalues --- 0.01824 0.01926 0.01987 0.02036 0.02060 Eigenvalues --- 0.02308 0.02451 0.02665 0.03047 0.03241 Eigenvalues --- 0.03560 0.04124 0.04273 0.04630 0.05048 Eigenvalues --- 0.05218 0.05882 0.07262 0.08405 0.09183 Eigenvalues --- 0.09385 0.11290 0.11449 0.11607 0.13450 Eigenvalues --- 0.15886 0.18572 0.18947 0.20127 0.22565 Eigenvalues --- 0.25078 0.26049 0.26513 0.28753 0.29488 Eigenvalues --- 0.31021 0.34390 0.35447 0.35563 0.35826 Eigenvalues --- 0.41074 0.41248 0.41338 0.51376 0.54799 Eigenvalues --- 0.60048 0.92831 0.940061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42768 0.41890 0.27380 0.20043 0.16912 D24 R22 R17 D35 D16 1 0.16063 0.13051 0.12910 -0.12317 0.12285 RFO step: Lambda0=3.754456495D-04 Lambda=-1.87622147D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.01092206 RMS(Int)= 0.00031300 Iteration 2 RMS(Cart)= 0.00024250 RMS(Int)= 0.00016195 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00005 0.00000 -0.00036 -0.00036 2.08179 R2 2.64970 -0.00137 0.00000 0.00146 0.00138 2.65108 R3 2.61559 0.00132 0.00000 -0.00079 -0.00084 2.61476 R4 2.08148 0.00006 0.00000 -0.00027 -0.00027 2.08122 R5 2.60927 0.00104 0.00000 0.00008 0.00004 2.60931 R6 2.08055 -0.00038 0.00000 -0.00049 -0.00048 2.08007 R7 4.27359 -0.00466 0.00000 -0.01442 -0.01440 4.25919 R8 2.81507 -0.00032 0.00000 -0.00110 -0.00101 2.81406 R9 4.92300 -0.00105 0.00000 0.00357 0.00362 4.92662 R10 2.08454 0.00005 0.00000 -0.00055 -0.00057 2.08398 R11 4.16654 -0.00367 0.00000 -0.00621 -0.00627 4.16027 R12 2.81379 -0.00002 0.00000 0.00336 0.00343 2.81722 R13 4.96722 -0.00266 0.00000 -0.01394 -0.01390 4.95333 R14 2.06364 0.00053 0.00000 0.00052 0.00087 2.06451 R15 2.66432 -0.00525 0.00000 -0.02121 -0.02117 2.64314 R16 2.82611 -0.00162 0.00000 -0.00084 -0.00044 2.82566 R17 5.03458 -0.00065 0.00000 0.01090 0.01086 5.04544 R18 4.68379 0.00254 0.00000 0.03718 0.03712 4.72091 R19 4.02417 0.00348 0.00000 0.04479 0.04434 4.06851 R20 2.07056 0.00141 0.00000 -0.00141 -0.00141 2.06915 R21 2.82796 -0.00161 0.00000 -0.00164 -0.00156 2.82640 R22 5.02411 0.00006 0.00000 0.01919 0.01911 5.04322 R23 4.92145 0.00223 0.00000 0.03588 0.03590 4.95735 R24 2.30622 -0.00312 0.00000 0.00064 0.00064 2.30686 R25 2.68839 -0.00881 0.00000 -0.03015 -0.03030 2.65810 R26 2.30733 -0.00194 0.00000 -0.00050 -0.00050 2.30684 R27 2.66627 -0.00447 0.00000 -0.00398 -0.00404 2.66223 R28 2.12330 0.00089 0.00000 0.00128 0.00128 2.12457 R29 2.11588 0.00048 0.00000 -0.00071 -0.00064 2.11524 R30 2.90558 -0.00593 0.00000 -0.01408 -0.01391 2.89166 R31 2.12313 0.00109 0.00000 0.00153 0.00153 2.12467 R32 2.11221 0.00154 0.00000 0.00364 0.00369 2.11591 A1 2.08548 0.00061 0.00000 0.00177 0.00174 2.08722 A2 2.10506 0.00011 0.00000 0.00106 0.00104 2.10609 A3 2.08169 -0.00070 0.00000 -0.00289 -0.00284 2.07885 A4 2.08590 0.00056 0.00000 0.00112 0.00109 2.08699 A5 2.07825 -0.00058 0.00000 -0.00217 -0.00212 2.07613 A6 2.10781 0.00006 0.00000 0.00071 0.00069 2.10850 A7 2.08898 -0.00091 0.00000 -0.00012 -0.00015 2.08882 A8 1.70970 -0.00149 0.00000 -0.00881 -0.00881 1.70089 A9 2.12088 -0.00019 0.00000 0.00068 0.00064 2.12152 A10 2.05071 0.00072 0.00000 -0.00285 -0.00284 2.04788 A11 2.08425 -0.00040 0.00000 0.00198 0.00197 2.08622 A12 1.69108 -0.00093 0.00000 -0.00356 -0.00361 1.68747 A13 2.10628 -0.00017 0.00000 -0.00100 -0.00105 2.10524 A14 2.04414 0.00033 0.00000 -0.00146 -0.00140 2.04275 A15 1.91751 -0.00416 0.00000 -0.06067 -0.06054 1.85697 A16 1.81321 0.00148 0.00000 0.01072 0.01072 1.82393 A17 1.72415 -0.00030 0.00000 0.00182 0.00177 1.72592 A18 0.92833 -0.00009 0.00000 -0.00373 -0.00375 0.92458 A19 1.61058 -0.00361 0.00000 -0.05286 -0.05270 1.55788 A20 2.24701 0.00142 0.00000 0.01008 0.01004 2.25705 A21 1.55058 0.00017 0.00000 0.00310 0.00304 1.55362 A22 0.87114 0.00022 0.00000 -0.00247 -0.00245 0.86869 A23 1.02457 0.00002 0.00000 -0.00500 -0.00497 1.01959 A24 2.17441 0.00022 0.00000 0.00918 0.00821 2.18262 A25 1.91613 0.00330 0.00000 0.03309 0.03269 1.94882 A26 1.67433 -0.00364 0.00000 -0.05899 -0.05886 1.61547 A27 1.25379 -0.00364 0.00000 -0.05580 -0.05562 1.19818 A28 1.86394 -0.00079 0.00000 0.00278 0.00270 1.86664 A29 1.54207 0.00056 0.00000 0.00644 0.00644 1.54851 A30 1.69470 0.00022 0.00000 0.00293 0.00295 1.69764 A31 2.31425 -0.00039 0.00000 0.00028 0.00022 2.31447 A32 2.57274 0.00031 0.00000 -0.00185 -0.00187 2.57087 A33 1.93904 -0.00037 0.00000 -0.00682 -0.00679 1.93225 A34 1.81896 -0.00349 0.00000 -0.04973 -0.04932 1.76964 A35 1.69483 -0.00035 0.00000 -0.00074 -0.00071 1.69412 A36 0.90556 0.00008 0.00000 -0.00319 -0.00320 0.90236 A37 2.36481 -0.00014 0.00000 -0.00529 -0.00527 2.35955 A38 1.54942 -0.00365 0.00000 -0.04825 -0.04796 1.50146 A39 1.51546 0.00005 0.00000 0.00114 0.00120 1.51666 A40 0.86685 0.00033 0.00000 -0.00040 -0.00039 0.86646 A41 0.98984 0.00024 0.00000 -0.00233 -0.00234 0.98750 A42 2.08831 0.00255 0.00000 0.03214 0.03147 2.11978 A43 1.87307 -0.00070 0.00000 -0.00321 -0.00332 1.86975 A44 1.64766 -0.00070 0.00000 -0.00526 -0.00525 1.64241 A45 1.79677 -0.00058 0.00000 -0.00349 -0.00346 1.79330 A46 2.00811 0.00158 0.00000 0.01846 0.01752 2.02562 A47 1.54678 -0.00237 0.00000 -0.04155 -0.04100 1.50578 A48 1.12344 -0.00245 0.00000 -0.03848 -0.03777 1.08567 A49 2.28800 -0.00044 0.00000 -0.00278 -0.00277 2.28523 A50 2.49986 0.00048 0.00000 -0.00006 -0.00007 2.49979 A51 2.35356 0.00143 0.00000 0.00067 0.00065 2.35422 A52 1.89871 0.00121 0.00000 0.00150 0.00153 1.90024 A53 2.03080 -0.00264 0.00000 -0.00214 -0.00215 2.02865 A54 2.34671 0.00146 0.00000 0.00393 0.00385 2.35056 A55 1.89933 -0.00003 0.00000 -0.00192 -0.00177 1.89756 A56 2.03624 -0.00143 0.00000 -0.00184 -0.00192 2.03432 A57 1.87937 0.00030 0.00000 0.00270 0.00261 1.88198 A58 1.87397 0.00122 0.00000 0.00407 0.00407 1.87805 A59 1.89662 -0.00057 0.00000 0.00072 0.00072 1.89733 A60 1.99569 0.00067 0.00000 -0.00035 -0.00041 1.99528 A61 2.78645 0.00039 0.00000 -0.00090 -0.00091 2.78554 A62 1.59153 -0.00027 0.00000 -0.00326 -0.00327 1.58827 A63 1.88378 -0.00092 0.00000 -0.00920 -0.00920 1.87457 A64 1.89445 -0.00017 0.00000 0.00325 0.00325 1.89770 A65 1.91596 -0.00030 0.00000 0.00091 0.00097 1.91693 A66 1.98242 0.00047 0.00000 0.00137 0.00137 1.98379 A67 1.86640 0.00091 0.00000 0.00256 0.00254 1.86894 A68 1.90403 -0.00040 0.00000 0.00054 0.00053 1.90456 A69 1.50192 0.00041 0.00000 0.00208 0.00205 1.50397 A70 2.82847 -0.00032 0.00000 -0.00532 -0.00532 2.82315 A71 1.88296 -0.00021 0.00000 0.00244 0.00247 1.88544 A72 1.92023 -0.00017 0.00000 -0.00022 -0.00021 1.92001 A73 1.90586 -0.00061 0.00000 -0.00703 -0.00705 1.89881 D1 0.00693 0.00008 0.00000 0.00018 0.00018 0.00711 D2 -2.97552 -0.00019 0.00000 0.00251 0.00254 -2.97298 D3 2.99102 0.00022 0.00000 -0.00017 -0.00020 2.99082 D4 0.00857 -0.00006 0.00000 0.00217 0.00215 0.01073 D5 0.01056 -0.00018 0.00000 0.00066 0.00066 0.01122 D6 1.85032 -0.00042 0.00000 -0.00645 -0.00641 1.84391 D7 -2.79209 0.00056 0.00000 0.00254 0.00252 -2.78957 D8 -2.97172 -0.00037 0.00000 0.00095 0.00099 -2.97073 D9 -1.13196 -0.00060 0.00000 -0.00616 -0.00609 -1.13804 D10 0.50882 0.00038 0.00000 0.00282 0.00285 0.51166 D11 2.90193 0.00128 0.00000 0.00516 0.00514 2.90706 D12 1.14288 0.00020 0.00000 -0.00053 -0.00059 1.14229 D13 -0.47225 -0.00053 0.00000 -0.00682 -0.00684 -0.47909 D14 -0.07847 0.00095 0.00000 0.00749 0.00749 -0.07098 D15 -1.83751 -0.00013 0.00000 0.00180 0.00176 -1.83575 D16 2.83054 -0.00086 0.00000 -0.00448 -0.00449 2.82605 D17 2.93734 0.00023 0.00000 0.01474 0.01443 2.95177 D18 -0.98406 -0.00135 0.00000 -0.00881 -0.00878 -0.99284 D19 0.93304 -0.00191 0.00000 -0.00256 -0.00257 0.93047 D20 -2.52880 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-1.78742 D57 2.35156 0.00357 0.00000 0.04870 0.04912 2.40069 D58 0.02208 -0.00051 0.00000 -0.00676 -0.00671 0.01536 D59 -2.34470 0.00066 0.00000 0.00052 0.00052 -2.34418 D60 -2.75049 0.00049 0.00000 0.00307 0.00306 -2.74742 D61 0.53331 0.00000 0.00000 0.00210 0.00208 0.53539 D62 0.55872 -0.00011 0.00000 0.00163 0.00163 0.56035 D63 -1.58737 0.00318 0.00000 0.05224 0.05265 -1.53473 D64 2.36633 -0.00090 0.00000 -0.00322 -0.00319 2.36313 D65 -0.00045 0.00027 0.00000 0.00406 0.00404 0.00359 D66 -0.40624 0.00009 0.00000 0.00661 0.00658 -0.39965 D67 0.93946 0.00027 0.00000 0.00195 0.00191 0.94137 D68 0.96486 0.00016 0.00000 0.00149 0.00147 0.96633 D69 -1.18123 0.00345 0.00000 0.05209 0.05248 -1.12875 D70 2.77247 -0.00064 0.00000 -0.00337 -0.00336 2.76911 D71 0.40569 0.00053 0.00000 0.00392 0.00387 0.40957 D72 -0.00009 0.00036 0.00000 0.00647 0.00642 0.00633 D73 1.14959 -0.00066 0.00000 0.00186 0.00176 1.15134 D74 -1.97512 -0.00101 0.00000 -0.00091 -0.00093 -1.97605 D75 0.75003 -0.00079 0.00000 0.00217 0.00210 0.75213 D76 -2.37467 -0.00114 0.00000 -0.00060 -0.00059 -2.37526 D77 -0.85578 0.00301 0.00000 0.05748 0.05784 -0.79794 D78 2.30271 0.00266 0.00000 0.05472 0.05515 2.35785 D79 3.02547 0.00062 0.00000 0.01477 0.01467 3.04013 D80 -0.09923 0.00027 0.00000 0.01200 0.01198 -0.08726 D81 1.21564 0.00081 0.00000 0.00238 0.00236 1.21800 D82 -1.90906 0.00046 0.00000 -0.00038 -0.00033 -1.90939 D83 0.66268 0.00138 0.00000 0.00343 0.00348 0.66616 D84 -2.46202 0.00103 0.00000 0.00066 0.00079 -2.46123 D85 -0.32549 0.00167 0.00000 0.01494 0.01485 -0.31064 D86 2.57359 0.00103 0.00000 0.00513 0.00506 2.57864 D87 1.21011 0.00003 0.00000 -0.00494 -0.00474 1.20537 D88 -2.17400 -0.00060 0.00000 -0.01475 -0.01452 -2.18852 D89 -2.89830 0.00018 0.00000 0.00281 0.00277 -2.89553 D90 0.00078 -0.00046 0.00000 -0.00700 -0.00702 -0.00624 D91 -0.95249 -0.00050 0.00000 0.01307 0.01294 -0.93955 D92 1.94658 -0.00114 0.00000 0.00327 0.00315 1.94973 D93 -1.02696 -0.00020 0.00000 -0.01457 -0.01454 -1.04151 D94 2.06561 -0.00036 0.00000 -0.01023 -0.01015 2.05546 D95 -0.63950 0.00023 0.00000 -0.01203 -0.01201 -0.65151 D96 2.45307 0.00007 0.00000 -0.00769 -0.00762 2.44546 D97 -3.02996 0.00054 0.00000 -0.00597 -0.00598 -3.03594 D98 0.06261 0.00038 0.00000 -0.00163 -0.00159 0.06102 D99 0.88175 -0.00391 0.00000 -0.06634 -0.06638 0.81537 D100 -2.30886 -0.00407 0.00000 -0.06200 -0.06199 -2.37085 D101 -1.07079 -0.00157 0.00000 -0.01921 -0.01922 -1.09001 D102 2.02178 -0.00173 0.00000 -0.01487 -0.01483 2.00695 D103 -0.51607 -0.00190 0.00000 -0.02494 -0.02494 -0.54101 D104 2.57650 -0.00206 0.00000 -0.02060 -0.02054 2.55596 D105 -2.63122 -0.00087 0.00000 -0.00602 -0.00605 -2.63727 D106 -0.15554 -0.00109 0.00000 -0.00388 -0.00394 -0.15948 D107 0.00078 -0.00046 0.00000 -0.00705 -0.00706 -0.00627 D108 2.47647 -0.00068 0.00000 -0.00491 -0.00496 2.47151 D109 2.08882 0.00191 0.00000 0.02199 0.02209 2.11090 D110 -1.71869 0.00169 0.00000 0.02414 0.02419 -1.69450 D111 -2.05177 0.00151 0.00000 0.00445 0.00449 -2.04728 D112 0.42391 0.00129 0.00000 0.00659 0.00660 0.43051 D113 0.13842 0.00002 0.00000 -0.01308 -0.01301 0.12541 D114 -2.98981 -0.00030 0.00000 -0.01529 -0.01516 -3.00497 D115 -0.12444 -0.00027 0.00000 0.00881 0.00877 -0.11567 D116 2.97800 -0.00031 0.00000 0.01246 0.01245 2.99045 D117 0.08695 -0.00024 0.00000 0.00124 0.00123 0.08819 D118 0.96158 -0.00176 0.00000 -0.00737 -0.00739 0.95419 D119 -1.97869 -0.00151 0.00000 -0.00442 -0.00443 -1.98313 D120 2.22693 -0.00056 0.00000 0.00275 0.00274 2.22967 D121 -0.87504 0.00176 0.00000 0.01233 0.01232 -0.86272 D122 -0.00041 0.00024 0.00000 0.00372 0.00369 0.00328 D123 -2.94069 0.00049 0.00000 0.00668 0.00665 -2.93403 D124 1.26494 0.00144 0.00000 0.01385 0.01382 1.27876 D125 2.17836 0.00163 0.00000 0.00852 0.00850 2.18686 D126 3.05299 0.00012 0.00000 -0.00009 -0.00013 3.05286 D127 0.11271 0.00036 0.00000 0.00286 0.00283 0.11554 D128 -1.96484 0.00131 0.00000 0.01003 0.01000 -1.95484 D129 -2.04957 0.00026 0.00000 -0.00015 -0.00015 -2.04972 D130 -1.17495 -0.00126 0.00000 -0.00876 -0.00878 -1.18372 D131 2.16796 -0.00102 0.00000 -0.00580 -0.00582 2.16215 D132 0.09041 -0.00006 0.00000 0.00137 0.00136 0.09176 Item Value Threshold Converged? Maximum Force 0.008810 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.085840 0.001800 NO RMS Displacement 0.010989 0.001200 NO Predicted change in Energy=-6.114070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064415 0.763959 -0.385752 2 1 0 1.475997 1.306299 -1.251820 3 6 0 1.148454 -0.635704 -0.341165 4 1 0 1.631131 -1.177949 -1.169371 5 6 0 0.457015 -1.315891 0.641603 6 1 0 0.329071 -2.406304 0.562680 7 6 0 0.302526 1.423101 0.562719 8 1 0 0.097750 2.500057 0.442781 9 6 0 -1.623522 -0.790221 -0.047564 10 1 0 -2.306750 -1.422602 0.524130 11 6 0 -1.645029 0.608234 -0.061554 12 1 0 -2.331195 1.175521 0.575837 13 6 0 -1.515993 -1.238818 -1.469904 14 6 0 -1.572960 1.035595 -1.493054 15 8 0 -1.466923 2.109390 -2.063921 16 8 0 -1.371698 -2.316562 -2.024740 17 8 0 -1.591204 -0.112561 -2.309205 18 6 0 0.141967 -0.683547 1.952485 19 1 0 0.921768 -1.020761 2.688822 20 1 0 -0.845608 -1.070768 2.309794 21 6 0 0.120722 0.846268 1.925334 22 1 0 0.973217 1.217363 2.557510 23 1 0 -0.840398 1.223815 2.358244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101637 0.000000 3 C 1.402892 2.169781 0.000000 4 H 2.169386 2.490452 1.101333 0.000000 5 C 2.397952 3.391055 1.380788 2.162685 0.000000 6 H 3.389812 4.288504 2.150198 2.490827 1.100727 7 C 1.383670 2.164077 2.402348 3.395702 2.744480 8 H 2.152892 2.489236 3.398756 4.298607 3.837977 9 C 3.123276 3.930985 2.791760 3.464326 2.253867 10 H 4.119914 4.990999 3.647791 4.293566 2.768319 11 C 2.733211 3.412452 3.070685 3.892420 2.935179 12 H 3.553056 4.225180 4.028570 4.927941 3.739729 13 C 3.441658 3.934105 2.955855 3.162027 2.890876 14 C 2.873265 3.070442 3.395023 3.907780 3.769224 15 O 3.321763 3.156777 4.164568 4.604862 4.770110 16 O 4.255648 4.672461 3.465671 3.323414 3.384512 17 O 3.394153 3.541038 3.413588 3.580184 3.788202 18 C 2.900610 4.000836 2.505221 3.493999 1.489136 19 H 3.557890 4.609885 3.062756 3.926011 2.119953 20 H 3.778939 4.870871 3.345615 4.272038 2.130674 21 C 2.497689 3.484638 2.896461 3.994495 2.536925 22 H 2.979376 3.843395 3.444833 4.478841 3.217847 23 H 3.371838 4.290110 3.834077 4.931632 3.328700 6 7 8 9 10 6 H 0.000000 7 C 3.829498 0.000000 8 H 4.913275 1.102793 0.000000 9 C 2.607056 2.996815 3.745550 0.000000 10 H 2.813665 3.861067 4.601684 1.092493 0.000000 11 C 3.657073 2.201521 2.621188 1.398691 2.214768 12 H 4.461688 2.645364 2.769815 2.180268 2.598752 13 C 2.983066 3.811087 4.499080 1.495277 2.152962 14 C 4.437391 2.809593 2.946758 2.329292 3.263466 15 O 5.524140 3.240552 2.980667 3.535246 4.458507 16 O 3.097646 4.845931 5.607830 2.510449 2.858360 17 O 4.146859 3.767283 4.153525 2.361205 3.202499 18 C 2.221364 2.528872 3.523705 2.669930 2.929610 19 H 2.606051 3.297914 4.256744 3.744256 3.907774 20 H 2.493177 3.254207 4.138411 2.498198 2.333950 21 C 3.532628 1.490808 2.221151 3.100453 3.606073 22 H 4.186315 2.114555 2.623704 4.190448 4.675707 23 H 4.215385 2.137732 2.485541 3.233811 3.538035 11 12 13 14 15 11 C 0.000000 12 H 1.094945 0.000000 13 C 2.326307 3.267819 0.000000 14 C 1.495669 2.207897 2.275244 0.000000 15 O 2.508917 2.930427 3.400847 1.220725 0.000000 16 O 3.533163 4.458506 1.220736 3.400022 4.427150 17 O 2.361013 3.245028 1.406604 1.408793 2.238902 18 C 2.986370 3.386417 3.843163 4.215230 5.149810 19 H 4.099590 4.457592 4.825477 5.285864 6.171893 20 H 3.013538 3.203028 3.842366 4.407659 5.443236 21 C 2.668756 2.818057 4.307442 3.819657 4.475517 22 H 3.753097 3.853299 5.333765 4.787810 5.301661 23 H 2.623317 2.324174 4.601707 3.924866 4.553276 16 17 18 19 20 16 O 0.000000 17 O 2.233097 0.000000 18 C 4.558095 4.635936 0.000000 19 H 5.399699 5.667462 1.124275 0.000000 20 H 4.540589 4.775900 1.119336 1.808253 0.000000 21 C 5.275783 4.667051 1.530203 2.170342 2.180969 22 H 6.243738 5.659493 2.161132 2.242563 2.933433 23 H 5.659249 4.912707 2.183509 2.872739 2.295100 21 22 23 21 C 0.000000 22 H 1.124324 0.000000 23 H 1.119689 1.824540 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 -0.886584 0.708838 1.433409 2 1 0 -0.400866 1.290398 2.233078 3 6 0 -0.850409 -0.692923 1.476573 4 1 0 -0.342544 -1.198084 2.313125 5 6 0 -1.281616 -1.406912 0.376184 6 1 0 -1.057439 -2.482011 0.301987 7 6 0 -1.364654 1.335139 0.295983 8 1 0 -1.247687 2.426217 0.186348 9 6 0 0.326105 -0.737949 -1.054773 10 1 0 0.238518 -1.376040 -1.937218 11 6 0 0.231928 0.657558 -1.059932 12 1 0 -0.010864 1.210466 -1.973304 13 6 0 1.526091 -1.090881 -0.235429 14 6 0 1.384487 1.179790 -0.262496 15 8 0 1.729001 2.284629 0.125850 16 8 0 2.017559 -2.132905 0.168107 17 8 0 2.188459 0.093398 0.135095 18 6 0 -2.295681 -0.853426 -0.563417 19 1 0 -3.295645 -1.277161 -0.272702 20 1 0 -2.064980 -1.218076 -1.596239 21 6 0 -2.389730 0.673882 -0.561029 22 1 0 -3.396976 0.959825 -0.151399 23 1 0 -2.301287 1.064804 -1.606525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388445 0.8676290 0.6626146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6828819616 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=895364. SCF Done: E(RAM1) = -0.372321303384E-01 A.U. after 14 cycles Convg = 0.7574D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812879 0.000669820 -0.001186106 2 1 -0.000049717 0.000147487 0.000012289 3 6 0.000322116 -0.000656167 -0.001074723 4 1 0.000099746 -0.000200784 0.000104707 5 6 -0.010229766 0.000676466 0.000557876 6 1 0.000863462 -0.000980127 0.002481258 7 6 -0.004957672 -0.002075231 0.003140784 8 1 -0.001459241 -0.000805169 0.000986273 9 6 -0.009535737 -0.004532191 -0.020194054 10 1 0.012826249 -0.003044737 0.016532607 11 6 -0.018833766 0.003475858 -0.010685161 12 1 0.011998125 0.006897276 0.008859320 13 6 0.008104125 -0.001283926 -0.000921116 14 6 0.008226196 0.000503930 -0.000276158 15 8 -0.003821637 -0.001390386 -0.000168705 16 8 -0.002681042 0.000522795 0.000240000 17 8 0.003548266 0.003180419 -0.002912237 18 6 0.002745728 0.002595635 -0.000989807 19 1 -0.000003400 -0.000339120 0.000989064 20 1 -0.000958125 -0.000507319 0.003492606 21 6 0.003625256 -0.005078467 -0.003972143 22 1 -0.001340227 0.001869957 0.001985774 23 1 0.000698181 0.000353979 0.002997652 ------------------------------------------------------------------- Cartesian Forces: Max 0.020194054 RMS 0.005610739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004536984 RMS 0.001277356 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 15 16 17 Eigenvalues --- -0.05841 -0.00051 0.00116 0.00152 0.00258 Eigenvalues --- 0.00407 0.00467 0.00590 0.00779 0.00810 Eigenvalues --- 0.00967 0.01102 0.01378 0.01517 0.01724 Eigenvalues --- 0.01822 0.01923 0.01976 0.02035 0.02054 Eigenvalues --- 0.02306 0.02419 0.02669 0.03042 0.03232 Eigenvalues --- 0.03568 0.04128 0.04275 0.04623 0.05046 Eigenvalues --- 0.05214 0.05834 0.07251 0.08395 0.09264 Eigenvalues --- 0.09380 0.11289 0.11448 0.11607 0.13435 Eigenvalues --- 0.15877 0.18573 0.18924 0.20126 0.23011 Eigenvalues --- 0.25075 0.26075 0.26520 0.28736 0.29467 Eigenvalues --- 0.31114 0.34619 0.35432 0.35751 0.35825 Eigenvalues --- 0.41191 0.41248 0.41338 0.51419 0.54792 Eigenvalues --- 0.60043 0.92833 0.940281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42889 0.41413 0.27299 0.19801 0.17260 D24 R22 R17 D35 D16 1 0.15786 0.13374 0.13030 -0.12257 0.12157 RFO step: Lambda0=9.933455618D-05 Lambda=-1.59494828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.01220860 RMS(Int)= 0.00026829 Iteration 2 RMS(Cart)= 0.00019743 RMS(Int)= 0.00013464 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08179 0.00004 0.00000 -0.00025 -0.00025 2.08155 R2 2.65108 0.00073 0.00000 -0.00047 -0.00052 2.65057 R3 2.61476 0.00117 0.00000 0.00122 0.00120 2.61596 R4 2.08122 0.00006 0.00000 -0.00014 -0.00014 2.08108 R5 2.60931 0.00086 0.00000 0.00390 0.00389 2.61320 R6 2.08007 0.00027 0.00000 0.00130 0.00133 2.08140 R7 4.25919 -0.00332 0.00000 -0.05235 -0.05249 4.20671 R8 2.81406 -0.00031 0.00000 -0.00078 -0.00053 2.81353 R9 4.92662 -0.00100 0.00000 -0.02677 -0.02671 4.89991 R10 2.08398 0.00045 0.00000 0.00006 0.00005 2.08402 R11 4.16027 -0.00233 0.00000 0.01285 0.01281 4.17308 R12 2.81722 -0.00090 0.00000 -0.00498 -0.00498 2.81224 R13 4.95333 -0.00226 0.00000 0.00513 0.00515 4.95848 R14 2.06451 0.00006 0.00000 -0.00059 -0.00026 2.06425 R15 2.64314 0.00454 0.00000 0.01143 0.01143 2.65458 R16 2.82566 -0.00018 0.00000 -0.00180 -0.00144 2.82423 R17 5.04544 0.00000 0.00000 0.00546 0.00526 5.05070 R18 4.72091 0.00214 0.00000 0.04824 0.04831 4.76922 R19 4.06851 0.00306 0.00000 0.04043 0.04002 4.10853 R20 2.06915 0.00121 0.00000 -0.00201 -0.00201 2.06714 R21 2.82640 0.00091 0.00000 -0.00446 -0.00440 2.82201 R22 5.04322 0.00049 0.00000 0.02495 0.02490 5.06812 R23 4.95735 0.00183 0.00000 0.02676 0.02680 4.98415 R24 2.30686 -0.00089 0.00000 -0.00110 -0.00110 2.30576 R25 2.65810 0.00424 0.00000 0.02736 0.02725 2.68535 R26 2.30684 -0.00148 0.00000 -0.00018 -0.00018 2.30665 R27 2.66223 0.00060 0.00000 0.01055 0.01050 2.67274 R28 2.12457 0.00075 0.00000 0.00024 0.00024 2.12481 R29 2.11524 0.00128 0.00000 0.00315 0.00336 2.11860 R30 2.89166 -0.00109 0.00000 0.00643 0.00657 2.89823 R31 2.12467 0.00072 0.00000 0.00071 0.00071 2.12537 R32 2.11591 0.00100 0.00000 -0.00092 -0.00095 2.11495 A1 2.08722 0.00029 0.00000 0.00105 0.00103 2.08825 A2 2.10609 -0.00005 0.00000 0.00013 0.00011 2.10620 A3 2.07885 -0.00020 0.00000 -0.00124 -0.00120 2.07764 A4 2.08699 0.00033 0.00000 0.00146 0.00143 2.08842 A5 2.07613 -0.00011 0.00000 -0.00031 -0.00026 2.07587 A6 2.10850 -0.00016 0.00000 -0.00104 -0.00106 2.10743 A7 2.08882 -0.00030 0.00000 -0.00048 -0.00069 2.08813 A8 1.70089 -0.00085 0.00000 -0.00382 -0.00392 1.69696 A9 2.12152 -0.00059 0.00000 -0.00404 -0.00417 2.11735 A10 2.04788 0.00057 0.00000 -0.00213 -0.00224 2.04563 A11 2.08622 -0.00015 0.00000 0.00183 0.00182 2.08804 A12 1.68747 -0.00057 0.00000 -0.00771 -0.00773 1.67974 A13 2.10524 -0.00033 0.00000 0.00139 0.00135 2.10659 A14 2.04275 0.00034 0.00000 -0.00177 -0.00173 2.04101 A15 1.85697 -0.00337 0.00000 -0.05450 -0.05442 1.80254 A16 1.82393 0.00061 0.00000 0.01296 0.01299 1.83692 A17 1.72592 -0.00017 0.00000 -0.00302 -0.00295 1.72297 A18 0.92458 0.00002 0.00000 -0.00028 -0.00042 0.92416 A19 1.55788 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-2.06348 0.00321 0.00000 0.04805 0.04834 -2.01514 D40 1.83438 -0.00036 0.00000 -0.00098 -0.00092 1.83346 D41 -0.52516 0.00059 0.00000 0.00830 0.00836 -0.51680 D42 -0.92840 0.00059 0.00000 0.01234 0.01239 -0.91602 D43 -0.01317 0.00031 0.00000 0.00883 0.00888 -0.00429 D44 0.01179 0.00024 0.00000 0.00923 0.00928 0.02106 D45 -2.08329 0.00343 0.00000 0.05237 0.05262 -2.03067 D46 1.81457 -0.00015 0.00000 0.00334 0.00336 1.81793 D47 -0.54497 0.00080 0.00000 0.01261 0.01264 -0.53233 D48 -0.94821 0.00081 0.00000 0.01666 0.01667 -0.93155 D49 2.14513 -0.00377 0.00000 -0.05631 -0.05640 2.08874 D50 2.17009 -0.00385 0.00000 -0.05591 -0.05600 2.11409 D51 0.07501 -0.00066 0.00000 -0.01277 -0.01266 0.06235 D52 -2.31031 -0.00424 0.00000 -0.06180 -0.06192 -2.37223 D53 1.61333 -0.00328 0.00000 -0.05253 -0.05264 1.56069 D54 1.21009 -0.00328 0.00000 -0.04848 -0.04861 1.16148 D55 -1.81238 0.00017 0.00000 0.00273 0.00273 -1.80965 D56 -1.78742 0.00010 0.00000 0.00313 0.00312 -1.78430 D57 2.40069 0.00328 0.00000 0.04627 0.04647 2.44715 D58 0.01536 -0.00029 0.00000 -0.00276 -0.00279 0.01257 D59 -2.34418 0.00066 0.00000 0.00651 0.00649 -2.33769 D60 -2.74742 0.00066 0.00000 0.01056 0.01052 -2.73691 D61 0.53539 -0.00026 0.00000 0.00149 0.00150 0.53689 D62 0.56035 -0.00034 0.00000 0.00189 0.00189 0.56224 D63 -1.53473 0.00285 0.00000 0.04503 0.04524 -1.48949 D64 2.36313 -0.00072 0.00000 -0.00400 -0.00402 2.35911 D65 0.00359 0.00023 0.00000 0.00527 0.00526 0.00884 D66 -0.39965 0.00023 0.00000 0.00932 0.00929 -0.39037 D67 0.94137 0.00006 0.00000 0.00377 0.00366 0.94503 D68 0.96633 -0.00002 0.00000 0.00417 0.00406 0.97038 D69 -1.12875 0.00317 0.00000 0.04731 0.04740 -1.08135 D70 2.76911 -0.00040 0.00000 -0.00172 -0.00186 2.76725 D71 0.40957 0.00055 0.00000 0.00755 0.00742 0.41699 D72 0.00633 0.00055 0.00000 0.01160 0.01145 0.01778 D73 1.15134 -0.00023 0.00000 0.00399 0.00385 1.15520 D74 -1.97605 -0.00035 0.00000 0.00068 0.00059 -1.97546 D75 0.75213 -0.00045 0.00000 0.00093 0.00084 0.75297 D76 -2.37526 -0.00056 0.00000 -0.00238 -0.00242 -2.37768 D77 -0.79794 0.00286 0.00000 0.05635 0.05674 -0.74120 D78 2.35785 0.00274 0.00000 0.05304 0.05348 2.41133 D79 3.04013 0.00027 0.00000 0.01698 0.01688 3.05702 D80 -0.08726 0.00016 0.00000 0.01367 0.01362 -0.07364 D81 1.21800 0.00082 0.00000 0.00816 0.00812 1.22611 D82 -1.90939 0.00070 0.00000 0.00485 0.00485 -1.90455 D83 0.66616 0.00104 0.00000 0.01516 0.01519 0.68135 D84 -2.46123 0.00092 0.00000 0.01185 0.01193 -2.44930 D85 -0.31064 0.00132 0.00000 0.04325 0.04306 -0.26759 D86 2.57864 0.00068 0.00000 0.00681 0.00676 2.58541 D87 1.20537 -0.00022 0.00000 0.02120 0.02129 1.22667 D88 -2.18852 -0.00086 0.00000 -0.01524 -0.01500 -2.20353 D89 -2.89553 0.00024 0.00000 0.02724 0.02710 -2.86843 D90 -0.00624 -0.00040 0.00000 -0.00920 -0.00920 -0.01544 D91 -0.93955 -0.00037 0.00000 0.03362 0.03336 -0.90619 D92 1.94973 -0.00101 0.00000 -0.00282 -0.00293 1.94680 D93 -1.04151 -0.00059 0.00000 -0.02771 -0.02770 -1.06921 D94 2.05546 -0.00071 0.00000 -0.02239 -0.02238 2.03308 D95 -0.65151 -0.00025 0.00000 -0.02838 -0.02838 -0.67989 D96 2.44546 -0.00036 0.00000 -0.02305 -0.02305 2.42240 D97 -3.03594 0.00057 0.00000 -0.01361 -0.01361 -3.04956 D98 0.06102 0.00046 0.00000 -0.00829 -0.00829 0.05273 D99 0.81537 -0.00343 0.00000 -0.06148 -0.06156 0.75381 D100 -2.37085 -0.00355 0.00000 -0.05615 -0.05624 -2.42708 D101 -1.09001 -0.00120 0.00000 -0.02414 -0.02420 -1.11421 D102 2.00695 -0.00132 0.00000 -0.01882 -0.01888 1.98808 D103 -0.54101 -0.00150 0.00000 -0.03186 -0.03180 -0.57280 D104 2.55596 -0.00162 0.00000 -0.02654 -0.02648 2.52949 D105 -2.63727 -0.00054 0.00000 -0.00233 -0.00235 -2.63962 D106 -0.15948 -0.00050 0.00000 0.02238 0.02232 -0.13716 D107 -0.00627 -0.00040 0.00000 -0.00922 -0.00917 -0.01545 D108 2.47151 -0.00036 0.00000 0.01550 0.01551 2.48702 D109 2.11090 0.00159 0.00000 0.00707 0.00709 2.11799 D110 -1.69450 0.00163 0.00000 0.03178 0.03176 -1.66273 D111 -2.04728 0.00073 0.00000 -0.00604 -0.00600 -2.05327 D112 0.43051 0.00077 0.00000 0.01867 0.01868 0.44919 D113 0.12541 0.00019 0.00000 -0.01902 -0.01895 0.10645 D114 -3.00497 0.00010 0.00000 -0.02162 -0.02152 -3.02649 D115 -0.11567 -0.00034 0.00000 0.01725 0.01716 -0.09851 D116 2.99045 -0.00038 0.00000 0.02148 0.02139 3.01184 D117 0.08819 -0.00029 0.00000 -0.01499 -0.01497 0.07322 D118 0.95419 -0.00113 0.00000 -0.01760 -0.01761 0.93658 D119 -1.98313 -0.00083 0.00000 -0.02451 -0.02450 -2.00762 D120 2.22967 -0.00019 0.00000 -0.01478 -0.01475 2.21492 D121 -0.86272 0.00106 0.00000 0.00743 0.00747 -0.85525 D122 0.00328 0.00021 0.00000 0.00483 0.00482 0.00810 D123 -2.93403 0.00052 0.00000 -0.00208 -0.00206 -2.93610 D124 1.27876 0.00116 0.00000 0.00765 0.00768 1.28644 D125 2.18686 0.00082 0.00000 -0.00762 -0.00780 2.17906 D126 3.05286 -0.00002 0.00000 -0.01022 -0.01044 3.04242 D127 0.11554 0.00028 0.00000 -0.01713 -0.01733 0.09822 D128 -1.95484 0.00092 0.00000 -0.00740 -0.00759 -1.96243 D129 -2.04972 -0.00010 0.00000 -0.01509 -0.01508 -2.06481 D130 -1.18372 -0.00095 0.00000 -0.01770 -0.01773 -1.20145 D131 2.16215 -0.00065 0.00000 -0.02461 -0.02461 2.13754 D132 0.09176 -0.00001 0.00000 -0.01487 -0.01487 0.07689 Item Value Threshold Converged? Maximum Force 0.004537 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.088466 0.001800 NO RMS Displacement 0.012233 0.001200 NO Predicted change in Energy=-4.778092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054884 0.758706 -0.388523 2 1 0 1.467718 1.299591 -1.254737 3 6 0 1.128110 -0.641341 -0.345545 4 1 0 1.605734 -1.187714 -1.173871 5 6 0 0.431517 -1.317898 0.638979 6 1 0 0.311068 -2.410423 0.568093 7 6 0 0.299833 1.421652 0.563685 8 1 0 0.094646 2.498583 0.443996 9 6 0 -1.617034 -0.793111 -0.056383 10 1 0 -2.259936 -1.435489 0.549639 11 6 0 -1.653534 0.611070 -0.071842 12 1 0 -2.312228 1.187661 0.584087 13 6 0 -1.496135 -1.242141 -1.476713 14 6 0 -1.573870 1.046225 -1.498155 15 8 0 -1.486573 2.124859 -2.062832 16 8 0 -1.351561 -2.320395 -2.029198 17 8 0 -1.561178 -0.102543 -2.323115 18 6 0 0.140057 -0.684889 1.954669 19 1 0 0.925958 -1.025955 2.682895 20 1 0 -0.844902 -1.066033 2.330812 21 6 0 0.120713 0.848384 1.925278 22 1 0 0.968348 1.223035 2.562536 23 1 0 -0.838881 1.226080 2.360134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101507 0.000000 3 C 1.402619 2.170065 0.000000 4 H 2.169967 2.492444 1.101259 0.000000 5 C 2.399298 3.392805 1.382845 2.163829 0.000000 6 H 3.392897 4.292406 2.152195 2.491107 1.101428 7 C 1.384304 2.164604 2.401809 3.396067 2.743747 8 H 2.154603 2.491707 3.398609 4.299961 3.836278 9 C 3.107668 3.915501 2.764501 3.433763 2.226093 10 H 4.084443 4.963048 3.593172 4.239727 2.695502 11 C 2.730862 3.408154 3.062840 3.882386 2.928075 12 H 3.530923 4.204973 4.005670 4.907469 3.716043 13 C 3.419830 3.910767 2.920130 3.117093 2.863167 14 C 2.867804 3.061814 3.387785 3.899427 3.765368 15 O 3.335969 3.172053 4.175824 4.617982 4.778224 16 O 4.238356 4.653217 3.435503 3.280267 3.362073 17 O 3.365736 3.504515 3.381325 3.539449 3.771196 18 C 2.900245 4.000141 2.503823 3.491246 1.488855 19 H 3.554609 4.605064 3.059452 3.919554 2.123040 20 H 3.785980 4.878581 3.352019 4.278227 2.134240 21 C 2.496876 3.482888 2.896682 3.994459 2.538493 22 H 2.988618 3.850559 3.458086 4.492071 3.231811 23 H 3.370445 4.288718 3.831060 4.928665 3.323870 6 7 8 9 10 6 H 0.000000 7 C 3.832094 0.000000 8 H 4.915341 1.102817 0.000000 9 C 2.592922 2.994001 3.743725 0.000000 10 H 2.749709 3.836128 4.586081 1.092353 0.000000 11 C 3.660410 2.208298 2.623914 1.404741 2.223144 12 H 4.452881 2.622601 2.744301 2.194756 2.623897 13 C 2.968517 3.805853 4.495856 1.494517 2.174138 14 C 4.446435 2.811208 2.943678 2.337462 3.289840 15 O 5.542748 3.253358 2.987325 3.543643 4.483210 16 O 3.085184 4.842837 5.606314 2.508998 2.873779 17 O 4.146167 3.757678 4.143007 2.370248 3.243103 18 C 2.220204 2.529403 3.524016 2.672716 2.880534 19 H 2.601390 3.297555 4.257477 3.744953 3.855960 20 H 2.500166 3.259101 4.141173 2.523762 2.304648 21 C 3.535253 1.488172 2.217663 3.105037 3.574347 22 H 4.196646 2.117018 2.622706 4.196162 4.641263 23 H 4.214018 2.135919 2.482402 3.243796 3.518699 11 12 13 14 15 11 C 0.000000 12 H 1.093882 0.000000 13 C 2.330843 3.288897 0.000000 14 C 1.493343 2.213799 2.289786 0.000000 15 O 2.506685 2.926812 3.417647 1.220628 0.000000 16 O 3.537785 4.478683 1.220154 3.415489 4.447431 17 O 2.363472 3.268107 1.421025 1.414351 2.243798 18 C 3.000537 3.376187 3.842139 4.225670 5.165357 19 H 4.113661 4.448701 4.818258 5.293793 6.186264 20 H 3.039624 3.206748 3.866829 4.433285 5.467874 21 C 2.681932 2.798769 4.307903 3.825002 4.485284 22 H 3.766790 3.831147 5.335381 4.794094 5.313563 23 H 2.637500 2.307937 4.609283 3.931787 4.559598 16 17 18 19 20 16 O 0.000000 17 O 2.247042 0.000000 18 C 4.557521 4.640340 0.000000 19 H 5.391335 5.665569 1.124402 0.000000 20 H 4.565065 4.806288 1.121115 1.805966 0.000000 21 C 5.276991 4.667104 1.533677 2.176132 2.182170 22 H 6.246751 5.659085 2.166966 2.252607 2.929403 23 H 5.666266 4.921359 2.185069 2.879322 2.292309 21 22 23 21 C 0.000000 22 H 1.124698 0.000000 23 H 1.119185 1.818530 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 -0.864486 0.697895 1.437769 2 1 0 -0.368319 1.268569 2.238684 3 6 0 -0.830689 -0.704116 1.461566 4 1 0 -0.316147 -1.222889 2.285516 5 6 0 -1.275435 -1.403037 0.354332 6 1 0 -1.069804 -2.482001 0.272495 7 6 0 -1.354984 1.339249 0.313325 8 1 0 -1.231498 2.430288 0.210401 9 6 0 0.313747 -0.736282 -1.054720 10 1 0 0.165121 -1.381094 -1.923836 11 6 0 0.237463 0.666373 -1.060695 12 1 0 -0.039890 1.234616 -1.953306 13 6 0 1.509874 -1.104761 -0.237966 14 6 0 1.391512 1.181800 -0.265347 15 8 0 1.750652 2.286687 0.109055 16 8 0 1.995525 -2.153786 0.152501 17 8 0 2.183475 0.085378 0.148222 18 6 0 -2.309801 -0.836381 -0.554336 19 1 0 -3.305897 -1.259167 -0.248845 20 1 0 -2.108502 -1.189958 -1.599019 21 6 0 -2.392655 0.694956 -0.536841 22 1 0 -3.396554 0.988099 -0.123080 23 1 0 -2.312998 1.093130 -1.579763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360024 0.8712930 0.6617396 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6532687687 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=895364. SCF Done: E(RAM1) = -0.413729911696E-01 A.U. after 14 cycles Convg = 0.9567D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979904 -0.000165403 -0.001058103 2 1 -0.000036648 0.000126771 -0.000010832 3 6 0.000747041 0.000140302 -0.000896695 4 1 0.000059141 -0.000154296 0.000033197 5 6 -0.008274573 0.000699931 0.000829825 6 1 0.000487296 -0.000524590 0.002102649 7 6 -0.004853922 -0.001705531 0.001373753 8 1 -0.001156072 -0.000684221 0.000789646 9 6 -0.008190753 0.001822743 -0.019109576 10 1 0.011363798 -0.001890454 0.013061555 11 6 -0.015321701 -0.001784051 -0.009179926 12 1 0.010445803 0.005399581 0.007524631 13 6 0.005382394 0.009113893 -0.005237481 14 6 0.006976092 -0.006957076 -0.002295880 15 8 -0.003326298 -0.001704931 -0.000403866 16 8 -0.002400244 0.002331000 -0.000296292 17 8 0.003650127 -0.002448259 0.007563158 18 6 0.001130599 0.004652963 0.000028851 19 1 0.000193937 0.000120978 0.000425153 20 1 -0.000150183 -0.000219229 0.002625774 21 6 0.003327595 -0.007793179 -0.002047478 22 1 -0.001011637 0.001305670 0.001296006 23 1 -0.000021696 0.000317387 0.002881931 ------------------------------------------------------------------- Cartesian Forces: Max 0.019109576 RMS 0.005146518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008418600 RMS 0.001299001 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 16 17 18 Eigenvalues --- -0.05831 -0.00105 0.00127 0.00154 0.00262 Eigenvalues --- 0.00359 0.00473 0.00604 0.00784 0.00801 Eigenvalues --- 0.01013 0.01196 0.01385 0.01521 0.01720 Eigenvalues --- 0.01822 0.01922 0.01975 0.02033 0.02060 Eigenvalues --- 0.02295 0.02435 0.02661 0.03070 0.03217 Eigenvalues --- 0.03559 0.04184 0.04275 0.04624 0.05048 Eigenvalues --- 0.05211 0.05791 0.07291 0.08395 0.09327 Eigenvalues --- 0.09380 0.11289 0.11448 0.11607 0.13429 Eigenvalues --- 0.15870 0.18568 0.18903 0.20126 0.23252 Eigenvalues --- 0.25106 0.26120 0.26544 0.28724 0.29448 Eigenvalues --- 0.31168 0.34728 0.35419 0.35824 0.36010 Eigenvalues --- 0.41246 0.41311 0.41338 0.51456 0.54787 Eigenvalues --- 0.60044 0.92835 0.940541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42874 0.41691 0.27357 0.19889 0.16985 D24 R22 R17 D35 D118 1 0.15766 0.13340 0.13125 -0.12417 0.12154 RFO step: Lambda0=7.261533108D-05 Lambda=-1.40329328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.01140831 RMS(Int)= 0.00029076 Iteration 2 RMS(Cart)= 0.00020569 RMS(Int)= 0.00012193 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08155 0.00006 0.00000 -0.00031 -0.00031 2.08124 R2 2.65057 -0.00105 0.00000 -0.00056 -0.00062 2.64995 R3 2.61596 0.00072 0.00000 -0.00079 -0.00083 2.61513 R4 2.08108 0.00008 0.00000 -0.00022 -0.00022 2.08086 R5 2.61320 0.00054 0.00000 0.00007 0.00006 2.61325 R6 2.08140 -0.00030 0.00000 -0.00078 -0.00079 2.08060 R7 4.20671 -0.00242 0.00000 -0.01664 -0.01670 4.19000 R8 2.81353 0.00002 0.00000 0.00368 0.00378 2.81731 R9 4.89991 -0.00041 0.00000 -0.00916 -0.00904 4.89087 R10 2.08402 -0.00008 0.00000 -0.00127 -0.00127 2.08275 R11 4.17308 -0.00191 0.00000 0.00095 0.00086 4.17394 R12 2.81224 0.00014 0.00000 0.00435 0.00438 2.81662 R13 4.95848 -0.00153 0.00000 -0.00668 -0.00672 4.95176 R14 2.06425 0.00019 0.00000 -0.00091 -0.00075 2.06349 R15 2.65458 -0.00365 0.00000 -0.00813 -0.00820 2.64638 R16 2.82423 -0.00155 0.00000 -0.00007 0.00011 2.82434 R17 5.05070 -0.00017 0.00000 0.01416 0.01410 5.06480 R18 4.76922 0.00180 0.00000 0.04932 0.04936 4.81858 R19 4.10853 0.00191 0.00000 0.03458 0.03438 4.14290 R20 2.06714 0.00107 0.00000 -0.00122 -0.00122 2.06592 R21 2.82201 -0.00128 0.00000 -0.00051 -0.00049 2.82151 R22 5.06812 0.00020 0.00000 0.01372 0.01368 5.08179 R23 4.98415 0.00163 0.00000 0.02022 0.02027 5.00442 R24 2.30576 -0.00221 0.00000 0.00080 0.00080 2.30656 R25 2.68535 -0.00842 0.00000 -0.02915 -0.02918 2.65616 R26 2.30665 -0.00156 0.00000 0.00039 0.00039 2.30704 R27 2.67274 -0.00564 0.00000 -0.02217 -0.02219 2.65054 R28 2.12481 0.00037 0.00000 0.00103 0.00103 2.12584 R29 2.11860 0.00043 0.00000 0.00192 0.00197 2.12057 R30 2.89823 -0.00422 0.00000 -0.02440 -0.02425 2.87398 R31 2.12537 0.00041 0.00000 0.00082 0.00082 2.12619 R32 2.11495 0.00115 0.00000 0.00466 0.00467 2.11963 A1 2.08825 0.00036 0.00000 0.00150 0.00149 2.08974 A2 2.10620 0.00011 0.00000 0.00115 0.00114 2.10735 A3 2.07764 -0.00047 0.00000 -0.00288 -0.00285 2.07479 A4 2.08842 0.00033 0.00000 0.00158 0.00156 2.08998 A5 2.07587 -0.00037 0.00000 -0.00289 -0.00283 2.07303 A6 2.10743 0.00005 0.00000 0.00095 0.00091 2.10835 A7 2.08813 -0.00055 0.00000 0.00162 0.00154 2.08967 A8 1.69696 -0.00074 0.00000 0.00081 0.00076 1.69773 A9 2.11735 -0.00014 0.00000 -0.00351 -0.00360 2.11376 A10 2.04563 0.00041 0.00000 -0.00231 -0.00229 2.04335 A11 2.08804 -0.00026 0.00000 0.00161 0.00163 2.08967 A12 1.67974 -0.00037 0.00000 0.00218 0.00217 1.68190 A13 2.10659 -0.00014 0.00000 -0.00176 -0.00183 2.10476 A14 2.04101 0.00024 0.00000 -0.00081 -0.00077 2.04024 A15 1.80254 -0.00302 0.00000 -0.05289 -0.05280 1.74974 A16 1.83692 0.00090 0.00000 0.00585 0.00589 1.84281 A17 1.72297 0.00016 0.00000 0.01059 0.01062 1.73360 A18 0.92416 -0.00007 0.00000 -0.00397 -0.00403 0.92013 A19 1.50798 -0.00260 0.00000 -0.04782 -0.04770 1.46029 A20 2.27243 0.00082 0.00000 0.00648 0.00648 2.27891 A21 1.55212 0.00060 0.00000 0.01287 0.01287 1.56499 A22 0.87001 0.00011 0.00000 -0.00066 -0.00065 0.86936 A23 1.02071 -0.00002 0.00000 -0.00473 -0.00475 1.01596 A24 2.18786 0.00024 0.00000 0.00936 0.00861 2.19648 A25 1.98032 0.00241 0.00000 0.02716 0.02706 2.00738 A26 1.56409 -0.00264 0.00000 -0.04954 -0.04939 1.51470 A27 1.15021 -0.00259 0.00000 -0.04631 -0.04607 1.10414 A28 1.86709 -0.00099 0.00000 -0.00529 -0.00537 1.86172 A29 1.55568 0.00033 0.00000 0.00194 0.00199 1.55767 A30 1.69759 0.00015 0.00000 0.00094 0.00101 1.69860 A31 2.31050 0.00007 0.00000 0.00905 0.00905 2.31955 A32 2.57121 0.00066 0.00000 0.00836 0.00833 2.57954 A33 1.91853 -0.00027 0.00000 -0.00636 -0.00634 1.91219 A34 1.73818 -0.00243 0.00000 -0.04364 -0.04341 1.69476 A35 1.69182 0.00017 0.00000 0.01164 0.01164 1.70346 A36 0.89673 0.00008 0.00000 -0.00056 -0.00057 0.89616 A37 2.34562 -0.00015 0.00000 -0.00570 -0.00569 2.33993 A38 1.47478 -0.00249 0.00000 -0.03929 -0.03916 1.43562 A39 1.51337 0.00058 0.00000 0.01128 0.01130 1.52467 A40 0.86215 0.00019 0.00000 -0.00033 -0.00032 0.86183 A41 0.98268 0.00017 0.00000 0.00000 0.00000 0.98268 A42 2.13642 0.00165 0.00000 0.01875 0.01811 2.15453 A43 1.87591 -0.00107 0.00000 -0.00413 -0.00415 1.87177 A44 1.63390 -0.00045 0.00000 -0.00531 -0.00531 1.62860 A45 1.78740 -0.00036 0.00000 -0.00485 -0.00484 1.78256 A46 2.03896 0.00131 0.00000 0.01545 0.01516 2.05412 A47 1.47585 -0.00170 0.00000 -0.04094 -0.04056 1.43530 A48 1.05891 -0.00173 0.00000 -0.03894 -0.03843 1.02047 A49 2.27859 0.00009 0.00000 0.01074 0.01074 2.28933 A50 2.49189 0.00088 0.00000 0.01109 0.01111 2.50300 A51 2.35381 0.00102 0.00000 -0.00030 -0.00028 2.35353 A52 1.89801 0.00103 0.00000 0.00477 0.00472 1.90274 A53 2.03132 -0.00205 0.00000 -0.00445 -0.00443 2.02689 A54 2.35063 0.00121 0.00000 0.00148 0.00149 2.35212 A55 1.89747 0.00020 0.00000 0.00228 0.00225 1.89972 A56 2.03450 -0.00142 0.00000 -0.00354 -0.00353 2.03097 A57 1.88006 0.00082 0.00000 0.00491 0.00482 1.88488 A58 1.88235 0.00060 0.00000 -0.00690 -0.00693 1.87542 A59 1.90068 -0.00032 0.00000 0.00102 0.00102 1.90170 A60 1.99389 0.00038 0.00000 0.00125 0.00115 1.99504 A61 2.77776 0.00021 0.00000 -0.00797 -0.00814 2.76962 A62 1.58857 -0.00017 0.00000 -0.00157 -0.00163 1.58694 A63 1.86884 -0.00050 0.00000 -0.00380 -0.00357 1.86527 A64 1.90126 -0.00011 0.00000 0.00476 0.00458 1.90584 A65 1.91264 -0.00010 0.00000 0.00317 0.00323 1.91587 A66 1.98355 0.00032 0.00000 0.00182 0.00185 1.98540 A67 1.87484 0.00030 0.00000 -0.00172 -0.00176 1.87308 A68 1.90572 -0.00016 0.00000 0.00188 0.00186 1.90758 A69 1.50490 0.00028 0.00000 0.00489 0.00490 1.50980 A70 2.82399 -0.00037 0.00000 -0.00754 -0.00765 2.81633 A71 1.88879 -0.00004 0.00000 0.00467 0.00477 1.89356 A72 1.91851 -0.00012 0.00000 -0.00036 -0.00037 1.91814 A73 1.88980 -0.00032 0.00000 -0.00677 -0.00687 1.88293 D1 0.00950 0.00005 0.00000 -0.00072 -0.00070 0.00880 D2 -2.97124 -0.00003 0.00000 0.00172 0.00173 -2.96951 D3 2.99276 0.00003 0.00000 -0.00218 -0.00218 2.99058 D4 0.01201 -0.00004 0.00000 0.00027 0.00025 0.01227 D5 0.01920 -0.00014 0.00000 0.00143 0.00142 0.02063 D6 1.84315 -0.00027 0.00000 -0.00147 -0.00145 1.84170 D7 -2.78614 0.00036 0.00000 0.00487 0.00487 -2.78127 D8 -2.96237 -0.00015 0.00000 0.00287 0.00288 -2.95949 D9 -1.13843 -0.00027 0.00000 -0.00002 0.00001 -1.13842 D10 0.51547 0.00035 0.00000 0.00632 0.00633 0.52180 D11 2.92662 0.00072 0.00000 0.00584 0.00590 2.93251 D12 1.15105 0.00001 0.00000 0.00075 0.00072 1.15177 D13 -0.49186 -0.00043 0.00000 -0.01225 -0.01221 -0.50407 D14 -0.05232 0.00061 0.00000 0.00826 0.00830 -0.04403 D15 -1.82789 -0.00009 0.00000 0.00317 0.00312 -1.82477 D16 2.81239 -0.00053 0.00000 -0.00984 -0.00981 2.80258 D17 2.96356 0.00017 0.00000 0.01125 0.01104 2.97459 D18 -1.00030 -0.00081 0.00000 -0.00556 -0.00554 -1.00584 D19 0.92590 -0.00158 0.00000 -0.00599 -0.00594 0.91996 D20 -2.52953 -0.00028 0.00000 -0.00108 -0.00105 -2.53058 D21 -1.69172 0.00013 0.00000 0.01540 0.01569 -1.67603 D22 2.56914 0.00057 0.00000 0.02306 0.02306 2.59220 D23 0.42460 0.00067 0.00000 0.01729 0.01727 0.44187 D24 1.17944 -0.00113 0.00000 -0.00167 -0.00136 1.17809 D25 -0.84288 -0.00069 0.00000 0.00599 0.00601 -0.83687 D26 -2.98742 -0.00059 0.00000 0.00022 0.00022 -2.98720 D27 0.97770 0.00040 0.00000 -0.00045 -0.00050 0.97720 D28 -3.04100 0.00073 0.00000 -0.00826 -0.00788 -3.04887 D29 -0.96776 0.00158 0.00000 0.00072 0.00075 -0.96702 D30 2.55152 0.00016 0.00000 -0.00203 -0.00206 2.54945 D31 -0.53583 -0.00046 0.00000 -0.00260 -0.00260 -0.53843 D32 1.55295 -0.00011 0.00000 0.00317 0.00330 1.55625 D33 -2.68455 -0.00042 0.00000 -0.00481 -0.00482 -2.68937 D34 2.93328 0.00011 0.00000 0.00030 0.00030 2.93359 D35 -1.26112 0.00046 0.00000 0.00607 0.00620 -1.25492 D36 0.78456 0.00016 0.00000 -0.00191 -0.00192 0.78264 D37 0.01124 0.00025 0.00000 0.00346 0.00349 0.01473 D38 0.03659 0.00022 0.00000 0.00284 0.00289 0.03948 D39 -2.01514 0.00267 0.00000 0.05605 0.05633 -1.95881 D40 1.83346 -0.00016 0.00000 0.01223 0.01226 1.84572 D41 -0.51680 0.00039 0.00000 0.00452 0.00453 -0.51227 D42 -0.91602 0.00027 0.00000 0.00548 0.00549 -0.91053 D43 -0.00429 0.00042 0.00000 0.00787 0.00789 0.00360 D44 0.02106 0.00039 0.00000 0.00726 0.00729 0.02835 D45 -2.03067 0.00284 0.00000 0.06047 0.06073 -1.96994 D46 1.81793 0.00001 0.00000 0.01664 0.01665 1.83459 D47 -0.53233 0.00057 0.00000 0.00893 0.00893 -0.52341 D48 -0.93155 0.00044 0.00000 0.00989 0.00988 -0.92166 D49 2.08874 -0.00298 0.00000 -0.05913 -0.05926 2.02947 D50 2.11409 -0.00301 0.00000 -0.05975 -0.05986 2.05423 D51 0.06235 -0.00056 0.00000 -0.00654 -0.00642 0.05593 D52 -2.37223 -0.00339 0.00000 -0.05036 -0.05049 -2.42272 D53 1.56069 -0.00284 0.00000 -0.05807 -0.05822 1.50247 D54 1.16148 -0.00296 0.00000 -0.05711 -0.05727 1.10421 D55 -1.80965 0.00009 0.00000 -0.00859 -0.00858 -1.81823 D56 -1.78430 0.00005 0.00000 -0.00921 -0.00918 -1.79347 D57 2.44715 0.00251 0.00000 0.04400 0.04426 2.49142 D58 0.01257 -0.00032 0.00000 0.00018 0.00019 0.01276 D59 -2.33769 0.00023 0.00000 -0.00754 -0.00754 -2.34523 D60 -2.73691 0.00011 0.00000 -0.00657 -0.00658 -2.74349 D61 0.53689 0.00002 0.00000 0.00053 0.00053 0.53742 D62 0.56224 -0.00001 0.00000 -0.00009 -0.00007 0.56217 D63 -1.48949 0.00244 0.00000 0.05312 0.05337 -1.43612 D64 2.35911 -0.00038 0.00000 0.00929 0.00930 2.36841 D65 0.00884 0.00017 0.00000 0.00158 0.00157 0.01042 D66 -0.39037 0.00005 0.00000 0.00254 0.00253 -0.38784 D67 0.94503 0.00017 0.00000 -0.00068 -0.00072 0.94431 D68 0.97038 0.00014 0.00000 -0.00130 -0.00132 0.96907 D69 -1.08135 0.00259 0.00000 0.05191 0.05212 -1.02923 D70 2.76725 -0.00024 0.00000 0.00809 0.00805 2.77531 D71 0.41699 0.00031 0.00000 0.00038 0.00032 0.41731 D72 0.01778 0.00019 0.00000 0.00134 0.00128 0.01905 D73 1.15520 -0.00043 0.00000 0.00600 0.00596 1.16116 D74 -1.97546 -0.00057 0.00000 0.00398 0.00394 -1.97152 D75 0.75297 -0.00054 0.00000 0.00416 0.00414 0.75711 D76 -2.37768 -0.00067 0.00000 0.00214 0.00212 -2.37556 D77 -0.74120 0.00216 0.00000 0.05215 0.05225 -0.68895 D78 2.41133 0.00203 0.00000 0.05012 0.05023 2.46156 D79 3.05702 0.00033 0.00000 0.01488 0.01484 3.07186 D80 -0.07364 0.00020 0.00000 0.01285 0.01283 -0.06081 D81 1.22611 0.00082 0.00000 0.01240 0.01240 1.23851 D82 -1.90455 0.00069 0.00000 0.01038 0.01039 -1.89416 D83 0.68135 0.00111 0.00000 0.00862 0.00859 0.68995 D84 -2.44930 0.00098 0.00000 0.00659 0.00658 -2.44273 D85 -0.26759 0.00127 0.00000 0.04848 0.04831 -0.21928 D86 2.58541 0.00055 0.00000 0.00736 0.00731 2.59272 D87 1.22667 0.00011 0.00000 0.02771 0.02754 1.25420 D88 -2.20353 -0.00061 0.00000 -0.01342 -0.01346 -2.21698 D89 -2.86843 0.00040 0.00000 0.03819 0.03804 -2.83039 D90 -0.01544 -0.00032 0.00000 -0.00294 -0.00295 -0.01839 D91 -0.90619 -0.00063 0.00000 0.03594 0.03575 -0.87044 D92 1.94680 -0.00135 0.00000 -0.00518 -0.00524 1.94156 D93 -1.06921 -0.00024 0.00000 -0.02437 -0.02437 -1.09358 D94 2.03308 -0.00029 0.00000 -0.01695 -0.01692 2.01616 D95 -0.67989 0.00007 0.00000 -0.02369 -0.02366 -0.70355 D96 2.42240 0.00003 0.00000 -0.01627 -0.01621 2.40619 D97 -3.04956 0.00027 0.00000 -0.02098 -0.02098 -3.07053 D98 0.05273 0.00023 0.00000 -0.01357 -0.01353 0.03920 D99 0.75381 -0.00260 0.00000 -0.06412 -0.06408 0.68974 D100 -2.42708 -0.00265 0.00000 -0.05671 -0.05663 -2.48371 D101 -1.11421 -0.00145 0.00000 -0.02596 -0.02604 -1.14025 D102 1.98808 -0.00149 0.00000 -0.01855 -0.01859 1.96948 D103 -0.57280 -0.00152 0.00000 -0.02047 -0.02044 -0.59324 D104 2.52949 -0.00156 0.00000 -0.01305 -0.01299 2.51650 D105 -2.63962 -0.00049 0.00000 -0.00113 -0.00115 -2.64077 D106 -0.13716 -0.00077 0.00000 0.01720 0.01705 -0.12011 D107 -0.01545 -0.00032 0.00000 -0.00293 -0.00294 -0.01839 D108 2.48702 -0.00060 0.00000 0.01540 0.01526 2.50227 D109 2.11799 0.00135 0.00000 0.01569 0.01592 2.13391 D110 -1.66273 0.00107 0.00000 0.03402 0.03412 -1.62862 D111 -2.05327 0.00160 0.00000 0.00275 0.00283 -2.05044 D112 0.44919 0.00132 0.00000 0.02108 0.02103 0.47022 D113 0.10645 0.00003 0.00000 -0.02085 -0.02090 0.08556 D114 -3.02649 -0.00009 0.00000 -0.02247 -0.02251 -3.04899 D115 -0.09851 -0.00019 0.00000 0.02109 0.02112 -0.07739 D116 3.01184 -0.00016 0.00000 0.02708 0.02712 3.03896 D117 0.07322 -0.00014 0.00000 -0.00916 -0.00916 0.06406 D118 0.93658 -0.00098 0.00000 -0.01129 -0.01131 0.92526 D119 -2.00762 -0.00068 0.00000 -0.01133 -0.01139 -2.01901 D120 2.21492 -0.00020 0.00000 -0.00570 -0.00569 2.20923 D121 -0.85525 0.00100 0.00000 0.00362 0.00364 -0.85161 D122 0.00810 0.00015 0.00000 0.00149 0.00149 0.00959 D123 -2.93610 0.00045 0.00000 0.00145 0.00141 -2.93468 D124 1.28644 0.00093 0.00000 0.00708 0.00711 1.29356 D125 2.17906 0.00080 0.00000 -0.01373 -0.01396 2.16510 D126 3.04242 -0.00004 0.00000 -0.01585 -0.01612 3.02630 D127 0.09822 0.00026 0.00000 -0.01589 -0.01619 0.08202 D128 -1.96243 0.00074 0.00000 -0.01026 -0.01049 -1.97292 D129 -2.06481 0.00008 0.00000 -0.01379 -0.01379 -2.07859 D130 -1.20145 -0.00076 0.00000 -0.01591 -0.01594 -1.21739 D131 2.13754 -0.00046 0.00000 -0.01595 -0.01602 2.12152 D132 0.07689 0.00002 0.00000 -0.01032 -0.01032 0.06658 Item Value Threshold Converged? Maximum Force 0.008419 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.082777 0.001800 NO RMS Displacement 0.011445 0.001200 NO Predicted change in Energy=-4.248166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057149 0.754893 -0.384457 2 1 0 1.475263 1.295837 -1.247893 3 6 0 1.126517 -0.645002 -0.340787 4 1 0 1.605953 -1.194280 -1.165983 5 6 0 0.420196 -1.316228 0.640492 6 1 0 0.299510 -2.408687 0.575785 7 6 0 0.296834 1.416254 0.564018 8 1 0 0.090198 2.492345 0.445481 9 6 0 -1.613802 -0.788726 -0.067188 10 1 0 -2.216133 -1.439689 0.569844 11 6 0 -1.655689 0.610969 -0.082325 12 1 0 -2.276926 1.202539 0.595374 13 6 0 -1.496991 -1.229543 -1.490492 14 6 0 -1.583515 1.040529 -1.510457 15 8 0 -1.520605 2.117362 -2.082213 16 8 0 -1.362854 -2.306022 -2.049964 17 8 0 -1.552077 -0.100376 -2.325719 18 6 0 0.137773 -0.679208 1.958481 19 1 0 0.932303 -1.023291 2.676699 20 1 0 -0.841757 -1.064669 2.347292 21 6 0 0.116430 0.841168 1.927211 22 1 0 0.960042 1.223143 2.566225 23 1 0 -0.845065 1.218599 2.364465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101345 0.000000 3 C 1.402293 2.170558 0.000000 4 H 2.170540 2.494889 1.101142 0.000000 5 C 2.397034 3.391467 1.382874 2.164311 0.000000 6 H 3.391802 4.293215 2.152819 2.493057 1.101008 7 C 1.383865 2.164767 2.399130 3.394346 2.736334 8 H 2.154654 2.493502 3.396340 4.299481 3.827814 9 C 3.101193 3.909193 2.757692 3.426171 2.217254 10 H 4.054781 4.941019 3.554445 4.204956 2.640163 11 C 2.733403 3.410345 3.063485 3.882210 2.923329 12 H 3.503786 4.181538 3.984122 4.891203 3.690622 13 C 3.418323 3.907773 2.923406 3.120066 2.867789 14 C 2.884887 3.080624 3.399032 3.909698 3.767724 15 O 3.373947 3.216554 4.203627 4.645624 4.792637 16 O 4.242585 4.655278 3.446338 3.291081 3.376020 17 O 3.362743 3.503699 3.378082 3.537622 3.763849 18 C 2.896766 3.996312 2.503081 3.490433 1.490856 19 H 3.542343 4.590814 3.047300 3.905028 2.119954 20 H 3.791979 4.885277 3.357975 4.283828 2.137516 21 C 2.497240 3.483452 2.893578 3.991187 2.530272 22 H 2.989182 3.849445 3.459537 4.493385 3.232381 23 H 3.374910 4.294068 3.831257 4.928847 3.316371 6 7 8 9 10 6 H 0.000000 7 C 3.824960 0.000000 8 H 4.907230 1.102144 0.000000 9 C 2.588137 2.985111 3.732542 0.000000 10 H 2.695821 3.804136 4.560210 1.091954 0.000000 11 C 3.657080 2.208754 2.620358 1.400403 2.223650 12 H 4.436142 2.582808 2.699879 2.200876 2.643050 13 C 2.981157 3.799877 4.485489 1.494577 2.192330 14 C 4.449188 2.824948 2.955466 2.330261 3.298384 15 O 5.555438 3.285906 3.020685 3.537564 4.491077 16 O 3.109430 4.841778 5.600262 2.509296 2.888253 17 O 4.144321 3.750896 4.135072 2.361906 3.258682 18 C 2.220159 2.522060 3.514282 2.680176 2.836815 19 H 2.594916 3.289167 4.248196 3.750544 3.811151 20 H 2.499423 3.260588 4.139780 2.549884 2.277910 21 C 3.524405 1.490491 2.218693 3.102883 3.533497 22 H 4.193846 2.118010 2.620125 4.196087 4.600467 23 H 4.203169 2.141170 2.485889 3.245496 3.488121 11 12 13 14 15 11 C 0.000000 12 H 1.093236 0.000000 13 C 2.322844 3.297599 0.000000 14 C 1.493081 2.222969 2.271808 0.000000 15 O 2.507393 2.928889 3.398892 1.220833 0.000000 16 O 3.530750 4.488133 1.220577 3.396934 4.426314 17 O 2.355751 3.279600 1.405580 1.402606 2.231288 18 C 3.007649 3.351090 3.856260 4.237199 5.186350 19 H 4.120767 4.425537 4.827990 5.302920 6.207068 20 H 3.061583 3.204553 3.896807 4.456937 5.496060 21 C 2.689169 2.762703 4.309486 3.840198 4.514868 22 H 3.772483 3.789807 5.339441 4.808572 5.344269 23 H 2.648227 2.275998 4.612928 3.948676 4.586619 16 17 18 19 20 16 O 0.000000 17 O 2.230856 0.000000 18 C 4.578869 4.641660 0.000000 19 H 5.408742 5.661104 1.124948 0.000000 20 H 4.598735 4.824049 1.122156 1.804858 0.000000 21 C 5.283087 4.664529 1.520847 2.168776 2.174122 22 H 6.257799 5.656285 2.159726 2.249320 2.920359 23 H 5.672587 4.923148 2.175423 2.877950 2.283334 21 22 23 21 C 0.000000 22 H 1.125134 0.000000 23 H 1.121658 1.816353 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 -0.867926 0.691672 1.443660 2 1 0 -0.371410 1.253805 2.250159 3 6 0 -0.843676 -0.710355 1.456205 4 1 0 -0.335588 -1.240687 2.276637 5 6 0 -1.287877 -1.393857 0.339132 6 1 0 -1.095956 -2.474165 0.247917 7 6 0 -1.348818 1.341736 0.320610 8 1 0 -1.217179 2.431497 0.221547 9 6 0 0.307837 -0.729303 -1.049493 10 1 0 0.106618 -1.380431 -1.902667 11 6 0 0.245201 0.669696 -1.052729 12 1 0 -0.067434 1.256823 -1.920315 13 6 0 1.506106 -1.102910 -0.238118 14 6 0 1.409912 1.166737 -0.261724 15 8 0 1.796575 2.266560 0.100650 16 8 0 1.995201 -2.155114 0.140646 17 8 0 2.175502 0.068389 0.156374 18 6 0 -2.325711 -0.810867 -0.558462 19 1 0 -3.320197 -1.230474 -0.241546 20 1 0 -2.141789 -1.165589 -1.607070 21 6 0 -2.393112 0.708283 -0.533645 22 1 0 -3.394193 1.014409 -0.121275 23 1 0 -2.312725 1.111144 -1.577368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454779 0.8660307 0.6602810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.8498111964 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=895364. SCF Done: E(RAM1) = -0.448658173391E-01 A.U. after 14 cycles Convg = 0.9267D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637620 0.001073830 -0.000980925 2 1 -0.000032824 0.000104802 -0.000039087 3 6 0.000498243 -0.001059432 -0.000896370 4 1 0.000056480 -0.000138671 0.000008768 5 6 -0.005970330 0.000399611 0.001712447 6 1 0.000267608 -0.000702674 0.001854551 7 6 -0.003171892 -0.001150361 0.002474628 8 1 -0.001125303 -0.000338492 0.000806575 9 6 -0.008227542 -0.001402092 -0.014926521 10 1 0.010182601 -0.001631696 0.010408513 11 6 -0.014379935 0.001950171 -0.006387770 12 1 0.009042370 0.004503776 0.005947004 13 6 0.005166023 -0.003436063 0.000460078 14 6 0.005980410 0.004230260 0.002516921 15 8 -0.002760603 0.000074991 0.000063164 16 8 -0.001902444 -0.000116109 0.000256314 17 8 0.002485408 -0.000964501 -0.005968184 18 6 0.001022449 -0.003787098 -0.000695955 19 1 0.000225526 0.000043818 0.000675509 20 1 0.000064508 -0.000280060 0.002125024 21 6 0.001894216 0.000762444 -0.002495506 22 1 -0.000781174 0.001436040 0.001094897 23 1 0.000828583 0.000427505 0.001985925 ------------------------------------------------------------------- Cartesian Forces: Max 0.014926521 RMS 0.004092729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005400591 RMS 0.000992591 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 17 18 19 Eigenvalues --- -0.05889 -0.00463 0.00132 0.00143 0.00265 Eigenvalues --- 0.00389 0.00464 0.00603 0.00785 0.00800 Eigenvalues --- 0.01002 0.01177 0.01375 0.01520 0.01715 Eigenvalues --- 0.01816 0.01927 0.01961 0.02029 0.02057 Eigenvalues --- 0.02302 0.02419 0.02656 0.03057 0.03205 Eigenvalues --- 0.03564 0.04237 0.04311 0.04623 0.05047 Eigenvalues --- 0.05255 0.05772 0.07426 0.08477 0.09367 Eigenvalues --- 0.09612 0.11290 0.11449 0.11607 0.13467 Eigenvalues --- 0.15896 0.18596 0.18887 0.20118 0.23448 Eigenvalues --- 0.25176 0.26213 0.26638 0.28712 0.29432 Eigenvalues --- 0.31234 0.34771 0.35410 0.35823 0.36421 Eigenvalues --- 0.41246 0.41337 0.41472 0.51513 0.54785 Eigenvalues --- 0.60070 0.92836 0.940941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42738 0.40756 0.27112 0.19290 0.17428 D24 R22 R17 D35 D7 1 0.15384 0.13711 0.13465 -0.12180 -0.11862 RFO step: Lambda0=8.079162768D-06 Lambda=-1.31751211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.01156893 RMS(Int)= 0.00023395 Iteration 2 RMS(Cart)= 0.00016885 RMS(Int)= 0.00011533 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08124 0.00007 0.00000 -0.00023 -0.00023 2.08101 R2 2.64995 0.00162 0.00000 -0.00308 -0.00317 2.64678 R3 2.61513 0.00126 0.00000 0.00566 0.00563 2.62075 R4 2.08086 0.00009 0.00000 -0.00011 -0.00011 2.08074 R5 2.61325 0.00111 0.00000 0.00692 0.00686 2.62012 R6 2.08060 0.00029 0.00000 0.00120 0.00121 2.08181 R7 4.19000 -0.00171 0.00000 -0.04251 -0.04245 4.14755 R8 2.81731 -0.00081 0.00000 -0.00587 -0.00561 2.81170 R9 4.89087 -0.00044 0.00000 -0.01936 -0.01934 4.87153 R10 2.08275 0.00041 0.00000 0.00167 0.00165 2.08440 R11 4.17394 -0.00133 0.00000 -0.02353 -0.02349 4.15045 R12 2.81662 -0.00103 0.00000 -0.00427 -0.00417 2.81245 R13 4.95176 -0.00136 0.00000 -0.02413 -0.02410 4.92766 R14 2.06349 -0.00008 0.00000 0.00106 0.00122 2.06471 R15 2.64638 0.00441 0.00000 0.00677 0.00683 2.65321 R16 2.82434 0.00060 0.00000 -0.00281 -0.00262 2.82172 R17 5.06480 0.00023 0.00000 0.00977 0.00972 5.07451 R18 4.81858 0.00161 0.00000 0.05447 0.05430 4.87288 R19 4.14290 0.00192 0.00000 0.02663 0.02643 4.16933 R20 2.06592 0.00099 0.00000 -0.00099 -0.00099 2.06493 R21 2.82151 0.00086 0.00000 -0.00473 -0.00469 2.81683 R22 5.08179 0.00040 0.00000 0.01204 0.01192 5.09371 R23 5.00442 0.00131 0.00000 0.02351 0.02345 5.02787 R24 2.30656 -0.00022 0.00000 0.00023 0.00023 2.30678 R25 2.65616 0.00428 0.00000 0.01656 0.01648 2.67264 R26 2.30704 -0.00011 0.00000 -0.00114 -0.00114 2.30590 R27 2.65054 0.00540 0.00000 0.03609 0.03604 2.68658 R28 2.12584 0.00058 0.00000 -0.00037 -0.00037 2.12547 R29 2.12057 0.00021 0.00000 -0.00427 -0.00403 2.11654 R30 2.87398 0.00278 0.00000 0.02683 0.02694 2.90092 R31 2.12619 0.00052 0.00000 -0.00035 -0.00035 2.12584 R32 2.11963 0.00043 0.00000 0.00035 0.00039 2.12001 A1 2.08974 0.00013 0.00000 0.00211 0.00210 2.09184 A2 2.10735 -0.00007 0.00000 -0.00107 -0.00108 2.10626 A3 2.07479 -0.00004 0.00000 -0.00112 -0.00110 2.07368 A4 2.08998 0.00017 0.00000 0.00196 0.00195 2.09193 A5 2.07303 -0.00003 0.00000 -0.00054 -0.00054 2.07249 A6 2.10835 -0.00011 0.00000 -0.00160 -0.00159 2.10675 A7 2.08967 -0.00016 0.00000 -0.00182 -0.00199 2.08768 A8 1.69773 -0.00069 0.00000 -0.00830 -0.00832 1.68941 A9 2.11376 -0.00021 0.00000 -0.00079 -0.00085 2.11291 A10 2.04335 0.00017 0.00000 -0.00383 -0.00390 2.03945 A11 2.08967 0.00009 0.00000 0.00034 0.00031 2.08998 A12 1.68190 -0.00045 0.00000 -0.00303 -0.00301 1.67889 A13 2.10476 -0.00013 0.00000 -0.00073 -0.00077 2.10399 A14 2.04024 -0.00004 0.00000 -0.00272 -0.00270 2.03754 A15 1.74974 -0.00227 0.00000 -0.05286 -0.05299 1.69676 A16 1.84281 0.00034 0.00000 0.01186 0.01182 1.85463 A17 1.73360 -0.00020 0.00000 0.00552 0.00548 1.73908 A18 0.92013 -0.00026 0.00000 -0.00513 -0.00523 0.91490 A19 1.46029 -0.00199 0.00000 -0.04490 -0.04475 1.41554 A20 2.27891 0.00042 0.00000 0.01348 0.01340 2.29231 A21 1.56499 -0.00028 0.00000 0.00086 0.00075 1.56574 A22 0.86936 -0.00005 0.00000 -0.00134 -0.00132 0.86804 A23 1.01596 -0.00013 0.00000 -0.00389 -0.00388 1.01208 A24 2.19648 0.00007 0.00000 -0.00381 -0.00446 2.19202 A25 2.00738 0.00114 0.00000 0.02220 0.02200 2.02938 A26 1.51470 -0.00202 0.00000 -0.05420 -0.05428 1.46042 A27 1.10414 -0.00191 0.00000 -0.04996 -0.05001 1.05413 A28 1.86172 0.00042 0.00000 0.01067 0.01053 1.87225 A29 1.55767 0.00010 0.00000 0.00824 0.00822 1.56590 A30 1.69860 -0.00010 0.00000 0.00256 0.00258 1.70118 A31 2.31955 -0.00043 0.00000 0.00348 0.00334 2.32289 A32 2.57954 -0.00039 0.00000 -0.00347 -0.00359 2.57595 A33 1.91219 -0.00057 0.00000 -0.00905 -0.00902 1.90317 A34 1.69476 -0.00176 0.00000 -0.03417 -0.03400 1.66077 A35 1.70346 -0.00024 0.00000 0.00224 0.00231 1.70577 A36 0.89616 -0.00027 0.00000 -0.00233 -0.00235 0.89381 A37 2.33993 -0.00033 0.00000 -0.00639 -0.00637 2.33357 A38 1.43562 -0.00185 0.00000 -0.03054 -0.03038 1.40524 A39 1.52467 -0.00029 0.00000 -0.00047 -0.00042 1.52425 A40 0.86183 -0.00006 0.00000 -0.00039 -0.00039 0.86145 A41 0.98268 -0.00016 0.00000 -0.00018 -0.00018 0.98250 A42 2.15453 0.00113 0.00000 0.01495 0.01436 2.16889 A43 1.87177 0.00024 0.00000 0.00129 0.00125 1.87302 A44 1.62860 -0.00043 0.00000 -0.00447 -0.00446 1.62414 A45 1.78256 -0.00033 0.00000 -0.00363 -0.00363 1.77893 A46 2.05412 0.00038 0.00000 0.01291 0.01243 2.06655 A47 1.43530 -0.00126 0.00000 -0.03335 -0.03307 1.40223 A48 1.02047 -0.00118 0.00000 -0.03065 -0.03031 0.99016 A49 2.28933 -0.00056 0.00000 -0.00036 -0.00031 2.28902 A50 2.50300 -0.00039 0.00000 -0.00055 -0.00051 2.50249 A51 2.35353 -0.00044 0.00000 -0.00288 -0.00288 2.35065 A52 1.90274 0.00024 0.00000 -0.00348 -0.00350 1.89924 A53 2.02689 0.00021 0.00000 0.00640 0.00640 2.03329 A54 2.35212 -0.00011 0.00000 0.00126 0.00124 2.35335 A55 1.89972 -0.00009 0.00000 -0.00250 -0.00248 1.89724 A56 2.03097 0.00020 0.00000 0.00145 0.00143 2.03240 A57 1.88488 -0.00080 0.00000 -0.00375 -0.00390 1.88098 A58 1.87542 0.00059 0.00000 0.01080 0.01092 1.88634 A59 1.90170 -0.00009 0.00000 0.00377 0.00383 1.90553 A60 1.99504 0.00015 0.00000 -0.00604 -0.00620 1.98885 A61 2.76962 0.00010 0.00000 0.00284 0.00260 2.77222 A62 1.58694 0.00000 0.00000 -0.00730 -0.00729 1.57965 A63 1.86527 -0.00042 0.00000 -0.00506 -0.00517 1.86010 A64 1.90584 -0.00012 0.00000 -0.00013 -0.00014 1.90570 A65 1.91587 -0.00014 0.00000 -0.00311 -0.00304 1.91283 A66 1.98540 0.00008 0.00000 -0.00285 -0.00286 1.98254 A67 1.87308 0.00017 0.00000 0.00865 0.00865 1.88173 A68 1.90758 -0.00005 0.00000 0.00137 0.00136 1.90895 A69 1.50980 0.00033 0.00000 0.00338 0.00334 1.51314 A70 2.81633 -0.00045 0.00000 -0.00542 -0.00545 2.81089 A71 1.89356 0.00007 0.00000 0.00450 0.00455 1.89811 A72 1.91814 0.00006 0.00000 -0.00289 -0.00290 1.91525 A73 1.88293 -0.00034 0.00000 -0.00894 -0.00901 1.87392 D1 0.00880 0.00008 0.00000 -0.00058 -0.00059 0.00821 D2 -2.96951 -0.00013 0.00000 0.00083 0.00085 -2.96866 D3 2.99058 0.00020 0.00000 -0.00127 -0.00131 2.98927 D4 0.01227 -0.00002 0.00000 0.00015 0.00013 0.01240 D5 0.02063 0.00004 0.00000 0.00093 0.00094 0.02156 D6 1.84170 -0.00046 0.00000 -0.00334 -0.00333 1.83837 D7 -2.78127 0.00031 0.00000 0.01199 0.01200 -2.76927 D8 -2.95949 -0.00009 0.00000 0.00132 0.00137 -2.95812 D9 -1.13842 -0.00060 0.00000 -0.00295 -0.00291 -1.14132 D10 0.52180 0.00018 0.00000 0.01238 0.01243 0.53423 D11 2.93251 0.00062 0.00000 0.00841 0.00836 2.94087 D12 1.15177 0.00045 0.00000 0.00160 0.00159 1.15336 D13 -0.50407 -0.00016 0.00000 -0.01768 -0.01774 -0.52181 D14 -0.04403 0.00038 0.00000 0.00950 0.00947 -0.03455 D15 -1.82477 0.00020 0.00000 0.00269 0.00270 -1.82207 D16 2.80258 -0.00040 0.00000 -0.01659 -0.01663 2.78595 D17 2.97459 0.00047 0.00000 0.01813 0.01806 2.99265 D18 -1.00584 -0.00050 0.00000 -0.00881 -0.00885 -1.01469 D19 0.91996 -0.00003 0.00000 0.00795 0.00793 0.92789 D20 -2.53058 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-1.79870 D57 2.49142 0.00228 0.00000 0.03742 0.03751 2.52892 D58 0.01276 -0.00027 0.00000 -0.00797 -0.00801 0.00475 D59 -2.34523 0.00047 0.00000 -0.00586 -0.00594 -2.35117 D60 -2.74349 0.00051 0.00000 -0.00383 -0.00393 -2.74742 D61 0.53742 -0.00018 0.00000 0.00280 0.00277 0.54019 D62 0.56217 -0.00023 0.00000 0.00502 0.00500 0.56718 D63 -1.43612 0.00197 0.00000 0.04756 0.04773 -1.38839 D64 2.36841 -0.00059 0.00000 0.00217 0.00222 2.37063 D65 0.01042 0.00016 0.00000 0.00428 0.00429 0.01470 D66 -0.38784 0.00020 0.00000 0.00631 0.00629 -0.38154 D67 0.94431 -0.00012 0.00000 0.00202 0.00193 0.94625 D68 0.96907 -0.00017 0.00000 0.00424 0.00417 0.97323 D69 -1.02923 0.00203 0.00000 0.04678 0.04689 -0.98233 D70 2.77531 -0.00052 0.00000 0.00139 0.00138 2.77668 D71 0.41731 0.00022 0.00000 0.00350 0.00345 0.42076 D72 0.01905 0.00026 0.00000 0.00553 0.00546 0.02451 D73 1.16116 -0.00005 0.00000 0.00741 0.00725 1.16841 D74 -1.97152 -0.00020 0.00000 0.00237 0.00231 -1.96921 D75 0.75711 -0.00009 0.00000 0.00757 0.00748 0.76459 D76 -2.37556 -0.00025 0.00000 0.00252 0.00254 -2.37302 D77 -0.68895 0.00231 0.00000 0.05822 0.05861 -0.63034 D78 2.46156 0.00216 0.00000 0.05317 0.05366 2.51522 D79 3.07186 0.00036 0.00000 0.02529 0.02523 3.09709 D80 -0.06081 0.00021 0.00000 0.02024 0.02028 -0.04053 D81 1.23851 0.00002 0.00000 0.00005 -0.00003 1.23848 D82 -1.89416 -0.00013 0.00000 -0.00500 -0.00498 -1.89914 D83 0.68995 0.00037 0.00000 -0.00258 -0.00240 0.68754 D84 -2.44273 0.00022 0.00000 -0.00763 -0.00735 -2.45007 D85 -0.21928 0.00070 0.00000 0.04485 0.04481 -0.17447 D86 2.59272 0.00046 0.00000 0.00706 0.00704 2.59976 D87 1.25420 -0.00020 0.00000 0.03173 0.03188 1.28609 D88 -2.21698 -0.00044 0.00000 -0.00605 -0.00589 -2.22287 D89 -2.83039 -0.00002 0.00000 0.03035 0.03038 -2.80001 D90 -0.01839 -0.00026 0.00000 -0.00744 -0.00740 -0.02579 D91 -0.87044 0.00051 0.00000 0.05495 0.05492 -0.81552 D92 1.94156 0.00026 0.00000 0.01717 0.01715 1.95871 D93 -1.09358 -0.00045 0.00000 -0.02421 -0.02420 -1.11778 D94 2.01616 -0.00039 0.00000 -0.01545 -0.01540 2.00076 D95 -0.70355 -0.00022 0.00000 -0.02240 -0.02239 -0.72594 D96 2.40619 -0.00016 0.00000 -0.01364 -0.01359 2.39260 D97 -3.07053 0.00019 0.00000 -0.01565 -0.01569 -3.08622 D98 0.03920 0.00025 0.00000 -0.00690 -0.00689 0.03231 D99 0.68974 -0.00253 0.00000 -0.05924 -0.05926 0.63047 D100 -2.48371 -0.00247 0.00000 -0.05049 -0.05046 -2.53417 D101 -1.14025 -0.00056 0.00000 -0.02116 -0.02119 -1.16144 D102 1.96948 -0.00050 0.00000 -0.01240 -0.01239 1.95710 D103 -0.59324 -0.00096 0.00000 -0.02368 -0.02365 -0.61689 D104 2.51650 -0.00090 0.00000 -0.01492 -0.01485 2.50164 D105 -2.64077 -0.00041 0.00000 -0.00301 -0.00300 -2.64377 D106 -0.12011 -0.00027 0.00000 0.01501 0.01494 -0.10517 D107 -0.01839 -0.00026 0.00000 -0.00742 -0.00738 -0.02577 D108 2.50227 -0.00013 0.00000 0.01060 0.01056 2.51283 D109 2.13391 0.00096 0.00000 0.00890 0.00900 2.14291 D110 -1.62862 0.00110 0.00000 0.02693 0.02694 -1.60168 D111 -2.05044 0.00011 0.00000 -0.00459 -0.00453 -2.05497 D112 0.47022 0.00025 0.00000 0.01344 0.01341 0.48364 D113 0.08556 -0.00010 0.00000 -0.02521 -0.02506 0.06050 D114 -3.04899 -0.00022 0.00000 -0.02915 -0.02895 -3.07794 D115 -0.07739 -0.00006 0.00000 0.01992 0.01984 -0.05755 D116 3.03896 -0.00002 0.00000 0.02687 0.02682 3.06578 D117 0.06406 -0.00013 0.00000 -0.00810 -0.00807 0.05599 D118 0.92526 -0.00067 0.00000 -0.01881 -0.01876 0.90650 D119 -2.01901 -0.00044 0.00000 -0.02033 -0.02036 -2.03937 D120 2.20923 -0.00010 0.00000 -0.01054 -0.01051 2.19871 D121 -0.85161 0.00069 0.00000 0.01459 0.01455 -0.83706 D122 0.00959 0.00015 0.00000 0.00388 0.00386 0.01345 D123 -2.93468 0.00039 0.00000 0.00235 0.00226 -2.93242 D124 1.29356 0.00072 0.00000 0.01215 0.01211 1.30566 D125 2.16510 0.00064 0.00000 0.00164 0.00171 2.16680 D126 3.02630 0.00010 0.00000 -0.00907 -0.00898 3.01732 D127 0.08202 0.00034 0.00000 -0.01059 -0.01058 0.07144 D128 -1.97292 0.00067 0.00000 -0.00080 -0.00074 -1.97366 D129 -2.07859 -0.00002 0.00000 -0.00631 -0.00634 -2.08493 D130 -1.21739 -0.00056 0.00000 -0.01702 -0.01703 -1.23442 D131 2.12152 -0.00033 0.00000 -0.01855 -0.01863 2.10289 D132 0.06658 0.00001 0.00000 -0.00876 -0.00878 0.05779 Item Value Threshold Converged? Maximum Force 0.005401 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.091697 0.001800 NO RMS Displacement 0.011595 0.001200 NO Predicted change in Energy=-3.674126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046452 0.750914 -0.386114 2 1 0 1.466046 1.293142 -1.247867 3 6 0 1.112643 -0.647464 -0.342824 4 1 0 1.590880 -1.199400 -1.166861 5 6 0 0.400813 -1.318595 0.639664 6 1 0 0.285366 -2.412390 0.577132 7 6 0 0.283786 1.413690 0.563833 8 1 0 0.077542 2.490799 0.445746 9 6 0 -1.602522 -0.784905 -0.080707 10 1 0 -2.167609 -1.437194 0.589342 11 6 0 -1.655445 0.618069 -0.092062 12 1 0 -2.247786 1.217089 0.603879 13 6 0 -1.486433 -1.235680 -1.499490 14 6 0 -1.579734 1.053402 -1.515665 15 8 0 -1.536077 2.132137 -2.084338 16 8 0 -1.367938 -2.319292 -2.048892 17 8 0 -1.525506 -0.101304 -2.343237 18 6 0 0.137774 -0.689553 1.962136 19 1 0 0.936618 -1.031382 2.676327 20 1 0 -0.835197 -1.071668 2.364340 21 6 0 0.113959 0.844998 1.928655 22 1 0 0.952206 1.233808 2.570273 23 1 0 -0.847080 1.218693 2.370617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101222 0.000000 3 C 1.400613 2.170242 0.000000 4 H 2.170183 2.496981 1.101081 0.000000 5 C 2.398320 3.393916 1.386507 2.166564 0.000000 6 H 3.393168 4.295998 2.155382 2.493436 1.101647 7 C 1.386842 2.166686 2.399456 3.395885 2.735841 8 H 2.158235 2.496128 3.397348 4.302123 3.828001 9 C 3.077186 3.885441 2.731248 3.398434 2.194791 10 H 4.008680 4.902400 3.500380 4.155362 2.571651 11 C 2.721096 3.396369 3.053976 3.872598 2.917925 12 H 3.471226 4.150578 3.957940 4.869322 3.666886 13 C 3.406122 3.895561 2.905008 3.095451 2.853866 14 C 2.874759 3.066915 3.393729 3.905070 3.767543 15 O 3.385439 3.227435 4.216013 4.660339 4.804090 16 O 4.245030 4.660772 3.443684 3.284318 3.370194 17 O 3.342391 3.477600 3.355558 3.507355 3.753691 18 C 2.900848 3.999939 2.502995 3.487418 1.487890 19 H 3.545023 4.591624 3.048549 3.902099 2.125458 20 H 3.798342 4.892452 3.361959 4.286204 2.136165 21 C 2.497308 3.481273 2.895588 3.992878 2.534742 22 H 2.997047 3.853017 3.471463 4.504949 3.247467 23 H 3.376957 4.295290 3.832208 4.929966 3.315307 6 7 8 9 10 6 H 0.000000 7 C 3.826103 0.000000 8 H 4.909350 1.103016 0.000000 9 C 2.577902 2.967728 3.718871 0.000000 10 H 2.639742 3.759990 4.526638 1.092598 0.000000 11 C 3.660362 2.196321 2.607604 1.404018 2.225024 12 H 4.426137 2.539510 2.656030 2.212013 2.655534 13 C 2.972587 3.796069 4.485154 1.493191 2.206315 14 C 4.457590 2.815462 2.942755 2.332166 3.313566 15 O 5.572593 3.292548 3.022206 3.539504 4.504167 16 O 3.104527 4.846616 5.607995 2.506617 2.894452 17 O 4.141126 3.744303 4.131245 2.364801 3.285866 18 C 2.215443 2.529862 3.523876 2.685317 2.785376 19 H 2.595752 3.296543 4.256673 3.756224 3.762501 20 H 2.499462 3.266642 4.147923 2.578619 2.249344 21 C 3.530803 1.488284 2.215627 3.104904 3.493954 22 H 4.208568 2.122485 2.618907 4.198753 4.559778 23 H 4.205209 2.140408 2.485619 3.254856 3.459837 11 12 13 14 15 11 C 0.000000 12 H 1.092715 0.000000 13 C 2.333625 3.319622 0.000000 14 C 1.490602 2.228352 2.291039 0.000000 15 O 2.505158 2.927516 3.418582 1.220231 0.000000 16 O 3.541178 4.507474 1.220697 3.421148 4.454745 17 O 2.366891 3.308374 1.414300 1.421676 2.248422 18 C 3.024109 3.342311 3.862532 4.252390 5.209382 19 H 4.135632 4.414872 4.832221 5.315181 6.227841 20 H 3.092237 3.214505 3.921758 4.486056 5.526874 21 C 2.695475 2.733373 4.317714 3.843874 4.525865 22 H 3.777168 3.755920 5.348672 4.810213 5.353872 23 H 2.660637 2.254628 4.627142 3.958193 4.599534 16 17 18 19 20 16 O 0.000000 17 O 2.242975 0.000000 18 C 4.583838 4.652824 0.000000 19 H 5.412706 5.667726 1.124752 0.000000 20 H 4.617034 4.855864 1.120023 1.799524 0.000000 21 C 5.294302 4.672515 1.535101 2.180959 2.182734 22 H 6.272501 5.662522 2.175418 2.267725 2.924455 23 H 5.685129 4.941970 2.185908 2.887538 2.290400 21 22 23 21 C 0.000000 22 H 1.124946 0.000000 23 H 1.121862 1.810392 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 -0.852287 0.686289 1.442732 2 1 0 -0.350625 1.245013 2.248246 3 6 0 -0.831228 -0.714157 1.447854 4 1 0 -0.319820 -1.251743 2.261391 5 6 0 -1.283686 -1.391929 0.326111 6 1 0 -1.100696 -2.474308 0.233389 7 6 0 -1.338522 1.343360 0.322391 8 1 0 -1.204250 2.433945 0.226262 9 6 0 0.300435 -0.723241 -1.037900 10 1 0 0.044158 -1.375490 -1.876149 11 6 0 0.244849 0.679644 -1.047371 12 1 0 -0.102087 1.275948 -1.894769 13 6 0 1.499843 -1.114022 -0.238944 14 6 0 1.410569 1.175165 -0.261592 15 8 0 1.810410 2.275099 0.083717 16 8 0 1.987171 -2.176033 0.114248 17 8 0 2.175180 0.058270 0.173239 18 6 0 -2.338375 -0.811320 -0.548154 19 1 0 -3.331039 -1.226206 -0.220198 20 1 0 -2.177830 -1.160750 -1.600093 21 6 0 -2.397885 0.722340 -0.518485 22 1 0 -3.395100 1.037643 -0.104180 23 1 0 -2.327081 1.124488 -1.563396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413112 0.8681200 0.6575710 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6117581276 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=895364. SCF Done: E(RAM1) = -0.474340032612E-01 A.U. after 14 cycles Convg = 0.8990D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946343 0.000267444 -0.000454823 2 1 -0.000011990 0.000089218 -0.000020574 3 6 0.000616225 -0.000046280 -0.000372123 4 1 0.000047965 -0.000131683 0.000025772 5 6 -0.004738549 0.000324499 -0.000301714 6 1 0.000137792 -0.000530512 0.001369572 7 6 -0.002934715 -0.001242723 0.000903659 8 1 -0.000769192 -0.000716043 0.000584939 9 6 -0.006445733 -0.001269636 -0.010407427 10 1 0.007967207 -0.000992207 0.007387138 11 6 -0.009413838 0.000040431 -0.007239658 12 1 0.006767374 0.003103538 0.004437725 13 6 0.003307159 0.007004394 -0.003054144 14 6 0.004525570 -0.008812646 -0.004572710 15 8 -0.002068254 -0.002378239 -0.000475399 16 8 -0.001523425 0.001901182 -0.000017427 17 8 0.001798418 0.003881172 0.008092863 18 6 0.001079411 0.006885561 0.000588434 19 1 0.000571986 0.000606151 -0.000176079 20 1 -0.001139084 -0.000259456 0.002160177 21 6 0.000972620 -0.007860103 -0.000365041 22 1 -0.000382532 0.000327091 0.000271867 23 1 0.000689243 -0.000191154 0.001634972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010407427 RMS 0.003683001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009285600 RMS 0.001104708 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 18 19 20 Eigenvalues --- -0.05910 -0.00524 0.00103 0.00144 0.00276 Eigenvalues --- 0.00366 0.00489 0.00604 0.00780 0.00802 Eigenvalues --- 0.00999 0.01146 0.01376 0.01518 0.01711 Eigenvalues --- 0.01828 0.01928 0.01968 0.02027 0.02059 Eigenvalues --- 0.02300 0.02435 0.02650 0.03072 0.03200 Eigenvalues --- 0.03570 0.04253 0.04382 0.04624 0.05038 Eigenvalues --- 0.05308 0.05744 0.07543 0.08645 0.09362 Eigenvalues --- 0.09925 0.11288 0.11448 0.11607 0.13532 Eigenvalues --- 0.16003 0.18728 0.18873 0.20105 0.23484 Eigenvalues --- 0.25232 0.26311 0.26856 0.28699 0.29420 Eigenvalues --- 0.31305 0.34768 0.35406 0.35823 0.36873 Eigenvalues --- 0.41245 0.41338 0.41660 0.51570 0.54783 Eigenvalues --- 0.60097 0.92843 0.941471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43002 0.41721 0.27603 0.19762 0.17509 D24 R22 R17 D35 D7 1 0.15340 0.13267 0.13100 -0.12574 -0.12186 RFO step: Lambda0=8.737817520D-05 Lambda=-1.23978981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.01244931 RMS(Int)= 0.00030718 Iteration 2 RMS(Cart)= 0.00021357 RMS(Int)= 0.00012201 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08101 0.00006 0.00000 -0.00035 -0.00035 2.08066 R2 2.64678 -0.00090 0.00000 0.00168 0.00165 2.64842 R3 2.62075 0.00019 0.00000 -0.00227 -0.00230 2.61845 R4 2.08074 0.00007 0.00000 -0.00028 -0.00028 2.08046 R5 2.62012 0.00011 0.00000 -0.00196 -0.00196 2.61816 R6 2.08181 -0.00019 0.00000 -0.00056 -0.00059 2.08122 R7 4.14755 -0.00125 0.00000 -0.00632 -0.00642 4.14114 R8 2.81170 0.00072 0.00000 0.00696 0.00701 2.81872 R9 4.87153 -0.00003 0.00000 -0.00243 -0.00231 4.86921 R10 2.08440 -0.00024 0.00000 -0.00214 -0.00213 2.08227 R11 4.15045 -0.00099 0.00000 0.00887 0.00878 4.15923 R12 2.81245 0.00042 0.00000 0.00402 0.00405 2.81650 R13 4.92766 -0.00101 0.00000 -0.00607 -0.00611 4.92154 R14 2.06471 0.00035 0.00000 -0.00063 -0.00046 2.06425 R15 2.65321 -0.00303 0.00000 -0.00155 -0.00163 2.65158 R16 2.82172 -0.00196 0.00000 -0.00150 -0.00132 2.82040 R17 5.07451 -0.00003 0.00000 0.01849 0.01839 5.09290 R18 4.87288 0.00116 0.00000 0.05165 0.05177 4.92466 R19 4.16933 0.00083 0.00000 0.03221 0.03200 4.20133 R20 2.06493 0.00086 0.00000 -0.00072 -0.00072 2.06421 R21 2.81683 -0.00086 0.00000 0.00118 0.00120 2.81803 R22 5.09371 0.00018 0.00000 0.02094 0.02092 5.11463 R23 5.02787 0.00093 0.00000 0.02984 0.02989 5.05777 R24 2.30678 -0.00183 0.00000 -0.00116 -0.00116 2.30562 R25 2.67264 -0.00497 0.00000 -0.00729 -0.00732 2.66532 R26 2.30590 -0.00195 0.00000 0.00134 0.00134 2.30724 R27 2.68658 -0.00929 0.00000 -0.04316 -0.04319 2.64339 R28 2.12547 0.00011 0.00000 0.00108 0.00108 2.12656 R29 2.11654 0.00129 0.00000 0.00858 0.00863 2.12516 R30 2.90092 -0.00559 0.00000 -0.03505 -0.03489 2.86603 R31 2.12584 -0.00002 0.00000 0.00112 0.00112 2.12696 R32 2.12001 0.00019 0.00000 0.00110 0.00109 2.12111 A1 2.09184 0.00032 0.00000 0.00101 0.00099 2.09283 A2 2.10626 0.00016 0.00000 0.00199 0.00198 2.10824 A3 2.07368 -0.00048 0.00000 -0.00332 -0.00330 2.07039 A4 2.09193 0.00030 0.00000 0.00126 0.00124 2.09317 A5 2.07249 -0.00036 0.00000 -0.00299 -0.00294 2.06955 A6 2.10675 0.00007 0.00000 0.00144 0.00141 2.10816 A7 2.08768 -0.00028 0.00000 0.00425 0.00416 2.09184 A8 1.68941 -0.00018 0.00000 0.00346 0.00340 1.69281 A9 2.11291 -0.00031 0.00000 -0.00590 -0.00597 2.10694 A10 2.03945 0.00035 0.00000 -0.00285 -0.00282 2.03663 A11 2.08998 -0.00038 0.00000 0.00273 0.00276 2.09274 A12 1.67889 0.00007 0.00000 0.00550 0.00548 1.68437 A13 2.10399 -0.00015 0.00000 -0.00347 -0.00354 2.10045 A14 2.03754 0.00039 0.00000 -0.00039 -0.00035 2.03719 A15 1.69676 -0.00195 0.00000 -0.05526 -0.05511 1.64164 A16 1.85463 0.00057 0.00000 0.00540 0.00547 1.86010 A17 1.73908 0.00035 0.00000 0.01285 0.01293 1.75201 A18 0.91490 0.00023 0.00000 -0.00256 -0.00262 0.91228 A19 1.41554 -0.00176 0.00000 -0.05107 -0.05090 1.36464 A20 2.29231 0.00050 0.00000 0.00545 0.00547 2.29777 A21 1.56574 0.00089 0.00000 0.01710 0.01714 1.58288 A22 0.86804 0.00021 0.00000 -0.00119 -0.00118 0.86686 A23 1.01208 0.00022 0.00000 -0.00359 -0.00363 1.00845 A24 2.19202 0.00033 0.00000 0.01096 0.01017 2.20219 A25 2.02938 0.00184 0.00000 0.02718 0.02708 2.05646 A26 1.46042 -0.00156 0.00000 -0.04941 -0.04921 1.41121 A27 1.05413 -0.00167 0.00000 -0.04565 -0.04526 1.00887 A28 1.87225 -0.00133 0.00000 -0.00995 -0.01002 1.86223 A29 1.56590 0.00008 0.00000 0.00137 0.00145 1.56734 A30 1.70118 0.00002 0.00000 -0.00057 -0.00048 1.70070 A31 2.32289 0.00039 0.00000 0.01105 0.01107 2.33396 A32 2.57595 0.00118 0.00000 0.01393 0.01390 2.58985 A33 1.90317 -0.00032 0.00000 -0.00909 -0.00908 1.89408 A34 1.66077 -0.00144 0.00000 -0.03953 -0.03938 1.62138 A35 1.70577 0.00043 0.00000 0.01248 0.01246 1.71823 A36 0.89381 0.00002 0.00000 -0.00310 -0.00310 0.89070 A37 2.33357 -0.00027 0.00000 -0.00837 -0.00838 2.32519 A38 1.40524 -0.00146 0.00000 -0.03518 -0.03509 1.37016 A39 1.52425 0.00070 0.00000 0.01220 0.01220 1.53645 A40 0.86145 0.00021 0.00000 -0.00125 -0.00124 0.86021 A41 0.98250 0.00020 0.00000 -0.00219 -0.00220 0.98030 A42 2.16889 0.00087 0.00000 0.01242 0.01167 2.18056 A43 1.87302 -0.00077 0.00000 -0.00195 -0.00193 1.87109 A44 1.62414 -0.00058 0.00000 -0.00820 -0.00820 1.61594 A45 1.77893 -0.00060 0.00000 -0.00752 -0.00751 1.77142 A46 2.06655 0.00084 0.00000 0.01499 0.01479 2.08135 A47 1.40223 -0.00093 0.00000 -0.03703 -0.03673 1.36550 A48 0.99016 -0.00081 0.00000 -0.03367 -0.03329 0.95686 A49 2.28902 0.00043 0.00000 0.01049 0.01048 2.29949 A50 2.50249 0.00100 0.00000 0.00999 0.00998 2.51247 A51 2.35065 0.00087 0.00000 0.00378 0.00380 2.35445 A52 1.89924 0.00024 0.00000 0.00248 0.00245 1.90169 A53 2.03329 -0.00111 0.00000 -0.00626 -0.00625 2.02704 A54 2.35335 0.00139 0.00000 -0.00221 -0.00222 2.35113 A55 1.89724 0.00058 0.00000 0.00610 0.00609 1.90333 A56 2.03240 -0.00197 0.00000 -0.00372 -0.00373 2.02866 A57 1.88098 0.00127 0.00000 0.00449 0.00441 1.88540 A58 1.88634 0.00025 0.00000 -0.00983 -0.00983 1.87651 A59 1.90553 -0.00026 0.00000 0.00393 0.00392 1.90945 A60 1.98885 0.00048 0.00000 0.00285 0.00277 1.99162 A61 2.77222 0.00015 0.00000 -0.00900 -0.00916 2.76306 A62 1.57965 0.00006 0.00000 0.00023 0.00015 1.57979 A63 1.86010 -0.00011 0.00000 -0.00003 0.00027 1.86037 A64 1.90570 -0.00030 0.00000 0.00223 0.00199 1.90769 A65 1.91283 -0.00011 0.00000 0.00054 0.00057 1.91339 A66 1.98254 0.00047 0.00000 0.00347 0.00350 1.98604 A67 1.88173 -0.00001 0.00000 -0.00738 -0.00741 1.87432 A68 1.90895 -0.00008 0.00000 0.00238 0.00235 1.91130 A69 1.51314 0.00045 0.00000 0.00652 0.00653 1.51967 A70 2.81089 -0.00034 0.00000 -0.01193 -0.01200 2.79889 A71 1.89811 -0.00023 0.00000 0.00479 0.00487 1.90298 A72 1.91525 -0.00009 0.00000 0.00150 0.00149 1.91674 A73 1.87392 -0.00008 0.00000 -0.00544 -0.00552 1.86840 D1 0.00821 0.00003 0.00000 -0.00015 -0.00013 0.00808 D2 -2.96866 -0.00005 0.00000 0.00170 0.00169 -2.96697 D3 2.98927 0.00000 0.00000 -0.00221 -0.00219 2.98708 D4 0.01240 -0.00008 0.00000 -0.00036 -0.00037 0.01203 D5 0.02156 -0.00014 0.00000 0.00183 0.00182 0.02338 D6 1.83837 -0.00017 0.00000 -0.00289 -0.00286 1.83550 D7 -2.76927 0.00024 0.00000 0.00558 0.00558 -2.76369 D8 -2.95812 -0.00012 0.00000 0.00401 0.00399 -2.95413 D9 -1.14132 -0.00015 0.00000 -0.00071 -0.00069 -1.14201 D10 0.53423 0.00026 0.00000 0.00776 0.00776 0.54198 D11 2.94087 0.00055 0.00000 0.00572 0.00581 2.94668 D12 1.15336 -0.00008 0.00000 0.00016 0.00012 1.15348 D13 -0.52181 -0.00022 0.00000 -0.01105 -0.01097 -0.53278 D14 -0.03455 0.00045 0.00000 0.00761 0.00767 -0.02688 D15 -1.82207 -0.00018 0.00000 0.00205 0.00198 -1.82009 D16 2.78595 -0.00032 0.00000 -0.00916 -0.00911 2.77684 D17 2.99265 -0.00006 0.00000 0.00887 0.00875 3.00140 D18 -1.01469 -0.00041 0.00000 -0.00372 -0.00371 -1.01839 D19 0.92789 -0.00155 0.00000 -0.00802 -0.00796 0.91993 D20 -2.53186 -0.00007 0.00000 0.00213 0.00212 -2.52973 D21 -1.65971 0.00044 0.00000 0.01845 0.01878 -1.64093 D22 2.60677 0.00056 0.00000 0.02174 0.02172 2.62850 D23 0.46186 0.00056 0.00000 0.01608 0.01604 0.47791 D24 1.16929 -0.00042 0.00000 0.00340 0.00377 1.17306 D25 -0.84741 -0.00029 0.00000 0.00669 0.00671 -0.84070 D26 -2.99232 -0.00030 0.00000 0.00103 0.00103 -2.99129 D27 0.97426 0.00049 0.00000 0.00054 0.00050 0.97476 D28 -3.05757 0.00060 0.00000 -0.00948 -0.00915 -3.06672 D29 -0.96979 0.00123 0.00000 -0.00005 -0.00003 -0.96982 D30 2.54809 -0.00005 0.00000 -0.00321 -0.00321 2.54488 D31 -0.54533 -0.00037 0.00000 -0.00513 -0.00512 -0.55044 D32 1.55929 -0.00038 0.00000 -0.00203 -0.00195 1.55735 D33 -2.69152 -0.00052 0.00000 -0.01130 -0.01131 -2.70283 D34 2.93687 0.00013 0.00000 -0.00211 -0.00210 2.93477 D35 -1.24169 0.00013 0.00000 0.00098 0.00107 -1.24063 D36 0.79068 -0.00002 0.00000 -0.00828 -0.00830 0.78238 D37 0.02205 -0.00002 0.00000 0.00184 0.00187 0.02393 D38 0.04904 -0.00009 0.00000 -0.00011 -0.00006 0.04899 D39 -1.90653 0.00168 0.00000 0.05571 0.05590 -1.85062 D40 1.85249 0.00000 0.00000 0.01139 0.01140 1.86389 D41 -0.50343 0.00010 0.00000 0.00449 0.00448 -0.49895 D42 -0.89968 0.00013 0.00000 0.00721 0.00719 -0.89249 D43 0.01486 0.00011 0.00000 0.00706 0.00708 0.02194 D44 0.04185 0.00004 0.00000 0.00511 0.00515 0.04700 D45 -1.91372 0.00181 0.00000 0.06093 0.06111 -1.85261 D46 1.84530 0.00013 0.00000 0.01661 0.01661 1.86191 D47 -0.51062 0.00023 0.00000 0.00971 0.00969 -0.50093 D48 -0.90687 0.00026 0.00000 0.01243 0.01240 -0.89448 D49 1.97156 -0.00198 0.00000 -0.06239 -0.06253 1.90903 D50 1.99855 -0.00205 0.00000 -0.06435 -0.06446 1.93409 D51 0.04298 -0.00029 0.00000 -0.00853 -0.00850 0.03448 D52 -2.48118 -0.00197 0.00000 -0.05284 -0.05301 -2.53419 D53 1.44608 -0.00187 0.00000 -0.05975 -0.05992 1.38616 D54 1.04983 -0.00184 0.00000 -0.05703 -0.05722 0.99261 D55 -1.82568 -0.00012 0.00000 -0.01082 -0.01083 -1.83651 D56 -1.79870 -0.00019 0.00000 -0.01278 -0.01275 -1.81145 D57 2.52892 0.00158 0.00000 0.04304 0.04321 2.57213 D58 0.00475 -0.00010 0.00000 -0.00127 -0.00130 0.00346 D59 -2.35117 0.00000 0.00000 -0.00818 -0.00821 -2.35938 D60 -2.74742 0.00003 0.00000 -0.00546 -0.00551 -2.75293 D61 0.54019 -0.00007 0.00000 -0.00124 -0.00122 0.53897 D62 0.56718 -0.00014 0.00000 -0.00320 -0.00315 0.56403 D63 -1.38839 0.00162 0.00000 0.05262 0.05281 -1.33558 D64 2.37063 -0.00006 0.00000 0.00831 0.00831 2.37893 D65 0.01470 0.00004 0.00000 0.00141 0.00139 0.01610 D66 -0.38154 0.00007 0.00000 0.00412 0.00410 -0.37745 D67 0.94625 0.00020 0.00000 -0.00128 -0.00131 0.94493 D68 0.97323 0.00013 0.00000 -0.00324 -0.00324 0.96999 D69 -0.98233 0.00189 0.00000 0.05258 0.05272 -0.92961 D70 2.77668 0.00022 0.00000 0.00827 0.00821 2.78490 D71 0.42076 0.00031 0.00000 0.00136 0.00130 0.42206 D72 0.02451 0.00034 0.00000 0.00408 0.00400 0.02852 D73 1.16841 -0.00034 0.00000 0.00517 0.00513 1.17353 D74 -1.96921 -0.00036 0.00000 0.00372 0.00365 -1.96556 D75 0.76459 -0.00051 0.00000 0.00287 0.00285 0.76744 D76 -2.37302 -0.00052 0.00000 0.00142 0.00137 -2.37166 D77 -0.63034 0.00119 0.00000 0.05396 0.05404 -0.57631 D78 2.51522 0.00117 0.00000 0.05251 0.05256 2.56778 D79 3.09709 0.00002 0.00000 0.01317 0.01312 3.11021 D80 -0.04053 0.00001 0.00000 0.01172 0.01164 -0.02889 D81 1.23848 0.00109 0.00000 0.01510 0.01512 1.25360 D82 -1.89914 0.00108 0.00000 0.01364 0.01364 -1.88550 D83 0.68754 0.00095 0.00000 0.01083 0.01079 0.69833 D84 -2.45007 0.00094 0.00000 0.00938 0.00931 -2.44077 D85 -0.17447 0.00114 0.00000 0.05013 0.04997 -0.12449 D86 2.59976 0.00041 0.00000 0.00738 0.00734 2.60711 D87 1.28609 0.00015 0.00000 0.02472 0.02448 1.31056 D88 -2.22287 -0.00059 0.00000 -0.01803 -0.01815 -2.24103 D89 -2.80001 0.00061 0.00000 0.03986 0.03972 -2.76029 D90 -0.02579 -0.00012 0.00000 -0.00289 -0.00291 -0.02870 D91 -0.81552 -0.00106 0.00000 0.03152 0.03132 -0.78419 D92 1.95871 -0.00179 0.00000 -0.01123 -0.01131 1.94740 D93 -1.11778 -0.00015 0.00000 -0.02425 -0.02425 -1.14203 D94 2.00076 -0.00017 0.00000 -0.01451 -0.01452 1.98624 D95 -0.72594 0.00003 0.00000 -0.02345 -0.02342 -0.74936 D96 2.39260 0.00001 0.00000 -0.01371 -0.01370 2.37890 D97 -3.08622 0.00024 0.00000 -0.01878 -0.01878 -3.10500 D98 0.03231 0.00022 0.00000 -0.00905 -0.00905 0.02326 D99 0.63047 -0.00139 0.00000 -0.05946 -0.05945 0.57102 D100 -2.53417 -0.00141 0.00000 -0.04973 -0.04973 -2.58390 D101 -1.16144 -0.00114 0.00000 -0.02610 -0.02616 -1.18760 D102 1.95710 -0.00116 0.00000 -0.01636 -0.01643 1.94067 D103 -0.61689 -0.00118 0.00000 -0.02263 -0.02262 -0.63951 D104 2.50164 -0.00120 0.00000 -0.01289 -0.01289 2.48875 D105 -2.64377 -0.00025 0.00000 -0.00193 -0.00195 -2.64572 D106 -0.10517 -0.00060 0.00000 0.00646 0.00634 -0.09884 D107 -0.02577 -0.00012 0.00000 -0.00286 -0.00287 -0.02864 D108 2.51283 -0.00047 0.00000 0.00554 0.00541 2.51824 D109 2.14291 0.00091 0.00000 0.01304 0.01326 2.15616 D110 -1.60168 0.00056 0.00000 0.02144 0.02154 -1.58014 D111 -2.05497 0.00133 0.00000 0.00297 0.00303 -2.05193 D112 0.48364 0.00098 0.00000 0.01136 0.01132 0.49495 D113 0.06050 0.00022 0.00000 -0.01688 -0.01693 0.04357 D114 -3.07794 0.00020 0.00000 -0.01806 -0.01812 -3.09606 D115 -0.05755 -0.00027 0.00000 0.01617 0.01617 -0.04137 D116 3.06578 -0.00024 0.00000 0.02387 0.02387 3.08966 D117 0.05599 -0.00017 0.00000 -0.00716 -0.00717 0.04882 D118 0.90650 -0.00058 0.00000 -0.00820 -0.00824 0.89827 D119 -2.03937 -0.00030 0.00000 -0.00341 -0.00346 -2.04283 D120 2.19871 -0.00001 0.00000 -0.00048 -0.00047 2.19824 D121 -0.83706 0.00046 0.00000 0.00248 0.00251 -0.83455 D122 0.01345 0.00005 0.00000 0.00144 0.00144 0.01490 D123 -2.93242 0.00033 0.00000 0.00623 0.00622 -2.92620 D124 1.30566 0.00062 0.00000 0.00917 0.00921 1.31487 D125 2.16680 0.00026 0.00000 -0.01625 -0.01648 2.15032 D126 3.01732 -0.00015 0.00000 -0.01729 -0.01755 2.99977 D127 0.07144 0.00014 0.00000 -0.01249 -0.01277 0.05867 D128 -1.97366 0.00042 0.00000 -0.00956 -0.00979 -1.98344 D129 -2.08493 -0.00010 0.00000 -0.01471 -0.01469 -2.09962 D130 -1.23442 -0.00051 0.00000 -0.01575 -0.01576 -1.25018 D131 2.10289 -0.00023 0.00000 -0.01096 -0.01098 2.09191 D132 0.05779 0.00006 0.00000 -0.00802 -0.00800 0.04979 Item Value Threshold Converged? Maximum Force 0.009286 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.088718 0.001800 NO RMS Displacement 0.012482 0.001200 NO Predicted change in Energy=-3.303329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052247 0.745982 -0.379280 2 1 0 1.478831 1.287516 -1.237795 3 6 0 1.115486 -0.653351 -0.334273 4 1 0 1.598268 -1.208029 -1.153609 5 6 0 0.392724 -1.318313 0.642949 6 1 0 0.276037 -2.412147 0.589595 7 6 0 0.281420 1.406314 0.563981 8 1 0 0.071541 2.481651 0.446682 9 6 0 -1.601937 -0.784448 -0.090900 10 1 0 -2.120661 -1.444831 0.607709 11 6 0 -1.661360 0.617380 -0.104940 12 1 0 -2.217845 1.227100 0.610433 13 6 0 -1.491639 -1.223254 -1.513157 14 6 0 -1.593139 1.047509 -1.531164 15 8 0 -1.572915 2.126055 -2.103027 16 8 0 -1.381910 -2.300091 -2.076168 17 8 0 -1.525589 -0.086489 -2.347369 18 6 0 0.135509 -0.680875 1.966727 19 1 0 0.944937 -1.022272 2.670029 20 1 0 -0.835553 -1.065066 2.384019 21 6 0 0.109938 0.835099 1.929880 22 1 0 0.947797 1.231958 2.568105 23 1 0 -0.849433 1.210516 2.375459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101037 0.000000 3 C 1.401484 2.171483 0.000000 4 H 2.171609 2.499820 1.100935 0.000000 5 C 2.396087 3.392222 1.385468 2.166361 0.000000 6 H 3.393376 4.298090 2.156750 2.497389 1.101334 7 C 1.385624 2.166635 2.396820 3.393964 2.728042 8 H 2.157903 2.498778 3.395284 4.301810 3.818560 9 C 3.077347 3.885812 2.731447 3.398541 2.191396 10 H 3.980094 4.881388 3.462141 4.121741 2.516814 11 C 2.730469 3.404886 3.062389 3.880335 2.919846 12 H 3.450290 4.133402 3.942038 4.858437 3.646265 13 C 3.411000 3.899164 2.917475 3.110792 2.865074 14 C 2.901004 3.095266 3.414986 3.926205 3.777239 15 O 3.430361 3.280995 4.252187 4.698288 4.823669 16 O 4.252424 4.664507 3.461638 3.305325 3.392169 17 O 3.348376 3.485052 3.368853 3.527237 3.760228 18 C 2.894836 3.993500 2.501142 3.486266 1.491601 19 H 3.526545 4.570695 3.031669 3.883497 2.121705 20 H 3.805194 4.899853 3.371228 4.296363 2.145722 21 C 2.495617 3.480333 2.890156 3.987155 2.524548 22 H 2.989007 3.843171 3.465012 4.497533 3.243179 23 H 3.379462 4.299111 3.831130 4.928988 3.307495 6 7 8 9 10 6 H 0.000000 7 C 3.818551 0.000000 8 H 4.900153 1.101889 0.000000 9 C 2.576677 2.962320 3.709032 0.000000 10 H 2.584607 3.728395 4.499882 1.092353 0.000000 11 C 3.662502 2.200969 2.604369 1.403157 2.229695 12 H 4.411802 2.506112 2.615721 2.217551 2.673699 13 C 2.993278 3.791157 4.473346 1.492492 2.223250 14 C 4.467736 2.834140 2.956315 2.330344 3.326382 15 O 5.591432 3.327089 3.054783 3.538435 4.516563 16 O 3.141280 4.845048 5.598423 2.507364 2.912116 17 O 4.156958 3.737607 4.117389 2.363182 3.306311 18 C 2.216651 2.518996 3.509444 2.695047 2.742419 19 H 2.589862 3.282335 4.240704 3.763756 3.718819 20 H 2.504040 3.266173 4.141895 2.606015 2.225084 21 C 3.516897 1.490426 2.216412 3.104352 3.452795 22 H 4.200626 2.119191 2.613426 4.199684 4.519268 23 H 4.192813 2.144439 2.486796 3.260225 3.433923 11 12 13 14 15 11 C 0.000000 12 H 1.092333 0.000000 13 C 2.323751 3.322837 0.000000 14 C 1.491235 2.238068 2.273102 0.000000 15 O 2.505250 2.930345 3.401827 1.220941 0.000000 16 O 3.532063 4.511949 1.220081 3.398245 4.430346 17 O 2.354221 3.309581 1.410424 1.398823 2.226498 18 C 3.034141 3.319364 3.879611 4.267410 5.230723 19 H 4.145081 4.393723 4.845239 5.326899 6.247688 20 H 3.115686 3.210975 3.955181 4.512823 5.555226 21 C 2.706546 2.704289 4.319303 3.863214 4.556632 22 H 3.785575 3.722068 5.351226 4.826427 5.382646 23 H 2.676455 2.233414 4.632170 3.980123 4.628009 16 17 18 19 20 16 O 0.000000 17 O 2.234776 0.000000 18 C 4.611878 4.660898 0.000000 19 H 5.438145 5.670403 1.125326 0.000000 20 H 4.660157 4.880553 1.124588 1.803824 0.000000 21 C 5.301269 4.671096 1.516638 2.166766 2.170444 22 H 6.282689 5.658430 2.163422 2.256535 2.913854 23 H 5.694284 4.944139 2.171298 2.879563 2.275641 21 22 23 21 C 0.000000 22 H 1.125538 0.000000 23 H 1.122441 1.807653 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 -0.862261 0.679479 1.449433 2 1 0 -0.361811 1.226711 2.263294 3 6 0 -0.856336 -0.721976 1.442684 4 1 0 -0.357957 -1.273092 2.255055 5 6 0 -1.305065 -1.381140 0.309694 6 1 0 -1.141014 -2.465141 0.204983 7 6 0 -1.329996 1.346722 0.328734 8 1 0 -1.182578 2.434739 0.235758 9 6 0 0.295195 -0.721272 -1.034165 10 1 0 -0.014489 -1.377058 -1.851034 11 6 0 0.260441 0.681444 -1.039543 12 1 0 -0.114255 1.294755 -1.862127 13 6 0 1.494563 -1.117474 -0.239135 14 6 0 1.436784 1.154840 -0.254753 15 8 0 1.862543 2.249398 0.078967 16 8 0 1.985704 -2.179144 0.107615 17 8 0 2.171117 0.046731 0.180626 18 6 0 -2.356829 -0.775843 -0.557649 19 1 0 -3.350208 -1.181667 -0.218733 20 1 0 -2.212683 -1.123322 -1.617450 21 6 0 -2.394963 0.739826 -0.519143 22 1 0 -3.386522 1.071581 -0.102509 23 1 0 -2.322585 1.148983 -1.561843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509422 0.8602464 0.6551056 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6235834000 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=895364. SCF Done: E(RAM1) = -0.495521721671E-01 A.U. after 14 cycles Convg = 0.9976D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318531 0.001074429 -0.000676935 2 1 -0.000042801 0.000050023 -0.000076150 3 6 0.000256003 -0.000999673 -0.000633838 4 1 0.000029428 -0.000060616 -0.000035430 5 6 -0.002046891 0.000086856 0.002096724 6 1 -0.000020213 -0.000500637 0.001082181 7 6 -0.000881765 -0.000385547 0.001718287 8 1 -0.000751717 -0.000079075 0.000541431 9 6 -0.006822840 0.001053840 -0.008747124 10 1 0.006199017 -0.000639531 0.004855969 11 6 -0.008668364 -0.000510329 -0.003391507 12 1 0.005474160 0.002508705 0.003076326 13 6 0.003092557 -0.001015472 -0.000259838 14 6 0.002957990 0.005826181 0.003857532 15 8 -0.001577082 0.001232920 0.000154040 16 8 -0.001152648 0.000047514 -0.000006603 17 8 0.001810984 -0.006759406 -0.004870608 18 6 -0.000378264 -0.005788612 -0.000127768 19 1 0.000288472 -0.000036721 0.000291533 20 1 0.001169150 -0.000204547 0.000785514 21 6 0.000424361 0.003985843 -0.001420668 22 1 -0.000136154 0.000661220 0.000535340 23 1 0.000458087 0.000452633 0.001251592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008747124 RMS 0.002797868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007650102 RMS 0.000778751 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 19 20 21 Eigenvalues --- -0.06049 -0.00370 0.00099 0.00143 0.00291 Eigenvalues --- 0.00365 0.00482 0.00607 0.00782 0.00800 Eigenvalues --- 0.01005 0.01171 0.01373 0.01519 0.01706 Eigenvalues --- 0.01822 0.01927 0.01957 0.02026 0.02059 Eigenvalues --- 0.02301 0.02422 0.02641 0.03065 0.03179 Eigenvalues --- 0.03565 0.04233 0.04404 0.04619 0.05022 Eigenvalues --- 0.05342 0.05714 0.07580 0.08812 0.09359 Eigenvalues --- 0.10319 0.11286 0.11448 0.11605 0.13655 Eigenvalues --- 0.16215 0.18827 0.19095 0.20095 0.23470 Eigenvalues --- 0.25256 0.26322 0.27141 0.28683 0.29399 Eigenvalues --- 0.31372 0.34722 0.35400 0.35822 0.37240 Eigenvalues --- 0.41245 0.41337 0.41815 0.51624 0.54779 Eigenvalues --- 0.60125 0.92864 0.941981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42352 0.40299 0.26531 0.18989 0.17477 D24 R22 R17 D35 D52 1 0.14988 0.14135 0.14032 -0.12068 -0.11594 RFO step: Lambda0=1.145610091D-04 Lambda=-8.14032460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.01166311 RMS(Int)= 0.00019385 Iteration 2 RMS(Cart)= 0.00014274 RMS(Int)= 0.00010200 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08066 0.00007 0.00000 -0.00031 -0.00031 2.08035 R2 2.64842 0.00158 0.00000 -0.00509 -0.00516 2.64326 R3 2.61845 0.00087 0.00000 0.00739 0.00736 2.62581 R4 2.08046 0.00007 0.00000 -0.00015 -0.00015 2.08032 R5 2.61816 0.00088 0.00000 0.00786 0.00783 2.62598 R6 2.08122 0.00020 0.00000 0.00116 0.00113 2.08235 R7 4.14114 -0.00032 0.00000 -0.03570 -0.03570 4.10544 R8 2.81872 -0.00092 0.00000 -0.00332 -0.00310 2.81562 R9 4.86921 0.00012 0.00000 -0.01446 -0.01441 4.85481 R10 2.08227 0.00018 0.00000 0.00122 0.00122 2.08349 R11 4.15923 -0.00032 0.00000 -0.04098 -0.04099 4.11824 R12 2.81650 -0.00084 0.00000 -0.00134 -0.00118 2.81532 R13 4.92154 -0.00046 0.00000 -0.03986 -0.03986 4.88168 R14 2.06425 -0.00018 0.00000 0.00050 0.00060 2.06484 R15 2.65158 0.00265 0.00000 0.00316 0.00318 2.65476 R16 2.82040 0.00074 0.00000 -0.00088 -0.00076 2.81964 R17 5.09290 0.00038 0.00000 0.01589 0.01583 5.10873 R18 4.92466 0.00097 0.00000 0.06271 0.06256 4.98722 R19 4.20133 0.00091 0.00000 0.02065 0.02054 4.22187 R20 2.06421 0.00063 0.00000 0.00008 0.00008 2.06429 R21 2.81803 0.00040 0.00000 -0.00514 -0.00511 2.81291 R22 5.11463 0.00034 0.00000 0.00763 0.00752 5.12216 R23 5.05777 0.00089 0.00000 0.03110 0.03110 5.08886 R24 2.30562 -0.00014 0.00000 0.00180 0.00180 2.30742 R25 2.66532 0.00016 0.00000 -0.00756 -0.00763 2.65769 R26 2.30724 0.00099 0.00000 -0.00139 -0.00139 2.30585 R27 2.64339 0.00765 0.00000 0.03989 0.03984 2.68323 R28 2.12656 0.00040 0.00000 -0.00025 -0.00025 2.12631 R29 2.12516 -0.00070 0.00000 -0.00694 -0.00671 2.11845 R30 2.86603 0.00420 0.00000 0.02080 0.02092 2.88695 R31 2.12696 0.00044 0.00000 -0.00044 -0.00044 2.12652 R32 2.12111 0.00026 0.00000 0.00120 0.00123 2.12233 A1 2.09283 0.00001 0.00000 0.00316 0.00317 2.09600 A2 2.10824 -0.00005 0.00000 -0.00104 -0.00104 2.10720 A3 2.07039 0.00003 0.00000 -0.00234 -0.00234 2.06805 A4 2.09317 0.00001 0.00000 0.00277 0.00276 2.09594 A5 2.06955 0.00006 0.00000 -0.00139 -0.00139 2.06816 A6 2.10816 -0.00007 0.00000 -0.00141 -0.00141 2.10675 A7 2.09184 -0.00007 0.00000 -0.00143 -0.00159 2.09026 A8 1.69281 -0.00051 0.00000 -0.00655 -0.00660 1.68621 A9 2.10694 0.00008 0.00000 -0.00238 -0.00248 2.10447 A10 2.03663 -0.00006 0.00000 -0.00393 -0.00400 2.03262 A11 2.09274 0.00017 0.00000 -0.00076 -0.00080 2.09194 A12 1.68437 -0.00034 0.00000 0.00063 0.00063 1.68500 A13 2.10045 0.00009 0.00000 -0.00225 -0.00239 2.09806 A14 2.03719 -0.00025 0.00000 -0.00292 -0.00291 2.03428 A15 1.64164 -0.00122 0.00000 -0.04700 -0.04709 1.59455 A16 1.86010 0.00015 0.00000 0.00759 0.00764 1.86775 A17 1.75201 -0.00025 0.00000 0.00816 0.00812 1.76013 A18 0.91228 -0.00045 0.00000 -0.00854 -0.00864 0.90364 A19 1.36464 -0.00102 0.00000 -0.04016 -0.04004 1.32460 A20 2.29777 0.00017 0.00000 0.00865 0.00866 2.30644 A21 1.58288 -0.00042 0.00000 0.00442 0.00431 1.58719 A22 0.86686 -0.00021 0.00000 -0.00197 -0.00197 0.86488 A23 1.00845 -0.00037 0.00000 -0.00772 -0.00771 1.00074 A24 2.20219 -0.00007 0.00000 -0.00062 -0.00116 2.20102 A25 2.05646 0.00032 0.00000 0.01717 0.01704 2.07351 A26 1.41121 -0.00115 0.00000 -0.04615 -0.04617 1.36504 A27 1.00887 -0.00094 0.00000 -0.04137 -0.04138 0.96749 A28 1.86223 0.00059 0.00000 0.00551 0.00543 1.86766 A29 1.56734 0.00019 0.00000 0.00589 0.00593 1.57328 A30 1.70070 0.00009 0.00000 0.00460 0.00464 1.70534 A31 2.33396 -0.00049 0.00000 0.00532 0.00518 2.33914 A32 2.58985 -0.00079 0.00000 -0.00364 -0.00375 2.58610 A33 1.89408 -0.00010 0.00000 -0.00423 -0.00429 1.88979 A34 1.62138 -0.00102 0.00000 -0.03590 -0.03583 1.58556 A35 1.71823 -0.00025 0.00000 0.01124 0.01139 1.72962 A36 0.89070 -0.00021 0.00000 -0.00118 -0.00127 0.88943 A37 2.32519 -0.00001 0.00000 -0.00013 -0.00015 2.32504 A38 1.37016 -0.00107 0.00000 -0.03283 -0.03271 1.33745 A39 1.53645 -0.00025 0.00000 0.00597 0.00606 1.54251 A40 0.86021 -0.00020 0.00000 0.00170 0.00170 0.86191 A41 0.98030 -0.00025 0.00000 0.00178 0.00174 0.98204 A42 2.18056 0.00058 0.00000 0.00891 0.00844 2.18900 A43 1.87109 0.00011 0.00000 0.00240 0.00236 1.87344 A44 1.61594 0.00011 0.00000 -0.00249 -0.00253 1.61341 A45 1.77142 0.00015 0.00000 -0.00415 -0.00416 1.76726 A46 2.08135 0.00012 0.00000 0.00768 0.00754 2.08889 A47 1.36550 -0.00079 0.00000 -0.03478 -0.03458 1.33091 A48 0.95686 -0.00073 0.00000 -0.03163 -0.03132 0.92554 A49 2.29949 -0.00050 0.00000 0.00975 0.00983 2.30932 A50 2.51247 -0.00048 0.00000 0.00720 0.00723 2.51971 A51 2.35445 -0.00044 0.00000 -0.00605 -0.00603 2.34842 A52 1.90169 0.00091 0.00000 0.00234 0.00228 1.90397 A53 2.02704 -0.00047 0.00000 0.00373 0.00375 2.03079 A54 2.35113 -0.00056 0.00000 0.00368 0.00369 2.35482 A55 1.90333 -0.00069 0.00000 -0.00683 -0.00687 1.89645 A56 2.02866 0.00126 0.00000 0.00322 0.00323 2.03190 A57 1.88540 -0.00092 0.00000 -0.00213 -0.00231 1.88309 A58 1.87651 0.00027 0.00000 0.00582 0.00597 1.88248 A59 1.90945 0.00001 0.00000 0.00085 0.00093 1.91038 A60 1.99162 -0.00014 0.00000 -0.00559 -0.00578 1.98584 A61 2.76306 0.00006 0.00000 -0.00061 -0.00098 2.76208 A62 1.57979 -0.00023 0.00000 -0.00868 -0.00868 1.57111 A63 1.86037 -0.00033 0.00000 -0.00420 -0.00422 1.85615 A64 1.90769 0.00016 0.00000 0.00142 0.00130 1.90899 A65 1.91339 0.00002 0.00000 0.00179 0.00191 1.91530 A66 1.98604 -0.00018 0.00000 -0.00405 -0.00403 1.98201 A67 1.87432 0.00011 0.00000 0.00650 0.00648 1.88080 A68 1.91130 0.00010 0.00000 0.00313 0.00315 1.91445 A69 1.51967 -0.00008 0.00000 0.00523 0.00524 1.52490 A70 2.79889 -0.00014 0.00000 -0.01095 -0.01094 2.78795 A71 1.90298 0.00020 0.00000 0.00364 0.00361 1.90660 A72 1.91674 0.00001 0.00000 -0.00177 -0.00180 1.91494 A73 1.86840 -0.00024 0.00000 -0.00756 -0.00754 1.86086 D1 0.00808 0.00005 0.00000 -0.00112 -0.00113 0.00695 D2 -2.96697 0.00001 0.00000 -0.00075 -0.00077 -2.96774 D3 2.98708 0.00003 0.00000 -0.00269 -0.00272 2.98436 D4 0.01203 0.00000 0.00000 -0.00232 -0.00236 0.00967 D5 0.02338 0.00009 0.00000 -0.00111 -0.00111 0.02227 D6 1.83550 -0.00026 0.00000 -0.00317 -0.00320 1.83231 D7 -2.76369 0.00011 0.00000 0.01865 0.01864 -2.74505 D8 -2.95413 0.00010 0.00000 0.00007 0.00008 -2.95405 D9 -1.14201 -0.00025 0.00000 -0.00199 -0.00200 -1.14401 D10 0.54198 0.00012 0.00000 0.01983 0.01984 0.56182 D11 2.94668 0.00008 0.00000 0.00632 0.00632 2.95300 D12 1.15348 0.00021 0.00000 -0.00089 -0.00089 1.15259 D13 -0.53278 -0.00010 0.00000 -0.02092 -0.02094 -0.55372 D14 -0.02688 0.00004 0.00000 0.00628 0.00627 -0.02061 D15 -1.82009 0.00017 0.00000 -0.00093 -0.00094 -1.82102 D16 2.77684 -0.00014 0.00000 -0.02095 -0.02099 2.75585 D17 3.00140 0.00029 0.00000 0.01357 0.01354 3.01495 D18 -1.01839 -0.00028 0.00000 -0.00548 -0.00552 -1.02392 D19 0.91993 0.00031 0.00000 0.00607 0.00608 0.92601 D20 -2.52973 -0.00013 0.00000 -0.00254 -0.00248 -2.53222 D21 -1.64093 -0.00022 0.00000 0.02179 0.02194 -1.61899 D22 2.62850 0.00002 0.00000 0.02317 0.02321 2.65170 D23 0.47791 0.00009 0.00000 0.02417 0.02413 0.50203 D24 1.17306 -0.00040 0.00000 -0.00416 -0.00402 1.16904 D25 -0.84070 -0.00016 0.00000 -0.00278 -0.00275 -0.84345 D26 -2.99129 -0.00009 0.00000 -0.00178 -0.00183 -2.99312 D27 0.97476 -0.00002 0.00000 0.00015 0.00016 0.97492 D28 -3.06672 0.00011 0.00000 -0.00820 -0.00798 -3.07470 D29 -0.96982 -0.00001 0.00000 -0.00595 -0.00592 -0.97574 D30 2.54488 0.00019 0.00000 -0.00235 -0.00232 2.54255 D31 -0.55044 -0.00001 0.00000 -0.01316 -0.01313 -0.56357 D32 1.55735 0.00020 0.00000 -0.00658 -0.00657 1.55077 D33 -2.70283 0.00003 0.00000 -0.01034 -0.01029 -2.71312 D34 2.93477 -0.00007 0.00000 0.00557 0.00558 2.94035 D35 -1.24063 0.00013 0.00000 0.01216 0.01214 -1.22849 D36 0.78238 -0.00004 0.00000 0.00840 0.00842 0.79080 D37 0.02393 0.00020 0.00000 0.00370 0.00373 0.02766 D38 0.04899 0.00018 0.00000 0.00444 0.00450 0.05349 D39 -1.85062 0.00133 0.00000 0.05050 0.05070 -1.79992 D40 1.86389 -0.00008 0.00000 0.01572 0.01587 1.87977 D41 -0.49895 0.00038 0.00000 0.00517 0.00526 -0.49368 D42 -0.89249 0.00038 0.00000 0.00604 0.00616 -0.88633 D43 0.02194 0.00027 0.00000 0.00635 0.00632 0.02826 D44 0.04700 0.00025 0.00000 0.00709 0.00709 0.05409 D45 -1.85261 0.00140 0.00000 0.05315 0.05329 -1.79931 D46 1.86191 -0.00001 0.00000 0.01837 0.01846 1.88037 D47 -0.50093 0.00045 0.00000 0.00782 0.00785 -0.49308 D48 -0.89448 0.00046 0.00000 0.00870 0.00875 -0.88573 D49 1.90903 -0.00137 0.00000 -0.05379 -0.05380 1.85523 D50 1.93409 -0.00139 0.00000 -0.05304 -0.05303 1.88106 D51 0.03448 -0.00024 0.00000 -0.00698 -0.00683 0.02765 D52 -2.53419 -0.00165 0.00000 -0.04176 -0.04166 -2.57585 D53 1.38616 -0.00119 0.00000 -0.05231 -0.05227 1.33389 D54 0.99261 -0.00119 0.00000 -0.05144 -0.05137 0.94124 D55 -1.83651 0.00018 0.00000 -0.01069 -0.01072 -1.84723 D56 -1.81145 0.00016 0.00000 -0.00994 -0.00995 -1.82140 D57 2.57213 0.00131 0.00000 0.03612 0.03625 2.60838 D58 0.00346 -0.00010 0.00000 0.00134 0.00142 0.00488 D59 -2.35938 0.00036 0.00000 -0.00922 -0.00919 -2.36857 D60 -2.75293 0.00036 0.00000 -0.00834 -0.00829 -2.76122 D61 0.53897 -0.00009 0.00000 -0.00068 -0.00074 0.53823 D62 0.56403 -0.00011 0.00000 0.00007 0.00003 0.56406 D63 -1.33558 0.00104 0.00000 0.04612 0.04623 -1.28935 D64 2.37893 -0.00037 0.00000 0.01134 0.01140 2.39034 D65 0.01610 0.00009 0.00000 0.00079 0.00079 0.01689 D66 -0.37745 0.00010 0.00000 0.00167 0.00169 -0.37576 D67 0.94493 -0.00026 0.00000 -0.00444 -0.00451 0.94042 D68 0.96999 -0.00027 0.00000 -0.00370 -0.00374 0.96625 D69 -0.92961 0.00087 0.00000 0.04236 0.04246 -0.88715 D70 2.78490 -0.00054 0.00000 0.00758 0.00763 2.79253 D71 0.42206 -0.00008 0.00000 -0.00297 -0.00298 0.41908 D72 0.02852 -0.00007 0.00000 -0.00209 -0.00208 0.02643 D73 1.17353 0.00002 0.00000 0.00861 0.00845 1.18198 D74 -1.96556 -0.00015 0.00000 0.00146 0.00145 -1.96411 D75 0.76744 0.00008 0.00000 0.00876 0.00868 0.77612 D76 -2.37166 -0.00009 0.00000 0.00161 0.00168 -2.36998 D77 -0.57631 0.00150 0.00000 0.05389 0.05413 -0.52217 D78 2.56778 0.00133 0.00000 0.04674 0.04714 2.61492 D79 3.11021 0.00027 0.00000 0.02179 0.02177 3.13198 D80 -0.02889 0.00010 0.00000 0.01464 0.01477 -0.01412 D81 1.25360 -0.00037 0.00000 0.00378 0.00367 1.25727 D82 -1.88550 -0.00054 0.00000 -0.00337 -0.00332 -1.88882 D83 0.69833 0.00015 0.00000 0.00113 0.00133 0.69966 D84 -2.44077 -0.00003 0.00000 -0.00601 -0.00567 -2.44644 D85 -0.12449 0.00023 0.00000 0.05831 0.05826 -0.06623 D86 2.60711 0.00021 0.00000 0.00893 0.00894 2.61605 D87 1.31056 -0.00014 0.00000 0.04421 0.04422 1.35478 D88 -2.24103 -0.00015 0.00000 -0.00517 -0.00510 -2.24613 D89 -2.76029 -0.00011 0.00000 0.04813 0.04808 -2.71222 D90 -0.02870 -0.00012 0.00000 -0.00125 -0.00124 -0.02994 D91 -0.78419 0.00075 0.00000 0.06437 0.06436 -0.71983 D92 1.94740 0.00073 0.00000 0.01499 0.01504 1.96245 D93 -1.14203 -0.00023 0.00000 -0.02439 -0.02440 -1.16643 D94 1.98624 -0.00019 0.00000 -0.01701 -0.01690 1.96934 D95 -0.74936 -0.00013 0.00000 -0.02204 -0.02205 -0.77141 D96 2.37890 -0.00009 0.00000 -0.01467 -0.01454 2.36436 D97 -3.10500 -0.00005 0.00000 -0.02494 -0.02499 -3.13000 D98 0.02326 -0.00001 0.00000 -0.01757 -0.01749 0.00577 D99 0.57102 -0.00154 0.00000 -0.05799 -0.05793 0.51309 D100 -2.58390 -0.00150 0.00000 -0.05062 -0.05043 -2.63433 D101 -1.18760 -0.00009 0.00000 -0.01975 -0.01978 -1.20738 D102 1.94067 -0.00005 0.00000 -0.01238 -0.01227 1.92839 D103 -0.63951 -0.00041 0.00000 -0.01441 -0.01433 -0.65384 D104 2.48875 -0.00037 0.00000 -0.00704 -0.00682 2.48193 D105 -2.64572 -0.00020 0.00000 -0.00275 -0.00276 -2.64848 D106 -0.09884 -0.00015 0.00000 -0.00308 -0.00313 -0.10197 D107 -0.02864 -0.00012 0.00000 -0.00129 -0.00128 -0.02992 D108 2.51824 -0.00006 0.00000 -0.00161 -0.00165 2.51659 D109 2.15616 0.00052 0.00000 0.01159 0.01178 2.16794 D110 -1.58014 0.00058 0.00000 0.01126 0.01140 -1.56873 D111 -2.05193 -0.00015 0.00000 -0.00690 -0.00688 -2.05881 D112 0.49495 -0.00009 0.00000 -0.00723 -0.00725 0.48770 D113 0.04357 -0.00014 0.00000 -0.02591 -0.02588 0.01768 D114 -3.09606 -0.00028 0.00000 -0.03154 -0.03143 -3.12749 D115 -0.04137 0.00010 0.00000 0.02680 0.02676 -0.01461 D116 3.08966 0.00012 0.00000 0.03266 0.03272 3.12237 D117 0.04882 -0.00005 0.00000 -0.00760 -0.00759 0.04124 D118 0.89827 -0.00028 0.00000 -0.02239 -0.02236 0.87591 D119 -2.04283 -0.00020 0.00000 -0.01580 -0.01576 -2.05858 D120 2.19824 -0.00003 0.00000 -0.00777 -0.00773 2.19052 D121 -0.83455 0.00031 0.00000 0.01543 0.01541 -0.81914 D122 0.01490 0.00008 0.00000 0.00064 0.00064 0.01553 D123 -2.92620 0.00015 0.00000 0.00723 0.00724 -2.91896 D124 1.31487 0.00032 0.00000 0.01526 0.01527 1.33014 D125 2.15032 0.00032 0.00000 -0.00284 -0.00286 2.14746 D126 2.99977 0.00009 0.00000 -0.01763 -0.01764 2.98213 D127 0.05867 0.00016 0.00000 -0.01104 -0.01104 0.04764 D128 -1.98344 0.00033 0.00000 -0.00301 -0.00300 -1.98645 D129 -2.09962 0.00003 0.00000 -0.00608 -0.00612 -2.10574 D130 -1.25018 -0.00021 0.00000 -0.02087 -0.02089 -1.27107 D131 2.09191 -0.00013 0.00000 -0.01427 -0.01429 2.07762 D132 0.04979 0.00004 0.00000 -0.00625 -0.00626 0.04354 Item Value Threshold Converged? Maximum Force 0.007650 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.081022 0.001800 NO RMS Displacement 0.011678 0.001200 NO Predicted change in Energy=-2.122255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044724 0.741006 -0.378159 2 1 0 1.476099 1.285026 -1.232487 3 6 0 1.105677 -0.655693 -0.333072 4 1 0 1.590960 -1.213551 -1.148657 5 6 0 0.374132 -1.320053 0.643905 6 1 0 0.261183 -2.414992 0.592803 7 6 0 0.264672 1.401149 0.563376 8 1 0 0.055810 2.477325 0.445894 9 6 0 -1.592228 -0.778174 -0.104144 10 1 0 -2.077786 -1.438133 0.618775 11 6 0 -1.654956 0.625210 -0.116475 12 1 0 -2.181699 1.241861 0.615347 13 6 0 -1.484712 -1.222771 -1.524391 14 6 0 -1.594015 1.059546 -1.538923 15 8 0 -1.600203 2.136838 -2.111900 16 8 0 -1.393193 -2.307250 -2.077972 17 8 0 -1.503037 -0.093532 -2.362489 18 6 0 0.136197 -0.689381 1.972671 19 1 0 0.953947 -1.028725 2.667074 20 1 0 -0.823964 -1.076170 2.403032 21 6 0 0.105849 0.837519 1.933270 22 1 0 0.941315 1.241559 2.569708 23 1 0 -0.852018 1.209302 2.386702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100872 0.000000 3 C 1.398755 2.170841 0.000000 4 H 2.170791 2.502620 1.100856 0.000000 5 C 2.396305 3.394351 1.389611 2.169169 0.000000 6 H 3.393675 4.300911 2.159988 2.498890 1.101934 7 C 1.389517 2.169369 2.396144 3.395107 2.724593 8 H 2.161438 2.501152 3.394820 4.303701 3.815838 9 C 3.055570 3.865823 2.710369 3.378350 2.172506 10 H 3.936064 4.844881 3.413600 4.078474 2.454889 11 C 2.714803 3.388856 3.051019 3.870712 2.911945 12 H 3.412875 4.098273 3.912423 4.834637 3.618908 13 C 3.401222 3.891099 2.907049 3.098551 2.857669 14 C 2.900307 3.093598 3.418254 3.932346 3.781645 15 O 3.456854 3.310979 4.276008 4.726147 4.841752 16 O 4.257308 4.674626 3.466507 3.311340 3.392140 17 O 3.335431 3.471682 3.352603 3.507228 3.750536 18 C 2.897902 3.995831 2.501495 3.483357 1.489959 19 H 3.523299 4.564282 3.027053 3.872951 2.124681 20 H 3.811711 4.907396 3.374400 4.297118 2.142297 21 C 2.496699 3.478487 2.892342 3.988824 2.527757 22 H 2.991851 3.839867 3.471701 4.502871 3.254577 23 H 3.385467 4.303998 3.835094 4.933267 3.307329 6 7 8 9 10 6 H 0.000000 7 C 3.816256 0.000000 8 H 4.898828 1.102533 0.000000 9 C 2.569054 2.939917 3.690101 0.000000 10 H 2.534897 3.681264 4.462391 1.092669 0.000000 11 C 3.662989 2.179278 2.583275 1.404839 2.230866 12 H 4.397812 2.452103 2.561549 2.223890 2.682010 13 C 2.991997 3.782072 4.466087 1.492088 2.234117 14 C 4.478664 2.826848 2.944744 2.331482 3.335881 15 O 5.612426 3.343067 3.066043 3.539554 4.523836 16 O 3.143502 4.845354 5.600148 2.504733 2.914871 17 O 4.151553 3.730892 4.114161 2.361527 3.320576 18 C 2.213005 2.524467 3.516467 2.703423 2.700997 19 H 2.589258 3.287086 4.246490 3.771661 3.681650 20 H 2.499383 3.272090 4.151110 2.639121 2.210579 21 C 3.521336 1.489803 2.214442 3.105637 3.416833 22 H 4.212019 2.123366 2.611862 4.200911 4.483511 23 H 4.194377 2.146700 2.489733 3.271435 3.411303 11 12 13 14 15 11 C 0.000000 12 H 1.092374 0.000000 13 C 2.329430 3.337466 0.000000 14 C 1.488529 2.240422 2.284980 0.000000 15 O 2.503944 2.928651 3.412547 1.220204 0.000000 16 O 3.537698 4.524588 1.221033 3.415585 4.449036 17 O 2.363101 3.333371 1.406387 1.419904 2.246506 18 C 3.049740 3.308273 3.891181 4.287619 5.261779 19 H 4.158127 4.381487 4.853152 5.342602 6.275593 20 H 3.151691 3.226845 3.985314 4.548985 5.595585 21 C 2.710528 2.670822 4.327828 3.872332 4.578454 22 H 3.786303 3.684121 5.359121 4.831344 5.401694 23 H 2.692911 2.215132 4.648863 3.997939 4.653764 16 17 18 19 20 16 O 0.000000 17 O 2.234628 0.000000 18 C 4.622147 4.672873 0.000000 19 H 5.446021 5.675197 1.125195 0.000000 20 H 4.681770 4.912932 1.121037 1.798037 0.000000 21 C 5.312886 4.680696 1.527710 2.177293 2.178860 22 H 6.296420 5.664265 2.175592 2.272407 2.918194 23 H 5.708968 4.967496 2.180135 2.889444 2.285702 21 22 23 21 C 0.000000 22 H 1.125303 0.000000 23 H 1.123091 1.802936 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 -0.853316 0.672747 1.450062 2 1 0 -0.352128 1.215407 2.266303 3 6 0 -0.854600 -0.725925 1.434858 4 1 0 -0.360058 -1.287088 2.242576 5 6 0 -1.307767 -1.376138 0.293420 6 1 0 -1.154219 -2.461925 0.185025 7 6 0 -1.316213 1.348230 0.327473 8 1 0 -1.163311 2.436588 0.239864 9 6 0 0.288066 -0.712372 -1.022831 10 1 0 -0.066654 -1.364502 -1.824594 11 6 0 0.261484 0.692214 -1.025215 12 1 0 -0.142730 1.316429 -1.825370 13 6 0 1.488647 -1.124869 -0.238753 14 6 0 1.444234 1.159642 -0.251696 15 8 0 1.891938 2.250325 0.062739 16 8 0 1.976415 -2.197875 0.080092 17 8 0 2.169838 0.025214 0.198526 18 6 0 -2.373492 -0.768649 -0.552255 19 1 0 -3.364146 -1.168468 -0.198966 20 1 0 -2.252798 -1.115519 -1.611424 21 6 0 -2.398628 0.758243 -0.509072 22 1 0 -3.383958 1.101108 -0.087316 23 1 0 -2.336019 1.167919 -1.552901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501594 0.8596811 0.6518929 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4158852175 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=895364. SCF Done: E(RAM1) = -0.507611929500E-01 A.U. after 15 cycles Convg = 0.3642D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581875 0.000451315 -0.000267666 2 1 -0.000002920 0.000050516 -0.000021656 3 6 0.000486458 -0.000330056 -0.000238099 4 1 0.000010983 -0.000081163 -0.000010575 5 6 -0.001450748 0.000337324 0.000143059 6 1 -0.000097913 -0.000306819 0.000604041 7 6 -0.000805003 -0.000479731 0.000766878 8 1 -0.000389899 -0.000269360 0.000396611 9 6 -0.003251281 -0.001653844 -0.004651249 10 1 0.003245834 -0.000289450 0.002673977 11 6 -0.004725106 0.001319494 -0.002554745 12 1 0.002607537 0.001422605 0.001742014 13 6 0.001631761 0.000681081 0.000085410 14 6 0.002601812 -0.006150586 -0.003604496 15 8 -0.000807505 -0.002217340 -0.000248678 16 8 -0.000614137 0.000574772 0.000214791 17 8 0.000159241 0.007234952 0.003471413 18 6 0.000647692 0.002618405 -0.000111458 19 1 0.000569882 0.000598539 -0.000214808 20 1 -0.000831086 -0.000171131 0.001350876 21 6 -0.000382517 -0.002989905 -0.000057981 22 1 0.000201402 -0.000194581 -0.000100790 23 1 0.000613638 -0.000155036 0.000633130 ------------------------------------------------------------------- Cartesian Forces: Max 0.007234952 RMS 0.001914153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007052379 RMS 0.000620464 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 20 21 22 Eigenvalues --- -0.06066 -0.00146 0.00108 0.00149 0.00294 Eigenvalues --- 0.00425 0.00497 0.00611 0.00785 0.00800 Eigenvalues --- 0.01011 0.01257 0.01385 0.01518 0.01704 Eigenvalues --- 0.01828 0.01929 0.01952 0.02024 0.02064 Eigenvalues --- 0.02299 0.02430 0.02635 0.03069 0.03155 Eigenvalues --- 0.03576 0.04204 0.04399 0.04620 0.04999 Eigenvalues --- 0.05344 0.05697 0.07592 0.08918 0.09356 Eigenvalues --- 0.10437 0.11281 0.11448 0.11604 0.13684 Eigenvalues --- 0.16322 0.18810 0.19533 0.20149 0.23468 Eigenvalues --- 0.25252 0.26321 0.27324 0.28672 0.29390 Eigenvalues --- 0.31406 0.34689 0.35398 0.35822 0.37391 Eigenvalues --- 0.41244 0.41337 0.41871 0.51646 0.54775 Eigenvalues --- 0.60128 0.92901 0.942281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43169 0.41104 0.27484 0.19312 0.17349 D24 R22 R17 D35 D7 1 0.14720 0.13743 0.13462 -0.12303 -0.11993 RFO step: Lambda0=4.402800592D-06 Lambda=-3.80423517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.01106526 RMS(Int)= 0.00032666 Iteration 2 RMS(Cart)= 0.00016780 RMS(Int)= 0.00012944 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08035 0.00004 0.00000 -0.00027 -0.00027 2.08007 R2 2.64326 -0.00009 0.00000 0.00033 0.00031 2.64357 R3 2.62581 0.00025 0.00000 -0.00014 -0.00019 2.62562 R4 2.08032 0.00005 0.00000 -0.00032 -0.00032 2.08000 R5 2.62598 0.00019 0.00000 0.00034 0.00036 2.62634 R6 2.08235 -0.00001 0.00000 -0.00069 -0.00075 2.08161 R7 4.10544 -0.00020 0.00000 -0.00905 -0.00914 4.09630 R8 2.81562 0.00023 0.00000 0.00242 0.00249 2.81811 R9 4.85481 0.00010 0.00000 -0.01202 -0.01183 4.84297 R10 2.08349 -0.00015 0.00000 -0.00106 -0.00106 2.08243 R11 4.11824 -0.00011 0.00000 0.00581 0.00562 4.12385 R12 2.81532 0.00003 0.00000 0.00214 0.00215 2.81748 R13 4.88168 -0.00026 0.00000 -0.00374 -0.00381 4.87787 R14 2.06484 0.00032 0.00000 0.00110 0.00111 2.06596 R15 2.65476 -0.00062 0.00000 -0.00044 -0.00052 2.65424 R16 2.81964 -0.00110 0.00000 -0.00564 -0.00562 2.81402 R17 5.10873 0.00010 0.00000 0.02273 0.02271 5.13144 R18 4.98722 0.00062 0.00000 0.07445 0.07457 5.06179 R19 4.22187 0.00022 0.00000 0.01391 0.01389 4.23576 R20 2.06429 0.00071 0.00000 -0.00015 -0.00015 2.06414 R21 2.81291 -0.00017 0.00000 0.00214 0.00215 2.81506 R22 5.12216 0.00011 0.00000 0.01711 0.01701 5.13916 R23 5.08886 0.00036 0.00000 0.02640 0.02646 5.11532 R24 2.30742 -0.00065 0.00000 -0.00212 -0.00212 2.30530 R25 2.65769 0.00080 0.00000 0.01699 0.01696 2.67465 R26 2.30585 -0.00184 0.00000 0.00126 0.00126 2.30711 R27 2.68323 -0.00705 0.00000 -0.03379 -0.03382 2.64941 R28 2.12631 0.00010 0.00000 0.00112 0.00112 2.12743 R29 2.11845 0.00101 0.00000 0.00013 0.00022 2.11867 R30 2.88695 -0.00227 0.00000 -0.01473 -0.01458 2.87237 R31 2.12652 0.00002 0.00000 0.00083 0.00083 2.12734 R32 2.12233 -0.00001 0.00000 0.00098 0.00099 2.12333 A1 2.09600 0.00015 0.00000 0.00126 0.00127 2.09726 A2 2.10720 0.00007 0.00000 0.00109 0.00109 2.10830 A3 2.06805 -0.00022 0.00000 -0.00255 -0.00256 2.06549 A4 2.09594 0.00017 0.00000 0.00150 0.00148 2.09741 A5 2.06816 -0.00021 0.00000 -0.00284 -0.00277 2.06539 A6 2.10675 0.00004 0.00000 0.00099 0.00095 2.10771 A7 2.09026 -0.00009 0.00000 0.00288 0.00281 2.09307 A8 1.68621 0.00007 0.00000 0.00372 0.00359 1.68980 A9 2.10447 -0.00015 0.00000 -0.00429 -0.00440 2.10007 A10 2.03262 0.00014 0.00000 -0.00380 -0.00375 2.02887 A11 2.09194 -0.00013 0.00000 0.00279 0.00279 2.09474 A12 1.68500 0.00013 0.00000 0.00534 0.00527 1.69027 A13 2.09806 -0.00009 0.00000 -0.00334 -0.00340 2.09466 A14 2.03428 0.00016 0.00000 -0.00149 -0.00146 2.03282 A15 1.59455 -0.00071 0.00000 -0.03796 -0.03804 1.55651 A16 1.86775 0.00013 0.00000 0.00434 0.00434 1.87209 A17 1.76013 0.00020 0.00000 0.01244 0.01251 1.77264 A18 0.90364 0.00016 0.00000 -0.00767 -0.00778 0.89586 A19 1.32460 -0.00066 0.00000 -0.03300 -0.03295 1.29165 A20 2.30644 0.00011 0.00000 0.00547 0.00542 2.31186 A21 1.58719 0.00045 0.00000 0.01037 0.01040 1.59759 A22 0.86488 0.00007 0.00000 -0.00208 -0.00210 0.86279 A23 1.00074 0.00014 0.00000 -0.00796 -0.00801 0.99273 A24 2.20102 0.00011 0.00000 -0.00225 -0.00263 2.19839 A25 2.07351 0.00079 0.00000 0.01499 0.01505 2.08856 A26 1.36504 -0.00053 0.00000 -0.03746 -0.03751 1.32753 A27 0.96749 -0.00062 0.00000 -0.03377 -0.03376 0.93373 A28 1.86766 -0.00061 0.00000 0.00195 0.00185 1.86951 A29 1.57328 -0.00006 0.00000 0.00281 0.00283 1.57611 A30 1.70534 -0.00008 0.00000 0.00270 0.00274 1.70808 A31 2.33914 0.00017 0.00000 0.00983 0.00988 2.34902 A32 2.58610 0.00063 0.00000 0.00206 0.00202 2.58812 A33 1.88979 -0.00017 0.00000 -0.00713 -0.00707 1.88273 A34 1.58556 -0.00056 0.00000 -0.02675 -0.02669 1.55887 A35 1.72962 0.00025 0.00000 0.01121 0.01113 1.74075 A36 0.88943 -0.00004 0.00000 -0.00266 -0.00266 0.88677 A37 2.32504 -0.00017 0.00000 -0.00661 -0.00655 2.31849 A38 1.33745 -0.00061 0.00000 -0.02452 -0.02449 1.31296 A39 1.54251 0.00046 0.00000 0.01230 0.01222 1.55473 A40 0.86191 0.00003 0.00000 -0.00162 -0.00160 0.86031 A41 0.98204 0.00002 0.00000 -0.00216 -0.00216 0.97988 A42 2.18900 0.00039 0.00000 0.00824 0.00785 2.19685 A43 1.87344 -0.00049 0.00000 -0.00529 -0.00523 1.86821 A44 1.61341 -0.00027 0.00000 -0.00576 -0.00573 1.60768 A45 1.76726 -0.00028 0.00000 -0.00542 -0.00539 1.76187 A46 2.08889 0.00043 0.00000 0.01152 0.01148 2.10036 A47 1.33091 -0.00028 0.00000 -0.02408 -0.02394 1.30698 A48 0.92554 -0.00019 0.00000 -0.02103 -0.02085 0.90470 A49 2.30932 0.00021 0.00000 0.00915 0.00907 2.31839 A50 2.51971 0.00054 0.00000 0.01039 0.01031 2.53001 A51 2.34842 0.00038 0.00000 0.00715 0.00717 2.35559 A52 1.90397 -0.00064 0.00000 -0.00651 -0.00656 1.89741 A53 2.03079 0.00026 0.00000 -0.00066 -0.00064 2.03015 A54 2.35482 0.00088 0.00000 -0.00453 -0.00453 2.35029 A55 1.89645 0.00102 0.00000 0.00826 0.00819 1.90464 A56 2.03190 -0.00190 0.00000 -0.00367 -0.00367 2.02823 A57 1.88309 0.00071 0.00000 0.00203 0.00190 1.88499 A58 1.88248 0.00008 0.00000 -0.01319 -0.01301 1.86947 A59 1.91038 0.00000 0.00000 0.00721 0.00722 1.91760 A60 1.98584 0.00025 0.00000 -0.00184 -0.00197 1.98387 A61 2.76208 0.00012 0.00000 -0.00950 -0.01016 2.75192 A62 1.57111 0.00008 0.00000 -0.00431 -0.00439 1.56672 A63 1.85615 0.00004 0.00000 0.00382 0.00433 1.86047 A64 1.90899 -0.00025 0.00000 -0.00101 -0.00177 1.90722 A65 1.91530 -0.00014 0.00000 0.00509 0.00518 1.92048 A66 1.98201 0.00026 0.00000 0.00244 0.00250 1.98451 A67 1.88080 -0.00007 0.00000 -0.00564 -0.00568 1.87512 A68 1.91445 0.00001 0.00000 0.00307 0.00304 1.91749 A69 1.52490 0.00024 0.00000 0.00724 0.00727 1.53217 A70 2.78795 -0.00009 0.00000 -0.00873 -0.00879 2.77916 A71 1.90660 -0.00023 0.00000 -0.00106 -0.00107 1.90552 A72 1.91494 -0.00002 0.00000 0.00267 0.00267 1.91761 A73 1.86086 0.00003 0.00000 -0.00194 -0.00195 1.85891 D1 0.00695 0.00001 0.00000 -0.00204 -0.00202 0.00493 D2 -2.96774 -0.00003 0.00000 0.00023 0.00018 -2.96756 D3 2.98436 0.00000 0.00000 -0.00330 -0.00326 2.98110 D4 0.00967 -0.00004 0.00000 -0.00103 -0.00106 0.00861 D5 0.02227 -0.00006 0.00000 0.00157 0.00154 0.02381 D6 1.83231 -0.00007 0.00000 -0.00014 -0.00012 1.83219 D7 -2.74505 0.00009 0.00000 0.00813 0.00810 -2.73695 D8 -2.95405 -0.00006 0.00000 0.00282 0.00277 -2.95127 D9 -1.14401 -0.00006 0.00000 0.00112 0.00112 -1.14289 D10 0.56182 0.00009 0.00000 0.00938 0.00934 0.57116 D11 2.95300 0.00022 0.00000 0.00119 0.00133 2.95434 D12 1.15259 0.00001 0.00000 0.00050 0.00054 1.15313 D13 -0.55372 -0.00007 0.00000 -0.01597 -0.01585 -0.56957 D14 -0.02061 0.00017 0.00000 0.00342 0.00349 -0.01712 D15 -1.82102 -0.00004 0.00000 0.00274 0.00269 -1.81833 D16 2.75585 -0.00012 0.00000 -0.01374 -0.01370 2.74216 D17 3.01495 -0.00005 0.00000 0.01319 0.01316 3.02810 D18 -1.02392 -0.00019 0.00000 -0.00364 -0.00365 -1.02756 D19 0.92601 -0.00073 0.00000 0.00497 0.00501 0.93103 D20 -2.53222 -0.00003 0.00000 -0.00097 -0.00094 -2.53316 D21 -1.61899 0.00037 0.00000 0.03504 0.03567 -1.58332 D22 2.65170 0.00027 0.00000 0.03391 0.03390 2.68560 D23 0.50203 0.00027 0.00000 0.02313 0.02303 0.52506 D24 1.16904 0.00005 0.00000 0.01978 0.02042 1.18947 D25 -0.84345 -0.00005 0.00000 0.01865 0.01865 -0.82479 D26 -2.99312 -0.00005 0.00000 0.00787 0.00778 -2.98533 D27 0.97492 0.00021 0.00000 -0.00072 -0.00072 0.97420 D28 -3.07470 0.00035 0.00000 -0.00524 -0.00508 -3.07978 D29 -0.97574 0.00070 0.00000 0.00254 0.00256 -0.97318 D30 2.54255 -0.00004 0.00000 -0.00303 -0.00301 2.53954 D31 -0.56357 -0.00014 0.00000 -0.00272 -0.00265 -0.56623 D32 1.55077 -0.00031 0.00000 -0.00646 -0.00641 1.54436 D33 -2.71312 -0.00031 0.00000 -0.01026 -0.01025 -2.72337 D34 2.94035 0.00006 0.00000 0.00272 0.00278 2.94313 D35 -1.22849 -0.00011 0.00000 -0.00102 -0.00098 -1.22947 D36 0.79080 -0.00011 0.00000 -0.00481 -0.00482 0.78599 D37 0.02766 -0.00002 0.00000 0.00227 0.00230 0.02996 D38 0.05349 -0.00008 0.00000 0.00076 0.00080 0.05429 D39 -1.79992 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0.02289 0.02288 2.63126 D58 0.00488 -0.00005 0.00000 -0.00693 -0.00705 -0.00217 D59 -2.36857 0.00004 0.00000 -0.01227 -0.01237 -2.38094 D60 -2.76122 0.00007 0.00000 -0.01015 -0.01026 -2.77148 D61 0.53823 -0.00008 0.00000 -0.00168 -0.00168 0.53655 D62 0.56406 -0.00014 0.00000 -0.00319 -0.00318 0.56088 D63 -1.28935 0.00060 0.00000 0.03557 0.03564 -1.25371 D64 2.39034 -0.00008 0.00000 0.00574 0.00571 2.39605 D65 0.01689 0.00000 0.00000 0.00040 0.00039 0.01728 D66 -0.37576 0.00003 0.00000 0.00253 0.00250 -0.37326 D67 0.94042 0.00012 0.00000 -0.00529 -0.00537 0.93505 D68 0.96625 0.00005 0.00000 -0.00680 -0.00687 0.95938 D69 -0.88715 0.00080 0.00000 0.03196 0.03195 -0.85520 D70 2.79253 0.00011 0.00000 0.00213 0.00202 2.79455 D71 0.41908 0.00020 0.00000 -0.00321 -0.00330 0.41578 D72 0.02643 0.00023 0.00000 -0.00108 -0.00119 0.02524 D73 1.18198 -0.00009 0.00000 0.01327 0.01320 1.19518 D74 -1.96411 -0.00009 0.00000 0.00883 0.00868 -1.95544 D75 0.77612 -0.00019 0.00000 0.01242 0.01238 0.78850 D76 -2.36998 -0.00019 0.00000 0.00799 0.00786 -2.36211 D77 -0.52217 0.00042 0.00000 0.04653 0.04661 -0.47556 D78 2.61492 0.00041 0.00000 0.04210 0.04209 2.65701 D79 3.13198 -0.00007 0.00000 0.02371 0.02374 -3.12746 D80 -0.01412 -0.00007 0.00000 0.01927 0.01922 0.00510 D81 1.25727 0.00058 0.00000 0.01114 0.01105 1.26832 D82 -1.88882 0.00058 0.00000 0.00670 0.00653 -1.88230 D83 0.69966 0.00043 0.00000 0.00519 0.00522 0.70488 D84 -2.44644 0.00043 0.00000 0.00076 0.00070 -2.44573 D85 -0.06623 0.00056 0.00000 0.08684 0.08652 0.02029 D86 2.61605 0.00019 0.00000 0.00848 0.00846 2.62451 D87 1.35478 0.00013 0.00000 0.07468 0.07435 1.42913 D88 -2.24613 -0.00025 0.00000 -0.00369 -0.00371 -2.24983 D89 -2.71222 0.00034 0.00000 0.07739 0.07710 -2.63512 D90 -0.02994 -0.00003 0.00000 -0.00097 -0.00096 -0.03089 D91 -0.71983 -0.00053 0.00000 0.08750 0.08728 -0.63256 D92 1.96245 -0.00090 0.00000 0.00913 0.00922 1.97167 D93 -1.16643 -0.00006 0.00000 -0.02625 -0.02623 -1.19266 D94 1.96934 -0.00005 0.00000 -0.01204 -0.01208 1.95726 D95 -0.77141 0.00004 0.00000 -0.02493 -0.02488 -0.79629 D96 2.36436 0.00005 0.00000 -0.01071 -0.01073 2.35363 D97 -3.13000 0.00017 0.00000 -0.02141 -0.02140 3.13179 D98 0.00577 0.00018 0.00000 -0.00719 -0.00725 -0.00148 D99 0.51309 -0.00048 0.00000 -0.04842 -0.04842 0.46467 D100 -2.63433 -0.00047 0.00000 -0.03421 -0.03426 -2.66859 D101 -1.20738 -0.00062 0.00000 -0.02973 -0.02976 -1.23713 D102 1.92839 -0.00062 0.00000 -0.01551 -0.01560 1.91279 D103 -0.65384 -0.00070 0.00000 -0.02723 -0.02726 -0.68109 D104 2.48193 -0.00069 0.00000 -0.01301 -0.01310 2.46883 D105 -2.64848 -0.00009 0.00000 -0.00001 -0.00004 -2.64852 D106 -0.10197 -0.00039 0.00000 -0.00489 -0.00498 -0.10695 D107 -0.02992 -0.00003 0.00000 -0.00099 -0.00097 -0.03089 D108 2.51659 -0.00033 0.00000 -0.00587 -0.00591 2.51068 D109 2.16794 0.00048 0.00000 0.01212 0.01222 2.18016 D110 -1.56873 0.00019 0.00000 0.00723 0.00728 -1.56145 D111 -2.05881 0.00085 0.00000 0.00806 0.00809 -2.05072 D112 0.48770 0.00056 0.00000 0.00317 0.00316 0.49086 D113 0.01768 0.00020 0.00000 -0.02368 -0.02371 -0.00602 D114 -3.12749 0.00020 0.00000 -0.02718 -0.02725 3.12845 D115 -0.01461 -0.00023 0.00000 0.01924 0.01930 0.00468 D116 3.12237 -0.00022 0.00000 0.03047 0.03051 -3.13030 D117 0.04124 -0.00010 0.00000 -0.01276 -0.01277 0.02847 D118 0.87591 -0.00015 0.00000 -0.01284 -0.01290 0.86301 D119 -2.05858 -0.00002 0.00000 -0.00643 -0.00641 -2.06500 D120 2.19052 0.00008 0.00000 -0.00500 -0.00496 2.18555 D121 -0.81914 0.00006 0.00000 0.00053 0.00056 -0.81857 D122 0.01553 0.00001 0.00000 0.00045 0.00043 0.01597 D123 -2.91896 0.00014 0.00000 0.00685 0.00692 -2.91204 D124 1.33014 0.00024 0.00000 0.00828 0.00837 1.33851 D125 2.14746 0.00000 0.00000 -0.03164 -0.03193 2.11553 D126 2.98213 -0.00005 0.00000 -0.03172 -0.03206 2.95007 D127 0.04764 0.00007 0.00000 -0.02531 -0.02557 0.02206 D128 -1.98645 0.00018 0.00000 -0.02388 -0.02412 -2.01057 D129 -2.10574 -0.00017 0.00000 -0.02472 -0.02476 -2.13050 D130 -1.27107 -0.00022 0.00000 -0.02480 -0.02489 -1.29596 D131 2.07762 -0.00010 0.00000 -0.01839 -0.01841 2.05921 D132 0.04354 0.00001 0.00000 -0.01696 -0.01696 0.02658 Item Value Threshold Converged? Maximum Force 0.007052 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.060117 0.001800 NO RMS Displacement 0.011086 0.001200 NO Predicted change in Energy=-1.088033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051556 0.739553 -0.368693 2 1 0 1.492186 1.284585 -1.217448 3 6 0 1.109226 -0.657468 -0.324248 4 1 0 1.599494 -1.217007 -1.135460 5 6 0 0.364947 -1.317918 0.646011 6 1 0 0.247780 -2.412171 0.598386 7 6 0 0.261332 1.397205 0.565928 8 1 0 0.050485 2.472644 0.450505 9 6 0 -1.590488 -0.775742 -0.116297 10 1 0 -2.045974 -1.433940 0.628365 11 6 0 -1.658667 0.627111 -0.128890 12 1 0 -2.162419 1.250106 0.613551 13 6 0 -1.492824 -1.222483 -1.533459 14 6 0 -1.600324 1.054221 -1.554822 15 8 0 -1.629714 2.130636 -2.130138 16 8 0 -1.422041 -2.303914 -2.093534 17 8 0 -1.497231 -0.081293 -2.370666 18 6 0 0.135817 -0.687485 1.977912 19 1 0 0.974625 -1.020647 2.650820 20 1 0 -0.812038 -1.082081 2.428301 21 6 0 0.099438 0.831492 1.935845 22 1 0 0.935394 1.239146 2.570109 23 1 0 -0.857807 1.203366 2.391811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100727 0.000000 3 C 1.398917 2.171643 0.000000 4 H 2.171703 2.505234 1.100686 0.000000 5 C 2.394629 3.393548 1.389802 2.169775 0.000000 6 H 3.393327 4.302535 2.161557 2.502353 1.101538 7 C 1.389416 2.169820 2.394372 3.394039 2.718280 8 H 2.162598 2.504407 3.393932 4.304443 3.808605 9 C 3.056177 3.867862 2.710293 3.377779 2.167670 10 H 3.913169 4.828662 3.386099 4.055560 2.413776 11 C 2.723133 3.397809 3.057701 3.876798 2.911808 12 H 3.399280 4.087773 3.901534 4.826766 3.603246 13 C 3.417621 3.910951 2.924397 3.117830 2.865399 14 C 2.922052 3.119377 3.433053 3.946287 3.785896 15 O 3.496714 3.360813 4.305410 4.756457 4.855740 16 O 4.284443 4.705058 3.499782 3.350962 3.416230 17 O 3.343351 3.483123 3.363543 3.522114 3.754636 18 C 2.895095 3.992383 2.499674 3.480780 1.491277 19 H 3.495952 4.532710 3.000174 3.842516 2.116444 20 H 3.822893 4.919557 3.383501 4.305123 2.148830 21 C 2.495171 3.476823 2.888719 3.984900 2.520740 22 H 2.983227 3.828534 3.464775 4.494992 3.250560 23 H 3.388388 4.307646 3.835219 4.933373 3.301488 6 7 8 9 10 6 H 0.000000 7 C 3.809539 0.000000 8 H 4.891034 1.101974 0.000000 9 C 2.562792 2.935364 3.683214 0.000000 10 H 2.493821 3.652799 4.437135 1.093258 0.000000 11 C 3.660697 2.182250 2.581258 1.404565 2.229658 12 H 4.384240 2.428678 2.533403 2.227968 2.686611 13 C 2.998304 3.787777 4.468990 1.489116 2.241466 14 C 4.479696 2.842708 2.959465 2.327706 3.340039 15 O 5.622004 3.373833 3.098347 3.536117 4.526457 16 O 3.169615 4.858474 5.608563 2.504627 2.924873 17 O 4.158525 3.728550 4.108165 2.360749 3.335410 18 C 2.211373 2.520989 3.510935 2.715442 2.671831 19 H 2.584014 3.271325 4.230662 3.781100 3.658572 20 H 2.498188 3.281374 4.158328 2.678582 2.210468 21 C 3.511716 1.490944 2.214049 3.106499 3.382969 22 H 4.206259 2.120396 2.607164 4.201979 4.450204 23 H 4.184592 2.150324 2.490929 3.277848 3.387752 11 12 13 14 15 11 C 0.000000 12 H 1.092295 0.000000 13 C 2.328371 3.342410 0.000000 14 C 1.489668 2.248592 2.279340 0.000000 15 O 2.503281 2.930348 3.408544 1.220869 0.000000 16 O 3.536485 4.528524 1.219914 3.405741 4.439562 17 O 2.356577 3.334764 1.415362 1.402006 2.228909 18 C 3.063813 3.301155 3.907483 4.304410 5.285355 19 H 4.168467 4.375823 4.861814 5.350035 6.290526 20 H 3.190194 3.248990 4.022278 4.588077 5.636444 21 C 2.719529 2.653243 4.334764 3.888903 4.605427 22 H 3.793196 3.663971 5.366109 4.845526 5.428338 23 H 2.706913 2.205992 4.657868 4.018643 4.680137 16 17 18 19 20 16 O 0.000000 17 O 2.241094 0.000000 18 C 4.649348 4.684490 0.000000 19 H 5.468060 5.675190 1.125789 0.000000 20 H 4.723555 4.949864 1.121153 1.801515 0.000000 21 C 5.327436 4.682795 1.519994 2.169691 2.176020 22 H 6.313505 5.663257 2.168393 2.261574 2.908904 23 H 5.721686 4.973972 2.175757 2.893291 2.286196 21 22 23 21 C 0.000000 22 H 1.125742 0.000000 23 H 1.123617 1.802399 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 -0.871032 0.673763 1.452058 2 1 0 -0.378585 1.214373 2.274758 3 6 0 -0.876445 -0.725027 1.433987 4 1 0 -0.392367 -1.290643 2.244701 5 6 0 -1.318169 -1.368218 0.283885 6 1 0 -1.170283 -2.453847 0.170195 7 6 0 -1.317315 1.349777 0.323203 8 1 0 -1.160042 2.436768 0.233404 9 6 0 0.290365 -0.711365 -1.012245 10 1 0 -0.099486 -1.361932 -1.799641 11 6 0 0.273140 0.693078 -1.018964 12 1 0 -0.147444 1.324246 -1.804995 13 6 0 1.489712 -1.131210 -0.235867 14 6 0 1.460995 1.147937 -0.243583 15 8 0 1.926587 2.236848 0.053093 16 8 0 1.987715 -2.202264 0.069132 17 8 0 2.166983 0.026872 0.215130 18 6 0 -2.386408 -0.756447 -0.557845 19 1 0 -3.371729 -1.146251 -0.177588 20 1 0 -2.288178 -1.112480 -1.616418 21 6 0 -2.399030 0.762986 -0.518511 22 1 0 -3.382198 1.113867 -0.097135 23 1 0 -2.334854 1.172612 -1.562830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549977 0.8521709 0.6482591 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.1404319465 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=895364. SCF Done: E(RAM1) = -0.512853665848E-01 A.U. after 14 cycles Convg = 0.9849D-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 -0.000039045 0.001036167 -0.000317409 2 1 -0.000057625 0.000015439 -0.000082826 3 6 -0.000097119 -0.000927901 -0.000252278 4 1 0.000005532 -0.000029600 -0.000035045 5 6 0.000568200 -0.000354378 0.000569810 6 1 -0.000057307 -0.000581524 0.000244328 7 6 0.000335830 -0.000191232 0.001174752 8 1 -0.000324415 0.000008965 0.000231418 9 6 -0.004067415 -0.000966425 -0.000927266 10 1 0.001624254 -0.000340395 0.001051777 11 6 -0.002899337 0.000577885 -0.001684081 12 1 0.001523709 0.000965486 0.000766621 13 6 0.001779984 0.003104967 -0.002146974 14 6 0.000784649 0.003333704 0.002168906 15 8 -0.000250087 0.001008441 0.000088453 16 8 -0.000244311 0.000973782 -0.000165799 17 8 0.000442047 -0.007962856 -0.001099337 18 6 0.001504908 -0.002015563 -0.001231039 19 1 0.000051700 0.000247481 0.000616147 20 1 -0.000561786 -0.000247776 0.000821092 21 6 -0.000855043 0.002300197 -0.000142296 22 1 0.000149187 0.000113126 0.000151939 23 1 0.000683490 -0.000067991 0.000199106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962856 RMS 0.001519611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005040355 RMS 0.000503349 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 21 22 23 Eigenvalues --- -0.06069 -0.00212 0.00127 0.00147 0.00381 Eigenvalues --- 0.00457 0.00554 0.00654 0.00791 0.00800 Eigenvalues --- 0.01024 0.01258 0.01376 0.01518 0.01701 Eigenvalues --- 0.01834 0.01928 0.01951 0.02025 0.02063 Eigenvalues --- 0.02295 0.02422 0.02629 0.03059 0.03135 Eigenvalues --- 0.03585 0.04156 0.04379 0.04615 0.04965 Eigenvalues --- 0.05339 0.05691 0.07587 0.09002 0.09354 Eigenvalues --- 0.10440 0.11276 0.11448 0.11601 0.13686 Eigenvalues --- 0.16397 0.18793 0.19746 0.20406 0.23530 Eigenvalues --- 0.25243 0.26282 0.27396 0.28659 0.29366 Eigenvalues --- 0.31429 0.34649 0.35394 0.35822 0.37443 Eigenvalues --- 0.41243 0.41337 0.41881 0.51659 0.54773 Eigenvalues --- 0.60122 0.92943 0.942361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43042 0.40682 0.27063 0.18787 0.17148 D24 R17 R22 D35 D25 1 0.14929 0.14245 0.14234 -0.12170 0.11625 RFO step: Lambda0=4.612891207D-05 Lambda=-2.67696853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.01181996 RMS(Int)= 0.00023960 Iteration 2 RMS(Cart)= 0.00016526 RMS(Int)= 0.00011350 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08007 0.00005 0.00000 -0.00013 -0.00013 2.07994 R2 2.64357 0.00116 0.00000 -0.00201 -0.00203 2.64154 R3 2.62562 0.00030 0.00000 0.00580 0.00576 2.63138 R4 2.08000 0.00004 0.00000 -0.00013 -0.00013 2.07986 R5 2.62634 0.00021 0.00000 0.00545 0.00547 2.63181 R6 2.08161 0.00017 0.00000 0.00111 0.00107 2.08267 R7 4.09630 0.00035 0.00000 -0.01618 -0.01620 4.08010 R8 2.81811 -0.00003 0.00000 0.00120 0.00136 2.81946 R9 4.84297 0.00049 0.00000 -0.01439 -0.01426 4.82871 R10 2.08243 0.00006 0.00000 0.00048 0.00051 2.08294 R11 4.12385 0.00009 0.00000 -0.03280 -0.03285 4.09101 R12 2.81748 -0.00046 0.00000 -0.00106 -0.00095 2.81652 R13 4.87787 -0.00008 0.00000 -0.03106 -0.03106 4.84681 R14 2.06596 -0.00014 0.00000 -0.00110 -0.00110 2.06486 R15 2.65424 0.00140 0.00000 0.00929 0.00934 2.66358 R16 2.81402 0.00048 0.00000 0.00569 0.00579 2.81981 R17 5.13144 0.00032 0.00000 0.02606 0.02597 5.15742 R18 5.06179 0.00049 0.00000 0.08642 0.08639 5.14818 R19 4.23576 0.00048 0.00000 0.01983 0.01983 4.25559 R20 2.06414 0.00037 0.00000 0.00079 0.00079 2.06493 R21 2.81506 0.00011 0.00000 -0.00495 -0.00498 2.81008 R22 5.13916 0.00020 0.00000 0.00862 0.00847 5.14763 R23 5.11532 0.00030 0.00000 0.02452 0.02453 5.13985 R24 2.30530 -0.00080 0.00000 0.00225 0.00225 2.30755 R25 2.67465 -0.00356 0.00000 -0.02412 -0.02417 2.65047 R26 2.30711 0.00085 0.00000 -0.00118 -0.00118 2.30593 R27 2.64941 0.00504 0.00000 0.02853 0.02839 2.67780 R28 2.12743 0.00033 0.00000 0.00065 0.00065 2.12809 R29 2.11867 0.00078 0.00000 -0.00107 -0.00100 2.11768 R30 2.87237 0.00206 0.00000 0.00825 0.00834 2.88072 R31 2.12734 0.00024 0.00000 0.00016 0.00016 2.12751 R32 2.12333 -0.00027 0.00000 -0.00040 -0.00034 2.12299 A1 2.09726 -0.00005 0.00000 0.00178 0.00180 2.09906 A2 2.10830 -0.00006 0.00000 -0.00103 -0.00101 2.10728 A3 2.06549 0.00010 0.00000 -0.00093 -0.00096 2.06453 A4 2.09741 0.00000 0.00000 0.00234 0.00234 2.09975 A5 2.06539 0.00003 0.00000 -0.00185 -0.00183 2.06356 A6 2.10771 -0.00003 0.00000 -0.00039 -0.00041 2.10730 A7 2.09307 0.00010 0.00000 0.00268 0.00259 2.09566 A8 1.68980 -0.00021 0.00000 -0.00169 -0.00174 1.68807 A9 2.10007 -0.00010 0.00000 -0.00834 -0.00847 2.09160 A10 2.02887 0.00005 0.00000 -0.00002 0.00006 2.02894 A11 2.09474 0.00002 0.00000 -0.00085 -0.00091 2.09382 A12 1.69027 -0.00018 0.00000 -0.00113 -0.00115 1.68912 A13 2.09466 0.00013 0.00000 -0.00102 -0.00110 2.09356 A14 2.03282 -0.00010 0.00000 -0.00329 -0.00326 2.02956 A15 1.55651 -0.00032 0.00000 -0.01348 -0.01342 1.54309 A16 1.87209 0.00006 0.00000 0.00019 0.00019 1.87228 A17 1.77264 -0.00019 0.00000 -0.01027 -0.01028 1.76236 A18 0.89586 0.00004 0.00000 -0.00988 -0.00999 0.88586 A19 1.29165 -0.00035 0.00000 -0.01501 -0.01491 1.27674 A20 2.31186 0.00005 0.00000 0.00187 0.00184 2.31371 A21 1.59759 -0.00009 0.00000 -0.00495 -0.00486 1.59273 A22 0.86279 -0.00004 0.00000 -0.00116 -0.00115 0.86164 A23 0.99273 -0.00001 0.00000 -0.00786 -0.00785 0.98488 A24 2.19839 0.00022 0.00000 0.01253 0.01242 2.21081 A25 2.08856 0.00013 0.00000 0.01307 0.01304 2.10160 A26 1.32753 -0.00015 0.00000 -0.00645 -0.00637 1.32116 A27 0.93373 -0.00022 0.00000 -0.00201 -0.00186 0.93187 A28 1.86951 -0.00010 0.00000 -0.01210 -0.01229 1.85722 A29 1.57611 0.00004 0.00000 0.00266 0.00260 1.57871 A30 1.70808 0.00007 0.00000 0.00591 0.00575 1.71382 A31 2.34902 -0.00025 0.00000 -0.01524 -0.01538 2.33363 A32 2.58812 -0.00008 0.00000 -0.01082 -0.01116 2.57696 A33 1.88273 -0.00002 0.00000 0.00067 0.00061 1.88334 A34 1.55887 -0.00034 0.00000 -0.02039 -0.02040 1.53847 A35 1.74075 0.00000 0.00000 0.00505 0.00505 1.74580 A36 0.88677 -0.00017 0.00000 -0.00100 -0.00105 0.88572 A37 2.31849 0.00001 0.00000 0.00402 0.00396 2.32245 A38 1.31296 -0.00038 0.00000 -0.02109 -0.02106 1.29190 A39 1.55473 0.00005 0.00000 0.00235 0.00229 1.55702 A40 0.86031 -0.00012 0.00000 0.00057 0.00059 0.86089 A41 0.97988 -0.00015 0.00000 0.00177 0.00177 0.98164 A42 2.19685 0.00025 0.00000 -0.00038 -0.00052 2.19632 A43 1.86821 -0.00014 0.00000 0.00872 0.00873 1.87694 A44 1.60768 0.00009 0.00000 -0.00268 -0.00269 1.60499 A45 1.76187 0.00005 0.00000 -0.00924 -0.00922 1.75265 A46 2.10036 0.00009 0.00000 0.00000 -0.00003 2.10033 A47 1.30698 -0.00021 0.00000 -0.01648 -0.01648 1.29050 A48 0.90470 -0.00010 0.00000 -0.01266 -0.01257 0.89213 A49 2.31839 -0.00014 0.00000 0.00315 0.00312 2.32151 A50 2.53001 -0.00007 0.00000 0.00426 0.00419 2.53420 A51 2.35559 0.00004 0.00000 -0.00982 -0.00989 2.34570 A52 1.89741 0.00128 0.00000 0.01390 0.01402 1.91143 A53 2.03015 -0.00132 0.00000 -0.00412 -0.00418 2.02597 A54 2.35029 -0.00022 0.00000 0.00422 0.00425 2.35454 A55 1.90464 -0.00088 0.00000 -0.00858 -0.00865 1.89599 A56 2.02823 0.00110 0.00000 0.00434 0.00437 2.03260 A57 1.88499 -0.00016 0.00000 -0.00199 -0.00214 1.88285 A58 1.86947 0.00024 0.00000 -0.00423 -0.00385 1.86562 A59 1.91760 -0.00002 0.00000 0.00716 0.00728 1.92489 A60 1.98387 0.00010 0.00000 0.00105 0.00082 1.98469 A61 2.75192 0.00033 0.00000 -0.00267 -0.00374 2.74818 A62 1.56672 -0.00008 0.00000 -0.00827 -0.00828 1.55844 A63 1.86047 -0.00001 0.00000 0.00543 0.00555 1.86603 A64 1.90722 -0.00020 0.00000 -0.00693 -0.00738 1.89984 A65 1.92048 -0.00011 0.00000 -0.00234 -0.00231 1.91817 A66 1.98451 -0.00017 0.00000 -0.00520 -0.00517 1.97934 A67 1.87512 0.00005 0.00000 0.00062 0.00061 1.87573 A68 1.91749 0.00010 0.00000 0.00372 0.00372 1.92121 A69 1.53217 -0.00004 0.00000 0.00880 0.00876 1.54093 A70 2.77916 0.00002 0.00000 -0.01311 -0.01308 2.76607 A71 1.90552 -0.00001 0.00000 -0.00173 -0.00187 1.90365 A72 1.91761 0.00008 0.00000 0.00211 0.00210 1.91971 A73 1.85891 -0.00004 0.00000 0.00077 0.00088 1.85979 D1 0.00493 0.00003 0.00000 -0.00215 -0.00215 0.00279 D2 -2.96756 0.00001 0.00000 -0.00274 -0.00276 -2.97032 D3 2.98110 0.00001 0.00000 -0.00344 -0.00340 2.97770 D4 0.00861 -0.00001 0.00000 -0.00402 -0.00402 0.00459 D5 0.02381 0.00008 0.00000 -0.00133 -0.00132 0.02249 D6 1.83219 -0.00016 0.00000 -0.00334 -0.00336 1.82883 D7 -2.73695 -0.00003 0.00000 0.01485 0.01484 -2.72210 D8 -2.95127 0.00010 0.00000 -0.00031 -0.00034 -2.95161 D9 -1.14289 -0.00013 0.00000 -0.00233 -0.00237 -1.14526 D10 0.57116 -0.00001 0.00000 0.01587 0.01583 0.58699 D11 2.95434 -0.00003 0.00000 -0.00067 -0.00062 2.95372 D12 1.15313 0.00002 0.00000 -0.00007 -0.00008 1.15305 D13 -0.56957 0.00014 0.00000 -0.01768 -0.01759 -0.58716 D14 -0.01712 -0.00005 0.00000 -0.00152 -0.00151 -0.01863 D15 -1.81833 0.00000 0.00000 -0.00093 -0.00097 -1.81930 D16 2.74216 0.00012 0.00000 -0.01854 -0.01848 2.72368 D17 3.02810 -0.00009 0.00000 -0.00175 -0.00175 3.02636 D18 -1.02756 0.00003 0.00000 0.00657 0.00650 -1.02106 D19 0.93103 -0.00013 0.00000 -0.01103 -0.01121 0.91982 D20 -2.53316 -0.00002 0.00000 0.00245 0.00261 -2.53055 D21 -1.58332 -0.00003 0.00000 0.04107 0.04141 -1.54192 D22 2.68560 -0.00014 0.00000 0.03330 0.03321 2.71882 D23 0.52506 -0.00005 0.00000 0.03009 0.03002 0.55508 D24 1.18947 0.00015 0.00000 0.02532 0.02569 1.21516 D25 -0.82479 0.00004 0.00000 0.01754 0.01750 -0.80729 D26 -2.98533 0.00013 0.00000 0.01433 0.01430 -2.97103 D27 0.97420 0.00006 0.00000 0.01075 0.01073 0.98493 D28 -3.07978 0.00019 0.00000 0.00238 0.00235 -3.07743 D29 -0.97318 0.00022 0.00000 -0.00111 -0.00115 -0.97433 D30 2.53954 0.00009 0.00000 -0.00243 -0.00241 2.53713 D31 -0.56623 0.00016 0.00000 -0.00128 -0.00124 -0.56747 D32 1.54436 0.00008 0.00000 -0.00631 -0.00641 1.53795 D33 -2.72337 0.00011 0.00000 -0.00313 -0.00309 -2.72646 D34 2.94313 0.00002 0.00000 0.01384 0.01387 2.95700 D35 -1.22947 -0.00006 0.00000 0.00882 0.00870 -1.22076 D36 0.78599 -0.00003 0.00000 0.01200 0.01203 0.79801 D37 0.02996 -0.00007 0.00000 -0.00993 -0.00991 0.02005 D38 0.05429 -0.00008 0.00000 -0.01508 -0.01507 0.03922 D39 -1.76030 0.00026 0.00000 0.01679 0.01687 -1.74343 D40 1.88945 -0.00014 0.00000 -0.00023 -0.00016 1.88929 D41 -0.48931 0.00003 0.00000 -0.00570 -0.00563 -0.49494 D42 -0.87986 0.00009 0.00000 -0.00649 -0.00638 -0.88623 D43 0.03460 -0.00005 0.00000 -0.01235 -0.01235 0.02225 D44 0.05893 -0.00006 0.00000 -0.01750 -0.01751 0.04143 D45 -1.75565 0.00028 0.00000 0.01438 0.01442 -1.74123 D46 1.89410 -0.00012 0.00000 -0.00265 -0.00261 1.89149 D47 -0.48467 0.00005 0.00000 -0.00812 -0.00807 -0.49274 D48 -0.87521 0.00011 0.00000 -0.00891 -0.00882 -0.88403 D49 1.80922 -0.00035 0.00000 -0.02169 -0.02174 1.78747 D50 1.83355 -0.00035 0.00000 -0.02684 -0.02690 1.80665 D51 0.01896 -0.00001 0.00000 0.00503 0.00503 0.02399 D52 -2.61447 -0.00042 0.00000 -0.01199 -0.01200 -2.62647 D53 1.28995 -0.00025 0.00000 -0.01746 -0.01747 1.27248 D54 0.89940 -0.00018 0.00000 -0.01825 -0.01821 0.88119 D55 -1.86167 0.00016 0.00000 0.00681 0.00681 -1.85486 D56 -1.83734 0.00015 0.00000 0.00166 0.00165 -1.83568 D57 2.63126 0.00049 0.00000 0.03353 0.03359 2.66485 D58 -0.00217 0.00009 0.00000 0.01651 0.01656 0.01439 D59 -2.38094 0.00026 0.00000 0.01104 0.01109 -2.36985 D60 -2.77148 0.00032 0.00000 0.01025 0.01034 -2.76114 D61 0.53655 -0.00014 0.00000 -0.01290 -0.01295 0.52360 D62 0.56088 -0.00014 0.00000 -0.01805 -0.01810 0.54278 D63 -1.25371 0.00020 0.00000 0.01383 0.01383 -1.23988 D64 2.39605 -0.00021 0.00000 -0.00319 -0.00320 2.39284 D65 0.01728 -0.00004 0.00000 -0.00866 -0.00867 0.00861 D66 -0.37326 0.00002 0.00000 -0.00946 -0.00941 -0.38268 D67 0.93505 -0.00002 0.00000 -0.01862 -0.01877 0.91629 D68 0.95938 -0.00002 0.00000 -0.02377 -0.02393 0.93546 D69 -0.85520 0.00032 0.00000 0.00810 0.00801 -0.84720 D70 2.79455 -0.00009 0.00000 -0.00892 -0.00902 2.78553 D71 0.41578 0.00008 0.00000 -0.01439 -0.01449 0.40129 D72 0.02524 0.00015 0.00000 -0.01518 -0.01524 0.01000 D73 1.19518 -0.00005 0.00000 0.00958 0.00954 1.20472 D74 -1.95544 -0.00012 0.00000 0.00346 0.00343 -1.95200 D75 0.78850 -0.00008 0.00000 0.00582 0.00581 0.79431 D76 -2.36211 -0.00015 0.00000 -0.00030 -0.00030 -2.36242 D77 -0.47556 0.00040 0.00000 0.02815 0.02828 -0.44729 D78 2.65701 0.00033 0.00000 0.02203 0.02217 2.67917 D79 -3.12746 -0.00010 0.00000 0.00130 0.00143 -3.12603 D80 0.00510 -0.00017 0.00000 -0.00482 -0.00468 0.00043 D81 1.26832 0.00012 0.00000 0.02082 0.02074 1.28907 D82 -1.88230 0.00005 0.00000 0.01470 0.01463 -1.86766 D83 0.70488 0.00018 0.00000 0.04466 0.04443 0.74932 D84 -2.44573 0.00011 0.00000 0.03855 0.03832 -2.40741 D85 0.02029 0.00019 0.00000 0.10028 0.10021 0.12050 D86 2.62451 0.00018 0.00000 0.01644 0.01646 2.64098 D87 1.42913 -0.00014 0.00000 0.08591 0.08589 1.51502 D88 -2.24983 -0.00015 0.00000 0.00207 0.00215 -2.24769 D89 -2.63512 0.00010 0.00000 0.09937 0.09926 -2.53585 D90 -0.03089 0.00009 0.00000 0.01553 0.01552 -0.01538 D91 -0.63256 -0.00012 0.00000 0.07738 0.07728 -0.55528 D92 1.97167 -0.00013 0.00000 -0.00647 -0.00647 1.96520 D93 -1.19266 0.00003 0.00000 -0.02178 -0.02178 -1.21445 D94 1.95726 -0.00002 0.00000 -0.01763 -0.01760 1.93965 D95 -0.79629 0.00009 0.00000 -0.01944 -0.01944 -0.81573 D96 2.35363 0.00003 0.00000 -0.01529 -0.01526 2.33837 D97 3.13179 0.00009 0.00000 -0.02725 -0.02728 3.10451 D98 -0.00148 0.00004 0.00000 -0.02310 -0.02310 -0.02457 D99 0.46467 -0.00035 0.00000 -0.04281 -0.04281 0.42185 D100 -2.66859 -0.00040 0.00000 -0.03865 -0.03863 -2.70723 D101 -1.23713 -0.00002 0.00000 -0.01969 -0.01967 -1.25681 D102 1.91279 -0.00007 0.00000 -0.01554 -0.01549 1.89730 D103 -0.68109 -0.00030 0.00000 -0.02074 -0.02072 -0.70181 D104 2.46883 -0.00035 0.00000 -0.01659 -0.01654 2.45229 D105 -2.64852 0.00005 0.00000 0.00403 0.00408 -2.64444 D106 -0.10695 -0.00013 0.00000 -0.01316 -0.01309 -0.12004 D107 -0.03089 0.00009 0.00000 0.01544 0.01547 -0.01542 D108 2.51068 -0.00009 0.00000 -0.00175 -0.00170 2.50899 D109 2.18016 0.00036 0.00000 0.01843 0.01849 2.19865 D110 -1.56145 0.00018 0.00000 0.00124 0.00132 -1.56013 D111 -2.05072 0.00027 0.00000 0.00408 0.00409 -2.04663 D112 0.49086 0.00009 0.00000 -0.01311 -0.01308 0.47777 D113 -0.00602 0.00020 0.00000 -0.00972 -0.00979 -0.01582 D114 3.12845 0.00015 0.00000 -0.01461 -0.01471 3.11374 D115 0.00468 -0.00015 0.00000 0.01998 0.01998 0.02466 D116 -3.13030 -0.00018 0.00000 0.02326 0.02327 -3.10703 D117 0.02847 -0.00010 0.00000 -0.01995 -0.01997 0.00850 D118 0.86301 -0.00009 0.00000 -0.02892 -0.02900 0.83402 D119 -2.06500 -0.00005 0.00000 -0.01611 -0.01607 -2.08106 D120 2.18555 -0.00003 0.00000 -0.01723 -0.01724 2.16832 D121 -0.81857 -0.00004 0.00000 0.00097 0.00102 -0.81755 D122 0.01597 -0.00004 0.00000 -0.00800 -0.00801 0.00796 D123 -2.91204 0.00001 0.00000 0.00482 0.00492 -2.90712 D124 1.33851 0.00002 0.00000 0.00369 0.00375 1.34226 D125 2.11553 0.00014 0.00000 -0.02951 -0.02946 2.08607 D126 2.95007 0.00014 0.00000 -0.03848 -0.03849 2.91158 D127 0.02206 0.00019 0.00000 -0.02567 -0.02556 -0.00349 D128 -2.01057 0.00020 0.00000 -0.02679 -0.02673 -2.03730 D129 -2.13050 -0.00006 0.00000 -0.02833 -0.02837 -2.15887 D130 -1.29596 -0.00005 0.00000 -0.03730 -0.03739 -1.33336 D131 2.05921 -0.00001 0.00000 -0.02449 -0.02446 2.03475 D132 0.02658 0.00001 0.00000 -0.02561 -0.02563 0.00094 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.067702 0.001800 NO RMS Displacement 0.011845 0.001200 NO Predicted change in Energy=-5.894320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040579 0.732520 -0.367508 2 1 0 1.484899 1.279611 -1.212920 3 6 0 1.095043 -0.663616 -0.325076 4 1 0 1.584718 -1.225217 -1.135125 5 6 0 0.346011 -1.322946 0.646436 6 1 0 0.223047 -2.417210 0.600672 7 6 0 0.245062 1.390601 0.566859 8 1 0 0.037162 2.466977 0.452264 9 6 0 -1.597464 -0.774258 -0.117471 10 1 0 -2.043981 -1.435123 0.629405 11 6 0 -1.656663 0.633848 -0.138416 12 1 0 -2.144548 1.264892 0.608426 13 6 0 -1.478078 -1.212378 -1.538880 14 6 0 -1.595103 1.063888 -1.560575 15 8 0 -1.640749 2.137578 -2.138595 16 8 0 -1.405615 -2.296871 -2.095404 17 8 0 -1.466756 -0.087491 -2.376556 18 6 0 0.143238 -0.691446 1.982901 19 1 0 1.008833 -1.008903 2.629544 20 1 0 -0.786812 -1.090488 2.464127 21 6 0 0.092925 0.831531 1.940068 22 1 0 0.930791 1.245075 2.568119 23 1 0 -0.863784 1.197340 2.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100659 0.000000 3 C 1.397842 2.171725 0.000000 4 H 2.172108 2.508023 1.100616 0.000000 5 C 2.394879 3.395228 1.392695 2.172074 0.000000 6 H 3.395074 4.306724 2.166213 2.507586 1.102102 7 C 1.392465 2.171895 2.395376 3.396164 2.716590 8 H 2.164998 2.505717 3.394699 4.306626 3.807441 9 C 3.048306 3.862557 2.702764 3.371241 2.159098 10 H 3.899618 4.818395 3.370419 4.040431 2.392683 11 C 2.708751 3.382452 3.047974 3.867312 2.907875 12 H 3.373559 4.060838 3.884009 4.811241 3.591829 13 C 3.390925 3.885291 2.897484 3.089321 2.848706 14 C 2.912049 3.107058 3.427480 3.941100 3.786264 15 O 3.507201 3.370854 4.315101 4.766443 4.866091 16 O 4.259894 4.682422 3.472013 3.318534 3.396234 17 O 3.315934 3.454747 3.332163 3.485264 3.735097 18 C 2.890903 3.987279 2.496691 3.476329 1.491996 19 H 3.466393 4.497607 2.975976 3.814599 2.114397 20 H 3.831562 4.929373 3.391644 4.312415 2.154374 21 C 2.496549 3.475587 2.893196 3.989043 2.525729 22 H 2.982059 3.821582 3.469965 4.499331 3.260302 23 H 3.392722 4.311354 3.838603 4.936831 3.300911 6 7 8 9 10 6 H 0.000000 7 C 3.808025 0.000000 8 H 4.889976 1.102243 0.000000 9 C 2.555245 2.924009 3.674535 0.000000 10 H 2.470776 3.637079 4.425937 1.092677 0.000000 11 C 3.659032 2.164867 2.564821 1.409506 2.240581 12 H 4.377607 2.393276 2.495847 2.232569 2.701969 13 C 2.987161 3.765481 4.449523 1.492181 2.251959 14 C 4.482712 2.831771 2.946942 2.336950 3.352993 15 O 5.632354 3.381381 3.104261 3.544800 4.537467 16 O 3.152118 4.838371 5.591643 2.503472 2.928260 17 O 4.140883 3.711977 4.097475 2.364783 3.344414 18 C 2.212508 2.520012 3.511372 2.729187 2.677486 19 H 2.591739 3.255093 4.215024 3.793934 3.674492 20 H 2.500494 3.289406 4.169182 2.724299 2.250656 21 C 3.516423 1.490439 2.211640 3.109572 3.379633 22 H 4.217118 2.120482 2.601626 4.205018 4.448746 23 H 4.182043 2.152471 2.494706 3.281944 3.385759 11 12 13 14 15 11 C 0.000000 12 H 1.092713 0.000000 13 C 2.324165 3.345441 0.000000 14 C 1.487031 2.246521 2.279376 0.000000 15 O 2.502434 2.926007 3.407099 1.220246 0.000000 16 O 3.532979 4.532425 1.221104 3.408321 4.440889 17 O 2.359166 3.346410 1.402569 1.417029 2.244511 18 C 3.081563 3.309139 3.911902 4.319635 5.307797 19 H 4.179127 4.381652 4.858177 5.351079 6.297283 20 H 3.240865 3.291639 4.064083 4.636043 5.686358 21 C 2.724010 2.639575 4.329975 3.893318 4.620267 22 H 3.793923 3.646711 5.358094 4.843458 5.437144 23 H 2.719892 2.204622 4.659550 4.031302 4.701171 16 17 18 19 20 16 O 0.000000 17 O 2.228037 0.000000 18 C 4.648538 4.686332 0.000000 19 H 5.460179 5.660263 1.126136 0.000000 20 H 4.756848 4.990044 1.120627 1.805093 0.000000 21 C 5.321424 4.680859 1.524409 2.168285 2.177781 22 H 6.304969 5.654536 2.170906 2.256165 2.901005 23 H 5.720669 4.984481 2.181033 2.902786 2.289976 21 22 23 21 C 0.000000 22 H 1.125828 0.000000 23 H 1.123437 1.802918 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 -0.851508 0.664520 1.451165 2 1 0 -0.353325 1.197320 2.275416 3 6 0 -0.865688 -0.732951 1.422229 4 1 0 -0.381249 -1.310031 2.224509 5 6 0 -1.319983 -1.363417 0.266492 6 1 0 -1.180961 -2.449218 0.138676 7 6 0 -1.297355 1.352437 0.325576 8 1 0 -1.133671 2.439396 0.243932 9 6 0 0.279966 -0.705794 -1.025561 10 1 0 -0.127343 -1.350974 -1.807728 11 6 0 0.277345 0.703632 -1.010845 12 1 0 -0.155423 1.350682 -1.777697 13 6 0 1.473993 -1.133383 -0.239385 14 6 0 1.469644 1.145989 -0.240128 15 8 0 1.957076 2.227084 0.047348 16 8 0 1.961228 -2.213797 0.054560 17 8 0 2.157623 -0.001180 0.227485 18 6 0 -2.405981 -0.737422 -0.542700 19 1 0 -3.382669 -1.106767 -0.120982 20 1 0 -2.353877 -1.092997 -1.604140 21 6 0 -2.397988 0.786498 -0.504923 22 1 0 -3.370795 1.148771 -0.069154 23 1 0 -2.342761 1.196299 -1.549492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572734 0.8544207 0.6485318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.3174106164 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=895364. SCF Done: E(RAM1) = -0.513265634942E-01 A.U. after 14 cycles Convg = 0.8383D-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 0.000381547 -0.000597584 -0.000118417 2 1 -0.000039482 -0.000020688 -0.000001759 3 6 0.000078514 0.000612395 -0.000320485 4 1 -0.000031840 0.000009476 -0.000034987 5 6 -0.001064366 0.000835602 0.000567412 6 1 0.000196169 -0.000115136 0.000071869 7 6 0.000056370 -0.000058097 0.000049782 8 1 -0.000077308 0.000078214 0.000009525 9 6 0.001128477 0.002532992 -0.003585772 10 1 -0.000033912 0.000452824 0.000207125 11 6 -0.001534560 -0.000089935 0.002474705 12 1 -0.000603283 0.000273797 0.000079565 13 6 -0.000194417 -0.004033196 0.002105641 14 6 0.001173023 -0.004454298 -0.002185098 15 8 0.000340400 -0.001759602 -0.000146020 16 8 0.000217134 -0.000888285 0.000212940 17 8 -0.000916173 0.008319888 0.001051788 18 6 0.001695302 0.000782293 -0.001119126 19 1 -0.000461243 -0.000164803 0.000804346 20 1 -0.000460043 -0.000515069 0.000259622 21 6 -0.000504277 -0.000964973 -0.000444456 22 1 -0.000078015 0.000047449 0.000135894 23 1 0.000731985 -0.000283264 -0.000074094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008319888 RMS 0.001537816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005275823 RMS 0.000504287 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 22 23 24 Eigenvalues --- -0.06084 -0.00454 0.00114 0.00180 0.00439 Eigenvalues --- 0.00505 0.00548 0.00650 0.00796 0.00799 Eigenvalues --- 0.01019 0.01331 0.01423 0.01518 0.01706 Eigenvalues --- 0.01831 0.01943 0.01956 0.02025 0.02072 Eigenvalues --- 0.02321 0.02414 0.02624 0.03056 0.03124 Eigenvalues --- 0.03574 0.04048 0.04354 0.04605 0.04926 Eigenvalues --- 0.05338 0.05750 0.07584 0.09063 0.09347 Eigenvalues --- 0.10420 0.11268 0.11447 0.11599 0.13678 Eigenvalues --- 0.16455 0.18769 0.19800 0.20818 0.23671 Eigenvalues --- 0.25222 0.26224 0.27430 0.28653 0.29324 Eigenvalues --- 0.31446 0.34629 0.35392 0.35821 0.37461 Eigenvalues --- 0.41240 0.41336 0.41883 0.51681 0.54766 Eigenvalues --- 0.60116 0.93003 0.942351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43565 0.41033 0.27560 0.19032 0.16991 R22 D24 R17 D35 D118 1 0.13979 0.13866 0.13669 -0.12206 0.11983 RFO step: Lambda0=2.776241590D-06 Lambda=-4.67141847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01201885 RMS(Int)= 0.00035451 Iteration 2 RMS(Cart)= 0.00017941 RMS(Int)= 0.00014763 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00014763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07994 -0.00002 0.00000 -0.00013 -0.00013 2.07981 R2 2.64154 -0.00081 0.00000 -0.00044 -0.00046 2.64107 R3 2.63138 0.00015 0.00000 -0.00042 -0.00047 2.63091 R4 2.07986 0.00001 0.00000 -0.00021 -0.00021 2.07965 R5 2.63181 0.00022 0.00000 0.00156 0.00159 2.63340 R6 2.08267 0.00019 0.00000 -0.00064 -0.00072 2.08195 R7 4.08010 -0.00014 0.00000 -0.01239 -0.01242 4.06768 R8 2.81946 -0.00030 0.00000 -0.00336 -0.00329 2.81618 R9 4.82871 -0.00006 0.00000 -0.01849 -0.01830 4.81042 R10 2.08294 -0.00007 0.00000 0.00028 0.00033 2.08327 R11 4.09101 0.00006 0.00000 0.01493 0.01477 4.10578 R12 2.81652 -0.00007 0.00000 0.00110 0.00120 2.81772 R13 4.84681 0.00011 0.00000 0.01155 0.01148 4.85829 R14 2.06486 0.00014 0.00000 0.00275 0.00280 2.06766 R15 2.66358 -0.00123 0.00000 -0.00960 -0.00977 2.65381 R16 2.81981 -0.00045 0.00000 -0.00805 -0.00803 2.81178 R17 5.15742 0.00014 0.00000 0.02392 0.02388 5.18130 R18 5.14818 0.00018 0.00000 0.07878 0.07872 5.22690 R19 4.25559 -0.00031 0.00000 -0.00274 -0.00279 4.25279 R20 2.06493 0.00048 0.00000 0.00013 0.00013 2.06506 R21 2.81008 -0.00018 0.00000 0.00335 0.00338 2.81346 R22 5.14763 -0.00015 0.00000 0.01107 0.01099 5.15862 R23 5.13985 -0.00010 0.00000 0.00558 0.00554 5.14539 R24 2.30755 0.00070 0.00000 -0.00162 -0.00162 2.30593 R25 2.65047 0.00341 0.00000 0.02336 0.02334 2.67381 R26 2.30593 -0.00149 0.00000 0.00080 0.00080 2.30673 R27 2.67780 -0.00528 0.00000 -0.02074 -0.02072 2.65708 R28 2.12809 0.00015 0.00000 0.00126 0.00126 2.12934 R29 2.11768 0.00034 0.00000 -0.01214 -0.01179 2.10589 R30 2.88072 -0.00090 0.00000 -0.00024 -0.00005 2.88067 R31 2.12751 0.00004 0.00000 0.00069 0.00069 2.12820 R32 2.12299 -0.00030 0.00000 0.00301 0.00312 2.12611 A1 2.09906 0.00006 0.00000 0.00109 0.00112 2.10018 A2 2.10728 0.00007 0.00000 0.00062 0.00063 2.10791 A3 2.06453 -0.00014 0.00000 -0.00203 -0.00207 2.06246 A4 2.09975 0.00003 0.00000 0.00090 0.00088 2.10063 A5 2.06356 -0.00007 0.00000 -0.00188 -0.00183 2.06173 A6 2.10730 0.00005 0.00000 0.00077 0.00075 2.10805 A7 2.09566 -0.00020 0.00000 -0.00134 -0.00142 2.09424 A8 1.68807 -0.00004 0.00000 -0.00013 -0.00032 1.68775 A9 2.09160 0.00013 0.00000 -0.00044 -0.00046 2.09114 A10 2.02894 0.00001 0.00000 -0.00286 -0.00287 2.02607 A11 2.09382 0.00004 0.00000 0.00241 0.00240 2.09622 A12 1.68912 -0.00001 0.00000 -0.00058 -0.00063 1.68850 A13 2.09356 0.00007 0.00000 -0.00040 -0.00042 2.09314 A14 2.02956 -0.00010 0.00000 -0.00098 -0.00094 2.02861 A15 1.54309 0.00009 0.00000 -0.00789 -0.00803 1.53505 A16 1.87228 -0.00009 0.00000 0.00515 0.00526 1.87754 A17 1.76236 -0.00006 0.00000 -0.00334 -0.00333 1.75904 A18 0.88586 -0.00005 0.00000 -0.01424 -0.01427 0.87159 A19 1.27674 0.00019 0.00000 -0.00204 -0.00200 1.27474 A20 2.31371 -0.00004 0.00000 0.00708 0.00714 2.32085 A21 1.59273 -0.00023 0.00000 -0.01102 -0.01109 1.58164 A22 0.86164 -0.00003 0.00000 -0.00269 -0.00274 0.85890 A23 0.98488 -0.00004 0.00000 -0.01386 -0.01385 0.97103 A24 2.21081 -0.00043 0.00000 -0.01641 -0.01647 2.19434 A25 2.10160 -0.00001 0.00000 0.00196 0.00187 2.10347 A26 1.32116 -0.00007 0.00000 -0.01478 -0.01488 1.30628 A27 0.93187 -0.00018 0.00000 -0.01365 -0.01349 0.91839 A28 1.85722 0.00046 0.00000 0.01730 0.01739 1.87461 A29 1.57871 -0.00007 0.00000 0.00673 0.00687 1.58558 A30 1.71382 -0.00006 0.00000 0.01076 0.01083 1.72465 A31 2.33363 -0.00013 0.00000 -0.00644 -0.00660 2.32703 A32 2.57696 -0.00028 0.00000 -0.02530 -0.02541 2.55155 A33 1.88334 0.00012 0.00000 -0.00523 -0.00528 1.87806 A34 1.53847 0.00002 0.00000 -0.00040 -0.00038 1.53810 A35 1.74580 -0.00012 0.00000 -0.00533 -0.00532 1.74048 A36 0.88572 -0.00003 0.00000 -0.00014 -0.00011 0.88561 A37 2.32245 0.00009 0.00000 -0.00614 -0.00617 2.31628 A38 1.29190 -0.00005 0.00000 -0.00476 -0.00472 1.28718 A39 1.55702 0.00008 0.00000 0.00336 0.00339 1.56041 A40 0.86089 -0.00005 0.00000 -0.00208 -0.00202 0.85887 A41 0.98164 -0.00007 0.00000 -0.00045 -0.00041 0.98123 A42 2.19632 0.00015 0.00000 0.01048 0.01048 2.20680 A43 1.87694 -0.00039 0.00000 -0.01181 -0.01190 1.86503 A44 1.60499 0.00014 0.00000 -0.00502 -0.00512 1.59987 A45 1.75265 0.00011 0.00000 -0.00594 -0.00600 1.74665 A46 2.10033 0.00025 0.00000 0.00723 0.00723 2.10756 A47 1.29050 0.00007 0.00000 0.00622 0.00626 1.29675 A48 0.89213 0.00013 0.00000 0.00819 0.00824 0.90037 A49 2.32151 -0.00013 0.00000 -0.00721 -0.00730 2.31421 A50 2.53420 0.00006 0.00000 0.00519 0.00498 2.53918 A51 2.34570 0.00008 0.00000 0.00798 0.00804 2.35374 A52 1.91143 -0.00151 0.00000 -0.01580 -0.01591 1.89552 A53 2.02597 0.00143 0.00000 0.00777 0.00783 2.03380 A54 2.35454 0.00050 0.00000 -0.00344 -0.00343 2.35111 A55 1.89599 0.00127 0.00000 0.00933 0.00929 1.90528 A56 2.03260 -0.00177 0.00000 -0.00598 -0.00598 2.02661 A57 1.88285 0.00019 0.00000 0.00102 0.00093 1.88378 A58 1.86562 0.00029 0.00000 -0.00764 -0.00729 1.85833 A59 1.92489 -0.00009 0.00000 0.00178 0.00181 1.92670 A60 1.98469 -0.00008 0.00000 -0.00694 -0.00723 1.97746 A61 2.74818 0.00016 0.00000 -0.00817 -0.00905 2.73913 A62 1.55844 -0.00004 0.00000 -0.01077 -0.01089 1.54754 A63 1.86603 -0.00014 0.00000 0.00224 0.00254 1.86857 A64 1.89984 -0.00003 0.00000 -0.00339 -0.00421 1.89563 A65 1.91817 0.00005 0.00000 0.01372 0.01402 1.93219 A66 1.97934 0.00005 0.00000 0.00402 0.00404 1.98338 A67 1.87573 0.00001 0.00000 -0.00350 -0.00350 1.87222 A68 1.92121 0.00008 0.00000 0.00200 0.00194 1.92315 A69 1.54093 -0.00003 0.00000 0.00911 0.00919 1.55012 A70 2.76607 0.00009 0.00000 -0.00229 -0.00233 2.76374 A71 1.90365 -0.00005 0.00000 -0.00665 -0.00670 1.89695 A72 1.91971 -0.00007 0.00000 0.00173 0.00181 1.92152 A73 1.85979 -0.00002 0.00000 0.00206 0.00203 1.86182 D1 0.00279 0.00003 0.00000 -0.00288 -0.00288 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0.00000 0.01671 0.01665 0.81096 D76 -2.36242 0.00005 0.00000 0.01318 0.01312 -2.34929 D77 -0.44729 0.00000 0.00000 0.02620 0.02619 -0.42109 D78 2.67917 -0.00003 0.00000 0.02267 0.02267 2.70184 D79 -3.12603 0.00009 0.00000 0.02528 0.02529 -3.10074 D80 0.00043 0.00006 0.00000 0.02175 0.02177 0.02219 D81 1.28907 -0.00021 0.00000 0.00014 -0.00003 1.28904 D82 -1.86766 -0.00025 0.00000 -0.00338 -0.00355 -1.87121 D83 0.74932 -0.00035 0.00000 0.00329 0.00383 0.75314 D84 -2.40741 -0.00038 0.00000 -0.00024 0.00030 -2.40711 D85 0.12050 -0.00023 0.00000 0.09606 0.09575 0.21625 D86 2.64098 0.00004 0.00000 0.00997 0.00997 2.65094 D87 1.51502 0.00009 0.00000 0.10586 0.10573 1.62075 D88 -2.24769 0.00035 0.00000 0.01977 0.01995 -2.22773 D89 -2.53585 -0.00033 0.00000 0.08930 0.08900 -2.44686 D90 -0.01538 -0.00007 0.00000 0.00320 0.00322 -0.01216 D91 -0.55528 0.00020 0.00000 0.11863 0.11846 -0.43682 D92 1.96520 0.00046 0.00000 0.03254 0.03268 1.99788 D93 -1.21445 0.00015 0.00000 -0.01221 -0.01214 -1.22659 D94 1.93965 0.00012 0.00000 -0.00267 -0.00263 1.93702 D95 -0.81573 0.00021 0.00000 -0.00923 -0.00924 -0.82497 D96 2.33837 0.00018 0.00000 0.00031 0.00027 2.33864 D97 3.10451 0.00019 0.00000 -0.00044 -0.00047 3.10404 D98 -0.02457 0.00016 0.00000 0.00910 0.00904 -0.01554 D99 0.42185 0.00015 0.00000 -0.01431 -0.01426 0.40760 D100 -2.70723 0.00012 0.00000 -0.00477 -0.00475 -2.71198 D101 -1.25681 -0.00011 0.00000 -0.02610 -0.02596 -1.28277 D102 1.89730 -0.00015 0.00000 -0.01655 -0.01645 1.88084 D103 -0.70181 -0.00040 0.00000 -0.03795 -0.03820 -0.74000 D104 2.45229 -0.00043 0.00000 -0.02841 -0.02868 2.42361 D105 -2.64444 -0.00008 0.00000 0.00373 0.00372 -2.64072 D106 -0.12004 -0.00012 0.00000 0.00554 0.00553 -0.11451 D107 -0.01542 -0.00007 0.00000 0.00318 0.00320 -0.01222 D108 2.50899 -0.00010 0.00000 0.00499 0.00501 2.51400 D109 2.19865 0.00003 0.00000 0.01484 0.01485 2.21350 D110 -1.56013 0.00000 0.00000 0.01665 0.01666 -1.54347 D111 -2.04663 0.00042 0.00000 0.02931 0.02923 -2.01740 D112 0.47777 0.00038 0.00000 0.03112 0.03104 0.50881 D113 -0.01582 0.00005 0.00000 -0.01614 -0.01601 -0.03183 D114 3.11374 0.00001 0.00000 -0.01890 -0.01875 3.09498 D115 0.02466 -0.00013 0.00000 0.00480 0.00480 0.02946 D116 -3.10703 -0.00017 0.00000 0.01235 0.01233 -3.09471 D117 0.00850 -0.00011 0.00000 -0.02523 -0.02522 -0.01672 D118 0.83402 -0.00008 0.00000 -0.01898 -0.01897 0.81504 D119 -2.08106 -0.00012 0.00000 -0.01876 -0.01873 -2.09979 D120 2.16832 -0.00003 0.00000 -0.01837 -0.01832 2.15000 D121 -0.81755 0.00000 0.00000 -0.00795 -0.00795 -0.82551 D122 0.00796 0.00003 0.00000 -0.00171 -0.00170 0.00626 D123 -2.90712 -0.00001 0.00000 -0.00148 -0.00146 -2.90858 D124 1.34226 0.00008 0.00000 -0.00109 -0.00105 1.34121 D125 2.08607 0.00018 0.00000 -0.04163 -0.04175 2.04432 D126 2.91158 0.00022 0.00000 -0.03538 -0.03550 2.87609 D127 -0.00349 0.00017 0.00000 -0.03516 -0.03525 -0.03875 D128 -2.03730 0.00026 0.00000 -0.03477 -0.03484 -2.07215 D129 -2.15887 0.00003 0.00000 -0.03313 -0.03317 -2.19204 D130 -1.33336 0.00006 0.00000 -0.02688 -0.02692 -1.36028 D131 2.03475 0.00002 0.00000 -0.02666 -0.02668 2.00807 D132 0.00094 0.00011 0.00000 -0.02627 -0.02627 -0.02532 Item Value Threshold Converged? Maximum Force 0.005276 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.061064 0.001800 NO RMS Displacement 0.012057 0.001200 NO Predicted change in Energy=-5.521794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039508 0.738764 -0.362056 2 1 0 1.487605 1.288949 -1.203366 3 6 0 1.087523 -0.657550 -0.326314 4 1 0 1.573586 -1.218327 -1.138951 5 6 0 0.333839 -1.316236 0.643241 6 1 0 0.205780 -2.409317 0.592620 7 6 0 0.242568 1.393165 0.573312 8 1 0 0.033530 2.470125 0.464766 9 6 0 -1.600053 -0.764693 -0.124370 10 1 0 -2.043668 -1.414354 0.636106 11 6 0 -1.664429 0.638036 -0.143416 12 1 0 -2.154318 1.275444 0.596782 13 6 0 -1.481204 -1.224033 -1.534626 14 6 0 -1.579677 1.054819 -1.570193 15 8 0 -1.619724 2.124960 -2.156054 16 8 0 -1.427781 -2.312433 -2.083749 17 8 0 -1.446325 -0.088374 -2.377872 18 6 0 0.149246 -0.696330 1.985815 19 1 0 1.040382 -1.001789 2.604078 20 1 0 -0.754498 -1.114818 2.485796 21 6 0 0.085393 0.826125 1.943371 22 1 0 0.921266 1.240069 2.574468 23 1 0 -0.875795 1.185710 2.404501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100589 0.000000 3 C 1.397596 2.172129 0.000000 4 H 2.172329 2.509577 1.100503 0.000000 5 C 2.394080 3.395309 1.393537 2.173193 0.000000 6 H 3.393659 4.306485 2.165779 2.507526 1.101720 7 C 1.392217 2.171995 2.393472 3.394606 2.711840 8 H 2.166388 2.508421 3.393974 4.306781 3.802443 9 C 3.046992 3.862034 2.697281 3.362610 2.152525 10 H 3.890787 4.812629 3.362048 4.034078 2.379542 11 C 2.714632 3.388584 3.047169 3.862890 2.903633 12 H 3.377562 4.062551 3.885629 4.809256 3.593034 13 C 3.403158 3.903670 2.894699 3.080314 2.836545 14 C 2.901657 3.097999 3.404908 3.911040 3.765998 15 O 3.494493 3.355893 4.291794 4.733846 4.847091 16 O 4.285037 4.716408 3.486255 3.331353 3.395907 17 O 3.305607 3.447379 3.309568 3.454212 3.715341 18 C 2.892156 3.987909 2.495559 3.473527 1.490257 19 H 3.439111 4.465885 2.950919 3.787013 2.107834 20 H 3.842459 4.941158 3.392654 4.309232 2.149432 21 C 2.496591 3.475969 2.890852 3.986880 2.518289 22 H 2.981353 3.820362 3.470322 4.500968 3.257208 23 H 3.394405 4.314281 3.835307 4.933044 3.290135 6 7 8 9 10 6 H 0.000000 7 C 3.802709 0.000000 8 H 4.884155 1.102416 0.000000 9 C 2.545564 2.922047 3.671474 0.000000 10 H 2.460053 3.621185 4.408321 1.094157 0.000000 11 C 3.650451 2.172684 2.570895 1.404335 2.227955 12 H 4.375791 2.399890 2.496272 2.233703 2.692361 13 C 2.962430 3.776840 4.465287 1.487932 2.250482 14 C 4.457113 2.833666 2.957462 2.324101 3.343630 15 O 5.607792 3.384242 3.117865 3.532453 4.527983 16 O 3.137014 4.856078 5.612773 2.502867 2.929757 17 O 4.115829 3.709016 4.100790 2.357820 3.346507 18 C 2.208736 2.523859 3.514743 2.741824 2.673228 19 H 2.593002 3.239804 4.200548 3.804280 3.681643 20 H 2.486359 3.307826 4.190151 2.765957 2.274431 21 C 3.508148 1.491074 2.211719 3.105959 3.355830 22 H 4.213983 2.118655 2.598453 4.202362 4.426516 23 H 4.168566 2.155696 2.497833 3.274723 3.354323 11 12 13 14 15 11 C 0.000000 12 H 1.092782 0.000000 13 C 2.331596 3.353113 0.000000 14 C 1.488820 2.252702 2.281256 0.000000 15 O 2.502730 2.930115 3.408975 1.220671 0.000000 16 O 3.539232 4.537176 1.220248 3.409575 4.442130 17 O 2.359669 3.348107 1.414921 1.406065 2.231169 18 C 3.098963 3.335224 3.915399 4.324453 5.314510 19 H 4.189720 4.406943 4.851461 5.340308 6.285824 20 H 3.288347 3.352794 4.087031 4.673253 5.726391 21 C 2.729823 2.651698 4.330571 3.894855 4.625980 22 H 3.799362 3.656736 5.359880 4.844301 5.442197 23 H 2.722824 2.215971 4.657264 4.038660 4.715325 16 17 18 19 20 16 O 0.000000 17 O 2.243500 0.000000 18 C 4.654047 4.685854 0.000000 19 H 5.457595 5.642506 1.126800 0.000000 20 H 4.771617 5.018713 1.114390 1.802321 0.000000 21 C 5.325217 4.674999 1.524384 2.165596 2.183323 22 H 6.311678 5.647648 2.166141 2.245215 2.891632 23 H 5.717174 4.981957 2.183594 2.914913 2.305158 21 22 23 21 C 0.000000 22 H 1.126195 0.000000 23 H 1.125089 1.805899 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 -0.856731 0.684164 1.441819 2 1 0 -0.365123 1.232179 2.259926 3 6 0 -0.853650 -0.713345 1.426608 4 1 0 -0.359679 -1.277240 2.232290 5 6 0 -1.303256 -1.358841 0.276332 6 1 0 -1.151412 -2.443675 0.158579 7 6 0 -1.309661 1.352809 0.307784 8 1 0 -1.157429 2.440213 0.209297 9 6 0 0.287763 -0.704104 -1.017245 10 1 0 -0.131472 -1.349880 -1.794674 11 6 0 0.277858 0.700178 -1.024286 12 1 0 -0.154274 1.342384 -1.795652 13 6 0 1.477805 -1.136946 -0.235970 14 6 0 1.462757 1.144257 -0.239817 15 8 0 1.948722 2.227839 0.042541 16 8 0 1.975268 -2.214208 0.048708 17 8 0 2.148784 0.014412 0.239596 18 6 0 -2.408823 -0.761180 -0.524535 19 1 0 -3.370415 -1.119991 -0.059480 20 1 0 -2.385780 -1.149629 -1.568778 21 6 0 -2.403538 0.763172 -0.516269 22 1 0 -3.379040 1.125060 -0.085281 23 1 0 -2.350718 1.155261 -1.569502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585447 0.8547211 0.6486333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4154661074 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=895364. SCF Done: E(RAM1) = -0.512381617979E-01 A.U. after 14 cycles Convg = 0.7512D-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 -0.000167482 0.000291536 0.000046964 2 1 -0.000059858 -0.000025323 -0.000048881 3 6 -0.000269840 -0.000283385 0.000209455 4 1 -0.000068212 0.000000311 -0.000033801 5 6 0.001394389 -0.000950814 -0.001288253 6 1 0.000183747 -0.000666169 -0.000193774 7 6 0.000077983 -0.000209344 0.000871534 8 1 -0.000009629 -0.000186974 -0.000058720 9 6 -0.001551408 -0.003925946 0.003927293 10 1 -0.000216903 -0.000136768 -0.000454817 11 6 0.000328549 0.003110642 -0.001225040 12 1 -0.000226472 -0.000055751 -0.000256060 13 6 0.000359932 0.003612186 -0.002349723 14 6 -0.000673274 0.001581475 0.000322976 15 8 0.000526495 0.000916350 -0.000026628 16 8 0.000424127 0.001571616 -0.000183248 17 8 -0.000478849 -0.006052921 0.000642675 18 6 0.004944885 0.002819321 -0.003319393 19 1 -0.000675872 -0.000334584 0.001356172 20 1 -0.003639643 -0.000857191 0.001894813 21 6 -0.001432338 -0.000008623 0.000625512 22 1 -0.000464974 0.000456700 0.000297585 23 1 0.001694649 -0.000666345 -0.000756641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052921 RMS 0.001633874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003541832 RMS 0.000498606 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 23 24 25 Eigenvalues --- -0.06068 -0.00401 0.00133 0.00200 0.00449 Eigenvalues --- 0.00516 0.00550 0.00660 0.00796 0.00798 Eigenvalues --- 0.01026 0.01328 0.01411 0.01516 0.01705 Eigenvalues --- 0.01838 0.01942 0.01962 0.02025 0.02069 Eigenvalues --- 0.02330 0.02409 0.02632 0.03043 0.03134 Eigenvalues --- 0.03561 0.04006 0.04359 0.04598 0.04903 Eigenvalues --- 0.05351 0.05865 0.07595 0.09085 0.09336 Eigenvalues --- 0.10446 0.11262 0.11447 0.11596 0.13695 Eigenvalues --- 0.16471 0.18769 0.19790 0.21168 0.23852 Eigenvalues --- 0.25209 0.26277 0.27426 0.28638 0.29283 Eigenvalues --- 0.31465 0.34617 0.35390 0.35821 0.37476 Eigenvalues --- 0.41241 0.41335 0.41881 0.51692 0.54763 Eigenvalues --- 0.60110 0.93073 0.942361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43727 0.40970 0.27656 0.18740 0.16905 R22 R17 D24 D35 D7 1 0.14112 0.13981 0.13747 -0.12233 -0.11917 RFO step: Lambda0=1.175559858D-06 Lambda=-4.02775231D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01134858 RMS(Int)= 0.00020549 Iteration 2 RMS(Cart)= 0.00017135 RMS(Int)= 0.00009387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 0.00000 0.00000 0.00014 0.00014 2.07995 R2 2.64107 0.00047 0.00000 -0.00079 -0.00076 2.64031 R3 2.63091 0.00010 0.00000 0.00182 0.00182 2.63273 R4 2.07965 -0.00001 0.00000 -0.00005 -0.00005 2.07960 R5 2.63340 -0.00034 0.00000 0.00209 0.00211 2.63552 R6 2.08195 0.00019 0.00000 0.00064 0.00063 2.08258 R7 4.06768 0.00044 0.00000 -0.00560 -0.00549 4.06219 R8 2.81618 0.00079 0.00000 0.00279 0.00283 2.81900 R9 4.81042 0.00058 0.00000 -0.01462 -0.01456 4.79586 R10 2.08327 0.00010 0.00000 0.00001 0.00002 2.08329 R11 4.10578 -0.00005 0.00000 -0.00408 -0.00400 4.10178 R12 2.81772 -0.00030 0.00000 -0.00326 -0.00327 2.81445 R13 4.85829 -0.00031 0.00000 -0.00668 -0.00666 4.85162 R14 2.06766 -0.00034 0.00000 -0.00200 -0.00204 2.06562 R15 2.65381 0.00181 0.00000 0.01279 0.01289 2.66670 R16 2.81178 0.00029 0.00000 0.00538 0.00542 2.81720 R17 5.18130 0.00012 0.00000 0.01640 0.01630 5.19760 R18 5.22690 0.00034 0.00000 0.07709 0.07704 5.30394 R19 4.25279 0.00023 0.00000 0.01471 0.01475 4.26755 R20 2.06506 -0.00010 0.00000 -0.00048 -0.00048 2.06457 R21 2.81346 0.00040 0.00000 -0.00261 -0.00263 2.81083 R22 5.15862 0.00015 0.00000 0.00735 0.00724 5.16586 R23 5.14539 -0.00014 0.00000 -0.00824 -0.00833 5.13707 R24 2.30593 -0.00130 0.00000 0.00068 0.00068 2.30662 R25 2.67381 -0.00354 0.00000 -0.01775 -0.01779 2.65602 R26 2.30673 0.00080 0.00000 -0.00021 -0.00021 2.30653 R27 2.65708 0.00266 0.00000 0.01102 0.01092 2.66800 R28 2.12934 0.00030 0.00000 0.00071 0.00071 2.13005 R29 2.10589 0.00321 0.00000 0.01065 0.01079 2.11668 R30 2.88067 0.00022 0.00000 0.00149 0.00144 2.88211 R31 2.12820 -0.00001 0.00000 0.00031 0.00031 2.12851 R32 2.12611 -0.00136 0.00000 -0.00403 -0.00398 2.12213 A1 2.10018 -0.00014 0.00000 -0.00038 -0.00035 2.09984 A2 2.10791 -0.00012 0.00000 -0.00119 -0.00116 2.10676 A3 2.06246 0.00027 0.00000 0.00141 0.00135 2.06381 A4 2.10063 0.00001 0.00000 0.00059 0.00061 2.10124 A5 2.06173 0.00003 0.00000 -0.00086 -0.00090 2.06084 A6 2.10805 -0.00003 0.00000 -0.00006 -0.00004 2.10801 A7 2.09424 0.00031 0.00000 0.00412 0.00413 2.09837 A8 1.68775 0.00009 0.00000 0.00264 0.00274 1.69049 A9 2.09114 -0.00043 0.00000 -0.01043 -0.01046 2.08067 A10 2.02607 0.00019 0.00000 0.00396 0.00399 2.03006 A11 2.09622 -0.00012 0.00000 -0.00112 -0.00111 2.09511 A12 1.68850 -0.00002 0.00000 -0.00171 -0.00164 1.68686 A13 2.09314 0.00004 0.00000 0.00145 0.00146 2.09460 A14 2.02861 0.00009 0.00000 -0.00114 -0.00115 2.02746 A15 1.53505 0.00009 0.00000 0.00046 0.00046 1.53552 A16 1.87754 -0.00001 0.00000 0.00293 0.00279 1.88033 A17 1.75904 -0.00004 0.00000 -0.01056 -0.01053 1.74851 A18 0.87159 0.00068 0.00000 -0.00484 -0.00491 0.86669 A19 1.27474 -0.00009 0.00000 -0.00099 -0.00099 1.27374 A20 2.32085 -0.00002 0.00000 0.00491 0.00473 2.32558 A21 1.58164 0.00026 0.00000 -0.00650 -0.00639 1.57525 A22 0.85890 0.00019 0.00000 0.00110 0.00110 0.86000 A23 0.97103 0.00047 0.00000 -0.00235 -0.00235 0.96868 A24 2.19434 0.00046 0.00000 0.01027 0.01026 2.20460 A25 2.10347 0.00020 0.00000 0.00974 0.00981 2.11328 A26 1.30628 0.00034 0.00000 0.00401 0.00401 1.31029 A27 0.91839 -0.00016 0.00000 0.00542 0.00554 0.92392 A28 1.87461 -0.00066 0.00000 -0.01589 -0.01598 1.85863 A29 1.58558 -0.00016 0.00000 0.00634 0.00621 1.59178 A30 1.72465 0.00000 0.00000 0.00913 0.00894 1.73359 A31 2.32703 0.00009 0.00000 -0.01352 -0.01356 2.31347 A32 2.55155 0.00073 0.00000 -0.00770 -0.00788 2.54367 A33 1.87806 -0.00021 0.00000 -0.00458 -0.00464 1.87342 A34 1.53810 0.00004 0.00000 0.00054 0.00053 1.53863 A35 1.74048 0.00026 0.00000 -0.00124 -0.00123 1.73926 A36 0.88561 -0.00027 0.00000 0.00014 0.00016 0.88576 A37 2.31628 -0.00015 0.00000 -0.00362 -0.00372 2.31256 A38 1.28718 0.00006 0.00000 -0.00192 -0.00192 1.28526 A39 1.56041 0.00018 0.00000 0.00028 0.00028 1.56069 A40 0.85887 -0.00001 0.00000 -0.00120 -0.00120 0.85767 A41 0.98123 -0.00008 0.00000 0.00221 0.00223 0.98346 A42 2.20680 -0.00005 0.00000 -0.00540 -0.00541 2.20139 A43 1.86503 -0.00002 0.00000 0.00871 0.00875 1.87379 A44 1.59987 -0.00014 0.00000 -0.00852 -0.00854 1.59133 A45 1.74665 -0.00025 0.00000 -0.01540 -0.01544 1.73120 A46 2.10756 0.00005 0.00000 -0.00110 -0.00112 2.10644 A47 1.29675 0.00003 0.00000 0.00389 0.00385 1.30061 A48 0.90037 0.00030 0.00000 0.00670 0.00671 0.90708 A49 2.31421 0.00016 0.00000 -0.00343 -0.00341 2.31080 A50 2.53918 0.00012 0.00000 0.00322 0.00319 2.54237 A51 2.35374 0.00048 0.00000 -0.00459 -0.00464 2.34909 A52 1.89552 0.00112 0.00000 0.01328 0.01340 1.90892 A53 2.03380 -0.00160 0.00000 -0.00871 -0.00877 2.02503 A54 2.35111 0.00009 0.00000 0.00180 0.00181 2.35292 A55 1.90528 -0.00101 0.00000 -0.00613 -0.00615 1.89913 A56 2.02661 0.00092 0.00000 0.00430 0.00430 2.03092 A57 1.88378 0.00058 0.00000 -0.00008 -0.00015 1.88363 A58 1.85833 0.00026 0.00000 -0.00117 -0.00082 1.85751 A59 1.92670 -0.00010 0.00000 0.01360 0.01367 1.94037 A60 1.97746 0.00046 0.00000 0.00368 0.00347 1.98094 A61 2.73913 0.00045 0.00000 0.00120 0.00021 2.73934 A62 1.54754 0.00018 0.00000 -0.00873 -0.00875 1.53880 A63 1.86857 0.00021 0.00000 0.00587 0.00568 1.87424 A64 1.89563 -0.00046 0.00000 -0.01294 -0.01308 1.88255 A65 1.93219 -0.00037 0.00000 -0.00909 -0.00913 1.92306 A66 1.98338 -0.00023 0.00000 -0.00353 -0.00360 1.97977 A67 1.87222 0.00004 0.00000 0.00396 0.00405 1.87627 A68 1.92315 0.00008 0.00000 0.00035 0.00034 1.92349 A69 1.55012 0.00013 0.00000 0.01118 0.01112 1.56124 A70 2.76374 -0.00006 0.00000 -0.00467 -0.00478 2.75896 A71 1.89695 -0.00011 0.00000 -0.00150 -0.00140 1.89555 A72 1.92152 0.00023 0.00000 0.00348 0.00350 1.92502 A73 1.86182 -0.00001 0.00000 -0.00280 -0.00290 1.85892 D1 -0.00010 0.00002 0.00000 -0.00388 -0.00387 -0.00397 D2 -2.97195 -0.00002 0.00000 -0.00173 -0.00173 -2.97367 D3 2.97275 0.00005 0.00000 -0.00503 -0.00500 2.96775 D4 0.00090 0.00001 0.00000 -0.00288 -0.00286 -0.00196 D5 0.02501 0.00006 0.00000 -0.00020 -0.00019 0.02482 D6 1.83019 -0.00020 0.00000 -0.00359 -0.00358 1.82661 D7 -2.72234 0.00000 0.00000 0.00239 0.00237 -2.71997 D8 -2.94705 0.00004 0.00000 0.00087 0.00086 -2.94619 D9 -1.14188 -0.00022 0.00000 -0.00252 -0.00252 -1.14441 D10 0.58878 -0.00003 0.00000 0.00346 0.00343 0.59220 D11 2.95406 0.00009 0.00000 -0.00489 -0.00488 2.94918 D12 1.15847 -0.00010 0.00000 -0.00086 -0.00089 1.15758 D13 -0.60075 0.00033 0.00000 -0.01043 -0.01035 -0.61109 D14 -0.01704 0.00005 0.00000 -0.00280 -0.00279 -0.01983 D15 -1.81262 -0.00014 0.00000 0.00123 0.00119 -1.81143 D16 2.71134 0.00029 0.00000 -0.00833 -0.00826 2.70308 D17 3.04256 -0.00015 0.00000 0.00267 0.00266 3.04523 D18 -1.02436 0.00036 0.00000 0.01436 0.01434 -1.01001 D19 0.93602 -0.00038 0.00000 -0.00660 -0.00669 0.92932 D20 -2.53880 0.00010 0.00000 0.00626 0.00639 -2.53241 D21 -1.50002 0.00003 0.00000 0.04309 0.04313 -1.45689 D22 2.76084 -0.00031 0.00000 0.02988 0.02980 2.79064 D23 0.58255 -0.00010 0.00000 0.02849 0.02848 0.61103 D24 1.24395 0.00030 0.00000 0.03798 0.03808 1.28203 D25 -0.77838 -0.00004 0.00000 0.02476 0.02475 -0.75363 D26 -2.95667 0.00018 0.00000 0.02338 0.02342 -2.93324 D27 0.98649 0.00009 0.00000 0.01410 0.01406 1.00055 D28 -3.06589 0.00000 0.00000 0.00759 0.00755 -3.05834 D29 -0.95586 0.00007 0.00000 0.00648 0.00643 -0.94943 D30 2.53499 -0.00017 0.00000 -0.00263 -0.00267 2.53233 D31 -0.55497 0.00027 0.00000 0.01544 0.01540 -0.53957 D32 1.54213 0.00002 0.00000 0.01412 0.01420 1.55634 D33 -2.72081 0.00008 0.00000 0.01319 0.01320 -2.70761 D34 2.96610 0.00026 0.00000 0.01796 0.01789 2.98399 D35 -1.21997 0.00001 0.00000 0.01664 0.01669 -1.20328 D36 0.80027 0.00006 0.00000 0.01571 0.01568 0.81595 D37 0.02078 -0.00037 0.00000 -0.01661 -0.01659 0.00419 D38 0.03772 -0.00033 0.00000 -0.02365 -0.02362 0.01410 D39 -1.74286 -0.00023 0.00000 -0.01107 -0.01105 -1.75391 D40 1.87671 -0.00018 0.00000 -0.01622 -0.01623 1.86048 D41 -0.49259 -0.00028 0.00000 -0.01156 -0.01155 -0.50415 D42 -0.88391 -0.00003 0.00000 -0.01281 -0.01278 -0.89669 D43 0.02353 -0.00038 0.00000 -0.02289 -0.02290 0.00063 D44 0.04047 -0.00033 0.00000 -0.02993 -0.02993 0.01054 D45 -1.74011 -0.00023 0.00000 -0.01735 -0.01736 -1.75747 D46 1.87946 -0.00018 0.00000 -0.02250 -0.02254 1.85692 D47 -0.48984 -0.00029 0.00000 -0.01784 -0.01787 -0.50771 D48 -0.88116 -0.00003 0.00000 -0.01908 -0.01909 -0.90025 D49 1.77424 -0.00006 0.00000 -0.00903 -0.00902 1.76522 D50 1.79118 -0.00001 0.00000 -0.01606 -0.01604 1.77514 D51 0.01060 0.00009 0.00000 -0.00349 -0.00348 0.00713 D52 -2.65302 0.00014 0.00000 -0.00864 -0.00866 -2.66167 D53 1.26087 0.00004 0.00000 -0.00397 -0.00398 1.25689 D54 0.86955 0.00029 0.00000 -0.00522 -0.00521 0.86435 D55 -1.85998 -0.00004 0.00000 0.00098 0.00097 -1.85900 D56 -1.84304 0.00000 0.00000 -0.00605 -0.00605 -1.84909 D57 2.65957 0.00010 0.00000 0.00652 0.00652 2.66609 D58 -0.00405 0.00015 0.00000 0.00137 0.00134 -0.00272 D59 -2.37335 0.00005 0.00000 0.00603 0.00601 -2.36734 D60 -2.76467 0.00030 0.00000 0.00479 0.00479 -2.75988 D61 0.52016 -0.00025 0.00000 -0.01655 -0.01653 0.50363 D62 0.53710 -0.00020 0.00000 -0.02359 -0.02356 0.51354 D63 -1.24348 -0.00011 0.00000 -0.01101 -0.01099 -1.25447 D64 2.37609 -0.00006 0.00000 -0.01616 -0.01617 2.35992 D65 0.00679 -0.00016 0.00000 -0.01150 -0.01150 -0.00471 D66 -0.38453 0.00010 0.00000 -0.01274 -0.01272 -0.39725 D67 0.90477 0.00034 0.00000 -0.01929 -0.01939 0.88538 D68 0.92170 0.00038 0.00000 -0.02633 -0.02641 0.89529 D69 -0.85887 0.00048 0.00000 -0.01375 -0.01385 -0.87272 D70 2.76069 0.00053 0.00000 -0.01890 -0.01903 2.74166 D71 0.39140 0.00043 0.00000 -0.01424 -0.01435 0.37704 D72 0.00008 0.00069 0.00000 -0.01549 -0.01558 -0.01550 D73 1.21983 -0.00008 0.00000 0.00849 0.00847 1.22831 D74 -1.94042 -0.00005 0.00000 0.00761 0.00755 -1.93287 D75 0.81096 -0.00019 0.00000 0.00495 0.00492 0.81588 D76 -2.34929 -0.00017 0.00000 0.00407 0.00400 -2.34529 D77 -0.42109 -0.00021 0.00000 0.01207 0.01213 -0.40897 D78 2.70184 -0.00018 0.00000 0.01119 0.01121 2.71305 D79 -3.10074 -0.00032 0.00000 0.00197 0.00207 -3.09867 D80 0.02219 -0.00030 0.00000 0.00108 0.00115 0.02335 D81 1.28904 0.00059 0.00000 0.01855 0.01843 1.30747 D82 -1.87121 0.00062 0.00000 0.01766 0.01751 -1.85370 D83 0.75314 -0.00021 0.00000 0.03506 0.03499 0.78813 D84 -2.40711 -0.00019 0.00000 0.03418 0.03407 -2.37304 D85 0.21625 0.00008 0.00000 0.09365 0.09365 0.30990 D86 2.65094 0.00024 0.00000 0.01737 0.01732 2.66827 D87 1.62075 -0.00034 0.00000 0.08887 0.08888 1.70963 D88 -2.22773 -0.00018 0.00000 0.01258 0.01255 -2.21518 D89 -2.44686 0.00013 0.00000 0.09686 0.09693 -2.34993 D90 -0.01216 0.00029 0.00000 0.02057 0.02060 0.00844 D91 -0.43682 -0.00095 0.00000 0.07426 0.07434 -0.36248 D92 1.99788 -0.00079 0.00000 -0.00203 -0.00199 1.99589 D93 -1.22659 0.00011 0.00000 -0.00812 -0.00813 -1.23473 D94 1.93702 -0.00004 0.00000 -0.00588 -0.00591 1.93111 D95 -0.82497 0.00015 0.00000 -0.00662 -0.00664 -0.83161 D96 2.33864 0.00000 0.00000 -0.00438 -0.00441 2.33423 D97 3.10404 0.00024 0.00000 -0.00531 -0.00527 3.09877 D98 -0.01554 0.00010 0.00000 -0.00307 -0.00305 -0.01858 D99 0.40760 0.00032 0.00000 -0.00847 -0.00848 0.39912 D100 -2.71198 0.00018 0.00000 -0.00623 -0.00626 -2.71824 D101 -1.28277 0.00011 0.00000 -0.01089 -0.01084 -1.29361 D102 1.88084 -0.00004 0.00000 -0.00865 -0.00862 1.87222 D103 -0.74000 -0.00027 0.00000 -0.01881 -0.01886 -0.75887 D104 2.42361 -0.00041 0.00000 -0.01657 -0.01664 2.40697 D105 -2.64072 0.00033 0.00000 0.01151 0.01156 -2.62916 D106 -0.11451 0.00018 0.00000 0.03685 0.03683 -0.07768 D107 -0.01222 0.00029 0.00000 0.02065 0.02070 0.00849 D108 2.51400 0.00014 0.00000 0.04600 0.04597 2.55997 D109 2.21350 0.00028 0.00000 0.01710 0.01714 2.23064 D110 -1.54347 0.00012 0.00000 0.04245 0.04241 -1.50106 D111 -2.01740 0.00040 0.00000 0.01849 0.01846 -1.99894 D112 0.50881 0.00024 0.00000 0.04384 0.04373 0.55255 D113 -0.03183 0.00034 0.00000 -0.00317 -0.00323 -0.03505 D114 3.09498 0.00038 0.00000 -0.00387 -0.00396 3.09103 D115 0.02946 -0.00027 0.00000 0.00370 0.00371 0.03317 D116 -3.09471 -0.00038 0.00000 0.00548 0.00547 -3.08923 D117 -0.01672 -0.00015 0.00000 -0.02956 -0.02958 -0.04630 D118 0.81504 -0.00006 0.00000 -0.02561 -0.02568 0.78936 D119 -2.09979 0.00001 0.00000 -0.03128 -0.03143 -2.13122 D120 2.15000 -0.00004 0.00000 -0.02900 -0.02908 2.12091 D121 -0.82551 -0.00024 0.00000 -0.01452 -0.01450 -0.84001 D122 0.00626 -0.00014 0.00000 -0.01056 -0.01061 -0.00435 D123 -2.90858 -0.00007 0.00000 -0.01624 -0.01636 -2.92494 D124 1.34121 -0.00012 0.00000 -0.01396 -0.01401 1.32720 D125 2.04432 0.00015 0.00000 -0.03740 -0.03719 2.00713 D126 2.87609 0.00024 0.00000 -0.03345 -0.03330 2.84279 D127 -0.03875 0.00032 0.00000 -0.03913 -0.03905 -0.07779 D128 -2.07215 0.00026 0.00000 -0.03685 -0.03670 -2.10885 D129 -2.19204 -0.00009 0.00000 -0.04324 -0.04315 -2.23519 D130 -1.36028 0.00000 0.00000 -0.03929 -0.03925 -1.39953 D131 2.00807 0.00008 0.00000 -0.04497 -0.04500 1.96307 D132 -0.02532 0.00003 0.00000 -0.04269 -0.04265 -0.06798 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.072117 0.001800 NO RMS Displacement 0.011335 0.001200 NO Predicted change in Energy=-3.929283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034253 0.734345 -0.359199 2 1 0 1.484307 1.286665 -1.198157 3 6 0 1.079405 -0.661792 -0.328972 4 1 0 1.561663 -1.221030 -1.144897 5 6 0 0.324202 -1.322145 0.639874 6 1 0 0.186834 -2.414328 0.587033 7 6 0 0.236724 1.388692 0.577137 8 1 0 0.030976 2.466430 0.469897 9 6 0 -1.608826 -0.765233 -0.117827 10 1 0 -2.050978 -1.413986 0.642728 11 6 0 -1.667812 0.644302 -0.150870 12 1 0 -2.159486 1.285880 0.584145 13 6 0 -1.477389 -1.216586 -1.532565 14 6 0 -1.569556 1.059330 -1.575839 15 8 0 -1.605396 2.127622 -2.165106 16 8 0 -1.423795 -2.304445 -2.083542 17 8 0 -1.428641 -0.094363 -2.377364 18 6 0 0.161925 -0.699603 1.985770 19 1 0 1.078545 -0.979487 2.579060 20 1 0 -0.725954 -1.121817 2.522457 21 6 0 0.077545 0.822677 1.945505 22 1 0 0.902751 1.245400 2.585056 23 1 0 -0.888542 1.171387 2.399564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100661 0.000000 3 C 1.397194 2.171615 0.000000 4 H 2.172321 2.509454 1.100479 0.000000 5 C 2.394049 3.395599 1.394655 2.174154 0.000000 6 H 3.395234 4.309024 2.169593 2.512707 1.102055 7 C 1.393179 2.172220 2.394917 3.395809 2.712973 8 H 2.166583 2.507273 3.394578 4.306730 3.803705 9 C 3.048419 3.865860 2.698493 3.363722 2.149618 10 H 3.890737 4.814625 3.362929 4.035345 2.376957 11 C 2.711580 3.383090 3.047098 3.859672 2.908661 12 H 3.375508 4.056332 3.888139 4.808445 3.601889 13 C 3.389877 3.892267 2.879866 3.063682 2.824246 14 C 2.892343 3.085515 3.396164 3.897472 3.763924 15 O 3.488590 3.344916 4.284900 4.720653 4.846870 16 O 4.271956 4.705002 3.470279 3.311768 3.381923 17 O 3.290226 3.432642 3.287579 3.424948 3.699139 18 C 2.883755 3.978862 2.490227 3.468750 1.491753 19 H 3.401845 4.423512 2.925335 3.762925 2.108765 20 H 3.853259 4.952676 3.406111 4.323485 2.164965 21 C 2.496950 3.475180 2.894930 3.991232 2.523048 22 H 2.991172 3.827872 3.487140 4.519955 3.272726 23 H 3.391006 4.311299 3.831223 4.928526 3.284046 6 7 8 9 10 6 H 0.000000 7 C 3.803360 0.000000 8 H 4.884650 1.102430 0.000000 9 C 2.537860 2.920346 3.671241 0.000000 10 H 2.451854 3.618409 4.407043 1.093079 0.000000 11 C 3.652318 2.170569 2.567369 1.411156 2.239010 12 H 4.381411 2.398425 2.490958 2.236751 2.702681 13 C 2.949054 3.765169 4.455292 1.490799 2.258289 14 C 4.453001 2.829564 2.954093 2.335888 3.357245 15 O 5.604968 3.385161 3.120215 3.544006 4.541526 16 O 3.120604 4.845183 5.603361 2.503487 2.935783 17 O 4.096296 3.701617 4.098174 2.363904 3.354051 18 C 2.213000 2.520083 3.512660 2.750452 2.685340 19 H 2.611913 3.213197 4.173765 3.813275 3.705683 20 H 2.499926 3.318685 4.202554 2.806726 2.318283 21 C 3.512206 1.489343 2.209415 3.102039 3.351194 22 H 4.230631 2.120345 2.593222 4.201933 4.423742 23 H 4.159213 2.152832 2.499253 3.256772 3.334949 11 12 13 14 15 11 C 0.000000 12 H 1.092526 0.000000 13 C 2.325564 3.347843 0.000000 14 C 1.487427 2.250527 2.278192 0.000000 15 O 2.502255 2.928127 3.405910 1.220561 0.000000 16 O 3.534102 4.533016 1.220609 3.404995 4.436536 17 O 2.357987 3.348095 1.405505 1.411845 2.239088 18 C 3.117571 3.360900 3.915777 4.333235 5.324133 19 H 4.199011 4.426785 4.847111 5.332204 6.274136 20 H 3.339603 3.407209 4.125147 4.718590 5.771093 21 C 2.733657 2.659355 4.321272 3.894716 4.629503 22 H 3.801895 3.658221 5.355488 4.843549 5.443634 23 H 2.718418 2.219044 4.637974 4.034869 4.718525 16 17 18 19 20 16 O 0.000000 17 O 2.229533 0.000000 18 C 4.652884 4.683284 0.000000 19 H 5.455005 5.624550 1.127174 0.000000 20 H 4.806331 5.055460 1.120101 1.810988 0.000000 21 C 5.316591 4.668700 1.525148 2.156661 2.181636 22 H 6.309519 5.644109 2.165872 2.231830 2.874076 23 H 5.697907 4.971204 2.185248 2.920259 2.302242 21 22 23 21 C 0.000000 22 H 1.126359 0.000000 23 H 1.122983 1.802392 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 -0.847302 0.684956 1.437113 2 1 0 -0.352949 1.233622 2.253223 3 6 0 -0.843992 -0.712166 1.423346 4 1 0 -0.344284 -1.275666 2.225727 5 6 0 -1.299852 -1.358369 0.274575 6 1 0 -1.146682 -2.442610 0.150131 7 6 0 -1.302838 1.354449 0.303440 8 1 0 -1.149202 2.441725 0.205569 9 6 0 0.279060 -0.706386 -1.030343 10 1 0 -0.147055 -1.350232 -1.804106 11 6 0 0.284425 0.704756 -1.026922 12 1 0 -0.143066 1.352433 -1.795932 13 6 0 1.468130 -1.136027 -0.240404 14 6 0 1.466492 1.142163 -0.237093 15 8 0 1.959247 2.221972 0.047463 16 8 0 1.963774 -2.214560 0.044179 17 8 0 2.141138 -0.001069 0.243720 18 6 0 -2.420144 -0.755122 -0.504121 19 1 0 -3.372716 -1.084498 0.000495 20 1 0 -2.442866 -1.149682 -1.552183 21 6 0 -2.400323 0.769849 -0.516263 22 1 0 -3.374960 1.145304 -0.094597 23 1 0 -2.341424 1.150246 -1.571213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602712 0.8563176 0.6496498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5615666869 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=895364. SCF Done: E(RAM1) = -0.511537117424E-01 A.U. after 14 cycles Convg = 0.4251D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221640 -0.000476878 -0.000190578 2 1 -0.000028571 -0.000024924 -0.000001012 3 6 -0.000397390 0.000325258 -0.000295790 4 1 -0.000007996 0.000007778 -0.000020574 5 6 -0.000618189 0.000328374 0.000518708 6 1 0.000561152 -0.000196800 -0.000032359 7 6 -0.000389878 0.000397969 -0.000455012 8 1 0.000019456 -0.000044370 -0.000200917 9 6 0.001241835 0.003757827 -0.001142357 10 1 -0.000876893 0.000356766 -0.000648356 11 6 0.001364071 -0.001235865 0.002434983 12 1 -0.000626650 -0.000012384 -0.000214688 13 6 -0.000569229 -0.002440048 0.001361315 14 6 -0.000892242 -0.001673376 -0.000427261 15 8 0.000812011 -0.000817395 -0.000007232 16 8 0.000568250 -0.001257567 0.000066422 17 8 -0.000836943 0.003772833 -0.000019338 18 6 0.002590166 0.002407420 -0.001240152 19 1 -0.001244190 -0.001613189 0.001370927 20 1 -0.000235567 -0.000535803 -0.000850608 21 6 -0.000724957 -0.001079391 0.000233089 22 1 -0.000351603 0.000529209 0.000051076 23 1 0.000421717 -0.000475442 -0.000290287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772833 RMS 0.001104932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001993803 RMS 0.000319456 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 24 25 26 Eigenvalues --- -0.06062 -0.00333 0.00134 0.00259 0.00447 Eigenvalues --- 0.00522 0.00547 0.00663 0.00795 0.00804 Eigenvalues --- 0.01025 0.01331 0.01419 0.01517 0.01703 Eigenvalues --- 0.01840 0.01943 0.01965 0.02025 0.02068 Eigenvalues --- 0.02323 0.02413 0.02637 0.03034 0.03139 Eigenvalues --- 0.03511 0.03936 0.04372 0.04586 0.04893 Eigenvalues --- 0.05355 0.05924 0.07616 0.09085 0.09325 Eigenvalues --- 0.10496 0.11257 0.11447 0.11595 0.13717 Eigenvalues --- 0.16493 0.18763 0.19774 0.21307 0.23957 Eigenvalues --- 0.25189 0.26264 0.27418 0.28634 0.29238 Eigenvalues --- 0.31485 0.34603 0.35389 0.35820 0.37484 Eigenvalues --- 0.41240 0.41334 0.41886 0.51704 0.54758 Eigenvalues --- 0.60098 0.93127 0.942411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43719 0.41036 0.27775 0.18775 0.16805 R22 R17 D24 D35 D118 1 0.14002 0.13891 0.12960 -0.12602 0.12138 RFO step: Lambda0=4.437738189D-06 Lambda=-3.33532641D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.01425645 RMS(Int)= 0.00022337 Iteration 2 RMS(Cart)= 0.00019141 RMS(Int)= 0.00010315 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07995 -0.00002 0.00000 0.00002 0.00002 2.07997 R2 2.64031 -0.00044 0.00000 0.00118 0.00118 2.64149 R3 2.63273 0.00017 0.00000 -0.00112 -0.00111 2.63162 R4 2.07960 0.00001 0.00000 -0.00015 -0.00015 2.07945 R5 2.63552 0.00004 0.00000 0.00013 0.00012 2.63564 R6 2.08258 0.00011 0.00000 -0.00060 -0.00062 2.08197 R7 4.06219 -0.00005 0.00000 0.01126 0.01124 4.07343 R8 2.81900 -0.00017 0.00000 -0.00366 -0.00360 2.81540 R9 4.79586 0.00021 0.00000 0.00767 0.00772 4.80358 R10 2.08329 -0.00010 0.00000 0.00014 0.00016 2.08345 R11 4.10178 -0.00032 0.00000 -0.00101 -0.00096 4.10082 R12 2.81445 0.00034 0.00000 0.00208 0.00223 2.81668 R13 4.85162 -0.00012 0.00000 0.00321 0.00326 4.85489 R14 2.06562 -0.00004 0.00000 0.00152 0.00154 2.06716 R15 2.66670 -0.00175 0.00000 -0.01305 -0.01338 2.65332 R16 2.81720 0.00001 0.00000 -0.00231 -0.00232 2.81488 R17 5.19760 0.00011 0.00000 0.01871 0.01850 5.21610 R18 5.30394 -0.00026 0.00000 0.03826 0.03829 5.34224 R19 4.26755 -0.00033 0.00000 -0.00529 -0.00532 4.26223 R20 2.06457 0.00013 0.00000 0.00030 0.00030 2.06487 R21 2.81083 -0.00025 0.00000 0.00057 0.00054 2.81137 R22 5.16586 -0.00028 0.00000 -0.01085 -0.01099 5.15487 R23 5.13707 -0.00024 0.00000 -0.03979 -0.03993 5.09714 R24 2.30662 0.00112 0.00000 -0.00015 -0.00015 2.30646 R25 2.65602 0.00170 0.00000 0.01205 0.01214 2.66816 R26 2.30653 -0.00074 0.00000 -0.00012 -0.00012 2.30641 R27 2.66800 -0.00199 0.00000 -0.00688 -0.00680 2.66120 R28 2.13005 0.00011 0.00000 0.00076 0.00076 2.13081 R29 2.11668 -0.00018 0.00000 -0.01733 -0.01703 2.09966 R30 2.88211 -0.00069 0.00000 -0.00088 -0.00065 2.88146 R31 2.12851 -0.00003 0.00000 -0.00009 -0.00009 2.12842 R32 2.12213 -0.00050 0.00000 0.00700 0.00727 2.12940 A1 2.09984 0.00008 0.00000 0.00025 0.00027 2.10010 A2 2.10676 0.00010 0.00000 0.00032 0.00034 2.10710 A3 2.06381 -0.00019 0.00000 -0.00103 -0.00108 2.06273 A4 2.10124 -0.00001 0.00000 -0.00003 0.00000 2.10124 A5 2.06084 0.00000 0.00000 -0.00097 -0.00103 2.05980 A6 2.10801 0.00002 0.00000 0.00118 0.00121 2.10922 A7 2.09837 -0.00020 0.00000 0.00074 0.00065 2.09902 A8 1.69049 -0.00020 0.00000 -0.00229 -0.00226 1.68822 A9 2.08067 0.00020 0.00000 0.00118 0.00126 2.08194 A10 2.03006 -0.00001 0.00000 -0.00257 -0.00256 2.02750 A11 2.09511 0.00000 0.00000 -0.00110 -0.00117 2.09394 A12 1.68686 -0.00011 0.00000 -0.00444 -0.00436 1.68249 A13 2.09460 0.00008 0.00000 0.00449 0.00451 2.09911 A14 2.02746 -0.00006 0.00000 -0.00058 -0.00054 2.02692 A15 1.53552 0.00021 0.00000 0.01285 0.01280 1.54832 A16 1.88033 -0.00002 0.00000 -0.00212 -0.00212 1.87822 A17 1.74851 -0.00020 0.00000 -0.01238 -0.01230 1.73621 A18 0.86669 -0.00014 0.00000 -0.01387 -0.01375 0.85293 A19 1.27374 0.00031 0.00000 0.01710 0.01711 1.29086 A20 2.32558 -0.00002 0.00000 -0.00299 -0.00303 2.32255 A21 1.57525 -0.00039 0.00000 -0.01703 -0.01704 1.55821 A22 0.86000 -0.00004 0.00000 -0.00417 -0.00413 0.85588 A23 0.96868 -0.00016 0.00000 -0.01611 -0.01596 0.95273 A24 2.20460 -0.00037 0.00000 -0.00564 -0.00572 2.19887 A25 2.11328 -0.00026 0.00000 -0.00380 -0.00383 2.10945 A26 1.31029 0.00007 0.00000 0.00485 0.00483 1.31512 A27 0.92392 0.00000 0.00000 0.00398 0.00450 0.92842 A28 1.85863 0.00059 0.00000 0.00882 0.00895 1.86758 A29 1.59178 -0.00001 0.00000 0.00601 0.00600 1.59778 A30 1.73359 0.00008 0.00000 0.01801 0.01777 1.75136 A31 2.31347 -0.00021 0.00000 -0.01449 -0.01447 2.29900 A32 2.54367 -0.00056 0.00000 -0.03336 -0.03326 2.51041 A33 1.87342 0.00029 0.00000 0.00372 0.00365 1.87706 A34 1.53863 0.00001 0.00000 -0.00434 -0.00437 1.53426 A35 1.73926 -0.00014 0.00000 0.00276 0.00286 1.74211 A36 0.88576 0.00007 0.00000 0.00876 0.00885 0.89461 A37 2.31256 0.00027 0.00000 0.00343 0.00329 2.31585 A38 1.28526 0.00000 0.00000 -0.01022 -0.01018 1.27508 A39 1.56069 -0.00005 0.00000 0.00811 0.00816 1.56886 A40 0.85767 0.00007 0.00000 0.00116 0.00122 0.85889 A41 0.98346 0.00008 0.00000 0.00932 0.00943 0.99290 A42 2.20139 0.00000 0.00000 0.00426 0.00422 2.20562 A43 1.87379 -0.00016 0.00000 -0.00177 -0.00170 1.87209 A44 1.59133 0.00021 0.00000 -0.00390 -0.00399 1.58734 A45 1.73120 0.00009 0.00000 -0.01431 -0.01452 1.71668 A46 2.10644 0.00009 0.00000 -0.00335 -0.00338 2.10305 A47 1.30061 -0.00002 0.00000 0.00392 0.00391 1.30452 A48 0.90708 0.00007 0.00000 0.00584 0.00612 0.91320 A49 2.31080 -0.00002 0.00000 0.00412 0.00421 2.31502 A50 2.54237 0.00004 0.00000 0.01809 0.01820 2.56056 A51 2.34909 -0.00023 0.00000 0.00272 0.00276 2.35186 A52 1.90892 -0.00088 0.00000 -0.00920 -0.00930 1.89962 A53 2.02503 0.00111 0.00000 0.00643 0.00648 2.03150 A54 2.35292 0.00021 0.00000 0.00127 0.00132 2.35424 A55 1.89913 0.00072 0.00000 0.00132 0.00121 1.90034 A56 2.03092 -0.00093 0.00000 -0.00252 -0.00247 2.02845 A57 1.88363 -0.00027 0.00000 0.00085 0.00086 1.88449 A58 1.85751 0.00014 0.00000 -0.00195 -0.00183 1.85568 A59 1.94037 -0.00034 0.00000 -0.00915 -0.00918 1.93119 A60 1.98094 -0.00005 0.00000 -0.00360 -0.00383 1.97711 A61 2.73934 0.00004 0.00000 -0.00046 -0.00064 2.73870 A62 1.53880 -0.00014 0.00000 -0.01601 -0.01610 1.52270 A63 1.87424 -0.00020 0.00000 -0.00355 -0.00366 1.87058 A64 1.88255 0.00030 0.00000 0.00526 0.00522 1.88776 A65 1.92306 0.00016 0.00000 0.01282 0.01302 1.93608 A66 1.97977 -0.00002 0.00000 0.00189 0.00162 1.98139 A67 1.87627 -0.00008 0.00000 0.00310 0.00333 1.87961 A68 1.92349 0.00009 0.00000 0.00211 0.00209 1.92557 A69 1.56124 -0.00007 0.00000 0.01368 0.01357 1.57481 A70 2.75896 -0.00011 0.00000 -0.00258 -0.00294 2.75603 A71 1.89555 0.00017 0.00000 0.00010 0.00009 1.89563 A72 1.92502 -0.00015 0.00000 -0.00482 -0.00460 1.92041 A73 1.85892 -0.00001 0.00000 -0.00247 -0.00263 1.85629 D1 -0.00397 0.00002 0.00000 -0.00412 -0.00411 -0.00808 D2 -2.97367 -0.00003 0.00000 -0.00539 -0.00537 -2.97905 D3 2.96775 -0.00006 0.00000 -0.00714 -0.00717 2.96058 D4 -0.00196 -0.00011 0.00000 -0.00842 -0.00843 -0.01038 D5 0.02482 -0.00003 0.00000 -0.00171 -0.00169 0.02314 D6 1.82661 0.00006 0.00000 -0.00200 -0.00194 1.82466 D7 -2.71997 -0.00010 0.00000 -0.00967 -0.00973 -2.72970 D8 -2.94619 0.00005 0.00000 0.00134 0.00139 -2.94480 D9 -1.14441 0.00014 0.00000 0.00105 0.00113 -1.14328 D10 0.59220 -0.00002 0.00000 -0.00662 -0.00665 0.58555 D11 2.94918 0.00004 0.00000 0.00155 0.00153 2.95071 D12 1.15758 0.00008 0.00000 0.00426 0.00420 1.16178 D13 -0.61109 0.00001 0.00000 -0.00082 -0.00079 -0.61189 D14 -0.01983 0.00000 0.00000 0.00040 0.00039 -0.01944 D15 -1.81143 0.00004 0.00000 0.00311 0.00306 -1.80837 D16 2.70308 -0.00003 0.00000 -0.00197 -0.00193 2.70115 D17 3.04523 0.00008 0.00000 0.01295 0.01301 3.05824 D18 -1.01001 -0.00024 0.00000 0.01133 0.01131 -0.99870 D19 0.92932 0.00032 0.00000 0.01523 0.01541 0.94473 D20 -2.53241 -0.00032 0.00000 -0.01000 -0.00997 -2.54238 D21 -1.45689 -0.00034 0.00000 0.01965 0.01970 -1.43719 D22 2.79064 0.00000 0.00000 0.02982 0.02984 2.82048 D23 0.61103 0.00009 0.00000 0.02278 0.02273 0.63376 D24 1.28203 -0.00042 0.00000 0.01811 0.01817 1.30020 D25 -0.75363 -0.00008 0.00000 0.02827 0.02832 -0.72531 D26 -2.93324 0.00002 0.00000 0.02124 0.02121 -2.91203 D27 1.00055 0.00001 0.00000 0.01593 0.01598 1.01653 D28 -3.05834 0.00007 0.00000 0.01961 0.01959 -3.03875 D29 -0.94943 0.00015 0.00000 0.01561 0.01555 -0.93388 D30 2.53233 -0.00009 0.00000 -0.00327 -0.00328 2.52905 D31 -0.53957 0.00007 0.00000 0.02783 0.02789 -0.51168 D32 1.55634 0.00022 0.00000 0.03124 0.03129 1.58763 D33 -2.70761 0.00021 0.00000 0.03115 0.03114 -2.67647 D34 2.98399 -0.00001 0.00000 0.02034 0.02034 3.00433 D35 -1.20328 0.00013 0.00000 0.02375 0.02374 -1.17954 D36 0.81595 0.00013 0.00000 0.02366 0.02359 0.83955 D37 0.00419 0.00014 0.00000 -0.01586 -0.01586 -0.01167 D38 0.01410 0.00013 0.00000 -0.02407 -0.02408 -0.00998 D39 -1.75391 -0.00011 0.00000 -0.01506 -0.01495 -1.76886 D40 1.86048 0.00004 0.00000 -0.01193 -0.01183 1.84865 D41 -0.50415 0.00003 0.00000 -0.01404 -0.01403 -0.51818 D42 -0.89669 0.00006 0.00000 -0.02102 -0.02092 -0.91761 D43 0.00063 0.00015 0.00000 -0.02257 -0.02256 -0.02193 D44 0.01054 0.00014 0.00000 -0.03077 -0.03078 -0.02023 D45 -1.75747 -0.00010 0.00000 -0.02176 -0.02165 -1.77912 D46 1.85692 0.00005 0.00000 -0.01864 -0.01852 1.83840 D47 -0.50771 0.00003 0.00000 -0.02075 -0.02073 -0.52844 D48 -0.90025 0.00007 0.00000 -0.02773 -0.02761 -0.92786 D49 1.76522 0.00024 0.00000 -0.00317 -0.00330 1.76192 D50 1.77514 0.00023 0.00000 -0.01138 -0.01152 1.76362 D51 0.00713 -0.00002 0.00000 -0.00237 -0.00240 0.00473 D52 -2.66167 0.00014 0.00000 0.00075 0.00073 -2.66094 D53 1.25689 0.00012 0.00000 -0.00135 -0.00148 1.25541 D54 0.86435 0.00015 0.00000 -0.00833 -0.00836 0.85599 D55 -1.85900 0.00012 0.00000 -0.00480 -0.00492 -1.86392 D56 -1.84909 0.00011 0.00000 -0.01301 -0.01313 -1.86223 D57 2.66609 -0.00013 0.00000 -0.00400 -0.00401 2.66208 D58 -0.00272 0.00002 0.00000 -0.00088 -0.00088 -0.00360 D59 -2.36734 0.00000 0.00000 -0.00298 -0.00309 -2.37043 D60 -2.75988 0.00004 0.00000 -0.00996 -0.00997 -2.76985 D61 0.50363 0.00008 0.00000 -0.01508 -0.01508 0.48855 D62 0.51354 0.00007 0.00000 -0.02329 -0.02330 0.49024 D63 -1.25447 -0.00017 0.00000 -0.01428 -0.01417 -1.26864 D64 2.35992 -0.00002 0.00000 -0.01115 -0.01105 2.34887 D65 -0.00471 -0.00004 0.00000 -0.01326 -0.01325 -0.01796 D66 -0.39725 0.00000 0.00000 -0.02024 -0.02014 -0.41739 D67 0.88538 0.00002 0.00000 -0.02531 -0.02542 0.85995 D68 0.89529 0.00001 0.00000 -0.03351 -0.03364 0.86165 D69 -0.87272 -0.00023 0.00000 -0.02450 -0.02452 -0.89723 D70 2.74166 -0.00008 0.00000 -0.02138 -0.02139 2.72028 D71 0.37704 -0.00010 0.00000 -0.02349 -0.02360 0.35345 D72 -0.01550 -0.00006 0.00000 -0.03047 -0.03048 -0.04598 D73 1.22831 -0.00004 0.00000 0.00879 0.00873 1.23704 D74 -1.93287 -0.00011 0.00000 0.00482 0.00478 -1.92809 D75 0.81588 0.00006 0.00000 0.01221 0.01218 0.82806 D76 -2.34529 -0.00001 0.00000 0.00823 0.00823 -2.33706 D77 -0.40897 -0.00011 0.00000 0.00199 0.00192 -0.40705 D78 2.71305 -0.00018 0.00000 -0.00199 -0.00203 2.71102 D79 -3.09867 0.00005 0.00000 0.00440 0.00433 -3.09434 D80 0.02335 -0.00002 0.00000 0.00042 0.00038 0.02373 D81 1.30747 -0.00043 0.00000 -0.00515 -0.00513 1.30234 D82 -1.85370 -0.00051 0.00000 -0.00912 -0.00908 -1.86279 D83 0.78813 -0.00050 0.00000 0.00157 0.00185 0.78998 D84 -2.37304 -0.00058 0.00000 -0.00241 -0.00210 -2.37514 D85 0.30990 -0.00058 0.00000 0.04906 0.04901 0.35891 D86 2.66827 0.00011 0.00000 0.01330 0.01320 2.68147 D87 1.70963 -0.00023 0.00000 0.06822 0.06824 1.77787 D88 -2.21518 0.00047 0.00000 0.03246 0.03243 -2.18276 D89 -2.34993 -0.00062 0.00000 0.05952 0.05954 -2.29040 D90 0.00844 0.00007 0.00000 0.02376 0.02373 0.03217 D91 -0.36248 0.00012 0.00000 0.07195 0.07196 -0.29052 D92 1.99589 0.00081 0.00000 0.03620 0.03615 2.03204 D93 -1.23473 0.00030 0.00000 0.00944 0.00947 -1.22525 D94 1.93111 0.00016 0.00000 0.00546 0.00548 1.93659 D95 -0.83161 0.00031 0.00000 0.01150 0.01149 -0.82012 D96 2.33423 0.00017 0.00000 0.00752 0.00749 2.34172 D97 3.09877 0.00008 0.00000 0.00480 0.00486 3.10363 D98 -0.01858 -0.00005 0.00000 0.00082 0.00087 -0.01772 D99 0.39912 0.00025 0.00000 0.00528 0.00533 0.40445 D100 -2.71824 0.00011 0.00000 0.00130 0.00134 -2.71690 D101 -1.29361 0.00021 0.00000 -0.00031 -0.00027 -1.29388 D102 1.87222 0.00008 0.00000 -0.00430 -0.00427 1.86795 D103 -0.75887 0.00001 0.00000 -0.00071 -0.00095 -0.75982 D104 2.40697 -0.00013 0.00000 -0.00470 -0.00495 2.40202 D105 -2.62916 0.00000 0.00000 0.01196 0.01211 -2.61705 D106 -0.07768 0.00006 0.00000 0.06378 0.06380 -0.01388 D107 0.00849 0.00007 0.00000 0.02394 0.02402 0.03250 D108 2.55997 0.00013 0.00000 0.07576 0.07570 2.63567 D109 2.23064 0.00000 0.00000 0.02900 0.02906 2.25970 D110 -1.50106 0.00006 0.00000 0.08082 0.08075 -1.42032 D111 -1.99894 0.00010 0.00000 0.02859 0.02864 -1.97030 D112 0.55255 0.00016 0.00000 0.08041 0.08033 0.63287 D113 -0.03505 0.00000 0.00000 0.00017 0.00024 -0.03481 D114 3.09103 -0.00007 0.00000 -0.00299 -0.00290 3.08813 D115 0.03317 0.00004 0.00000 -0.00052 -0.00059 0.03257 D116 -3.08923 -0.00008 0.00000 -0.00372 -0.00380 -3.09303 D117 -0.04630 -0.00011 0.00000 -0.03368 -0.03362 -0.07992 D118 0.78936 -0.00017 0.00000 -0.02290 -0.02282 0.76654 D119 -2.13122 -0.00011 0.00000 -0.03884 -0.03891 -2.17014 D120 2.12091 -0.00012 0.00000 -0.03323 -0.03324 2.08767 D121 -0.84001 0.00002 0.00000 -0.02303 -0.02299 -0.86300 D122 -0.00435 -0.00003 0.00000 -0.01225 -0.01219 -0.01655 D123 -2.92494 0.00002 0.00000 -0.02819 -0.02828 -2.95322 D124 1.32720 0.00001 0.00000 -0.02258 -0.02261 1.30459 D125 2.00713 0.00023 0.00000 -0.03476 -0.03473 1.97240 D126 2.84279 0.00018 0.00000 -0.02399 -0.02393 2.81886 D127 -0.07779 0.00023 0.00000 -0.03993 -0.04002 -0.11782 D128 -2.10885 0.00023 0.00000 -0.03432 -0.03435 -2.14319 D129 -2.23519 0.00025 0.00000 -0.02896 -0.02882 -2.26401 D130 -1.39953 0.00020 0.00000 -0.01818 -0.01803 -1.41756 D131 1.96307 0.00025 0.00000 -0.03412 -0.03412 1.92896 D132 -0.06798 0.00024 0.00000 -0.02851 -0.02844 -0.09642 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.074592 0.001800 NO RMS Displacement 0.014267 0.001200 NO Predicted change in Energy=-2.720015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033622 0.741209 -0.357436 2 1 0 1.483079 1.297377 -1.194182 3 6 0 1.073879 -0.655864 -0.335989 4 1 0 1.548252 -1.211826 -1.158639 5 6 0 0.323857 -1.318073 0.635702 6 1 0 0.182166 -2.409218 0.579727 7 6 0 0.238253 1.390844 0.583135 8 1 0 0.035183 2.469747 0.481780 9 6 0 -1.616380 -0.752181 -0.113774 10 1 0 -2.070288 -1.388054 0.651885 11 6 0 -1.663243 0.650499 -0.155349 12 1 0 -2.153856 1.304244 0.569823 13 6 0 -1.483750 -1.225477 -1.519913 14 6 0 -1.555111 1.053709 -1.583291 15 8 0 -1.574902 2.117144 -2.181895 16 8 0 -1.441379 -2.320330 -2.057675 17 8 0 -1.421827 -0.103439 -2.374744 18 6 0 0.175458 -0.704657 1.985272 19 1 0 1.106304 -0.976084 2.560841 20 1 0 -0.686481 -1.151050 2.525936 21 6 0 0.066465 0.815776 1.947482 22 1 0 0.870442 1.250270 2.605826 23 1 0 -0.916988 1.143351 2.389365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100672 0.000000 3 C 1.397818 2.172346 0.000000 4 H 2.172814 2.510301 1.100399 0.000000 5 C 2.393895 3.396005 1.394718 2.174878 0.000000 6 H 3.395356 4.310218 2.169779 2.514330 1.101729 7 C 1.392591 2.171907 2.394175 3.394667 2.710779 8 H 2.165411 2.505933 3.393682 4.305152 3.801921 9 C 3.051573 3.869705 2.701139 3.364211 2.155567 10 H 3.897017 4.821402 3.376060 4.050048 2.395222 11 C 2.705947 3.375939 3.038265 3.845588 2.906821 12 H 3.367022 4.042160 3.883400 4.798312 3.608317 13 C 3.399466 3.908064 2.875343 3.053480 2.814728 14 C 2.881305 3.072683 3.374906 3.865727 3.752307 15 O 3.467888 3.316450 4.255935 4.677947 4.831652 16 O 4.288294 4.731372 3.472920 3.312845 3.372663 17 O 3.288190 3.434311 3.269593 3.395409 3.685856 18 C 2.883619 3.978309 2.489537 3.467847 1.489846 19 H 3.386844 4.405766 2.914655 3.753055 2.106024 20 H 3.853989 4.953893 3.396276 4.309736 2.149805 21 C 2.500720 3.479768 2.897386 3.994353 2.518001 22 H 3.011094 3.849364 3.511269 4.548906 3.282762 23 H 3.392861 4.315767 3.824693 4.920630 3.267053 6 7 8 9 10 6 H 0.000000 7 C 3.800478 0.000000 8 H 4.882161 1.102516 0.000000 9 C 2.541945 2.918545 3.669218 0.000000 10 H 2.474173 3.613359 4.398246 1.093892 0.000000 11 C 3.647978 2.170060 2.569095 1.404078 2.230024 12 H 4.387129 2.393714 2.481540 2.232727 2.694844 13 C 2.930018 3.772697 4.468625 1.489572 2.255474 14 C 4.437189 2.832529 2.966264 2.329050 3.350167 15 O 5.585857 3.385327 3.132391 3.537213 4.534548 16 O 3.098336 4.854673 5.619066 2.503691 2.933663 17 O 4.076556 3.706453 4.111435 2.360234 3.351301 18 C 2.209328 2.522114 3.515253 2.760242 2.699690 19 H 2.613946 3.204244 4.164558 3.823180 3.728883 20 H 2.474927 3.330290 4.220135 2.826990 2.341614 21 C 3.504958 1.490523 2.210176 3.088565 3.331839 22 H 4.239180 2.123841 2.587731 4.194081 4.407553 23 H 4.135659 2.158309 2.510942 3.216814 3.279779 11 12 13 14 15 11 C 0.000000 12 H 1.092684 0.000000 13 C 2.326701 3.348959 0.000000 14 C 1.487713 2.248814 2.281183 0.000000 15 O 2.503147 2.927106 3.408760 1.220497 0.000000 16 O 3.534670 4.533090 1.220527 3.409122 4.441220 17 O 2.356358 3.344834 1.411928 1.408245 2.234192 18 C 3.130420 3.385983 3.912869 4.338360 5.328377 19 H 4.206406 4.448898 4.839744 5.327008 6.265020 20 H 3.374749 3.465261 4.124326 4.743546 5.799488 21 C 2.727839 2.658265 4.311926 3.892619 4.630270 22 H 3.795177 3.646176 5.356609 4.844651 5.445498 23 H 2.697289 2.206006 4.605976 4.024578 4.719909 16 17 18 19 20 16 O 0.000000 17 O 2.239536 0.000000 18 C 4.644349 4.682149 0.000000 19 H 5.443195 5.613640 1.127576 0.000000 20 H 4.790258 5.065065 1.111091 1.801641 0.000000 21 C 5.305661 4.662790 1.524803 2.160610 2.184020 22 H 6.312047 5.647398 2.165601 2.239264 2.862993 23 H 5.661116 4.950362 2.184459 2.935152 2.309992 21 22 23 21 C 0.000000 22 H 1.126313 0.000000 23 H 1.126829 1.803660 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 -0.847623 0.709652 1.427066 2 1 0 -0.355822 1.274238 2.233820 3 6 0 -0.829681 -0.688044 1.431326 4 1 0 -0.317546 -1.235770 2.236678 5 6 0 -1.289813 -1.352637 0.294737 6 1 0 -1.128469 -2.436628 0.181879 7 6 0 -1.311351 1.358040 0.285199 8 1 0 -1.167884 2.445365 0.172578 9 6 0 0.281226 -0.703486 -1.030746 10 1 0 -0.143065 -1.345566 -1.808120 11 6 0 0.283852 0.700590 -1.030948 12 1 0 -0.139133 1.349268 -1.801830 13 6 0 1.465488 -1.141203 -0.240334 14 6 0 1.463790 1.139979 -0.238500 15 8 0 1.953971 2.219867 0.049905 16 8 0 1.959175 -2.221341 0.041199 17 8 0 2.137807 0.001777 0.244563 18 6 0 -2.422623 -0.772831 -0.479994 19 1 0 -3.365195 -1.090260 0.051253 20 1 0 -2.460447 -1.206097 -1.502428 21 6 0 -2.397987 0.750793 -0.534637 22 1 0 -3.379941 1.140420 -0.144078 23 1 0 -2.321785 1.097486 -1.604096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597588 0.8583598 0.6506360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.7175115333 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=895364. SCF Done: E(RAM1) = -0.510656524284E-01 A.U. after 14 cycles Convg = 0.4207D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224262 -0.000144104 0.000346296 2 1 -0.000021155 -0.000037777 0.000025777 3 6 -0.000825927 -0.000597611 0.000645794 4 1 -0.000073520 -0.000008482 -0.000020557 5 6 0.001683960 -0.000662902 -0.001695130 6 1 0.000442237 -0.000503290 -0.000409070 7 6 0.000492923 0.000290570 0.000762573 8 1 -0.000008964 -0.000107664 -0.000044028 9 6 -0.000091635 -0.003122017 0.001245684 10 1 0.000343679 0.000059984 -0.000477857 11 6 -0.000494541 0.004430956 0.001260769 12 1 -0.000602915 0.000012388 0.000020444 13 6 -0.000655109 0.001327908 -0.001051630 14 6 -0.000315117 -0.000477546 -0.000485895 15 8 0.000493955 0.000391426 -0.000005250 16 8 0.000694788 0.001004210 -0.000007452 17 8 -0.000681053 -0.002939112 0.000055283 18 6 0.006210848 0.004084735 -0.003956635 19 1 -0.000855925 -0.000955350 0.001386427 20 1 -0.005166948 -0.001463582 0.002614983 21 6 -0.002422894 -0.000363852 0.001531275 22 1 -0.000325917 0.000498619 -0.000300304 23 1 0.002403491 -0.000717509 -0.001441498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006210848 RMS 0.001637466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004268609 RMS 0.000479345 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 25 26 27 Eigenvalues --- -0.06061 -0.00308 0.00133 0.00257 0.00453 Eigenvalues --- 0.00544 0.00573 0.00678 0.00796 0.00811 Eigenvalues --- 0.01027 0.01331 0.01416 0.01517 0.01706 Eigenvalues --- 0.01841 0.01945 0.01960 0.02025 0.02067 Eigenvalues --- 0.02319 0.02409 0.02647 0.03026 0.03137 Eigenvalues --- 0.03468 0.03937 0.04398 0.04606 0.04893 Eigenvalues --- 0.05365 0.05932 0.07640 0.09084 0.09319 Eigenvalues --- 0.10565 0.11257 0.11447 0.11594 0.13736 Eigenvalues --- 0.16507 0.18794 0.19760 0.21369 0.23982 Eigenvalues --- 0.25192 0.26425 0.27420 0.28631 0.29221 Eigenvalues --- 0.31508 0.34613 0.35390 0.35821 0.37492 Eigenvalues --- 0.41242 0.41334 0.41898 0.51718 0.54761 Eigenvalues --- 0.60089 0.93150 0.942441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43687 0.40990 0.27909 0.18634 0.16800 R17 R22 D24 D35 D7 1 0.14126 0.13873 0.13020 -0.12676 -0.12099 RFO step: Lambda0=1.316667394D-06 Lambda=-3.11667189D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.01298782 RMS(Int)= 0.00027187 Iteration 2 RMS(Cart)= 0.00018264 RMS(Int)= 0.00011766 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 -0.00005 0.00000 0.00016 0.00016 2.08013 R2 2.64149 0.00039 0.00000 -0.00153 -0.00150 2.63999 R3 2.63162 0.00005 0.00000 0.00002 0.00005 2.63166 R4 2.07945 -0.00001 0.00000 0.00010 0.00010 2.07955 R5 2.63564 -0.00121 0.00000 -0.00068 -0.00068 2.63495 R6 2.08197 0.00014 0.00000 0.00036 0.00040 2.08237 R7 4.07343 0.00048 0.00000 -0.00613 -0.00599 4.06744 R8 2.81540 0.00089 0.00000 0.00224 0.00225 2.81765 R9 4.80358 0.00049 0.00000 -0.00942 -0.00941 4.79417 R10 2.08345 0.00011 0.00000 0.00026 0.00025 2.08370 R11 4.10082 0.00007 0.00000 0.00382 0.00399 4.10481 R12 2.81668 -0.00051 0.00000 -0.00170 -0.00175 2.81493 R13 4.85489 -0.00018 0.00000 0.00248 0.00252 4.85740 R14 2.06716 -0.00044 0.00000 -0.00094 -0.00095 2.06621 R15 2.65332 0.00197 0.00000 0.01330 0.01322 2.66654 R16 2.81488 0.00024 0.00000 0.00094 0.00095 2.81583 R17 5.21610 0.00013 0.00000 -0.00208 -0.00218 5.21393 R18 5.34224 0.00045 0.00000 0.04148 0.04133 5.38357 R19 4.26223 -0.00009 0.00000 0.00427 0.00428 4.26651 R20 2.06487 0.00029 0.00000 -0.00079 -0.00079 2.06408 R21 2.81137 0.00062 0.00000 0.00251 0.00246 2.81383 R22 5.15487 0.00003 0.00000 -0.00186 -0.00191 5.15296 R23 5.09714 -0.00044 0.00000 -0.04396 -0.04410 5.05304 R24 2.30646 -0.00087 0.00000 0.00039 0.00039 2.30685 R25 2.66816 -0.00168 0.00000 -0.01296 -0.01288 2.65527 R26 2.30641 0.00034 0.00000 -0.00015 -0.00015 2.30625 R27 2.66120 0.00137 0.00000 0.00800 0.00804 2.66924 R28 2.13081 0.00023 0.00000 -0.00031 -0.00031 2.13050 R29 2.09966 0.00427 0.00000 0.01896 0.01902 2.11868 R30 2.88146 0.00016 0.00000 -0.00009 -0.00011 2.88135 R31 2.12842 -0.00022 0.00000 -0.00045 -0.00045 2.12798 R32 2.12940 -0.00184 0.00000 -0.00258 -0.00227 2.12712 A1 2.10010 -0.00021 0.00000 -0.00096 -0.00093 2.09917 A2 2.10710 -0.00018 0.00000 -0.00153 -0.00150 2.10560 A3 2.06273 0.00039 0.00000 0.00254 0.00248 2.06521 A4 2.10124 0.00001 0.00000 -0.00025 -0.00021 2.10102 A5 2.05980 0.00006 0.00000 0.00003 -0.00005 2.05975 A6 2.10922 -0.00006 0.00000 0.00007 0.00011 2.10933 A7 2.09902 0.00012 0.00000 -0.00108 -0.00102 2.09800 A8 1.68822 0.00022 0.00000 0.00139 0.00151 1.68973 A9 2.08194 -0.00044 0.00000 -0.00587 -0.00584 2.07610 A10 2.02750 0.00039 0.00000 0.00702 0.00695 2.03444 A11 2.09394 0.00009 0.00000 0.00030 0.00034 2.09428 A12 1.68249 -0.00004 0.00000 0.00043 0.00053 1.68302 A13 2.09911 -0.00008 0.00000 0.00131 0.00136 2.10048 A14 2.02692 0.00001 0.00000 -0.00086 -0.00095 2.02598 A15 1.54832 0.00008 0.00000 -0.00983 -0.00982 1.53850 A16 1.87822 -0.00012 0.00000 0.00913 0.00904 1.88726 A17 1.73621 0.00000 0.00000 0.00445 0.00455 1.74076 A18 0.85293 0.00088 0.00000 0.00248 0.00248 0.85541 A19 1.29086 0.00001 0.00000 -0.00276 -0.00271 1.28815 A20 2.32255 -0.00014 0.00000 0.01015 0.01002 2.33257 A21 1.55821 0.00011 0.00000 -0.00324 -0.00310 1.55512 A22 0.85588 0.00026 0.00000 0.00337 0.00337 0.85925 A23 0.95273 0.00067 0.00000 0.00524 0.00524 0.95797 A24 2.19887 0.00024 0.00000 -0.00357 -0.00346 2.19541 A25 2.10945 0.00005 0.00000 0.00358 0.00359 2.11304 A26 1.31512 0.00025 0.00000 -0.01512 -0.01513 1.29999 A27 0.92842 -0.00045 0.00000 -0.01707 -0.01701 0.91142 A28 1.86758 -0.00026 0.00000 -0.00105 -0.00117 1.86640 A29 1.59778 -0.00034 0.00000 0.01090 0.01083 1.60861 A30 1.75136 -0.00014 0.00000 0.01054 0.01043 1.76179 A31 2.29900 0.00017 0.00000 0.00581 0.00590 2.30490 A32 2.51041 0.00076 0.00000 0.00151 0.00153 2.51194 A33 1.87706 -0.00020 0.00000 -0.01139 -0.01141 1.86565 A34 1.53426 0.00004 0.00000 0.00954 0.00951 1.54376 A35 1.74211 0.00039 0.00000 0.00201 0.00205 1.74417 A36 0.89461 -0.00041 0.00000 0.00363 0.00363 0.89824 A37 2.31585 -0.00014 0.00000 -0.01151 -0.01156 2.30429 A38 1.27508 0.00006 0.00000 0.00473 0.00472 1.27980 A39 1.56886 0.00041 0.00000 0.00949 0.00955 1.57841 A40 0.85889 -0.00007 0.00000 -0.00053 -0.00056 0.85833 A41 0.99290 -0.00025 0.00000 0.00435 0.00434 0.99724 A42 2.20562 0.00009 0.00000 0.00094 0.00105 2.20666 A43 1.87209 -0.00046 0.00000 -0.00635 -0.00639 1.86570 A44 1.58734 -0.00001 0.00000 -0.01386 -0.01383 1.57351 A45 1.71668 -0.00002 0.00000 -0.01783 -0.01783 1.69885 A46 2.10305 0.00029 0.00000 0.00547 0.00536 2.10842 A47 1.30452 0.00002 0.00000 0.01372 0.01367 1.31819 A48 0.91320 0.00032 0.00000 0.01517 0.01519 0.92838 A49 2.31502 0.00025 0.00000 0.00072 0.00064 2.31566 A50 2.56056 0.00019 0.00000 0.01485 0.01469 2.57525 A51 2.35186 0.00027 0.00000 -0.00166 -0.00164 2.35022 A52 1.89962 0.00064 0.00000 0.00565 0.00558 1.90519 A53 2.03150 -0.00091 0.00000 -0.00386 -0.00383 2.02767 A54 2.35424 -0.00003 0.00000 -0.00138 -0.00131 2.35294 A55 1.90034 -0.00024 0.00000 0.00280 0.00265 1.90299 A56 2.02845 0.00027 0.00000 -0.00146 -0.00138 2.02707 A57 1.88449 0.00033 0.00000 -0.00088 -0.00092 1.88357 A58 1.85568 0.00016 0.00000 0.00624 0.00634 1.86202 A59 1.93119 -0.00010 0.00000 0.01467 0.01465 1.94584 A60 1.97711 0.00054 0.00000 0.00124 0.00113 1.97824 A61 2.73870 0.00033 0.00000 0.00770 0.00740 2.74609 A62 1.52270 0.00028 0.00000 -0.01012 -0.01015 1.51254 A63 1.87058 0.00030 0.00000 -0.00002 -0.00041 1.87017 A64 1.88776 -0.00038 0.00000 -0.00742 -0.00722 1.88054 A65 1.93608 -0.00051 0.00000 -0.01443 -0.01442 1.92166 A66 1.98139 -0.00032 0.00000 -0.00073 -0.00089 1.98050 A67 1.87961 -0.00018 0.00000 0.00385 0.00413 1.88374 A68 1.92557 -0.00004 0.00000 -0.00615 -0.00620 1.91938 A69 1.57481 0.00006 0.00000 0.01258 0.01254 1.58735 A70 2.75603 -0.00023 0.00000 -0.00590 -0.00650 2.74953 A71 1.89563 0.00007 0.00000 0.00481 0.00489 1.90052 A72 1.92041 0.00046 0.00000 0.00202 0.00213 1.92254 A73 1.85629 0.00001 0.00000 -0.00378 -0.00408 1.85221 D1 -0.00808 0.00003 0.00000 -0.00484 -0.00484 -0.01292 D2 -2.97905 -0.00004 0.00000 -0.00391 -0.00389 -2.98294 D3 2.96058 0.00006 0.00000 -0.00466 -0.00468 2.95590 D4 -0.01038 -0.00002 0.00000 -0.00374 -0.00373 -0.01412 D5 0.02314 0.00010 0.00000 -0.00176 -0.00175 0.02139 D6 1.82466 -0.00010 0.00000 -0.00218 -0.00217 1.82249 D7 -2.72970 0.00001 0.00000 -0.00377 -0.00378 -2.73347 D8 -2.94480 0.00008 0.00000 -0.00199 -0.00196 -2.94677 D9 -1.14328 -0.00013 0.00000 -0.00242 -0.00239 -1.14567 D10 0.58555 -0.00002 0.00000 -0.00400 -0.00399 0.58155 D11 2.95071 0.00012 0.00000 -0.00422 -0.00428 2.94643 D12 1.16178 -0.00003 0.00000 -0.00206 -0.00211 1.15967 D13 -0.61189 0.00038 0.00000 -0.00240 -0.00241 -0.61429 D14 -0.01944 0.00004 0.00000 -0.00327 -0.00329 -0.02273 D15 -1.80837 -0.00012 0.00000 -0.00110 -0.00112 -1.80949 D16 2.70115 0.00030 0.00000 -0.00144 -0.00142 2.69973 D17 3.05824 -0.00004 0.00000 0.01831 0.01829 3.07653 D18 -0.99870 0.00022 0.00000 0.01270 0.01272 -0.98599 D19 0.94473 -0.00011 0.00000 0.01613 0.01610 0.96083 D20 -2.54238 0.00000 0.00000 0.00546 0.00553 -2.53686 D21 -1.43719 0.00000 0.00000 0.02327 0.02306 -1.41413 D22 2.82048 -0.00040 0.00000 0.01231 0.01226 2.83274 D23 0.63376 -0.00006 0.00000 0.01893 0.01897 0.65272 D24 1.30020 0.00020 0.00000 0.02327 0.02313 1.32333 D25 -0.72531 -0.00020 0.00000 0.01230 0.01232 -0.71298 D26 -2.91203 0.00014 0.00000 0.01892 0.01903 -2.89300 D27 1.01653 -0.00026 0.00000 0.00958 0.00953 1.02606 D28 -3.03875 -0.00018 0.00000 0.01186 0.01186 -3.02689 D29 -0.93388 0.00015 0.00000 0.01926 0.01920 -0.91469 D30 2.52905 -0.00027 0.00000 -0.00350 -0.00351 2.52554 D31 -0.51168 0.00038 0.00000 0.02074 0.02070 -0.49098 D32 1.58763 0.00015 0.00000 0.02898 0.02916 1.61679 D33 -2.67647 0.00004 0.00000 0.02338 0.02333 -2.65314 D34 3.00433 0.00027 0.00000 0.01857 0.01849 3.02283 D35 -1.17954 0.00004 0.00000 0.02682 0.02696 -1.15258 D36 0.83955 -0.00007 0.00000 0.02122 0.02113 0.86067 D37 -0.01167 -0.00028 0.00000 -0.01331 -0.01330 -0.02498 D38 -0.00998 -0.00016 0.00000 -0.01902 -0.01895 -0.02893 D39 -1.76886 -0.00022 0.00000 -0.01716 -0.01712 -1.78598 D40 1.84865 -0.00012 0.00000 -0.01849 -0.01833 1.83031 D41 -0.51818 -0.00023 0.00000 -0.01072 -0.01078 -0.52896 D42 -0.91761 0.00014 0.00000 -0.01271 -0.01279 -0.93040 D43 -0.02193 -0.00031 0.00000 -0.02168 -0.02174 -0.04367 D44 -0.02023 -0.00019 0.00000 -0.02739 -0.02738 -0.04762 D45 -1.77912 -0.00025 0.00000 -0.02553 -0.02556 -1.80467 D46 1.83840 -0.00015 0.00000 -0.02686 -0.02677 1.81163 D47 -0.52844 -0.00026 0.00000 -0.01909 -0.01921 -0.54765 D48 -0.92786 0.00011 0.00000 -0.02108 -0.02122 -0.94908 D49 1.76192 -0.00016 0.00000 -0.02064 -0.02067 1.74125 D50 1.76362 -0.00004 0.00000 -0.02635 -0.02632 1.73729 D51 0.00473 -0.00010 0.00000 -0.02448 -0.02449 -0.01976 D52 -2.66094 0.00000 0.00000 -0.02582 -0.02571 -2.68665 D53 1.25541 -0.00011 0.00000 -0.01805 -0.01815 1.23727 D54 0.85599 0.00026 0.00000 -0.02003 -0.02016 0.83583 D55 -1.86392 -0.00012 0.00000 -0.02162 -0.02167 -1.88559 D56 -1.86223 0.00000 0.00000 -0.02733 -0.02732 -1.88954 D57 2.66208 -0.00006 0.00000 -0.02547 -0.02549 2.63659 D58 -0.00360 0.00005 0.00000 -0.02680 -0.02670 -0.03030 D59 -2.37043 -0.00007 0.00000 -0.01903 -0.01915 -2.38957 D60 -2.76985 0.00031 0.00000 -0.02102 -0.02116 -2.79101 D61 0.48855 -0.00018 0.00000 -0.01060 -0.01054 0.47801 D62 0.49024 -0.00005 0.00000 -0.01631 -0.01619 0.47406 D63 -1.26864 -0.00012 0.00000 -0.01445 -0.01436 -1.28300 D64 2.34887 -0.00001 0.00000 -0.01578 -0.01557 2.33330 D65 -0.01796 -0.00012 0.00000 -0.00801 -0.00801 -0.02597 D66 -0.41739 0.00025 0.00000 -0.01000 -0.01002 -0.42741 D67 0.85995 0.00060 0.00000 -0.00821 -0.00818 0.85178 D68 0.86165 0.00073 0.00000 -0.01392 -0.01383 0.84782 D69 -0.89723 0.00066 0.00000 -0.01205 -0.01200 -0.90923 D70 2.72028 0.00077 0.00000 -0.01339 -0.01321 2.70707 D71 0.35345 0.00066 0.00000 -0.00562 -0.00565 0.34779 D72 -0.04598 0.00103 0.00000 -0.00760 -0.00766 -0.05364 D73 1.23704 -0.00004 0.00000 0.00003 0.00006 1.23709 D74 -1.92809 0.00000 0.00000 0.00692 0.00696 -1.92113 D75 0.82806 -0.00007 0.00000 0.00206 0.00214 0.83019 D76 -2.33706 -0.00004 0.00000 0.00896 0.00903 -2.32803 D77 -0.40705 -0.00014 0.00000 0.00819 0.00815 -0.39890 D78 2.71102 -0.00010 0.00000 0.01508 0.01505 2.72606 D79 -3.09434 -0.00025 0.00000 0.01141 0.01136 -3.08297 D80 0.02373 -0.00022 0.00000 0.01831 0.01826 0.04199 D81 1.30234 0.00042 0.00000 -0.00712 -0.00713 1.29521 D82 -1.86279 0.00045 0.00000 -0.00022 -0.00023 -1.86302 D83 0.78998 -0.00076 0.00000 -0.01621 -0.01616 0.77382 D84 -2.37514 -0.00073 0.00000 -0.00932 -0.00927 -2.38440 D85 0.35891 -0.00019 0.00000 0.05074 0.05084 0.40975 D86 2.68147 0.00014 0.00000 0.01042 0.01041 2.69188 D87 1.77787 -0.00043 0.00000 0.05931 0.05938 1.83725 D88 -2.18276 -0.00010 0.00000 0.01898 0.01895 -2.16380 D89 -2.29040 -0.00011 0.00000 0.05469 0.05480 -2.23559 D90 0.03217 0.00022 0.00000 0.01437 0.01438 0.04654 D91 -0.29052 -0.00075 0.00000 0.06658 0.06669 -0.22383 D92 2.03204 -0.00042 0.00000 0.02625 0.02626 2.05830 D93 -1.22525 0.00012 0.00000 0.01134 0.01141 -1.21384 D94 1.93659 -0.00003 0.00000 0.01352 0.01353 1.95011 D95 -0.82012 0.00020 0.00000 0.01458 0.01458 -0.80554 D96 2.34172 0.00005 0.00000 0.01676 0.01670 2.35841 D97 3.10363 0.00032 0.00000 0.02496 0.02501 3.12864 D98 -0.01772 0.00017 0.00000 0.02713 0.02713 0.00941 D99 0.40445 0.00046 0.00000 0.02493 0.02503 0.42948 D100 -2.71690 0.00032 0.00000 0.02711 0.02715 -2.68975 D101 -1.29388 -0.00004 0.00000 -0.00213 -0.00197 -1.29586 D102 1.86795 -0.00019 0.00000 0.00005 0.00015 1.86810 D103 -0.75982 -0.00053 0.00000 -0.01018 -0.01072 -0.77054 D104 2.40202 -0.00067 0.00000 -0.00800 -0.00860 2.39342 D105 -2.61705 0.00039 0.00000 0.01244 0.01246 -2.60459 D106 -0.01388 0.00010 0.00000 0.07221 0.07207 0.05819 D107 0.03250 0.00022 0.00000 0.01449 0.01448 0.04699 D108 2.63567 -0.00007 0.00000 0.07426 0.07410 2.70977 D109 2.25970 0.00032 0.00000 0.01747 0.01749 2.27718 D110 -1.42032 0.00003 0.00000 0.07724 0.07710 -1.34322 D111 -1.97030 0.00078 0.00000 0.03740 0.03732 -1.93298 D112 0.63287 0.00050 0.00000 0.09718 0.09694 0.72981 D113 -0.03481 0.00031 0.00000 -0.00123 -0.00116 -0.03597 D114 3.08813 0.00035 0.00000 0.00424 0.00431 3.09244 D115 0.03257 -0.00029 0.00000 -0.01545 -0.01561 0.01696 D116 -3.09303 -0.00041 0.00000 -0.01372 -0.01393 -3.10696 D117 -0.07992 -0.00016 0.00000 -0.02622 -0.02624 -0.10616 D118 0.76654 -0.00001 0.00000 -0.01652 -0.01654 0.74999 D119 -2.17014 0.00021 0.00000 -0.03396 -0.03431 -2.20445 D120 2.08767 -0.00010 0.00000 -0.03329 -0.03340 2.05427 D121 -0.86300 -0.00028 0.00000 -0.01718 -0.01721 -0.88022 D122 -0.01655 -0.00012 0.00000 -0.00747 -0.00752 -0.02406 D123 -2.95322 0.00010 0.00000 -0.02491 -0.02528 -2.97850 D124 1.30459 -0.00021 0.00000 -0.02425 -0.02437 1.28021 D125 1.97240 0.00010 0.00000 -0.02262 -0.02245 1.94995 D126 2.81886 0.00026 0.00000 -0.01291 -0.01276 2.80610 D127 -0.11782 0.00048 0.00000 -0.03035 -0.03052 -0.14834 D128 -2.14319 0.00017 0.00000 -0.02969 -0.02961 -2.17281 D129 -2.26401 -0.00005 0.00000 -0.03526 -0.03515 -2.29916 D130 -1.41756 0.00011 0.00000 -0.02556 -0.02545 -1.44301 D131 1.92896 0.00033 0.00000 -0.04300 -0.04322 1.88574 D132 -0.09642 0.00002 0.00000 -0.04233 -0.04231 -0.13873 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.070868 0.001800 NO RMS Displacement 0.012997 0.001200 NO Predicted change in Energy=-3.730119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035075 0.744829 -0.351804 2 1 0 1.486821 1.306220 -1.183927 3 6 0 1.074824 -0.651583 -0.340669 4 1 0 1.546846 -1.201524 -1.168773 5 6 0 0.326412 -1.320392 0.627219 6 1 0 0.181395 -2.410702 0.560374 7 6 0 0.238969 1.390789 0.590710 8 1 0 0.039440 2.471108 0.496219 9 6 0 -1.613354 -0.747126 -0.108647 10 1 0 -2.055078 -1.375917 0.669171 11 6 0 -1.665132 0.662103 -0.158786 12 1 0 -2.164524 1.318742 0.557087 13 6 0 -1.501662 -1.227701 -1.514666 14 6 0 -1.542305 1.048989 -1.591404 15 8 0 -1.537400 2.107281 -2.199194 16 8 0 -1.474608 -2.326234 -2.046349 17 8 0 -1.432140 -0.120079 -2.376450 18 6 0 0.187942 -0.711049 1.980996 19 1 0 1.129300 -0.963801 2.547578 20 1 0 -0.669399 -1.159450 2.547467 21 6 0 0.058078 0.807831 1.949511 22 1 0 0.840084 1.254718 2.625385 23 1 0 -0.936828 1.120862 2.372841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100756 0.000000 3 C 1.397022 2.171133 0.000000 4 H 2.172012 2.508508 1.100452 0.000000 5 C 2.392870 3.394980 1.394358 2.174666 0.000000 6 H 3.393849 4.308390 2.169007 2.513268 1.101941 7 C 1.392617 2.171088 2.395288 3.395056 2.712836 8 H 2.165750 2.504949 3.394643 4.304962 3.804600 9 C 3.049464 3.870858 2.699863 3.364105 2.152399 10 H 3.884456 4.813822 3.367599 4.047506 2.382507 11 C 2.708361 3.376479 3.044045 3.848374 2.917933 12 H 3.375337 4.045196 3.896348 4.806725 3.629698 13 C 3.417332 3.932070 2.889370 3.068180 2.817466 14 C 2.876111 3.067216 3.362387 3.845293 3.745445 15 O 3.447717 3.289131 4.229558 4.639238 4.817815 16 O 4.312936 4.765349 3.494768 3.341301 3.376885 17 O 3.306722 3.460747 3.272884 3.391514 3.681750 18 C 2.877355 3.971549 2.486006 3.465289 1.491035 19 H 3.366706 4.382345 2.905584 3.747281 2.111768 20 H 3.864878 4.965090 3.411975 4.327118 2.169077 21 C 2.500909 3.479675 2.899757 3.997203 2.519880 22 H 3.026824 3.864167 3.533633 4.574743 3.299655 23 H 3.384301 4.308020 3.814635 4.909698 3.256177 6 7 8 9 10 6 H 0.000000 7 C 3.802047 0.000000 8 H 4.884294 1.102647 0.000000 9 C 2.536965 2.913912 3.668054 0.000000 10 H 2.466663 3.594923 4.383665 1.093389 0.000000 11 C 3.656362 2.172171 2.570427 1.411071 2.234076 12 H 4.405916 2.404808 2.487792 2.239376 2.699209 13 C 2.921979 3.784032 4.483285 1.490073 2.257738 14 C 4.423884 2.837497 2.980354 2.330160 3.354595 15 O 5.566115 3.384141 3.143890 3.538897 4.541825 16 O 3.089415 4.868951 5.636619 2.503501 2.934978 17 O 4.058988 3.725502 4.139085 2.359864 3.352758 18 C 2.215182 2.520560 3.514646 2.759090 2.682178 19 H 2.634583 3.188434 4.146621 3.824216 3.720016 20 H 2.497603 3.340322 4.229778 2.848860 2.344133 21 C 3.507686 1.489598 2.208822 3.073694 3.297492 22 H 4.258338 2.125972 2.579532 4.183500 4.373669 23 H 4.124003 2.152058 2.509576 3.178813 3.222868 11 12 13 14 15 11 C 0.000000 12 H 1.092265 0.000000 13 C 2.331629 3.349019 0.000000 14 C 1.489014 2.252985 2.278346 0.000000 15 O 2.503621 2.934649 3.404697 1.220415 0.000000 16 O 3.539682 4.532076 1.220734 3.406418 4.436592 17 O 2.363076 3.348468 1.405110 1.412499 2.236880 18 C 3.146124 3.417846 3.916803 4.342066 5.328581 19 H 4.216256 4.474521 4.847002 5.321651 6.250974 20 H 3.410769 3.512613 4.147077 4.771732 5.827156 21 C 2.726830 2.672047 4.310070 3.893259 4.630969 22 H 3.791953 3.648236 5.365278 4.847620 5.445719 23 H 2.673952 2.200762 4.576844 4.010861 4.715635 16 17 18 19 20 16 O 0.000000 17 O 2.231118 0.000000 18 C 4.646763 4.686283 0.000000 19 H 5.453506 5.614169 1.127410 0.000000 20 H 4.807586 5.089894 1.121155 1.809309 0.000000 21 C 5.304563 4.668587 1.524747 2.154967 2.181048 22 H 6.325039 5.663164 2.169047 2.238644 2.848302 23 H 5.630356 4.933663 2.185074 2.940278 2.302571 21 22 23 21 C 0.000000 22 H 1.126076 0.000000 23 H 1.125626 1.799754 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 -0.859578 0.729059 1.415275 2 1 0 -0.377200 1.312328 2.214507 3 6 0 -0.823839 -0.667236 1.442719 4 1 0 -0.303290 -1.194744 2.256204 5 6 0 -1.276247 -1.356199 0.318046 6 1 0 -1.097109 -2.439239 0.222096 7 6 0 -1.327653 1.355592 0.262997 8 1 0 -1.198557 2.443238 0.135761 9 6 0 0.279238 -0.708306 -1.021179 10 1 0 -0.157418 -1.356975 -1.785417 11 6 0 0.282809 0.702632 -1.040223 12 1 0 -0.131370 1.341845 -1.823105 13 6 0 1.475983 -1.134956 -0.242663 14 6 0 1.457207 1.143308 -0.237878 15 8 0 1.936863 2.224575 0.062462 16 8 0 1.978365 -2.211751 0.037186 17 8 0 2.144006 0.004186 0.237373 18 6 0 -2.420349 -0.798203 -0.458394 19 1 0 -3.359427 -1.095549 0.090032 20 1 0 -2.479487 -1.248415 -1.483479 21 6 0 -2.400355 0.723372 -0.554629 22 1 0 -3.390208 1.124327 -0.197592 23 1 0 -2.303109 1.042736 -1.629609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605690 0.8568747 0.6500835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6063044674 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=895364. SCF Done: E(RAM1) = -0.510366083953E-01 A.U. after 14 cycles Convg = 0.5700D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283256 0.000217118 -0.000325596 2 1 0.000015719 0.000013896 0.000002581 3 6 -0.000363766 -0.000141637 -0.000253561 4 1 0.000013402 -0.000028345 0.000008731 5 6 -0.000208898 -0.000322350 0.000503621 6 1 0.000546678 -0.000247693 0.000194635 7 6 -0.000364030 0.000585157 0.000132625 8 1 0.000026179 -0.000171515 -0.000182077 9 6 -0.000989688 0.002799135 0.001168838 10 1 -0.000602014 0.000014506 -0.000699008 11 6 0.002863836 -0.003011546 -0.000912464 12 1 -0.000143086 0.000002662 -0.000187436 13 6 0.000282367 -0.001441547 0.001847036 14 6 -0.001817292 -0.000967607 -0.000628269 15 8 0.000543135 -0.000316963 -0.000017887 16 8 0.000458811 -0.000777682 0.000233353 17 8 -0.000533561 0.003952486 0.000304154 18 6 0.001833649 0.002893838 -0.000231091 19 1 -0.001018010 -0.001928877 0.000888432 20 1 0.000055309 -0.000383029 -0.001658962 21 6 -0.002488051 -0.000090106 0.000960490 22 1 0.000101733 0.000111349 -0.000480773 23 1 0.001504322 -0.000761251 -0.000667372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952486 RMS 0.001138054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002450885 RMS 0.000333958 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 26 27 28 Eigenvalues --- -0.06058 -0.00413 0.00138 0.00245 0.00453 Eigenvalues --- 0.00545 0.00637 0.00785 0.00796 0.00833 Eigenvalues --- 0.01033 0.01329 0.01416 0.01516 0.01711 Eigenvalues --- 0.01840 0.01953 0.02018 0.02026 0.02066 Eigenvalues --- 0.02303 0.02396 0.02650 0.03014 0.03133 Eigenvalues --- 0.03413 0.03926 0.04396 0.04615 0.04887 Eigenvalues --- 0.05369 0.05924 0.07664 0.09093 0.09324 Eigenvalues --- 0.10608 0.11254 0.11446 0.11593 0.13749 Eigenvalues --- 0.16523 0.18820 0.19741 0.21432 0.24061 Eigenvalues --- 0.25194 0.26465 0.27424 0.28620 0.29194 Eigenvalues --- 0.31541 0.34601 0.35388 0.35821 0.37507 Eigenvalues --- 0.41243 0.41332 0.41923 0.51725 0.54762 Eigenvalues --- 0.60075 0.93166 0.942461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43585 0.40909 0.27990 0.18589 0.16800 R17 R22 D35 D24 D7 1 0.14210 0.13837 -0.13181 0.12727 -0.12118 RFO step: Lambda0=4.965355716D-07 Lambda=-4.16688314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.01204271 RMS(Int)= 0.00024196 Iteration 2 RMS(Cart)= 0.00017268 RMS(Int)= 0.00011984 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08013 0.00001 0.00000 -0.00003 -0.00003 2.08010 R2 2.63999 0.00020 0.00000 0.00201 0.00202 2.64201 R3 2.63166 0.00019 0.00000 -0.00112 -0.00110 2.63056 R4 2.07955 0.00001 0.00000 -0.00015 -0.00015 2.07941 R5 2.63495 0.00018 0.00000 -0.00034 -0.00035 2.63461 R6 2.08237 -0.00010 0.00000 0.00001 0.00005 2.08242 R7 4.06744 0.00018 0.00000 0.01125 0.01127 4.07872 R8 2.81765 -0.00022 0.00000 -0.00050 -0.00041 2.81723 R9 4.79417 0.00050 0.00000 0.01577 0.01579 4.80996 R10 2.08370 -0.00017 0.00000 -0.00098 -0.00096 2.08274 R11 4.10481 -0.00019 0.00000 -0.00101 -0.00087 4.10394 R12 2.81493 0.00041 0.00000 0.00048 0.00062 2.81555 R13 4.85740 -0.00010 0.00000 0.00635 0.00639 4.86379 R14 2.06621 0.00012 0.00000 0.00055 0.00054 2.06674 R15 2.66654 -0.00177 0.00000 -0.01328 -0.01327 2.65327 R16 2.81583 -0.00060 0.00000 0.00127 0.00122 2.81705 R17 5.21393 -0.00006 0.00000 0.00516 0.00491 5.21884 R18 5.38357 -0.00065 0.00000 0.00589 0.00593 5.38950 R19 4.26651 -0.00046 0.00000 -0.00214 -0.00212 4.26438 R20 2.06408 -0.00006 0.00000 0.00161 0.00161 2.06569 R21 2.81383 -0.00033 0.00000 -0.00265 -0.00258 2.81125 R22 5.15296 -0.00022 0.00000 -0.01576 -0.01586 5.13710 R23 5.05304 -0.00029 0.00000 -0.05289 -0.05303 5.00000 R24 2.30685 0.00061 0.00000 -0.00102 -0.00102 2.30584 R25 2.65527 0.00185 0.00000 0.01631 0.01622 2.67149 R26 2.30625 -0.00026 0.00000 0.00054 0.00054 2.30679 R27 2.66924 -0.00245 0.00000 -0.01270 -0.01274 2.65650 R28 2.13050 0.00003 0.00000 0.00003 0.00003 2.13052 R29 2.11868 -0.00052 0.00000 -0.01075 -0.01055 2.10812 R30 2.88135 -0.00056 0.00000 -0.00401 -0.00395 2.87740 R31 2.12798 -0.00017 0.00000 -0.00040 -0.00040 2.12758 R32 2.12712 -0.00151 0.00000 -0.00116 -0.00109 2.12604 A1 2.09917 0.00018 0.00000 0.00014 0.00016 2.09933 A2 2.10560 0.00015 0.00000 0.00053 0.00056 2.10616 A3 2.06521 -0.00034 0.00000 -0.00095 -0.00100 2.06421 A4 2.10102 -0.00001 0.00000 0.00003 0.00006 2.10108 A5 2.05975 0.00005 0.00000 -0.00026 -0.00034 2.05942 A6 2.10933 -0.00004 0.00000 0.00074 0.00077 2.11010 A7 2.09800 -0.00002 0.00000 0.00236 0.00226 2.10026 A8 1.68973 -0.00018 0.00000 0.00081 0.00090 1.69063 A9 2.07610 0.00017 0.00000 -0.00131 -0.00128 2.07482 A10 2.03444 -0.00014 0.00000 -0.00195 -0.00188 2.03257 A11 2.09428 -0.00023 0.00000 -0.00255 -0.00261 2.09167 A12 1.68302 -0.00004 0.00000 -0.00568 -0.00553 1.67748 A13 2.10048 0.00008 0.00000 0.00659 0.00655 2.10703 A14 2.02598 0.00018 0.00000 -0.00095 -0.00086 2.02511 A15 1.53850 0.00005 0.00000 0.01135 0.01131 1.54981 A16 1.88726 0.00014 0.00000 -0.00259 -0.00270 1.88456 A17 1.74076 -0.00022 0.00000 -0.01364 -0.01371 1.72705 A18 0.85541 -0.00020 0.00000 -0.00792 -0.00784 0.84756 A19 1.28815 0.00008 0.00000 0.01255 0.01256 1.30071 A20 2.33257 0.00005 0.00000 -0.00467 -0.00486 2.32771 A21 1.55512 -0.00017 0.00000 -0.01373 -0.01387 1.54125 A22 0.85925 -0.00013 0.00000 -0.00236 -0.00229 0.85696 A23 0.95797 -0.00032 0.00000 -0.01136 -0.01122 0.94675 A24 2.19541 -0.00001 0.00000 0.01071 0.01064 2.20605 A25 2.11304 -0.00001 0.00000 -0.00321 -0.00315 2.10990 A26 1.29999 0.00001 0.00000 0.00776 0.00767 1.30767 A27 0.91142 0.00000 0.00000 0.00645 0.00662 0.91804 A28 1.86640 0.00003 0.00000 -0.00609 -0.00607 1.86034 A29 1.60861 0.00020 0.00000 0.00719 0.00712 1.61574 A30 1.76179 0.00036 0.00000 0.02090 0.02067 1.78245 A31 2.30490 -0.00025 0.00000 -0.01383 -0.01385 2.29105 A32 2.51194 -0.00049 0.00000 -0.02520 -0.02522 2.48673 A33 1.86565 0.00024 0.00000 0.00434 0.00411 1.86976 A34 1.54376 -0.00006 0.00000 -0.00846 -0.00840 1.53536 A35 1.74417 -0.00004 0.00000 0.01606 0.01601 1.76017 A36 0.89824 -0.00010 0.00000 0.00761 0.00767 0.90591 A37 2.30429 0.00020 0.00000 0.00313 0.00278 2.30707 A38 1.27980 0.00001 0.00000 -0.01185 -0.01176 1.26805 A39 1.57841 -0.00021 0.00000 0.01453 0.01451 1.59291 A40 0.85833 0.00013 0.00000 0.00081 0.00086 0.85918 A41 0.99724 0.00008 0.00000 0.00796 0.00809 1.00533 A42 2.20666 -0.00024 0.00000 -0.00525 -0.00529 2.20138 A43 1.86570 0.00045 0.00000 0.01369 0.01350 1.87920 A44 1.57351 0.00002 0.00000 -0.00640 -0.00663 1.56687 A45 1.69885 -0.00022 0.00000 -0.01856 -0.01895 1.67990 A46 2.10842 -0.00029 0.00000 -0.01410 -0.01393 2.09448 A47 1.31819 -0.00009 0.00000 -0.00225 -0.00216 1.31603 A48 0.92838 0.00020 0.00000 0.00090 0.00130 0.92968 A49 2.31566 0.00011 0.00000 0.01868 0.01867 2.33432 A50 2.57525 -0.00013 0.00000 0.02214 0.02217 2.59742 A51 2.35022 -0.00032 0.00000 0.00251 0.00253 2.35275 A52 1.90519 -0.00054 0.00000 -0.00296 -0.00301 1.90218 A53 2.02767 0.00086 0.00000 0.00040 0.00043 2.02810 A54 2.35294 0.00015 0.00000 0.00144 0.00138 2.35432 A55 1.90299 0.00025 0.00000 -0.00576 -0.00567 1.89732 A56 2.02707 -0.00039 0.00000 0.00446 0.00440 2.03147 A57 1.88357 -0.00018 0.00000 0.00187 0.00179 1.88536 A58 1.86202 -0.00009 0.00000 0.00014 0.00017 1.86220 A59 1.94584 -0.00046 0.00000 -0.01318 -0.01315 1.93269 A60 1.97824 -0.00004 0.00000 -0.00009 -0.00027 1.97796 A61 2.74609 -0.00003 0.00000 0.00349 0.00351 2.74960 A62 1.51254 -0.00025 0.00000 -0.01471 -0.01483 1.49771 A63 1.87017 -0.00011 0.00000 -0.00300 -0.00310 1.86707 A64 1.88054 0.00044 0.00000 0.00854 0.00863 1.88917 A65 1.92166 0.00027 0.00000 0.00791 0.00794 1.92960 A66 1.98050 0.00010 0.00000 -0.00077 -0.00105 1.97945 A67 1.88374 -0.00018 0.00000 0.00310 0.00344 1.88718 A68 1.91938 0.00013 0.00000 -0.00135 -0.00127 1.91810 A69 1.58735 0.00002 0.00000 0.01234 0.01224 1.59959 A70 2.74953 -0.00018 0.00000 -0.00569 -0.00619 2.74334 A71 1.90052 0.00014 0.00000 0.00352 0.00357 1.90409 A72 1.92254 -0.00020 0.00000 -0.00039 -0.00036 1.92219 A73 1.85221 0.00001 0.00000 -0.00421 -0.00443 1.84778 D1 -0.01292 0.00000 0.00000 -0.00362 -0.00362 -0.01654 D2 -2.98294 -0.00004 0.00000 -0.00697 -0.00694 -2.98987 D3 2.95590 -0.00008 0.00000 -0.00536 -0.00540 2.95050 D4 -0.01412 -0.00012 0.00000 -0.00871 -0.00872 -0.02284 D5 0.02139 0.00002 0.00000 -0.00141 -0.00138 0.02001 D6 1.82249 0.00005 0.00000 -0.00029 -0.00022 1.82227 D7 -2.73347 -0.00012 0.00000 -0.01040 -0.01046 -2.74393 D8 -2.94677 0.00010 0.00000 0.00038 0.00045 -2.94632 D9 -1.14567 0.00013 0.00000 0.00150 0.00161 -1.14406 D10 0.58155 -0.00004 0.00000 -0.00861 -0.00863 0.57292 D11 2.94643 0.00007 0.00000 0.00689 0.00684 2.95327 D12 1.15967 -0.00008 0.00000 0.00201 0.00192 1.16160 D13 -0.61429 0.00003 0.00000 0.00399 0.00401 -0.61028 D14 -0.02273 0.00002 0.00000 0.00359 0.00357 -0.01916 D15 -1.80949 -0.00012 0.00000 -0.00128 -0.00134 -1.81083 D16 2.69973 -0.00001 0.00000 0.00069 0.00074 2.70048 D17 3.07653 -0.00003 0.00000 0.00620 0.00627 3.08280 D18 -0.98599 0.00001 0.00000 0.02154 0.02153 -0.96445 D19 0.96083 -0.00001 0.00000 0.00831 0.00841 0.96924 D20 -2.53686 -0.00030 0.00000 -0.00661 -0.00655 -2.54340 D21 -1.41413 -0.00037 0.00000 0.00968 0.00964 -1.40449 D22 2.83274 0.00006 0.00000 0.02022 0.02016 2.85290 D23 0.65272 0.00009 0.00000 0.02024 0.02024 0.67296 D24 1.32333 -0.00038 0.00000 0.00790 0.00790 1.33123 D25 -0.71298 0.00005 0.00000 0.01844 0.01842 -0.69457 D26 -2.89300 0.00009 0.00000 0.01846 0.01849 -2.87451 D27 1.02606 0.00030 0.00000 0.02389 0.02396 1.05002 D28 -3.02689 0.00007 0.00000 0.01609 0.01610 -3.01079 D29 -0.91469 -0.00025 0.00000 0.00134 0.00142 -0.91327 D30 2.52554 -0.00023 0.00000 -0.00158 -0.00171 2.52383 D31 -0.49098 0.00005 0.00000 0.03121 0.03121 -0.45978 D32 1.61679 0.00016 0.00000 0.03733 0.03745 1.65424 D33 -2.65314 0.00014 0.00000 0.03333 0.03342 -2.61972 D34 3.02283 0.00000 0.00000 0.02299 0.02292 3.04574 D35 -1.15258 0.00011 0.00000 0.02911 0.02916 -1.12342 D36 0.86067 0.00009 0.00000 0.02511 0.02512 0.88580 D37 -0.02498 -0.00008 0.00000 -0.02601 -0.02603 -0.05101 D38 -0.02893 -0.00012 0.00000 -0.03796 -0.03799 -0.06692 D39 -1.78598 -0.00008 0.00000 -0.01596 -0.01588 -1.80187 D40 1.83031 0.00015 0.00000 -0.00070 -0.00067 1.82965 D41 -0.52896 -0.00012 0.00000 -0.02252 -0.02246 -0.55142 D42 -0.93040 0.00011 0.00000 -0.02837 -0.02812 -0.95852 D43 -0.04367 -0.00009 0.00000 -0.03671 -0.03668 -0.08035 D44 -0.04762 -0.00013 0.00000 -0.04866 -0.04864 -0.09626 D45 -1.80467 -0.00009 0.00000 -0.02667 -0.02653 -1.83121 D46 1.81163 0.00014 0.00000 -0.01141 -0.01132 1.80031 D47 -0.54765 -0.00013 0.00000 -0.03323 -0.03311 -0.58075 D48 -0.94908 0.00010 0.00000 -0.03907 -0.03877 -0.98786 D49 1.74125 0.00009 0.00000 -0.00798 -0.00805 1.73320 D50 1.73729 0.00005 0.00000 -0.01993 -0.02001 1.71729 D51 -0.01976 0.00009 0.00000 0.00206 0.00210 -0.01766 D52 -2.68665 0.00032 0.00000 0.01732 0.01732 -2.66933 D53 1.23727 0.00005 0.00000 -0.00450 -0.00447 1.23279 D54 0.83583 0.00027 0.00000 -0.01034 -0.01014 0.82569 D55 -1.88559 0.00010 0.00000 -0.00687 -0.00689 -1.89248 D56 -1.88954 0.00006 0.00000 -0.01882 -0.01885 -1.90839 D57 2.63659 0.00010 0.00000 0.00317 0.00326 2.63985 D58 -0.03030 0.00033 0.00000 0.01843 0.01848 -0.01182 D59 -2.38957 0.00006 0.00000 -0.00338 -0.00331 -2.39288 D60 -2.79101 0.00029 0.00000 -0.00923 -0.00898 -2.79999 D61 0.47801 -0.00007 0.00000 -0.02099 -0.02105 0.45696 D62 0.47406 -0.00011 0.00000 -0.03293 -0.03300 0.44105 D63 -1.28300 -0.00007 0.00000 -0.01094 -0.01090 -1.29390 D64 2.33330 0.00016 0.00000 0.00432 0.00432 2.33762 D65 -0.02597 -0.00011 0.00000 -0.01750 -0.01747 -0.04344 D66 -0.42741 0.00011 0.00000 -0.02335 -0.02314 -0.45055 D67 0.85178 -0.00019 0.00000 -0.02875 -0.02901 0.82276 D68 0.84782 -0.00024 0.00000 -0.04070 -0.04097 0.80685 D69 -0.90923 -0.00019 0.00000 -0.01870 -0.01886 -0.92810 D70 2.70707 0.00004 0.00000 -0.00344 -0.00365 2.70342 D71 0.34779 -0.00023 0.00000 -0.02526 -0.02544 0.32236 D72 -0.05364 -0.00001 0.00000 -0.03111 -0.03110 -0.08475 D73 1.23709 -0.00017 0.00000 -0.00404 -0.00404 1.23305 D74 -1.92113 -0.00033 0.00000 -0.00800 -0.00793 -1.92906 D75 0.83019 -0.00010 0.00000 -0.00162 -0.00164 0.82856 D76 -2.32803 -0.00025 0.00000 -0.00557 -0.00552 -2.33355 D77 -0.39890 -0.00009 0.00000 -0.00844 -0.00839 -0.40729 D78 2.72606 -0.00024 0.00000 -0.01239 -0.01228 2.71379 D79 -3.08297 -0.00010 0.00000 -0.01423 -0.01418 -3.09715 D80 0.04199 -0.00026 0.00000 -0.01818 -0.01806 0.02392 D81 1.29521 -0.00027 0.00000 -0.00969 -0.00970 1.28551 D82 -1.86302 -0.00043 0.00000 -0.01365 -0.01359 -1.87660 D83 0.77382 -0.00014 0.00000 -0.00337 -0.00341 0.77041 D84 -2.38440 -0.00029 0.00000 -0.00732 -0.00730 -2.39170 D85 0.40975 -0.00044 0.00000 0.02393 0.02388 0.43363 D86 2.69188 0.00016 0.00000 0.01300 0.01285 2.70473 D87 1.83725 -0.00031 0.00000 0.03454 0.03456 1.87181 D88 -2.16380 0.00028 0.00000 0.02361 0.02352 -2.14028 D89 -2.23559 -0.00039 0.00000 0.04226 0.04231 -2.19328 D90 0.04654 0.00021 0.00000 0.03133 0.03128 0.07782 D91 -0.22383 -0.00026 0.00000 0.03442 0.03447 -0.18937 D92 2.05830 0.00033 0.00000 0.02349 0.02343 2.08173 D93 -1.21384 0.00024 0.00000 0.01017 0.01015 -1.20369 D94 1.95011 0.00003 0.00000 0.00186 0.00192 1.95203 D95 -0.80554 0.00013 0.00000 0.00890 0.00893 -0.79661 D96 2.35841 -0.00008 0.00000 0.00060 0.00070 2.35912 D97 3.12864 -0.00014 0.00000 -0.00507 -0.00521 3.12343 D98 0.00941 -0.00035 0.00000 -0.01337 -0.01344 -0.00403 D99 0.42948 0.00007 0.00000 0.00686 0.00671 0.43619 D100 -2.68975 -0.00013 0.00000 -0.00145 -0.00152 -2.69127 D101 -1.29586 0.00044 0.00000 0.01085 0.01079 -1.28507 D102 1.86810 0.00023 0.00000 0.00255 0.00256 1.87066 D103 -0.77054 0.00014 0.00000 0.02508 0.02544 -0.74510 D104 2.39342 -0.00007 0.00000 0.01678 0.01721 2.41063 D105 -2.60459 0.00004 0.00000 0.01483 0.01498 -2.58961 D106 0.05819 0.00007 0.00000 0.07221 0.07211 0.13031 D107 0.04699 0.00021 0.00000 0.03178 0.03182 0.07881 D108 2.70977 0.00023 0.00000 0.08916 0.08895 2.79872 D109 2.27718 -0.00004 0.00000 0.02877 0.02887 2.30605 D110 -1.34322 -0.00002 0.00000 0.08615 0.08600 -1.25722 D111 -1.93298 -0.00050 0.00000 0.01128 0.01147 -1.92151 D112 0.72981 -0.00048 0.00000 0.06866 0.06860 0.79841 D113 -0.03597 0.00003 0.00000 0.00947 0.00943 -0.02654 D114 3.09244 -0.00010 0.00000 0.00636 0.00639 3.09883 D115 0.01696 0.00019 0.00000 0.00215 0.00213 0.01909 D116 -3.10696 0.00002 0.00000 -0.00439 -0.00437 -3.11132 D117 -0.10616 -0.00014 0.00000 -0.03529 -0.03524 -0.14140 D118 0.74999 -0.00015 0.00000 -0.02310 -0.02305 0.72694 D119 -2.20445 -0.00007 0.00000 -0.04120 -0.04143 -2.24588 D120 2.05427 -0.00005 0.00000 -0.03794 -0.03795 2.01632 D121 -0.88022 -0.00008 0.00000 -0.02834 -0.02826 -0.90848 D122 -0.02406 -0.00009 0.00000 -0.01614 -0.01608 -0.04014 D123 -2.97850 -0.00001 0.00000 -0.03424 -0.03446 -3.01296 D124 1.28021 0.00001 0.00000 -0.03098 -0.03098 1.24923 D125 1.94995 0.00002 0.00000 -0.02956 -0.02948 1.92047 D126 2.80610 0.00000 0.00000 -0.01737 -0.01729 2.78881 D127 -0.14834 0.00009 0.00000 -0.03547 -0.03567 -0.18401 D128 -2.17281 0.00011 0.00000 -0.03220 -0.03219 -2.20500 D129 -2.29916 0.00029 0.00000 -0.02401 -0.02385 -2.32301 D130 -1.44301 0.00027 0.00000 -0.01181 -0.01166 -1.45467 D131 1.88574 0.00036 0.00000 -0.02991 -0.03004 1.85570 D132 -0.13873 0.00038 0.00000 -0.02665 -0.02656 -0.16529 Item Value Threshold Converged? Maximum Force 0.002451 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.073952 0.001800 NO RMS Displacement 0.012075 0.001200 NO Predicted change in Energy=-4.156264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040638 0.746473 -0.349446 2 1 0 1.494886 1.310171 -1.178623 3 6 0 1.073335 -0.651229 -0.345819 4 1 0 1.539219 -1.199191 -1.178595 5 6 0 0.328523 -1.320754 0.624084 6 1 0 0.181270 -2.410870 0.558538 7 6 0 0.246393 1.389839 0.595548 8 1 0 0.053118 2.471103 0.504889 9 6 0 -1.619797 -0.736321 -0.097736 10 1 0 -2.069580 -1.358302 0.681338 11 6 0 -1.653481 0.665590 -0.167523 12 1 0 -2.148809 1.334465 0.541106 13 6 0 -1.505324 -1.229632 -1.499801 14 6 0 -1.544171 1.049125 -1.600719 15 8 0 -1.538522 2.105862 -2.211775 16 8 0 -1.475782 -2.331069 -2.024053 17 8 0 -1.441003 -0.120392 -2.373859 18 6 0 0.199943 -0.713454 1.979512 19 1 0 1.148278 -0.961069 2.536676 20 1 0 -0.640969 -1.181366 2.543805 21 6 0 0.046383 0.801142 1.949546 22 1 0 0.800951 1.261735 2.646721 23 1 0 -0.962743 1.096060 2.350075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100741 0.000000 3 C 1.398090 2.172178 0.000000 4 H 2.172943 2.509753 1.100375 0.000000 5 C 2.393386 3.395868 1.394174 2.174905 0.000000 6 H 3.395845 4.311550 2.170249 2.515914 1.101967 7 C 1.392034 2.170890 2.394988 3.394416 2.711988 8 H 2.163199 2.502134 3.393156 4.302752 3.803713 9 C 3.056133 3.880425 2.705873 3.370739 2.158364 10 H 3.894362 4.825518 3.381261 4.063016 2.399081 11 C 2.701465 3.368980 3.033369 3.833146 2.915570 12 H 3.363241 4.029215 3.887394 4.793572 3.632389 13 C 3.422021 3.943985 2.883697 3.061592 2.807523 14 C 2.887649 3.079315 3.364122 3.839324 3.751408 15 O 3.459519 3.301832 4.231447 4.632853 4.823863 16 O 4.313693 4.774752 3.483724 3.329592 3.359893 17 O 3.317868 3.477721 3.273627 3.387357 3.682357 18 C 2.874405 3.968092 2.484724 3.464570 1.490817 19 H 3.355143 4.368308 2.900068 3.743364 2.111724 20 H 3.862029 4.962469 3.401443 4.313907 2.155150 21 C 2.505373 3.484639 2.903914 4.001894 2.517717 22 H 3.049584 3.888078 3.562152 4.608062 3.314136 23 H 3.379817 4.305519 3.803483 4.896887 3.238427 6 7 8 9 10 6 H 0.000000 7 C 3.801447 0.000000 8 H 4.883949 1.102137 0.000000 9 C 2.545319 2.912708 3.667338 0.000000 10 H 2.487832 3.594909 4.381931 1.093673 0.000000 11 C 3.654871 2.171713 2.573809 1.404051 2.233796 12 H 4.411021 2.396461 2.478253 2.230724 2.697580 13 C 2.911474 3.784261 4.488091 1.490720 2.256615 14 C 4.428442 2.854085 3.001157 2.335058 3.358503 15 O 5.570743 3.402892 3.169698 3.543130 4.544508 16 O 3.069522 4.865528 5.638612 2.504927 2.935645 17 O 4.059188 3.734366 4.151558 2.364757 3.355855 18 C 2.213762 2.518205 3.512473 2.761690 2.692920 19 H 2.636296 3.179330 4.136101 3.827907 3.735597 20 H 2.475690 3.345775 4.240219 2.852000 2.353937 21 C 3.502873 1.489925 2.208132 3.054719 3.278544 22 H 4.269958 2.128674 2.570849 4.169447 4.355143 23 H 4.100845 2.150972 2.515437 3.127478 3.167596 11 12 13 14 15 11 C 0.000000 12 H 1.093114 0.000000 13 C 2.321375 3.339755 0.000000 14 C 1.487649 2.243751 2.281321 0.000000 15 O 2.503310 2.923329 3.410795 1.220702 0.000000 16 O 3.529624 4.524284 1.220196 3.407286 4.441344 17 O 2.351773 3.333860 1.413693 1.405759 2.234276 18 C 3.153839 3.432145 3.908964 4.355074 5.342068 19 H 4.220019 4.485817 4.838065 5.329934 6.258813 20 H 3.433326 3.551590 4.135238 4.792488 5.850385 21 C 2.718436 2.662143 4.292998 3.898171 4.640130 22 H 3.781480 3.624912 5.359054 4.856495 5.458083 23 H 2.645888 2.176226 4.530429 3.993624 4.707621 16 17 18 19 20 16 O 0.000000 17 O 2.238452 0.000000 18 C 4.631768 4.690018 0.000000 19 H 5.437172 5.614665 1.127423 0.000000 20 H 4.783728 5.094030 1.115572 1.802771 0.000000 21 C 5.283675 4.664051 1.522655 2.159694 2.180811 22 H 6.317269 5.669467 2.169734 2.252466 2.838743 23 H 5.580450 4.901433 2.182543 2.953474 2.308190 21 22 23 21 C 0.000000 22 H 1.125864 0.000000 23 H 1.125050 1.796124 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 0.860992 -0.742439 1.415103 2 1 0 0.379898 -1.327380 2.213867 3 6 0 0.825435 0.654870 1.445402 4 1 0 0.303415 1.180804 2.258860 5 6 0 1.284023 1.345646 0.324578 6 1 0 1.112627 2.430131 0.230515 7 6 0 1.325110 -1.365260 0.259920 8 1 0 1.194268 -2.452151 0.132433 9 6 0 -0.270326 0.703363 -1.028199 10 1 0 0.166918 1.344846 -1.798548 11 6 0 -0.292846 -0.700508 -1.027194 12 1 0 0.111201 -1.352147 -1.806303 13 6 0 -1.458037 1.148646 -0.245057 14 6 0 -1.475981 -1.132584 -0.235613 15 8 0 -1.965424 -2.210022 0.063866 16 8 0 -1.944417 2.231200 0.038476 17 8 0 -2.146526 0.010435 0.233467 18 6 0 2.428614 0.784573 -0.448495 19 1 0 3.366319 1.067652 0.109770 20 1 0 2.494252 1.257932 -1.456525 21 6 0 2.386998 -0.732504 -0.571881 22 1 0 3.380431 -1.155399 -0.252787 23 1 0 2.257707 -1.030011 -1.649151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595714 0.8572343 0.6501588 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6365903858 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=895364. SCF Done: E(RAM1) = -0.509870890672E-01 A.U. after 18 cycles Convg = 0.6867D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320246 0.000038663 0.000361039 2 1 -0.000002866 -0.000021393 0.000039939 3 6 -0.000686353 -0.000900279 0.000525294 4 1 -0.000063725 0.000002693 -0.000039442 5 6 0.002128968 -0.000176636 -0.000437808 6 1 0.000365065 -0.000099223 -0.000167423 7 6 0.001012565 0.000698625 -0.000071460 8 1 -0.000158275 0.000243248 -0.000087754 9 6 -0.000176372 -0.002146272 -0.002532135 10 1 0.000420110 0.000421852 -0.000424947 11 6 -0.001918002 0.005172975 0.003650654 12 1 -0.000084441 0.000190713 0.000316334 13 6 -0.000368184 0.001476668 -0.001103814 14 6 0.000197500 -0.000475246 0.000379010 15 8 0.000133308 -0.000008724 0.000142931 16 8 0.000539145 0.000415357 -0.000115105 17 8 -0.000324021 -0.004637383 -0.000282063 18 6 0.003319086 0.001950081 -0.002050461 19 1 -0.000641953 -0.001134921 0.000767111 20 1 -0.003011320 -0.000879989 0.001122432 21 6 -0.001895882 0.000575855 0.001041556 22 1 0.000563835 -0.000104942 -0.000675388 23 1 0.000972057 -0.000601720 -0.000358499 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172975 RMS 0.001370621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002730573 RMS 0.000417304 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 27 28 29 Eigenvalues --- -0.06069 -0.00388 0.00163 0.00242 0.00453 Eigenvalues --- 0.00549 0.00643 0.00791 0.00808 0.00905 Eigenvalues --- 0.01062 0.01328 0.01412 0.01517 0.01721 Eigenvalues --- 0.01853 0.01955 0.02026 0.02063 0.02094 Eigenvalues --- 0.02298 0.02417 0.02652 0.03007 0.03136 Eigenvalues --- 0.03422 0.03922 0.04372 0.04614 0.04880 Eigenvalues --- 0.05371 0.06004 0.07693 0.09124 0.09361 Eigenvalues --- 0.10651 0.11259 0.11447 0.11594 0.13752 Eigenvalues --- 0.16563 0.18836 0.19730 0.21534 0.24175 Eigenvalues --- 0.25220 0.26503 0.27450 0.28621 0.29198 Eigenvalues --- 0.31617 0.34613 0.35389 0.35821 0.37521 Eigenvalues --- 0.41243 0.41331 0.41946 0.51740 0.54764 Eigenvalues --- 0.60063 0.93175 0.942481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43426 0.40879 0.28186 0.18618 0.16799 R17 R22 D24 D35 D7 1 0.14296 0.13376 0.12878 -0.12852 -0.12361 RFO step: Lambda0=1.763482244D-05 Lambda=-3.92087251D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.01754238 RMS(Int)= 0.00049489 Iteration 2 RMS(Cart)= 0.00036642 RMS(Int)= 0.00025326 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 -0.00004 0.00000 0.00009 0.00009 2.08019 R2 2.64201 0.00064 0.00000 -0.00106 -0.00113 2.64088 R3 2.63056 0.00000 0.00000 0.00150 0.00146 2.63202 R4 2.07941 0.00000 0.00000 0.00010 0.00010 2.07951 R5 2.63461 -0.00103 0.00000 -0.00096 -0.00098 2.63363 R6 2.08242 0.00002 0.00000 -0.00062 -0.00054 2.08187 R7 4.07872 0.00069 0.00000 0.01557 0.01573 4.09445 R8 2.81723 0.00030 0.00000 -0.00130 -0.00103 2.81620 R9 4.80996 0.00036 0.00000 0.01370 0.01379 4.82375 R10 2.08274 0.00014 0.00000 0.00165 0.00164 2.08437 R11 4.10394 0.00021 0.00000 -0.02440 -0.02436 4.07958 R12 2.81555 -0.00016 0.00000 0.00456 0.00458 2.82013 R13 4.86379 0.00015 0.00000 -0.02065 -0.02065 4.84315 R14 2.06674 -0.00052 0.00000 -0.00036 -0.00035 2.06640 R15 2.65327 0.00180 0.00000 0.01403 0.01358 2.66685 R16 2.81705 0.00036 0.00000 -0.00386 -0.00384 2.81322 R17 5.21884 0.00025 0.00000 0.00162 0.00149 5.22033 R18 5.38950 0.00017 0.00000 0.01380 0.01347 5.40297 R19 4.26438 -0.00024 0.00000 -0.00125 -0.00127 4.26311 R20 2.06569 0.00036 0.00000 -0.00129 -0.00129 2.06440 R21 2.81125 0.00025 0.00000 0.00543 0.00531 2.81656 R22 5.13710 -0.00010 0.00000 -0.01582 -0.01614 5.12096 R23 5.00000 -0.00021 0.00000 -0.04291 -0.04301 4.95699 R24 2.30584 -0.00031 0.00000 0.00148 0.00148 2.30732 R25 2.67149 -0.00262 0.00000 -0.01741 -0.01719 2.65430 R26 2.30679 -0.00008 0.00000 -0.00109 -0.00109 2.30570 R27 2.65650 0.00273 0.00000 0.01340 0.01354 2.67004 R28 2.13052 0.00009 0.00000 -0.00052 -0.00052 2.13000 R29 2.10812 0.00222 0.00000 0.00222 0.00238 2.11051 R30 2.87740 0.00093 0.00000 -0.00049 -0.00020 2.87720 R31 2.12758 -0.00008 0.00000 -0.00094 -0.00094 2.12664 R32 2.12604 -0.00047 0.00000 0.01068 0.01165 2.13768 A1 2.09933 -0.00019 0.00000 0.00007 0.00009 2.09942 A2 2.10616 -0.00018 0.00000 -0.00162 -0.00159 2.10457 A3 2.06421 0.00038 0.00000 0.00176 0.00170 2.06591 A4 2.10108 -0.00002 0.00000 -0.00024 -0.00024 2.10084 A5 2.05942 0.00006 0.00000 0.00000 -0.00003 2.05939 A6 2.11010 -0.00004 0.00000 0.00045 0.00046 2.11056 A7 2.10026 -0.00005 0.00000 -0.00109 -0.00117 2.09910 A8 1.69063 0.00018 0.00000 -0.00045 -0.00029 1.69035 A9 2.07482 -0.00011 0.00000 -0.00016 -0.00008 2.07474 A10 2.03257 0.00025 0.00000 0.00342 0.00344 2.03601 A11 2.09167 0.00030 0.00000 -0.00026 -0.00036 2.09131 A12 1.67748 -0.00001 0.00000 0.00478 0.00492 1.68240 A13 2.10703 -0.00021 0.00000 -0.00330 -0.00307 2.10396 A14 2.02511 -0.00004 0.00000 0.00133 0.00120 2.02631 A15 1.54981 0.00013 0.00000 0.00146 0.00141 1.55122 A16 1.88456 -0.00030 0.00000 0.00218 0.00201 1.88657 A17 1.72705 -0.00003 0.00000 -0.00074 -0.00043 1.72662 A18 0.84756 0.00043 0.00000 -0.00175 -0.00163 0.84593 A19 1.30071 0.00020 0.00000 0.01376 0.01380 1.31451 A20 2.32771 -0.00032 0.00000 0.00021 -0.00003 2.32768 A21 1.54125 -0.00011 0.00000 -0.01152 -0.01116 1.53009 A22 0.85696 0.00008 0.00000 -0.00060 -0.00053 0.85643 A23 0.94675 0.00034 0.00000 -0.00196 -0.00186 0.94489 A24 2.20605 -0.00016 0.00000 -0.01473 -0.01463 2.19142 A25 2.10990 -0.00012 0.00000 0.00218 0.00214 2.11204 A26 1.30767 0.00010 0.00000 -0.01326 -0.01327 1.29440 A27 0.91804 -0.00029 0.00000 -0.01593 -0.01576 0.90228 A28 1.86034 0.00035 0.00000 0.01102 0.01092 1.87125 A29 1.61574 -0.00038 0.00000 0.00875 0.00863 1.62437 A30 1.78245 -0.00027 0.00000 0.01412 0.01405 1.79651 A31 2.29105 0.00003 0.00000 0.00053 0.00067 2.29172 A32 2.48673 0.00019 0.00000 -0.01497 -0.01496 2.47176 A33 1.86976 0.00007 0.00000 -0.00482 -0.00477 1.86499 A34 1.53536 -0.00011 0.00000 0.00273 0.00263 1.53799 A35 1.76017 0.00034 0.00000 0.00870 0.00885 1.76903 A36 0.90591 -0.00008 0.00000 0.01207 0.01227 0.91818 A37 2.30707 0.00009 0.00000 -0.00268 -0.00268 2.30440 A38 1.26805 -0.00017 0.00000 -0.00605 -0.00611 1.26193 A39 1.59291 0.00059 0.00000 0.01935 0.01940 1.61231 A40 0.85918 -0.00002 0.00000 0.00484 0.00486 0.86405 A41 1.00533 -0.00006 0.00000 0.01573 0.01584 1.02117 A42 2.20138 0.00040 0.00000 0.00730 0.00734 2.20872 A43 1.87920 -0.00104 0.00000 -0.01852 -0.01821 1.86100 A44 1.56687 0.00021 0.00000 -0.01266 -0.01255 1.55433 A45 1.67990 0.00024 0.00000 -0.02489 -0.02480 1.65510 A46 2.09448 0.00057 0.00000 0.00919 0.00873 2.10321 A47 1.31603 -0.00004 0.00000 0.01300 0.01285 1.32888 A48 0.92968 0.00007 0.00000 0.01721 0.01732 0.94700 A49 2.33432 0.00026 0.00000 0.00902 0.00886 2.34318 A50 2.59742 0.00056 0.00000 0.03648 0.03604 2.63347 A51 2.35275 0.00006 0.00000 -0.00233 -0.00226 2.35049 A52 1.90218 0.00062 0.00000 0.00145 0.00129 1.90347 A53 2.02810 -0.00068 0.00000 0.00100 0.00107 2.02917 A54 2.35432 -0.00015 0.00000 -0.00116 -0.00099 2.35333 A55 1.89732 0.00005 0.00000 0.00719 0.00685 1.90417 A56 2.03147 0.00010 0.00000 -0.00600 -0.00583 2.02564 A57 1.88536 0.00003 0.00000 -0.00112 -0.00115 1.88421 A58 1.86220 -0.00011 0.00000 0.00076 0.00087 1.86307 A59 1.93269 -0.00002 0.00000 0.00252 0.00244 1.93513 A60 1.97796 0.00027 0.00000 -0.00291 -0.00304 1.97492 A61 2.74960 0.00006 0.00000 0.00664 0.00672 2.75632 A62 1.49771 0.00023 0.00000 -0.01493 -0.01504 1.48268 A63 1.86707 0.00025 0.00000 0.00017 0.00003 1.86710 A64 1.88917 -0.00015 0.00000 0.00360 0.00368 1.89285 A65 1.92960 -0.00024 0.00000 -0.00373 -0.00358 1.92602 A66 1.97945 -0.00020 0.00000 0.00273 0.00252 1.98197 A67 1.88718 -0.00014 0.00000 0.00212 0.00239 1.88956 A68 1.91810 0.00008 0.00000 0.00267 0.00239 1.92050 A69 1.59959 -0.00007 0.00000 0.01721 0.01712 1.61671 A70 2.74334 0.00000 0.00000 -0.01372 -0.01400 2.72933 A71 1.90409 -0.00001 0.00000 0.00247 0.00267 1.90676 A72 1.92219 0.00015 0.00000 -0.01222 -0.01174 1.91045 A73 1.84778 0.00013 0.00000 0.00253 0.00200 1.84978 D1 -0.01654 0.00000 0.00000 -0.00720 -0.00718 -0.02372 D2 -2.98987 -0.00003 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0.82856 0.00013 0.00000 0.00443 0.00455 0.83310 D76 -2.33355 0.00014 0.00000 0.01251 0.01257 -2.32098 D77 -0.40729 -0.00005 0.00000 -0.00401 -0.00416 -0.41145 D78 2.71379 -0.00005 0.00000 0.00408 0.00387 2.71765 D79 -3.09715 -0.00017 0.00000 0.00296 0.00289 -3.09427 D80 0.02392 -0.00016 0.00000 0.01105 0.01091 0.03483 D81 1.28551 0.00001 0.00000 -0.02153 -0.02162 1.26389 D82 -1.87660 0.00002 0.00000 -0.01345 -0.01360 -1.89020 D83 0.77041 -0.00064 0.00000 -0.02930 -0.02893 0.74148 D84 -2.39170 -0.00063 0.00000 -0.02122 -0.02090 -2.41261 D85 0.43363 -0.00044 0.00000 0.02743 0.02734 0.46097 D86 2.70473 -0.00009 0.00000 0.00575 0.00557 2.71030 D87 1.87181 -0.00027 0.00000 0.05697 0.05700 1.92881 D88 -2.14028 0.00007 0.00000 0.03529 0.03523 -2.10505 D89 -2.19328 -0.00034 0.00000 0.04085 0.04093 -2.15234 D90 0.07782 0.00001 0.00000 0.01918 0.01917 0.09699 D91 -0.18937 -0.00021 0.00000 0.06524 0.06527 -0.12409 D92 2.08173 0.00014 0.00000 0.04356 0.04351 2.12524 D93 -1.20369 0.00013 0.00000 0.01980 0.02007 -1.18362 D94 1.95203 0.00000 0.00000 0.01728 0.01734 1.96937 D95 -0.79661 0.00028 0.00000 0.02734 0.02745 -0.76916 D96 2.35912 0.00015 0.00000 0.02482 0.02472 2.38383 D97 3.12343 0.00027 0.00000 0.02767 0.02778 -3.13198 D98 -0.00403 0.00014 0.00000 0.02515 0.02505 0.02102 D99 0.43619 0.00034 0.00000 0.03031 0.03058 0.46677 D100 -2.69127 0.00021 0.00000 0.02779 0.02785 -2.66342 D101 -1.28507 -0.00039 0.00000 -0.00631 -0.00588 -1.29094 D102 1.87066 -0.00052 0.00000 -0.00884 -0.00861 1.86205 D103 -0.74510 -0.00065 0.00000 -0.01522 -0.01679 -0.76189 D104 2.41063 -0.00078 0.00000 -0.01774 -0.01953 2.39110 D105 -2.58961 0.00019 0.00000 0.00953 0.00971 -2.57990 D106 0.13031 -0.00028 0.00000 0.05164 0.05153 0.18184 D107 0.07881 0.00002 0.00000 0.01961 0.01966 0.09847 D108 2.79872 -0.00045 0.00000 0.06173 0.06149 2.86021 D109 2.30605 0.00037 0.00000 0.02883 0.02882 2.33487 D110 -1.25722 -0.00009 0.00000 0.07094 0.07065 -1.18657 D111 -1.92151 0.00119 0.00000 0.05587 0.05559 -1.86592 D112 0.79841 0.00072 0.00000 0.09799 0.09741 0.89582 D113 -0.02654 0.00025 0.00000 0.00489 0.00511 -0.02142 D114 3.09883 0.00027 0.00000 0.01123 0.01143 3.11026 D115 0.01909 -0.00024 0.00000 -0.01800 -0.01832 0.00077 D116 -3.11132 -0.00034 0.00000 -0.02002 -0.02049 -3.13182 D117 -0.14140 0.00006 0.00000 -0.01694 -0.01701 -0.15840 D118 0.72694 0.00020 0.00000 -0.01289 -0.01287 0.71407 D119 -2.24588 0.00038 0.00000 -0.02318 -0.02363 -2.26951 D120 2.01632 0.00014 0.00000 -0.02079 -0.02098 1.99534 D121 -0.90848 -0.00018 0.00000 -0.01427 -0.01442 -0.92290 D122 -0.04014 -0.00003 0.00000 -0.01022 -0.01029 -0.05043 D123 -3.01296 0.00014 0.00000 -0.02051 -0.02104 -3.03401 D124 1.24923 -0.00009 0.00000 -0.01812 -0.01840 1.23084 D125 1.92047 -0.00002 0.00000 -0.01537 -0.01532 1.90515 D126 2.78881 0.00013 0.00000 -0.01131 -0.01118 2.77762 D127 -0.18401 0.00030 0.00000 -0.02161 -0.02194 -0.20595 D128 -2.20500 0.00007 0.00000 -0.01921 -0.01929 -2.22429 D129 -2.32301 0.00006 0.00000 -0.01514 -0.01513 -2.33813 D130 -1.45467 0.00020 0.00000 -0.01108 -0.01100 -1.46566 D131 1.85570 0.00038 0.00000 -0.02138 -0.02175 1.83395 D132 -0.16529 0.00014 0.00000 -0.01899 -0.01910 -0.18439 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.093734 0.001800 NO RMS Displacement 0.017517 0.001200 NO Predicted change in Energy=-4.035038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040691 0.757371 -0.344445 2 1 0 1.497692 1.329371 -1.166454 3 6 0 1.078243 -0.639599 -0.351810 4 1 0 1.544894 -1.179192 -1.189676 5 6 0 0.338719 -1.318979 0.614536 6 1 0 0.190477 -2.407843 0.536453 7 6 0 0.240119 1.392876 0.601663 8 1 0 0.050688 2.476497 0.521051 9 6 0 -1.620482 -0.722511 -0.092782 10 1 0 -2.067483 -1.325878 0.702113 11 6 0 -1.648944 0.686416 -0.168319 12 1 0 -2.145902 1.365376 0.528428 13 6 0 -1.529234 -1.236720 -1.486863 14 6 0 -1.527882 1.038674 -1.611483 15 8 0 -1.488921 2.082605 -2.241879 16 8 0 -1.515777 -2.347854 -1.992823 17 8 0 -1.457788 -0.149347 -2.373092 18 6 0 0.211939 -0.722820 1.974472 19 1 0 1.166044 -0.962813 2.524512 20 1 0 -0.621517 -1.201938 2.542902 21 6 0 0.036380 0.789394 1.951259 22 1 0 0.771367 1.259182 2.662275 23 1 0 -0.990569 1.055648 2.343853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100787 0.000000 3 C 1.397493 2.171732 0.000000 4 H 2.172306 2.509114 1.100429 0.000000 5 C 2.392413 3.395424 1.393657 2.174760 0.000000 6 H 3.393733 4.309927 2.168831 2.514667 1.101679 7 C 1.392804 2.170659 2.396356 3.395125 2.713678 8 H 2.164390 2.501478 3.395262 4.303870 3.807537 9 C 3.055360 3.884070 2.712395 3.381026 2.166689 10 H 3.885351 4.822070 3.387821 4.080398 2.407805 11 C 2.696329 3.363180 3.038015 3.837221 2.930065 12 H 3.359457 4.018668 3.897416 4.800904 3.658759 13 C 3.447612 3.981176 2.905828 3.088995 2.812809 14 C 2.877861 3.071914 3.345932 3.812978 3.741376 15 O 3.428620 3.262477 4.192026 4.577169 4.803139 16 O 4.346849 4.825543 3.512833 3.373207 3.360961 17 O 3.343642 3.518159 3.279844 3.387794 3.677145 18 C 2.873181 3.966114 2.483747 3.463651 1.490270 19 H 3.347485 4.357444 2.895757 3.739725 2.111712 20 H 3.865048 4.965671 3.403641 4.315784 2.157393 21 C 2.505977 3.485274 2.903726 4.002052 2.514652 22 H 3.060182 3.897645 3.575507 4.624018 3.320743 23 H 3.382592 4.311452 3.797426 4.889674 3.224345 6 7 8 9 10 6 H 0.000000 7 C 3.801603 0.000000 8 H 4.886364 1.103003 0.000000 9 C 2.552617 2.901543 3.661045 0.000000 10 H 2.509278 3.567456 4.356315 1.093489 0.000000 11 C 3.668053 2.158823 2.562882 1.411238 2.232075 12 H 4.438008 2.387302 2.461635 2.240812 2.697992 13 C 2.902196 3.795698 4.507310 1.488690 2.255942 14 C 4.409634 2.854698 3.017767 2.327402 3.351865 15 O 5.541085 3.398681 3.187369 3.536185 4.540878 16 O 3.051579 4.879302 5.661071 2.502570 2.934534 17 O 4.035224 3.756395 4.188868 2.356862 3.348557 18 C 2.215324 2.522215 3.517679 2.762481 2.679243 19 H 2.644281 3.178672 4.133610 3.830496 3.729431 20 H 2.477777 3.353190 4.250955 2.859127 2.344074 21 C 3.499678 1.492350 2.211790 3.034658 3.234344 22 H 4.278274 2.132187 2.566335 4.151914 4.310899 23 H 4.081340 2.159523 2.534883 3.081531 3.086539 11 12 13 14 15 11 C 0.000000 12 H 1.092433 0.000000 13 C 2.334811 3.348519 0.000000 14 C 1.490458 2.251200 2.278804 0.000000 15 O 2.504915 2.936093 3.404349 1.220126 0.000000 16 O 3.543070 4.532310 1.220981 3.407952 4.437535 17 O 2.365600 3.344653 1.404594 1.412924 2.236022 18 C 3.168657 3.465692 3.908531 4.357627 5.342373 19 H 4.230302 4.513735 4.840525 5.326316 6.248351 20 H 3.460088 3.601798 4.130880 4.806324 5.868112 21 C 2.709895 2.668062 4.286836 3.898998 4.645572 22 H 3.768054 3.615942 5.360750 4.858002 5.462385 23 H 2.623128 2.174050 4.496609 3.991701 4.725667 16 17 18 19 20 16 O 0.000000 17 O 2.231905 0.000000 18 C 4.622247 4.692352 0.000000 19 H 5.432938 5.615402 1.127146 0.000000 20 H 4.762943 5.096498 1.116833 1.803578 0.000000 21 C 5.273262 4.670522 1.522548 2.162173 2.179053 22 H 6.317569 5.684013 2.171259 2.260976 2.830457 23 H 5.537728 4.890795 2.178398 2.959359 2.296196 21 22 23 21 C 0.000000 22 H 1.125367 0.000000 23 H 1.131214 1.802009 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 0.874008 -0.777578 1.396661 2 1 0 0.406749 -1.389933 2.183059 3 6 0 0.819921 0.617241 1.464060 4 1 0 0.291051 1.114175 2.291282 5 6 0 1.270376 1.343324 0.363072 6 1 0 1.078668 2.426106 0.295775 7 6 0 1.339159 -1.365864 0.223010 8 1 0 1.227751 -2.452888 0.072734 9 6 0 -0.272581 0.703782 -1.017077 10 1 0 0.174423 1.346086 -1.780851 11 6 0 -0.285799 -0.707262 -1.036462 12 1 0 0.111822 -1.350825 -1.824582 13 6 0 -1.468168 1.145060 -0.247633 14 6 0 -1.468761 -1.133717 -0.236336 15 8 0 -1.950254 -2.208896 0.081251 16 8 0 -1.955312 2.228395 0.034982 17 8 0 -2.154895 0.013299 0.221844 18 6 0 2.422748 0.818301 -0.422609 19 1 0 3.355819 1.090040 0.148351 20 1 0 2.489890 1.323344 -1.416460 21 6 0 2.388390 -0.693695 -0.598215 22 1 0 3.388629 -1.123183 -0.312711 23 1 0 2.243134 -0.942860 -1.692045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595396 0.8565181 0.6501859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5660973491 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=895364. SCF Done: E(RAM1) = -0.508971951281E-01 A.U. after 14 cycles Convg = 0.8863D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349669 -0.000269139 -0.000265531 2 1 0.000004550 -0.000017940 -0.000000457 3 6 -0.000263239 0.000302035 -0.000190875 4 1 -0.000013533 -0.000020799 0.000014749 5 6 -0.000308627 -0.000459785 -0.000605593 6 1 0.000282876 -0.000280856 0.000041532 7 6 -0.000485653 -0.000089743 0.001736005 8 1 0.000018033 -0.000408118 0.000156201 9 6 -0.001004419 0.002049364 0.002213440 10 1 0.000399189 -0.000130107 -0.000570972 11 6 0.001876508 -0.003648812 -0.002465026 12 1 -0.000530676 -0.000078145 -0.000090485 13 6 0.000312386 -0.001424813 0.002120941 14 6 -0.000889017 -0.001224440 -0.000800183 15 8 -0.000045458 0.000042820 -0.000138923 16 8 0.000248973 -0.000341697 0.000255958 17 8 -0.000033438 0.004626054 0.000009257 18 6 0.002972954 0.002162084 -0.001986860 19 1 -0.000548389 -0.000978346 0.000817122 20 1 -0.002301670 -0.000899686 0.000656639 21 6 -0.004955906 0.001648955 0.001685820 22 1 0.000457686 -0.000157507 -0.000815664 23 1 0.004457200 -0.000401379 -0.001777095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955906 RMS 0.001474031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003483742 RMS 0.000446851 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 28 29 30 Eigenvalues --- -0.06072 -0.00466 0.00177 0.00238 0.00467 Eigenvalues --- 0.00566 0.00680 0.00788 0.00841 0.00912 Eigenvalues --- 0.01073 0.01324 0.01408 0.01521 0.01717 Eigenvalues --- 0.01859 0.01956 0.02026 0.02063 0.02143 Eigenvalues --- 0.02287 0.02490 0.02647 0.03007 0.03135 Eigenvalues --- 0.03431 0.03881 0.04341 0.04606 0.04870 Eigenvalues --- 0.05370 0.06093 0.07695 0.09154 0.09429 Eigenvalues --- 0.10646 0.11258 0.11447 0.11594 0.13750 Eigenvalues --- 0.16565 0.18837 0.19707 0.21619 0.24404 Eigenvalues --- 0.25223 0.26473 0.27463 0.28601 0.29153 Eigenvalues --- 0.31673 0.34605 0.35387 0.35821 0.37534 Eigenvalues --- 0.41245 0.41330 0.41958 0.51755 0.54759 Eigenvalues --- 0.60038 0.93180 0.942481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43627 0.40571 0.28405 0.18348 0.16774 R17 R22 D35 D24 D7 1 0.14351 0.13553 -0.13472 0.12556 -0.12309 RFO step: Lambda0=2.665954743D-07 Lambda=-4.69120694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01186809 RMS(Int)= 0.00021631 Iteration 2 RMS(Cart)= 0.00016586 RMS(Int)= 0.00009156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R2 2.64088 -0.00028 0.00000 -0.00043 -0.00032 2.64056 R3 2.63202 0.00040 0.00000 -0.00034 -0.00027 2.63175 R4 2.07951 -0.00001 0.00000 -0.00006 -0.00006 2.07945 R5 2.63363 -0.00004 0.00000 0.00009 0.00012 2.63375 R6 2.08187 -0.00009 0.00000 0.00076 0.00080 2.08267 R7 4.09445 -0.00006 0.00000 -0.01357 -0.01353 4.08092 R8 2.81620 0.00015 0.00000 0.00231 0.00223 2.81843 R9 4.82375 0.00029 0.00000 -0.00504 -0.00505 4.81869 R10 2.08437 -0.00024 0.00000 -0.00190 -0.00190 2.08247 R11 4.07958 0.00000 0.00000 0.01586 0.01593 4.09551 R12 2.82013 -0.00070 0.00000 -0.00636 -0.00641 2.81373 R13 4.84315 -0.00005 0.00000 0.02417 0.02424 4.86739 R14 2.06640 -0.00011 0.00000 -0.00021 -0.00018 2.06622 R15 2.66685 -0.00156 0.00000 -0.01334 -0.01328 2.65357 R16 2.81322 -0.00060 0.00000 0.00217 0.00217 2.81539 R17 5.22033 -0.00035 0.00000 -0.01505 -0.01514 5.20520 R18 5.40297 -0.00014 0.00000 0.01045 0.01042 5.41339 R19 4.26311 -0.00048 0.00000 -0.00124 -0.00128 4.26183 R20 2.06440 0.00014 0.00000 0.00270 0.00270 2.06710 R21 2.81656 -0.00011 0.00000 -0.00264 -0.00259 2.81396 R22 5.12096 -0.00018 0.00000 -0.00652 -0.00667 5.11429 R23 4.95699 -0.00042 0.00000 -0.05398 -0.05387 4.90313 R24 2.30732 0.00021 0.00000 -0.00115 -0.00115 2.30617 R25 2.65430 0.00238 0.00000 0.01545 0.01540 2.66970 R26 2.30570 0.00011 0.00000 0.00097 0.00097 2.30668 R27 2.67004 -0.00292 0.00000 -0.01184 -0.01185 2.65819 R28 2.13000 0.00014 0.00000 -0.00052 -0.00052 2.12947 R29 2.11051 0.00176 0.00000 0.01017 0.01025 2.12076 R30 2.87720 -0.00001 0.00000 0.00274 0.00261 2.87981 R31 2.12664 -0.00028 0.00000 -0.00017 -0.00017 2.12647 R32 2.13768 -0.00348 0.00000 -0.01850 -0.01853 2.11916 A1 2.09942 0.00001 0.00000 -0.00018 -0.00014 2.09927 A2 2.10457 0.00006 0.00000 -0.00002 0.00001 2.10458 A3 2.06591 -0.00008 0.00000 0.00015 0.00008 2.06599 A4 2.10084 0.00007 0.00000 0.00073 0.00078 2.10162 A5 2.05939 -0.00007 0.00000 -0.00063 -0.00074 2.05865 A6 2.11056 0.00000 0.00000 0.00013 0.00019 2.11075 A7 2.09910 0.00014 0.00000 -0.00081 -0.00073 2.09837 A8 1.69035 -0.00005 0.00000 0.00208 0.00212 1.69247 A9 2.07474 -0.00005 0.00000 -0.00315 -0.00315 2.07158 A10 2.03601 -0.00009 0.00000 0.00245 0.00236 2.03837 A11 2.09131 -0.00029 0.00000 -0.00061 -0.00049 2.09083 A12 1.68240 -0.00019 0.00000 -0.00898 -0.00890 1.67350 A13 2.10396 0.00029 0.00000 0.00997 0.00988 2.11385 A14 2.02631 0.00002 0.00000 -0.00556 -0.00564 2.02068 A15 1.55122 -0.00010 0.00000 -0.00444 -0.00448 1.54675 A16 1.88657 0.00026 0.00000 0.00796 0.00783 1.89440 A17 1.72662 -0.00027 0.00000 -0.00735 -0.00733 1.71929 A18 0.84593 0.00033 0.00000 0.00155 0.00155 0.84748 A19 1.31451 -0.00016 0.00000 -0.00077 -0.00080 1.31371 A20 2.32768 0.00019 0.00000 0.00756 0.00730 2.33498 A21 1.53009 -0.00008 0.00000 -0.01218 -0.01214 1.51795 A22 0.85643 0.00001 0.00000 0.00326 0.00325 0.85968 A23 0.94489 0.00011 0.00000 0.00093 0.00091 0.94580 A24 2.19142 0.00024 0.00000 0.01147 0.01149 2.20291 A25 2.11204 0.00013 0.00000 -0.00261 -0.00266 2.10938 A26 1.29440 -0.00004 0.00000 -0.00826 -0.00834 1.28606 A27 0.90228 -0.00038 0.00000 -0.01089 -0.01093 0.89135 A28 1.87125 -0.00031 0.00000 -0.00709 -0.00704 1.86421 A29 1.62437 0.00022 0.00000 0.01465 0.01462 1.63899 A30 1.79651 0.00038 0.00000 0.02186 0.02182 1.81832 A31 2.29172 -0.00019 0.00000 -0.00448 -0.00449 2.28722 A32 2.47176 0.00001 0.00000 -0.01224 -0.01230 2.45947 A33 1.86499 0.00002 0.00000 -0.00642 -0.00664 1.85835 A34 1.53799 0.00001 0.00000 0.00179 0.00183 1.53982 A35 1.76903 0.00009 0.00000 0.01802 0.01812 1.78714 A36 0.91818 -0.00078 0.00000 -0.00256 -0.00267 0.91550 A37 2.30440 -0.00004 0.00000 -0.01013 -0.01048 2.29391 A38 1.26193 0.00017 0.00000 -0.00163 -0.00155 1.26039 A39 1.61231 -0.00019 0.00000 0.01860 0.01878 1.63109 A40 0.86405 -0.00015 0.00000 -0.00441 -0.00444 0.85960 A41 1.02117 -0.00057 0.00000 -0.00595 -0.00605 1.01512 A42 2.20872 -0.00036 0.00000 -0.00622 -0.00622 2.20251 A43 1.86100 0.00064 0.00000 0.01374 0.01367 1.87466 A44 1.55433 0.00007 0.00000 -0.01295 -0.01312 1.54121 A45 1.65510 -0.00001 0.00000 -0.01534 -0.01547 1.63963 A46 2.10321 -0.00037 0.00000 -0.01452 -0.01452 2.08870 A47 1.32888 -0.00011 0.00000 0.00640 0.00643 1.33532 A48 0.94700 0.00037 0.00000 0.00869 0.00881 0.95581 A49 2.34318 0.00001 0.00000 0.01801 0.01809 2.36128 A50 2.63347 -0.00076 0.00000 0.01258 0.01255 2.64602 A51 2.35049 -0.00024 0.00000 0.00268 0.00270 2.35319 A52 1.90347 -0.00034 0.00000 -0.00200 -0.00204 1.90143 A53 2.02917 0.00058 0.00000 -0.00066 -0.00064 2.02853 A54 2.35333 -0.00004 0.00000 0.00025 0.00021 2.35354 A55 1.90417 0.00030 0.00000 -0.00536 -0.00529 1.89889 A56 2.02564 -0.00026 0.00000 0.00510 0.00507 2.03071 A57 1.88421 -0.00028 0.00000 0.00087 0.00085 1.88505 A58 1.86307 0.00009 0.00000 0.00677 0.00680 1.86987 A59 1.93513 -0.00016 0.00000 0.00123 0.00125 1.93638 A60 1.97492 0.00012 0.00000 0.00067 0.00050 1.97543 A61 2.75632 0.00018 0.00000 0.00735 0.00715 2.76347 A62 1.48268 -0.00015 0.00000 -0.01179 -0.01188 1.47080 A63 1.86710 0.00001 0.00000 -0.00249 -0.00267 1.86443 A64 1.89285 0.00013 0.00000 -0.00138 -0.00113 1.89173 A65 1.92602 -0.00018 0.00000 -0.00466 -0.00464 1.92137 A66 1.98197 -0.00022 0.00000 -0.00454 -0.00473 1.97724 A67 1.88956 -0.00005 0.00000 0.00582 0.00608 1.89565 A68 1.92050 -0.00005 0.00000 -0.01377 -0.01371 1.90679 A69 1.61671 -0.00016 0.00000 0.00743 0.00737 1.62407 A70 2.72933 -0.00004 0.00000 -0.00169 -0.00211 2.72722 A71 1.90676 0.00018 0.00000 0.00231 0.00226 1.90902 A72 1.91045 0.00037 0.00000 0.01809 0.01805 1.92850 A73 1.84978 -0.00024 0.00000 -0.00830 -0.00834 1.84144 D1 -0.02372 0.00005 0.00000 -0.00314 -0.00315 -0.02688 D2 -2.99837 0.00003 0.00000 -0.00467 -0.00469 -3.00306 D3 2.94447 -0.00002 0.00000 -0.00350 -0.00353 2.94095 D4 -0.03017 -0.00004 0.00000 -0.00504 -0.00506 -0.03524 D5 0.01364 0.00009 0.00000 -0.00094 -0.00095 0.01268 D6 1.81918 -0.00005 0.00000 0.00076 0.00084 1.82002 D7 -2.74384 0.00003 0.00000 -0.01110 -0.01121 -2.75505 D8 -2.95403 0.00016 0.00000 -0.00055 -0.00056 -2.95459 D9 -1.14849 0.00002 0.00000 0.00115 0.00124 -1.14725 D10 0.57168 0.00010 0.00000 -0.01072 -0.01082 0.56086 D11 2.94657 0.00014 0.00000 0.00698 0.00696 2.95353 D12 1.15546 -0.00013 0.00000 0.00128 0.00125 1.15671 D13 -0.61031 0.00012 0.00000 0.00346 0.00346 -0.60685 D14 -0.02711 0.00011 0.00000 0.00538 0.00536 -0.02175 D15 -1.81822 -0.00016 0.00000 -0.00033 -0.00035 -1.81857 D16 2.69920 0.00009 0.00000 0.00186 0.00186 2.70106 D17 3.11348 -0.00008 0.00000 0.01016 0.01024 3.12372 D18 -0.94849 0.00020 0.00000 0.02252 0.02261 -0.92588 D19 0.99754 -0.00018 0.00000 0.01410 0.01417 1.01171 D20 -2.54444 -0.00020 0.00000 -0.00090 -0.00086 -2.54529 D21 -1.39563 -0.00017 0.00000 0.01669 0.01649 -1.37913 D22 2.85996 -0.00015 0.00000 0.01513 0.01510 2.87506 D23 0.68517 0.00012 0.00000 0.01984 0.01990 0.70507 D24 1.34547 -0.00014 0.00000 0.01259 0.01244 1.35791 D25 -0.68213 -0.00012 0.00000 0.01103 0.01104 -0.67109 D26 -2.85692 0.00016 0.00000 0.01574 0.01584 -2.84108 D27 1.06229 0.00035 0.00000 0.02392 0.02390 1.08618 D28 -2.99069 -0.00003 0.00000 0.01671 0.01669 -2.97400 D29 -0.88303 -0.00040 0.00000 0.00371 0.00377 -0.87925 D30 2.51195 0.00001 0.00000 0.00782 0.00775 2.51970 D31 -0.44586 0.00009 0.00000 0.03283 0.03282 -0.41304 D32 1.67487 0.00015 0.00000 0.03695 0.03693 1.71180 D33 -2.59410 -0.00019 0.00000 0.02290 0.02303 -2.57107 D34 3.06617 0.00011 0.00000 0.02214 0.02204 3.08821 D35 -1.09628 0.00016 0.00000 0.02626 0.02615 -1.07014 D36 0.91793 -0.00018 0.00000 0.01220 0.01224 0.93017 D37 -0.06753 -0.00038 0.00000 -0.02694 -0.02698 -0.09451 D38 -0.09102 -0.00038 0.00000 -0.03946 -0.03934 -0.13036 D39 -1.82130 -0.00024 0.00000 -0.02134 -0.02134 -1.84263 D40 1.81345 -0.00001 0.00000 -0.00366 -0.00367 1.80977 D41 -0.56618 -0.00024 0.00000 -0.02175 -0.02178 -0.58796 D42 -0.98077 0.00045 0.00000 -0.02019 -0.02012 -1.00089 D43 -0.10692 -0.00039 0.00000 -0.04021 -0.04033 -0.14725 D44 -0.13040 -0.00039 0.00000 -0.05274 -0.05269 -0.18310 D45 -1.86068 -0.00026 0.00000 -0.03461 -0.03468 -1.89537 D46 1.77406 -0.00002 0.00000 -0.01693 -0.01702 1.75704 D47 -0.60557 -0.00025 0.00000 -0.03502 -0.03513 -0.64070 D48 -1.02016 0.00044 0.00000 -0.03346 -0.03347 -1.05363 D49 1.71303 -0.00019 0.00000 -0.02085 -0.02088 1.69215 D50 1.68955 -0.00019 0.00000 -0.03338 -0.03325 1.65630 D51 -0.04073 -0.00006 0.00000 -0.01525 -0.01524 -0.05597 D52 -2.68917 0.00018 0.00000 0.00242 0.00242 -2.68675 D53 1.21439 -0.00005 0.00000 -0.01567 -0.01569 1.19870 D54 0.79980 0.00064 0.00000 -0.01411 -0.01403 0.78577 D55 -1.91395 -0.00005 0.00000 -0.01890 -0.01889 -1.93284 D56 -1.93743 -0.00005 0.00000 -0.03142 -0.03125 -1.96869 D57 2.61547 0.00008 0.00000 -0.01329 -0.01325 2.60222 D58 -0.03297 0.00032 0.00000 0.00438 0.00442 -0.02856 D59 -2.41260 0.00009 0.00000 -0.01371 -0.01369 -2.42629 D60 -2.82719 0.00078 0.00000 -0.01215 -0.01203 -2.83922 D61 0.44441 -0.00027 0.00000 -0.01943 -0.01945 0.42497 D62 0.42093 -0.00027 0.00000 -0.03195 -0.03181 0.38912 D63 -1.30935 -0.00013 0.00000 -0.01382 -0.01380 -1.32315 D64 2.32540 0.00010 0.00000 0.00385 0.00386 2.32925 D65 -0.05423 -0.00013 0.00000 -0.01424 -0.01425 -0.06848 D66 -0.46882 0.00056 0.00000 -0.01268 -0.01259 -0.48141 D67 0.80791 0.00007 0.00000 -0.01999 -0.02002 0.78788 D68 0.78443 0.00007 0.00000 -0.03252 -0.03239 0.75204 D69 -0.94586 0.00020 0.00000 -0.01439 -0.01438 -0.96024 D70 2.68889 0.00044 0.00000 0.00329 0.00328 2.69217 D71 0.30926 0.00021 0.00000 -0.01480 -0.01482 0.29444 D72 -0.10533 0.00090 0.00000 -0.01324 -0.01317 -0.11849 D73 1.23073 -0.00015 0.00000 -0.00943 -0.00943 1.22130 D74 -1.92336 -0.00028 0.00000 -0.00735 -0.00728 -1.93063 D75 0.83310 -0.00016 0.00000 -0.00731 -0.00731 0.82579 D76 -2.32098 -0.00030 0.00000 -0.00523 -0.00517 -2.32615 D77 -0.41145 0.00011 0.00000 0.00086 0.00085 -0.41059 D78 2.71765 -0.00002 0.00000 0.00294 0.00300 2.72065 D79 -3.09427 -0.00007 0.00000 -0.00580 -0.00586 -3.10012 D80 0.03483 -0.00020 0.00000 -0.00371 -0.00371 0.03113 D81 1.26389 0.00005 0.00000 -0.01714 -0.01718 1.24670 D82 -1.89020 -0.00009 0.00000 -0.01505 -0.01504 -1.90524 D83 0.74148 -0.00035 0.00000 -0.02080 -0.02066 0.72082 D84 -2.41261 -0.00048 0.00000 -0.01872 -0.01851 -2.43112 D85 0.46097 -0.00008 0.00000 0.03868 0.03878 0.49975 D86 2.71030 0.00022 0.00000 0.01148 0.01150 2.72180 D87 1.92881 -0.00026 0.00000 0.04397 0.04404 1.97285 D88 -2.10505 0.00004 0.00000 0.01677 0.01677 -2.08828 D89 -2.15234 -0.00007 0.00000 0.05259 0.05267 -2.09968 D90 0.09699 0.00023 0.00000 0.02539 0.02539 0.12238 D91 -0.12409 -0.00038 0.00000 0.05505 0.05513 -0.06896 D92 2.12524 -0.00008 0.00000 0.02785 0.02785 2.15309 D93 -1.18362 0.00002 0.00000 0.00048 0.00051 -1.18311 D94 1.96937 -0.00009 0.00000 0.00088 0.00098 1.97035 D95 -0.76916 -0.00014 0.00000 -0.00183 -0.00169 -0.77085 D96 2.38383 -0.00025 0.00000 -0.00143 -0.00122 2.38261 D97 -3.13198 -0.00025 0.00000 -0.00431 -0.00442 -3.13640 D98 0.02102 -0.00035 0.00000 -0.00391 -0.00395 0.01706 D99 0.46677 -0.00001 0.00000 0.00993 0.00977 0.47654 D100 -2.66342 -0.00011 0.00000 0.01033 0.01024 -2.65318 D101 -1.29094 0.00057 0.00000 0.00158 0.00155 -1.28939 D102 1.86205 0.00046 0.00000 0.00198 0.00202 1.86407 D103 -0.76189 -0.00016 0.00000 0.01687 0.01706 -0.74483 D104 2.39110 -0.00027 0.00000 0.01727 0.01752 2.40863 D105 -2.57990 0.00017 0.00000 0.01474 0.01471 -2.56520 D106 0.18184 0.00008 0.00000 0.06620 0.06616 0.24800 D107 0.09847 0.00022 0.00000 0.02549 0.02541 0.12388 D108 2.86021 0.00014 0.00000 0.07696 0.07687 2.93708 D109 2.33487 -0.00015 0.00000 0.02181 0.02175 2.35662 D110 -1.18657 -0.00024 0.00000 0.07327 0.07320 -1.11336 D111 -1.86592 -0.00078 0.00000 0.01220 0.01228 -1.85364 D112 0.89582 -0.00086 0.00000 0.06367 0.06374 0.95956 D113 -0.02142 -0.00003 0.00000 0.00099 0.00099 -0.02044 D114 3.11026 -0.00015 0.00000 0.00267 0.00271 3.11297 D115 0.00077 0.00024 0.00000 0.00187 0.00188 0.00265 D116 -3.13182 0.00016 0.00000 0.00221 0.00227 -3.12955 D117 -0.15840 -0.00018 0.00000 -0.03571 -0.03567 -0.19407 D118 0.71407 -0.00016 0.00000 -0.02198 -0.02197 0.69210 D119 -2.26951 -0.00010 0.00000 -0.04178 -0.04190 -2.31141 D120 1.99534 -0.00012 0.00000 -0.04320 -0.04332 1.95202 D121 -0.92290 -0.00011 0.00000 -0.02669 -0.02659 -0.94949 D122 -0.05043 -0.00009 0.00000 -0.01296 -0.01289 -0.06332 D123 -3.03401 -0.00003 0.00000 -0.03276 -0.03282 -3.06683 D124 1.23084 -0.00006 0.00000 -0.03418 -0.03424 1.19660 D125 1.90515 0.00010 0.00000 -0.02778 -0.02763 1.87753 D126 2.77762 0.00012 0.00000 -0.01405 -0.01393 2.76369 D127 -0.20595 0.00018 0.00000 -0.03385 -0.03386 -0.23981 D128 -2.22429 0.00015 0.00000 -0.03527 -0.03528 -2.25957 D129 -2.33813 0.00009 0.00000 -0.03421 -0.03408 -2.37221 D130 -1.46566 0.00011 0.00000 -0.02047 -0.02038 -1.48604 D131 1.83395 0.00017 0.00000 -0.04027 -0.04031 1.79364 D132 -0.18439 0.00014 0.00000 -0.04170 -0.04173 -0.22612 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.074585 0.001800 NO RMS Displacement 0.011901 0.001200 NO Predicted change in Energy=-4.302355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048112 0.757990 -0.338991 2 1 0 1.508484 1.333899 -1.156349 3 6 0 1.076739 -0.638905 -0.358263 4 1 0 1.536786 -1.175075 -1.201914 5 6 0 0.337456 -1.320845 0.606559 6 1 0 0.187308 -2.409507 0.523528 7 6 0 0.251721 1.390537 0.612407 8 1 0 0.070168 2.475121 0.540906 9 6 0 -1.616762 -0.712201 -0.082023 10 1 0 -2.056844 -1.311666 0.719529 11 6 0 -1.639815 0.688474 -0.178909 12 1 0 -2.143169 1.375268 0.507734 13 6 0 -1.534258 -1.239054 -1.473152 14 6 0 -1.531503 1.037074 -1.622558 15 8 0 -1.499039 2.079832 -2.256249 16 8 0 -1.522083 -2.352728 -1.972037 17 8 0 -1.467898 -0.151414 -2.372311 18 6 0 0.220436 -0.728177 1.970185 19 1 0 1.180247 -0.956200 2.514797 20 1 0 -0.606374 -1.217098 2.550537 21 6 0 0.024954 0.783061 1.952762 22 1 0 0.731898 1.259491 2.687264 23 1 0 -1.003810 1.050038 2.310436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100766 0.000000 3 C 1.397322 2.171473 0.000000 4 H 2.172598 2.509547 1.100395 0.000000 5 C 2.391788 3.395116 1.393723 2.174906 0.000000 6 H 3.393813 4.310520 2.168796 2.514372 1.102100 7 C 1.392664 2.170520 2.396141 3.394926 2.712744 8 H 2.163130 2.500363 3.393943 4.302595 3.805931 9 C 3.054349 3.886883 2.708622 3.378354 2.159528 10 H 3.878749 4.819698 3.381359 4.077350 2.396982 11 C 2.693586 3.359128 3.028823 3.822322 2.926418 12 H 3.358905 4.013159 3.895466 4.792621 3.665009 13 C 3.455885 3.997340 2.901803 3.083663 2.799143 14 C 2.894796 3.089818 3.348175 3.805909 3.744563 15 O 3.451249 3.288068 4.198633 4.574088 4.809677 16 O 4.353080 4.841580 3.506470 3.366992 3.342428 17 O 3.360314 3.541690 3.281648 3.383170 3.674307 18 C 2.868107 3.960611 2.482519 3.463338 1.491451 19 H 3.331668 4.339308 2.892380 3.740183 2.117696 20 H 3.871390 4.972042 3.410028 4.321549 2.163476 21 C 2.509902 3.488674 2.910168 4.008979 2.517209 22 H 3.083782 3.921987 3.605282 4.658397 3.338121 23 H 3.363798 4.290780 3.781953 4.872614 3.212986 6 7 8 9 10 6 H 0.000000 7 C 3.801630 0.000000 8 H 4.886064 1.101996 0.000000 9 C 2.549943 2.897408 3.659617 0.000000 10 H 2.505971 3.555679 4.346935 1.093396 0.000000 11 C 3.664599 2.167252 2.575710 1.404211 2.231964 12 H 4.444761 2.397224 2.471767 2.232139 2.696651 13 C 2.884525 3.801846 4.519481 1.489840 2.255265 14 C 4.408959 2.880954 3.051869 2.332484 3.358263 15 O 5.543023 3.430668 3.231524 3.540702 4.546280 16 O 3.025407 4.882394 5.670826 2.504485 2.935014 17 O 4.027974 3.774022 4.213213 2.362639 3.354477 18 C 2.218284 2.516643 3.510917 2.754471 2.662819 19 H 2.657665 3.160446 4.111263 3.824431 3.718616 20 H 2.482042 3.360421 4.257793 2.864642 2.337819 21 C 3.501651 1.488959 2.204189 3.011874 3.200410 22 H 4.294168 2.133723 2.553918 4.131916 4.273162 23 H 4.071886 2.139065 2.513071 3.033984 3.036035 11 12 13 14 15 11 C 0.000000 12 H 1.093860 0.000000 13 C 2.324128 3.336070 0.000000 14 C 1.489085 2.242020 2.281028 0.000000 15 O 2.504204 2.924195 3.410203 1.220641 0.000000 16 O 3.532432 4.520284 1.220370 3.407782 4.441722 17 O 2.354990 3.328874 1.412745 1.406655 2.234480 18 C 3.175853 3.485667 3.898271 4.369577 5.357636 19 H 4.232464 4.528702 4.832420 5.333332 6.257711 20 H 3.485553 3.640762 4.129349 4.832377 5.896761 21 C 2.706367 2.671997 4.272818 3.907684 4.660466 22 H 3.763779 3.609677 5.356049 4.873092 5.485287 23 H 2.594623 2.157232 4.453859 3.968258 4.707477 16 17 18 19 20 16 O 0.000000 17 O 2.238065 0.000000 18 C 4.606154 4.694720 0.000000 19 H 5.420752 5.616420 1.126869 0.000000 20 H 4.752037 5.110023 1.122259 1.805924 0.000000 21 C 5.256476 4.669914 1.523928 2.162317 2.180950 22 H 6.311707 5.694651 2.174079 2.267167 2.818361 23 H 5.494269 4.856643 2.185543 2.972686 2.314197 21 22 23 21 C 0.000000 22 H 1.125278 0.000000 23 H 1.121411 1.788450 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 0.881766 -0.787817 1.397124 2 1 0 0.419043 -1.403454 2.183614 3 6 0 0.820908 0.606449 1.466610 4 1 0 0.288885 1.100301 2.293610 5 6 0 1.271173 1.335589 0.367483 6 1 0 1.080100 2.419170 0.304483 7 6 0 1.347044 -1.372173 0.221728 8 1 0 1.241005 -2.458664 0.071097 9 6 0 -0.259717 0.697290 -1.015452 10 1 0 0.198188 1.335656 -1.775931 11 6 0 -0.297155 -0.706399 -1.023397 12 1 0 0.083171 -1.358254 -1.815210 13 6 0 -1.453012 1.155843 -0.250340 14 6 0 -1.487169 -1.124856 -0.232108 15 8 0 -1.979913 -2.197203 0.079721 16 8 0 -1.927921 2.243959 0.032095 17 8 0 -2.158541 0.025724 0.219670 18 6 0 2.426356 0.810017 -0.415940 19 1 0 3.361001 1.062712 0.160618 20 1 0 2.506912 1.327835 -1.408331 21 6 0 2.378345 -0.699976 -0.615869 22 1 0 3.383934 -1.141286 -0.370338 23 1 0 2.197526 -0.947660 -1.694535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592505 0.8558029 0.6495759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5442030806 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=895364. SCF Done: E(RAM1) = -0.507536399026E-01 A.U. after 14 cycles Convg = 0.6724D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245423 0.000839108 0.000457873 2 1 -0.000016255 0.000023278 0.000022798 3 6 -0.000196269 -0.000777126 0.000286163 4 1 -0.000015575 0.000009313 -0.000004849 5 6 0.001333782 -0.000063985 0.000771873 6 1 0.000194960 0.000083667 0.000249671 7 6 0.001368153 0.000993687 -0.001587212 8 1 -0.000215125 0.000450572 -0.000414806 9 6 -0.001183589 -0.003651212 -0.001767949 10 1 -0.000033219 0.000214632 -0.000358303 11 6 -0.001499844 0.005285368 0.002209182 12 1 0.000541148 0.000015186 0.000284340 13 6 0.000737707 0.001336788 -0.000929920 14 6 0.000135535 -0.000302992 0.000137951 15 8 -0.000098362 -0.000218156 0.000177908 16 8 0.000143740 0.000484690 -0.000047522 17 8 -0.000135287 -0.003350845 0.000038379 18 6 -0.000580187 0.001667548 0.000421111 19 1 -0.000498747 -0.001121407 0.000229260 20 1 0.000168549 0.000321576 -0.001266469 21 6 0.000085476 -0.000792417 0.000690772 22 1 0.001474860 -0.000505230 -0.000922206 23 1 -0.001466029 -0.000942042 0.001321953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005285368 RMS 0.001168086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002046648 RMS 0.000361055 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 29 30 31 Eigenvalues --- -0.06068 -0.00448 0.00190 0.00245 0.00489 Eigenvalues --- 0.00566 0.00692 0.00793 0.00866 0.00912 Eigenvalues --- 0.01075 0.01331 0.01406 0.01523 0.01717 Eigenvalues --- 0.01863 0.01955 0.02026 0.02063 0.02151 Eigenvalues --- 0.02267 0.02536 0.02648 0.03021 0.03146 Eigenvalues --- 0.03519 0.03863 0.04287 0.04713 0.04861 Eigenvalues --- 0.05369 0.06183 0.07709 0.09164 0.09476 Eigenvalues --- 0.10711 0.11267 0.11447 0.11595 0.13778 Eigenvalues --- 0.16560 0.18880 0.19696 0.21684 0.24591 Eigenvalues --- 0.25221 0.26558 0.27465 0.28592 0.29145 Eigenvalues --- 0.31728 0.34609 0.35388 0.35821 0.37549 Eigenvalues --- 0.41250 0.41331 0.41965 0.51778 0.54750 Eigenvalues --- 0.60026 0.93182 0.942511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43564 0.40387 0.28674 0.18252 0.16827 R17 D35 R22 D24 D7 1 0.14245 -0.13338 0.13243 0.12643 -0.12546 RFO step: Lambda0=7.843192857D-06 Lambda=-4.48666286D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01729618 RMS(Int)= 0.00059241 Iteration 2 RMS(Cart)= 0.00042425 RMS(Int)= 0.00030478 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00030478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 -0.00001 0.00000 -0.00001 -0.00001 2.08014 R2 2.64056 0.00097 0.00000 0.00135 0.00124 2.64180 R3 2.63175 -0.00053 0.00000 0.00038 0.00033 2.63208 R4 2.07945 -0.00001 0.00000 0.00006 0.00006 2.07951 R5 2.63375 -0.00010 0.00000 0.00022 0.00017 2.63393 R6 2.08267 0.00004 0.00000 -0.00045 -0.00036 2.08231 R7 4.08092 0.00053 0.00000 0.01554 0.01564 4.09655 R8 2.81843 -0.00033 0.00000 -0.00207 -0.00165 2.81679 R9 4.81869 0.00015 0.00000 0.01466 0.01480 4.83349 R10 2.08247 0.00016 0.00000 0.00159 0.00157 2.08404 R11 4.09551 0.00029 0.00000 -0.01846 -0.01858 4.07693 R12 2.81373 0.00104 0.00000 0.00866 0.00878 2.82250 R13 4.86739 0.00023 0.00000 -0.01499 -0.01495 4.85244 R14 2.06622 -0.00025 0.00000 -0.00035 -0.00034 2.06588 R15 2.65357 0.00201 0.00000 0.01424 0.01360 2.66718 R16 2.81539 0.00008 0.00000 -0.00171 -0.00169 2.81370 R17 5.20520 0.00018 0.00000 0.00081 0.00048 5.20568 R18 5.41339 -0.00049 0.00000 -0.00063 -0.00095 5.41243 R19 4.26183 -0.00014 0.00000 0.00161 0.00159 4.26343 R20 2.06710 -0.00006 0.00000 -0.00113 -0.00113 2.06597 R21 2.81396 0.00004 0.00000 0.00316 0.00300 2.81696 R22 5.11429 0.00013 0.00000 -0.01044 -0.01102 5.10327 R23 4.90313 0.00034 0.00000 -0.02538 -0.02522 4.87791 R24 2.30617 -0.00042 0.00000 0.00059 0.00059 2.30676 R25 2.66970 -0.00179 0.00000 -0.00783 -0.00754 2.66216 R26 2.30668 -0.00028 0.00000 -0.00066 -0.00066 2.30602 R27 2.65819 0.00205 0.00000 0.00528 0.00547 2.66366 R28 2.12947 -0.00009 0.00000 -0.00020 -0.00020 2.12927 R29 2.12076 -0.00057 0.00000 -0.00974 -0.00967 2.11109 R30 2.87981 -0.00016 0.00000 -0.00753 -0.00707 2.87274 R31 2.12647 0.00011 0.00000 -0.00057 -0.00057 2.12590 R32 2.11916 0.00141 0.00000 0.01766 0.01914 2.13830 A1 2.09927 0.00005 0.00000 0.00032 0.00034 2.09961 A2 2.10458 -0.00003 0.00000 -0.00036 -0.00033 2.10425 A3 2.06599 0.00000 0.00000 0.00009 0.00003 2.06602 A4 2.10162 -0.00011 0.00000 -0.00079 -0.00078 2.10084 A5 2.05865 0.00021 0.00000 0.00131 0.00126 2.05991 A6 2.11075 -0.00010 0.00000 -0.00013 -0.00011 2.11064 A7 2.09837 0.00001 0.00000 0.00168 0.00148 2.09985 A8 1.69247 0.00015 0.00000 0.00444 0.00460 1.69706 A9 2.07158 -0.00004 0.00000 -0.00283 -0.00269 2.06889 A10 2.03837 0.00007 0.00000 0.00109 0.00121 2.03958 A11 2.09083 0.00018 0.00000 0.00007 -0.00010 2.09073 A12 1.67350 0.00026 0.00000 0.00318 0.00327 1.67678 A13 2.11385 -0.00045 0.00000 -0.00572 -0.00537 2.10848 A14 2.02068 0.00031 0.00000 0.00428 0.00413 2.02480 A15 1.54675 0.00012 0.00000 0.00858 0.00855 1.55530 A16 1.89440 -0.00041 0.00000 -0.00222 -0.00249 1.89191 A17 1.71929 0.00014 0.00000 -0.01393 -0.01355 1.70574 A18 0.84748 -0.00014 0.00000 -0.00464 -0.00449 0.84299 A19 1.31371 0.00015 0.00000 0.01796 0.01801 1.33172 A20 2.33498 -0.00040 0.00000 -0.00499 -0.00541 2.32957 A21 1.51795 0.00008 0.00000 -0.02024 -0.01995 1.49800 A22 0.85968 -0.00007 0.00000 -0.00137 -0.00122 0.85846 A23 0.94580 -0.00009 0.00000 -0.00598 -0.00580 0.94000 A24 2.20291 -0.00009 0.00000 -0.00339 -0.00329 2.19962 A25 2.10938 0.00000 0.00000 0.00294 0.00291 2.11229 A26 1.28606 0.00009 0.00000 -0.00450 -0.00454 1.28152 A27 0.89135 0.00016 0.00000 -0.00552 -0.00523 0.88612 A28 1.86421 0.00017 0.00000 0.00333 0.00323 1.86744 A29 1.63899 -0.00033 0.00000 0.00943 0.00926 1.64825 A30 1.81832 -0.00030 0.00000 0.01988 0.01970 1.83802 A31 2.28722 0.00004 0.00000 -0.01362 -0.01325 2.27398 A32 2.45947 0.00000 0.00000 -0.02764 -0.02731 2.43216 A33 1.85835 0.00014 0.00000 -0.00189 -0.00185 1.85649 A34 1.53982 -0.00012 0.00000 -0.00233 -0.00246 1.53736 A35 1.78714 0.00014 0.00000 0.01504 0.01529 1.80243 A36 0.91550 0.00055 0.00000 0.01492 0.01519 0.93069 A37 2.29391 0.00016 0.00000 -0.00092 -0.00103 2.29288 A38 1.26039 -0.00020 0.00000 -0.01114 -0.01115 1.24924 A39 1.63109 0.00035 0.00000 0.02410 0.02407 1.65516 A40 0.85960 0.00029 0.00000 0.00547 0.00552 0.86513 A41 1.01512 0.00061 0.00000 0.02085 0.02095 1.03607 A42 2.20251 0.00027 0.00000 0.00177 0.00171 2.20422 A43 1.87466 -0.00068 0.00000 -0.00978 -0.00925 1.86542 A44 1.54121 -0.00009 0.00000 -0.01591 -0.01579 1.52542 A45 1.63963 -0.00027 0.00000 -0.03683 -0.03673 1.60290 A46 2.08870 0.00038 0.00000 0.00365 0.00303 2.09173 A47 1.33532 0.00005 0.00000 0.01157 0.01136 1.34667 A48 0.95581 0.00000 0.00000 0.01980 0.02004 0.97585 A49 2.36128 0.00029 0.00000 0.01490 0.01492 2.37620 A50 2.64602 0.00097 0.00000 0.04561 0.04510 2.69112 A51 2.35319 0.00010 0.00000 -0.00159 -0.00152 2.35167 A52 1.90143 0.00038 0.00000 0.00240 0.00225 1.90368 A53 2.02853 -0.00048 0.00000 -0.00078 -0.00071 2.02782 A54 2.35354 0.00001 0.00000 -0.00158 -0.00139 2.35215 A55 1.89889 -0.00013 0.00000 0.00458 0.00418 1.90307 A56 2.03071 0.00012 0.00000 -0.00295 -0.00275 2.02795 A57 1.88505 0.00028 0.00000 -0.00036 -0.00033 1.88472 A58 1.86987 -0.00024 0.00000 -0.00189 -0.00174 1.86813 A59 1.93638 -0.00008 0.00000 -0.00590 -0.00593 1.93044 A60 1.97543 0.00008 0.00000 -0.00308 -0.00330 1.97212 A61 2.76347 -0.00013 0.00000 0.00352 0.00370 2.76717 A62 1.47080 0.00026 0.00000 -0.01468 -0.01491 1.45589 A63 1.86443 0.00017 0.00000 0.00228 0.00213 1.86656 A64 1.89173 -0.00013 0.00000 0.00609 0.00617 1.89790 A65 1.92137 0.00020 0.00000 0.00301 0.00314 1.92451 A66 1.97724 0.00034 0.00000 0.00491 0.00459 1.98183 A67 1.89565 -0.00021 0.00000 -0.00324 -0.00302 1.89263 A68 1.90679 0.00033 0.00000 0.01276 0.01238 1.91916 A69 1.62407 0.00016 0.00000 0.01740 0.01722 1.64130 A70 2.72722 0.00005 0.00000 -0.01688 -0.01689 2.71033 A71 1.90902 -0.00026 0.00000 0.00195 0.00211 1.91113 A72 1.92850 -0.00061 0.00000 -0.02313 -0.02236 1.90613 A73 1.84144 0.00042 0.00000 0.00721 0.00672 1.84816 D1 -0.02688 -0.00001 0.00000 -0.00563 -0.00562 -0.03249 D2 -3.00306 -0.00004 0.00000 -0.00825 -0.00818 -3.01123 D3 2.94095 0.00003 0.00000 -0.00529 -0.00536 2.93559 D4 -0.03524 0.00001 0.00000 -0.00792 -0.00792 -0.04315 D5 0.01268 0.00001 0.00000 -0.00403 -0.00402 0.00866 D6 1.82002 0.00013 0.00000 -0.00148 -0.00135 1.81867 D7 -2.75505 -0.00019 0.00000 -0.00069 -0.00075 -2.75580 D8 -2.95459 -0.00005 0.00000 -0.00444 -0.00435 -2.95894 D9 -1.14725 0.00007 0.00000 -0.00189 -0.00168 -1.14893 D10 0.56086 -0.00024 0.00000 -0.00109 -0.00108 0.55978 D11 2.95353 -0.00005 0.00000 -0.00226 -0.00239 2.95114 D12 1.15671 0.00009 0.00000 -0.00606 -0.00624 1.15047 D13 -0.60685 0.00005 0.00000 -0.00217 -0.00212 -0.60897 D14 -0.02175 -0.00007 0.00000 -0.00484 -0.00489 -0.02664 D15 -1.81857 0.00007 0.00000 -0.00864 -0.00875 -1.82732 D16 2.70106 0.00003 0.00000 -0.00474 -0.00463 2.69643 D17 3.12372 0.00013 0.00000 0.02765 0.02766 -3.13181 D18 -0.92588 -0.00002 0.00000 0.02696 0.02700 -0.89888 D19 1.01171 0.00010 0.00000 0.02415 0.02424 1.03595 D20 -2.54529 0.00007 0.00000 -0.00076 -0.00081 -2.54611 D21 -1.37913 -0.00001 0.00000 0.01203 0.01196 -1.36717 D22 2.87506 -0.00003 0.00000 0.01354 0.01356 2.88862 D23 0.70507 -0.00029 0.00000 0.01648 0.01649 0.72155 D24 1.35791 0.00008 0.00000 0.01230 0.01233 1.37024 D25 -0.67109 0.00005 0.00000 0.01381 0.01393 -0.65716 D26 -2.84108 -0.00021 0.00000 0.01676 0.01685 -2.82422 D27 1.08618 -0.00030 0.00000 0.02183 0.02185 1.10803 D28 -2.97400 -0.00003 0.00000 0.02254 0.02247 -2.95153 D29 -0.87925 0.00035 0.00000 0.02712 0.02644 -0.85281 D30 2.51970 -0.00055 0.00000 -0.01937 -0.01884 2.50085 D31 -0.41304 -0.00004 0.00000 0.01523 0.01537 -0.39767 D32 1.71180 -0.00030 0.00000 0.01865 0.01894 1.73074 D33 -2.57107 0.00026 0.00000 0.03221 0.03191 -2.53917 D34 3.08821 -0.00021 0.00000 0.01919 0.01929 3.10750 D35 -1.07014 -0.00047 0.00000 0.02261 0.02286 -1.04728 D36 0.93017 0.00009 0.00000 0.03618 0.03582 0.96600 D37 -0.09451 0.00030 0.00000 -0.02724 -0.02724 -0.12175 D38 -0.13036 0.00033 0.00000 -0.04017 -0.04014 -0.17050 D39 -1.84263 0.00023 0.00000 -0.02344 -0.02327 -1.86590 D40 1.80977 0.00023 0.00000 -0.01519 -0.01469 1.79509 D41 -0.58796 0.00015 0.00000 -0.02165 -0.02168 -0.60964 D42 -1.00089 -0.00017 0.00000 -0.03137 -0.03130 -1.03219 D43 -0.14725 0.00033 0.00000 -0.04107 -0.04104 -0.18829 D44 -0.18310 0.00036 0.00000 -0.05400 -0.05394 -0.23703 D45 -1.89537 0.00026 0.00000 -0.03727 -0.03707 -1.93244 D46 1.75704 0.00026 0.00000 -0.02902 -0.02849 1.72855 D47 -0.64070 0.00018 0.00000 -0.03548 -0.03548 -0.67618 D48 -1.05363 -0.00014 0.00000 -0.04520 -0.04510 -1.09873 D49 1.69215 0.00007 0.00000 -0.01930 -0.01952 1.67263 D50 1.65630 0.00010 0.00000 -0.03224 -0.03242 1.62389 D51 -0.05597 0.00001 0.00000 -0.01550 -0.01555 -0.07152 D52 -2.68675 0.00000 0.00000 -0.00726 -0.00696 -2.69371 D53 1.19870 -0.00007 0.00000 -0.01372 -0.01396 1.18474 D54 0.78577 -0.00039 0.00000 -0.02343 -0.02358 0.76219 D55 -1.93284 0.00024 0.00000 -0.01203 -0.01231 -1.94516 D56 -1.96869 0.00027 0.00000 -0.02496 -0.02521 -1.99390 D57 2.60222 0.00017 0.00000 -0.00823 -0.00834 2.59388 D58 -0.02856 0.00017 0.00000 0.00002 0.00024 -0.02832 D59 -2.42629 0.00009 0.00000 -0.00644 -0.00676 -2.43304 D60 -2.83922 -0.00023 0.00000 -0.01616 -0.01638 -2.85560 D61 0.42497 0.00019 0.00000 -0.02125 -0.02122 0.40375 D62 0.38912 0.00022 0.00000 -0.03418 -0.03412 0.35501 D63 -1.32315 0.00012 0.00000 -0.01745 -0.01725 -1.34040 D64 2.32925 0.00012 0.00000 -0.00920 -0.00866 2.32059 D65 -0.06848 0.00005 0.00000 -0.01566 -0.01566 -0.08414 D66 -0.48141 -0.00028 0.00000 -0.02538 -0.02528 -0.50669 D67 0.78788 0.00006 0.00000 -0.02775 -0.02789 0.75999 D68 0.75204 0.00009 0.00000 -0.04068 -0.04079 0.71125 D69 -0.96024 -0.00001 0.00000 -0.02395 -0.02392 -0.98415 D70 2.69217 -0.00001 0.00000 -0.01570 -0.01534 2.67683 D71 0.29444 -0.00008 0.00000 -0.02217 -0.02233 0.27211 D72 -0.11849 -0.00041 0.00000 -0.03188 -0.03195 -0.15045 D73 1.22130 0.00009 0.00000 -0.00392 -0.00386 1.21744 D74 -1.93063 0.00005 0.00000 -0.00043 -0.00055 -1.93118 D75 0.82579 0.00011 0.00000 0.00138 0.00148 0.82727 D76 -2.32615 0.00007 0.00000 0.00487 0.00479 -2.32136 D77 -0.41059 -0.00013 0.00000 -0.00612 -0.00622 -0.41681 D78 2.72065 -0.00017 0.00000 -0.00263 -0.00291 2.71775 D79 -3.10012 -0.00025 0.00000 -0.01078 -0.01090 -3.11102 D80 0.03113 -0.00029 0.00000 -0.00729 -0.00759 0.02354 D81 1.24670 0.00004 0.00000 -0.01928 -0.01917 1.22753 D82 -1.90524 0.00000 0.00000 -0.01579 -0.01586 -1.92109 D83 0.72082 0.00013 0.00000 -0.01396 -0.01397 0.70686 D84 -2.43112 0.00010 0.00000 -0.01047 -0.01065 -2.44177 D85 0.49975 -0.00036 0.00000 0.02544 0.02531 0.52506 D86 2.72180 -0.00021 0.00000 0.00616 0.00588 2.72769 D87 1.97285 -0.00022 0.00000 0.05349 0.05353 2.02638 D88 -2.08828 -0.00007 0.00000 0.03421 0.03410 -2.05418 D89 -2.09968 -0.00023 0.00000 0.04757 0.04775 -2.05193 D90 0.12238 -0.00008 0.00000 0.02828 0.02832 0.15070 D91 -0.06896 -0.00030 0.00000 0.05487 0.05478 -0.01419 D92 2.15309 -0.00015 0.00000 0.03558 0.03534 2.18843 D93 -1.18311 0.00012 0.00000 0.01386 0.01423 -1.16887 D94 1.97035 -0.00002 0.00000 0.00820 0.00832 1.97868 D95 -0.77085 0.00023 0.00000 0.02036 0.02060 -0.75025 D96 2.38261 0.00009 0.00000 0.01470 0.01469 2.39730 D97 -3.13640 0.00015 0.00000 0.01309 0.01322 -3.12318 D98 0.01706 0.00001 0.00000 0.00744 0.00731 0.02437 D99 0.47654 0.00015 0.00000 0.02099 0.02127 0.49782 D100 -2.65318 0.00002 0.00000 0.01534 0.01536 -2.63782 D101 -1.28939 -0.00059 0.00000 -0.01356 -0.01297 -1.30236 D102 1.86407 -0.00073 0.00000 -0.01922 -0.01888 1.84519 D103 -0.74483 -0.00045 0.00000 -0.02401 -0.02585 -0.77069 D104 2.40863 -0.00059 0.00000 -0.02966 -0.03177 2.37686 D105 -2.56520 -0.00009 0.00000 0.00864 0.00893 -2.55627 D106 0.24800 -0.00050 0.00000 0.03275 0.03280 0.28081 D107 0.12388 -0.00007 0.00000 0.02882 0.02892 0.15280 D108 2.93708 -0.00048 0.00000 0.05293 0.05280 2.98988 D109 2.35662 0.00024 0.00000 0.03329 0.03326 2.38988 D110 -1.11336 -0.00018 0.00000 0.05740 0.05713 -1.05623 D111 -1.85364 0.00092 0.00000 0.05457 0.05417 -1.79948 D112 0.95956 0.00051 0.00000 0.07868 0.07804 1.03760 D113 -0.02044 0.00030 0.00000 0.01208 0.01227 -0.00816 D114 3.11297 0.00027 0.00000 0.01483 0.01489 3.12786 D115 0.00265 -0.00021 0.00000 -0.01215 -0.01223 -0.00958 D116 -3.12955 -0.00032 0.00000 -0.01662 -0.01691 3.13673 D117 -0.19407 0.00020 0.00000 -0.02130 -0.02143 -0.21550 D118 0.69210 0.00029 0.00000 -0.01746 -0.01746 0.67464 D119 -2.31141 0.00043 0.00000 -0.02186 -0.02219 -2.33360 D120 1.95202 0.00042 0.00000 -0.01853 -0.01885 1.93316 D121 -0.94949 -0.00010 0.00000 -0.01891 -0.01915 -0.96864 D122 -0.06332 -0.00001 0.00000 -0.01507 -0.01518 -0.07850 D123 -3.06683 0.00013 0.00000 -0.01947 -0.01991 -3.08674 D124 1.19660 0.00012 0.00000 -0.01614 -0.01658 1.18002 D125 1.87753 -0.00015 0.00000 -0.02147 -0.02151 1.85602 D126 2.76369 -0.00006 0.00000 -0.01763 -0.01754 2.74616 D127 -0.23981 0.00008 0.00000 -0.02203 -0.02227 -0.26208 D128 -2.25957 0.00007 0.00000 -0.01870 -0.01893 -2.27850 D129 -2.37221 0.00009 0.00000 -0.01357 -0.01360 -2.38581 D130 -1.48604 0.00018 0.00000 -0.00973 -0.00963 -1.49568 D131 1.79364 0.00032 0.00000 -0.01413 -0.01436 1.77927 D132 -0.22612 0.00031 0.00000 -0.01080 -0.01103 -0.23715 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.098584 0.001800 NO RMS Displacement 0.017219 0.001200 NO Predicted change in Energy=-3.477142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051023 0.769712 -0.333447 2 1 0 1.517043 1.351953 -1.143077 3 6 0 1.079207 -0.627666 -0.363234 4 1 0 1.540231 -1.156885 -1.210775 5 6 0 0.341576 -1.318169 0.596882 6 1 0 0.189073 -2.405604 0.505028 7 6 0 0.248651 1.395458 0.617679 8 1 0 0.071322 2.482160 0.555502 9 6 0 -1.625021 -0.696926 -0.070896 10 1 0 -2.066393 -1.278887 0.742514 11 6 0 -1.633082 0.709880 -0.184514 12 1 0 -2.133620 1.410634 0.489010 13 6 0 -1.549490 -1.244803 -1.453317 14 6 0 -1.522076 1.027506 -1.636715 15 8 0 -1.466922 2.057065 -2.289462 16 8 0 -1.540633 -2.367027 -1.933528 17 8 0 -1.482154 -0.176285 -2.368916 18 6 0 0.230841 -0.735745 1.964488 19 1 0 1.197903 -0.959299 2.497787 20 1 0 -0.582938 -1.238753 2.541339 21 6 0 0.015711 0.769102 1.953444 22 1 0 0.706164 1.252622 2.698464 23 1 0 -1.033661 0.997870 2.309629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100763 0.000000 3 C 1.397980 2.172268 0.000000 4 H 2.172741 2.509858 1.100428 0.000000 5 C 2.393340 3.396871 1.393813 2.174951 0.000000 6 H 3.395384 4.312654 2.169626 2.515732 1.101911 7 C 1.392839 2.170477 2.396883 3.394978 2.715297 8 H 2.163913 2.500529 3.395722 4.303495 3.810150 9 C 3.062870 3.901287 2.720865 3.395542 2.167803 10 H 3.882362 4.828849 3.397288 4.103408 2.412688 11 C 2.688900 3.354756 3.029436 3.822033 2.936467 12 H 3.350995 3.999311 3.899134 4.793600 3.685728 13 C 3.474917 4.030262 2.911904 3.100472 2.790130 14 C 2.895825 3.095995 3.335869 3.785592 3.736889 15 O 3.438505 3.273443 4.171440 4.531667 4.795191 16 O 4.372193 4.879038 3.514933 3.387999 3.323520 17 O 3.384528 3.582370 3.284368 3.381963 3.664130 18 C 2.866986 3.958505 2.479858 3.460369 1.490579 19 H 3.320684 4.324307 2.882622 3.729566 2.115544 20 H 3.868870 4.969567 3.401866 4.311949 2.154517 21 C 2.510328 3.490294 2.906713 4.005729 2.510607 22 H 3.089436 3.927445 3.612290 4.667284 3.340440 23 H 3.373991 4.307278 3.775020 4.864271 3.191992 6 7 8 9 10 6 H 0.000000 7 C 3.803198 0.000000 8 H 4.889442 1.102829 0.000000 9 C 2.557774 2.891860 3.657395 0.000000 10 H 2.532393 3.539369 4.330158 1.093217 0.000000 11 C 3.674501 2.157418 2.567799 1.411410 2.236590 12 H 4.467531 2.385791 2.452419 2.239191 2.702278 13 C 2.864467 3.807009 4.533502 1.488947 2.256108 14 C 4.393328 2.890183 3.075834 2.331534 3.358044 15 O 5.519684 3.439823 3.262012 3.539986 4.547618 16 O 2.989971 4.885334 5.684037 2.503149 2.936269 17 O 4.002802 3.792864 4.246509 2.360588 3.352323 18 C 2.218151 2.521159 3.516476 2.754726 2.658102 19 H 2.660944 3.159235 4.109172 3.825685 3.720046 20 H 2.470648 3.366166 4.268113 2.864137 2.331955 21 C 3.493811 1.493604 2.211765 2.989848 3.161608 22 H 4.296645 2.135272 2.550897 4.111510 4.233362 23 H 4.041694 2.159883 2.549719 2.981432 2.950594 11 12 13 14 15 11 C 0.000000 12 H 1.093265 0.000000 13 C 2.331874 3.341435 0.000000 14 C 1.490670 2.244879 2.279863 0.000000 15 O 2.504661 2.929551 3.407094 1.220293 0.000000 16 O 3.540474 4.526704 1.220683 3.407535 4.438999 17 O 2.362135 3.333236 1.408754 1.409547 2.234815 18 C 3.190964 3.517762 3.887172 4.376121 5.364539 19 H 4.242095 4.555306 4.820882 5.332897 6.254399 20 H 3.511445 3.692684 4.109930 4.845001 5.914430 21 C 2.700535 2.678760 4.255782 3.914180 4.675394 22 H 3.752093 3.601531 5.344380 4.879499 5.499895 23 H 2.581277 2.166781 4.410830 3.976564 4.739331 16 17 18 19 20 16 O 0.000000 17 O 2.234353 0.000000 18 C 4.581891 4.693159 0.000000 19 H 5.396094 5.610759 1.126762 0.000000 20 H 4.713238 5.103727 1.117143 1.803160 0.000000 21 C 5.231258 4.671205 1.520187 2.163621 2.176116 22 H 6.293275 5.701654 2.172155 2.274791 2.809524 23 H 5.439111 4.844437 2.173363 2.974187 2.293321 21 22 23 21 C 0.000000 22 H 1.124977 0.000000 23 H 1.131540 1.800856 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 0.890657 -0.823723 1.382742 2 1 0 0.439415 -1.458568 2.160579 3 6 0 0.818781 0.569040 1.479669 4 1 0 0.284547 1.041578 2.317669 5 6 0 1.263163 1.324716 0.396067 6 1 0 1.061900 2.407239 0.353083 7 6 0 1.351765 -1.381502 0.192674 8 1 0 1.257156 -2.467181 0.023608 9 6 0 -0.256044 0.695817 -1.016685 10 1 0 0.210590 1.330229 -1.774906 11 6 0 -0.298716 -0.714914 -1.026352 12 1 0 0.072009 -1.368104 -1.820792 13 6 0 -1.445711 1.162010 -0.252279 14 6 0 -1.494700 -1.117242 -0.232720 15 8 0 -1.991769 -2.183382 0.091904 16 8 0 -1.907353 2.254471 0.036659 17 8 0 -2.163930 0.041667 0.209870 18 6 0 2.424147 0.823717 -0.393198 19 1 0 3.353081 1.062976 0.197928 20 1 0 2.505602 1.371318 -1.363511 21 6 0 2.373392 -0.675852 -0.637500 22 1 0 3.381190 -1.126053 -0.420162 23 1 0 2.178530 -0.867875 -1.735471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583889 0.8561052 0.6502192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5241821307 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=895364. SCF Done: E(RAM1) = -0.506054744214E-01 A.U. after 14 cycles Convg = 0.9578D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055413 -0.000867539 -0.000082769 2 1 -0.000003213 -0.000039633 0.000012700 3 6 -0.000083925 0.000507923 -0.000202839 4 1 -0.000032294 0.000026012 -0.000001751 5 6 0.000430275 0.000028189 -0.000480129 6 1 0.000139244 0.000022549 0.000075449 7 6 -0.000981362 -0.000570010 0.001690850 8 1 -0.000106472 -0.000369193 0.000126075 9 6 0.000164717 0.001989119 -0.001127317 10 1 0.000260792 0.000296458 -0.000542464 11 6 -0.000361344 -0.002644289 -0.000120887 12 1 0.000023938 -0.000086131 0.000229138 13 6 0.000134853 0.000300015 0.000938320 14 6 0.000248846 -0.000940785 0.000165312 15 8 -0.000380900 0.000060262 -0.000080873 16 8 -0.000002325 -0.000199766 0.000028332 17 8 0.000279437 0.000841102 0.000487997 18 6 0.002162574 0.000602268 -0.001778963 19 1 -0.000307673 -0.000840414 0.000558420 20 1 -0.002150793 -0.000903905 0.001095968 21 6 -0.004837557 0.002989173 0.001344997 22 1 0.000828593 -0.000342704 -0.000877518 23 1 0.004519176 0.000141298 -0.001458048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837557 RMS 0.001180519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003209623 RMS 0.000377608 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 30 31 32 Eigenvalues --- -0.06062 -0.00297 0.00195 0.00251 0.00498 Eigenvalues --- 0.00572 0.00700 0.00797 0.00882 0.00919 Eigenvalues --- 0.01079 0.01332 0.01409 0.01523 0.01712 Eigenvalues --- 0.01863 0.01951 0.02025 0.02062 0.02168 Eigenvalues --- 0.02251 0.02541 0.02648 0.03038 0.03148 Eigenvalues --- 0.03529 0.03827 0.04254 0.04730 0.04881 Eigenvalues --- 0.05371 0.06166 0.07692 0.09155 0.09474 Eigenvalues --- 0.10721 0.11257 0.11446 0.11594 0.13807 Eigenvalues --- 0.16526 0.18918 0.19689 0.21692 0.24645 Eigenvalues --- 0.25206 0.26661 0.27470 0.28560 0.29077 Eigenvalues --- 0.31748 0.34609 0.35387 0.35821 0.37565 Eigenvalues --- 0.41256 0.41329 0.41977 0.51801 0.54741 Eigenvalues --- 0.59998 0.93184 0.942501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43635 0.40300 0.28766 0.18151 0.16789 R17 D35 R22 D7 D24 1 0.14316 -0.13487 0.13248 -0.12525 0.12498 RFO step: Lambda0=1.344812735D-06 Lambda=-3.00125933D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.01371697 RMS(Int)= 0.00021768 Iteration 2 RMS(Cart)= 0.00018065 RMS(Int)= 0.00008707 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08014 -0.00003 0.00000 -0.00003 -0.00003 2.08011 R2 2.64180 -0.00077 0.00000 0.00096 0.00099 2.64279 R3 2.63208 0.00040 0.00000 -0.00078 -0.00076 2.63132 R4 2.07951 -0.00002 0.00000 0.00007 0.00007 2.07958 R5 2.63393 -0.00031 0.00000 0.00000 0.00001 2.63393 R6 2.08231 -0.00013 0.00000 -0.00008 -0.00002 2.08229 R7 4.09655 0.00003 0.00000 -0.00237 -0.00234 4.09421 R8 2.81679 0.00013 0.00000 -0.00090 -0.00081 2.81597 R9 4.83349 0.00013 0.00000 -0.00302 -0.00299 4.83050 R10 2.08404 -0.00020 0.00000 0.00021 0.00020 2.08425 R11 4.07693 -0.00022 0.00000 0.00584 0.00595 4.08288 R12 2.82250 -0.00124 0.00000 0.00106 0.00110 2.82360 R13 4.85244 -0.00008 0.00000 -0.00088 -0.00080 4.85164 R14 2.06588 -0.00023 0.00000 0.00040 0.00042 2.06630 R15 2.66718 -0.00172 0.00000 0.00404 0.00381 2.67098 R16 2.81370 -0.00045 0.00000 0.00217 0.00219 2.81589 R17 5.20568 -0.00018 0.00000 0.00315 0.00302 5.20870 R18 5.41243 0.00021 0.00000 -0.02239 -0.02246 5.38997 R19 4.26343 -0.00052 0.00000 0.00063 0.00060 4.26403 R20 2.06597 0.00007 0.00000 -0.00061 -0.00061 2.06536 R21 2.81696 -0.00036 0.00000 -0.00031 -0.00035 2.81661 R22 5.10327 -0.00035 0.00000 0.01128 0.01114 5.11442 R23 4.87791 -0.00033 0.00000 0.04531 0.04517 4.92308 R24 2.30676 0.00017 0.00000 -0.00014 -0.00014 2.30661 R25 2.66216 -0.00033 0.00000 -0.00008 0.00001 2.66217 R26 2.30602 0.00008 0.00000 0.00006 0.00006 2.30608 R27 2.66366 -0.00118 0.00000 0.00000 0.00007 2.66373 R28 2.12927 0.00017 0.00000 0.00015 0.00015 2.12943 R29 2.11109 0.00171 0.00000 -0.00417 -0.00395 2.10714 R30 2.87274 0.00104 0.00000 -0.00334 -0.00324 2.86950 R31 2.12590 -0.00022 0.00000 0.00046 0.00046 2.12636 R32 2.13830 -0.00321 0.00000 0.00410 0.00424 2.14255 A1 2.09961 -0.00020 0.00000 -0.00018 -0.00015 2.09946 A2 2.10425 -0.00011 0.00000 0.00068 0.00071 2.10497 A3 2.06602 0.00031 0.00000 -0.00052 -0.00058 2.06544 A4 2.10084 0.00011 0.00000 -0.00062 -0.00060 2.10024 A5 2.05991 -0.00025 0.00000 0.00119 0.00113 2.06105 A6 2.11064 0.00013 0.00000 -0.00064 -0.00061 2.11004 A7 2.09985 0.00006 0.00000 0.00035 0.00033 2.10018 A8 1.69706 -0.00007 0.00000 -0.00168 -0.00163 1.69544 A9 2.06889 0.00010 0.00000 0.00162 0.00165 2.07055 A10 2.03958 -0.00012 0.00000 -0.00211 -0.00210 2.03748 A11 2.09073 -0.00016 0.00000 0.00104 0.00105 2.09177 A12 1.67678 -0.00035 0.00000 0.00289 0.00295 1.67972 A13 2.10848 0.00033 0.00000 -0.00438 -0.00433 2.10415 A14 2.02480 -0.00017 0.00000 0.00260 0.00256 2.02736 A15 1.55530 0.00003 0.00000 -0.00187 -0.00188 1.55343 A16 1.89191 0.00013 0.00000 -0.00254 -0.00263 1.88927 A17 1.70574 -0.00025 0.00000 0.00606 0.00616 1.71190 A18 0.84299 0.00033 0.00000 0.00230 0.00236 0.84535 A19 1.33172 0.00004 0.00000 -0.01028 -0.01025 1.32147 A20 2.32957 0.00009 0.00000 -0.00092 -0.00113 2.32844 A21 1.49800 -0.00018 0.00000 0.01340 0.01350 1.51150 A22 0.85846 -0.00002 0.00000 -0.00088 -0.00084 0.85762 A23 0.94000 0.00012 0.00000 0.00299 0.00306 0.94306 A24 2.19962 -0.00011 0.00000 0.00289 0.00293 2.20254 A25 2.11229 0.00007 0.00000 -0.00143 -0.00148 2.11081 A26 1.28152 -0.00006 0.00000 0.00872 0.00871 1.29023 A27 0.88612 -0.00039 0.00000 0.00999 0.01018 0.89630 A28 1.86744 0.00008 0.00000 -0.00202 -0.00199 1.86545 A29 1.64825 0.00011 0.00000 -0.01086 -0.01089 1.63736 A30 1.83802 0.00021 0.00000 -0.01890 -0.01897 1.81905 A31 2.27398 -0.00019 0.00000 0.00510 0.00512 2.27909 A32 2.43216 -0.00010 0.00000 0.01837 0.01837 2.45053 A33 1.85649 0.00014 0.00000 0.00396 0.00383 1.86032 A34 1.53736 -0.00014 0.00000 0.00167 0.00168 1.53905 A35 1.80243 0.00012 0.00000 -0.01515 -0.01505 1.78739 A36 0.93069 -0.00089 0.00000 -0.00395 -0.00392 0.92677 A37 2.29288 0.00011 0.00000 0.00526 0.00501 2.29790 A38 1.24924 -0.00001 0.00000 0.00750 0.00756 1.25680 A39 1.65516 0.00001 0.00000 -0.01985 -0.01979 1.63537 A40 0.86513 -0.00029 0.00000 -0.00012 -0.00012 0.86500 A41 1.03607 -0.00080 0.00000 -0.00385 -0.00384 1.03223 A42 2.20422 -0.00006 0.00000 -0.00044 -0.00043 2.20378 A43 1.86542 -0.00003 0.00000 0.00009 0.00021 1.86563 A44 1.52542 0.00042 0.00000 0.01185 0.01175 1.53717 A45 1.60290 0.00056 0.00000 0.01957 0.01947 1.62237 A46 2.09173 0.00003 0.00000 0.00478 0.00463 2.09635 A47 1.34667 -0.00026 0.00000 -0.00670 -0.00669 1.33998 A48 0.97585 0.00008 0.00000 -0.01139 -0.01126 0.96459 A49 2.37620 -0.00007 0.00000 -0.01472 -0.01465 2.36155 A50 2.69112 -0.00079 0.00000 -0.02358 -0.02354 2.66758 A51 2.35167 -0.00014 0.00000 -0.00092 -0.00089 2.35079 A52 1.90368 0.00004 0.00000 0.00136 0.00129 1.90497 A53 2.02782 0.00010 0.00000 -0.00046 -0.00043 2.02739 A54 2.35215 -0.00013 0.00000 -0.00057 -0.00052 2.35163 A55 1.90307 0.00030 0.00000 0.00114 0.00104 1.90410 A56 2.02795 -0.00016 0.00000 -0.00056 -0.00051 2.02744 A57 1.88472 -0.00038 0.00000 -0.00046 -0.00044 1.88429 A58 1.86813 -0.00003 0.00000 -0.00056 -0.00046 1.86767 A59 1.93044 0.00004 0.00000 -0.00127 -0.00129 1.92915 A60 1.97212 0.00002 0.00000 0.00237 0.00222 1.97434 A61 2.76717 0.00004 0.00000 -0.00232 -0.00256 2.76461 A62 1.45589 -0.00011 0.00000 0.01477 0.01467 1.47055 A63 1.86656 0.00000 0.00000 -0.00038 -0.00049 1.86607 A64 1.89790 0.00017 0.00000 -0.00037 -0.00027 1.89763 A65 1.92451 -0.00020 0.00000 0.00006 0.00014 1.92465 A66 1.98183 -0.00048 0.00000 0.00273 0.00254 1.98436 A67 1.89263 0.00021 0.00000 -0.00668 -0.00641 1.88622 A68 1.91916 -0.00016 0.00000 0.00669 0.00667 1.92584 A69 1.64130 -0.00043 0.00000 -0.01162 -0.01173 1.62957 A70 2.71033 0.00025 0.00000 0.00727 0.00701 2.71734 A71 1.91113 0.00015 0.00000 -0.00080 -0.00073 1.91040 A72 1.90613 0.00060 0.00000 -0.00671 -0.00662 1.89952 A73 1.84816 -0.00032 0.00000 0.00497 0.00475 1.85291 D1 -0.03249 0.00002 0.00000 0.00543 0.00543 -0.02706 D2 -3.01123 0.00008 0.00000 0.00594 0.00598 -3.00526 D3 2.93559 -0.00001 0.00000 0.00542 0.00538 2.94097 D4 -0.04315 0.00005 0.00000 0.00593 0.00593 -0.03723 D5 0.00866 0.00006 0.00000 0.00342 0.00344 0.01211 D6 1.81867 -0.00004 0.00000 0.00118 0.00123 1.81990 D7 -2.75580 0.00011 0.00000 0.00515 0.00510 -2.75070 D8 -2.95894 0.00010 0.00000 0.00353 0.00358 -2.95536 D9 -1.14893 0.00000 0.00000 0.00128 0.00137 -1.14756 D10 0.55978 0.00015 0.00000 0.00525 0.00524 0.56502 D11 2.95114 -0.00002 0.00000 0.00124 0.00117 2.95232 D12 1.15047 -0.00012 0.00000 0.00277 0.00270 1.15316 D13 -0.60897 0.00004 0.00000 0.00036 0.00035 -0.60861 D14 -0.02664 0.00004 0.00000 0.00175 0.00172 -0.02492 D15 -1.82732 -0.00006 0.00000 0.00328 0.00325 -1.82407 D16 2.69643 0.00011 0.00000 0.00087 0.00090 2.69734 D17 -3.13181 0.00006 0.00000 -0.02256 -0.02254 3.12884 D18 -0.89888 -0.00002 0.00000 -0.02081 -0.02077 -0.91965 D19 1.03595 0.00000 0.00000 -0.02122 -0.02116 1.01479 D20 -2.54611 -0.00028 0.00000 0.00218 0.00220 -2.54390 D21 -1.36717 -0.00020 0.00000 -0.01968 -0.01977 -1.38694 D22 2.88862 -0.00020 0.00000 -0.01823 -0.01825 2.87037 D23 0.72155 0.00001 0.00000 -0.01909 -0.01909 0.70246 D24 1.37024 -0.00009 0.00000 -0.01998 -0.02002 1.35022 D25 -0.65716 -0.00010 0.00000 -0.01854 -0.01850 -0.67566 D26 -2.82422 0.00012 0.00000 -0.01939 -0.01934 -2.84357 D27 1.10803 0.00000 0.00000 -0.02049 -0.02049 1.08754 D28 -2.95153 -0.00008 0.00000 -0.01966 -0.01966 -2.97119 D29 -0.85281 -0.00007 0.00000 -0.01580 -0.01592 -0.86873 D30 2.50085 0.00024 0.00000 0.00042 0.00043 2.50128 D31 -0.39767 0.00002 0.00000 -0.02376 -0.02379 -0.42145 D32 1.73074 0.00004 0.00000 -0.02780 -0.02766 1.70308 D33 -2.53917 -0.00031 0.00000 -0.02199 -0.02200 -2.56117 D34 3.10750 0.00007 0.00000 -0.02185 -0.02194 3.08555 D35 -1.04728 0.00009 0.00000 -0.02588 -0.02582 -1.07310 D36 0.96600 -0.00026 0.00000 -0.02008 -0.02016 0.94584 D37 -0.12175 -0.00026 0.00000 0.02402 0.02401 -0.09774 D38 -0.17050 -0.00013 0.00000 0.03476 0.03482 -0.13568 D39 -1.86590 -0.00016 0.00000 0.01886 0.01894 -1.84696 D40 1.79509 -0.00006 0.00000 0.00868 0.00878 1.80387 D41 -0.60964 -0.00015 0.00000 0.01978 0.01977 -0.58987 D42 -1.03219 0.00052 0.00000 0.02216 0.02218 -1.01001 D43 -0.18829 -0.00020 0.00000 0.03614 0.03612 -0.15217 D44 -0.23703 -0.00008 0.00000 0.04688 0.04693 -0.19011 D45 -1.93244 -0.00011 0.00000 0.03098 0.03105 -1.90139 D46 1.72855 -0.00001 0.00000 0.02080 0.02089 1.74944 D47 -0.67618 -0.00010 0.00000 0.03190 0.03189 -0.64429 D48 -1.09873 0.00057 0.00000 0.03428 0.03429 -1.06443 D49 1.67263 -0.00017 0.00000 0.02091 0.02081 1.69344 D50 1.62389 -0.00004 0.00000 0.03164 0.03162 1.65550 D51 -0.07152 -0.00007 0.00000 0.01574 0.01574 -0.05578 D52 -2.69371 0.00002 0.00000 0.00557 0.00558 -2.68813 D53 1.18474 -0.00006 0.00000 0.01667 0.01657 1.20132 D54 0.76219 0.00061 0.00000 0.01904 0.01898 0.78118 D55 -1.94516 -0.00006 0.00000 0.01906 0.01896 -1.92619 D56 -1.99390 0.00006 0.00000 0.02980 0.02977 -1.96413 D57 2.59388 0.00003 0.00000 0.01390 0.01389 2.60777 D58 -0.02832 0.00013 0.00000 0.00372 0.00373 -0.02459 D59 -2.43304 0.00004 0.00000 0.01482 0.01473 -2.41832 D60 -2.85560 0.00071 0.00000 0.01720 0.01713 -2.83846 D61 0.40375 -0.00018 0.00000 0.01848 0.01847 0.42222 D62 0.35501 -0.00006 0.00000 0.02921 0.02927 0.38428 D63 -1.34040 -0.00009 0.00000 0.01331 0.01339 -1.32701 D64 2.32059 0.00001 0.00000 0.00314 0.00323 2.32382 D65 -0.08414 -0.00008 0.00000 0.01424 0.01423 -0.06991 D66 -0.50669 0.00059 0.00000 0.01661 0.01664 -0.49005 D67 0.75999 0.00014 0.00000 0.02237 0.02231 0.78230 D68 0.71125 0.00027 0.00000 0.03310 0.03311 0.74436 D69 -0.98415 0.00024 0.00000 0.01721 0.01723 -0.96692 D70 2.67683 0.00033 0.00000 0.00703 0.00707 2.68391 D71 0.27211 0.00025 0.00000 0.01813 0.01807 0.29018 D72 -0.15045 0.00092 0.00000 0.02051 0.02048 -0.12997 D73 1.21744 0.00002 0.00000 0.00135 0.00132 1.21876 D74 -1.93118 -0.00006 0.00000 -0.00211 -0.00210 -1.93329 D75 0.82727 0.00004 0.00000 -0.00300 -0.00297 0.82430 D76 -2.32136 -0.00003 0.00000 -0.00645 -0.00639 -2.32775 D77 -0.41681 0.00013 0.00000 0.00010 0.00004 -0.41677 D78 2.71775 0.00005 0.00000 -0.00336 -0.00339 2.71436 D79 -3.11102 0.00009 0.00000 0.00039 0.00030 -3.11072 D80 0.02354 0.00001 0.00000 -0.00306 -0.00312 0.02041 D81 1.22753 -0.00003 0.00000 0.01503 0.01499 1.24252 D82 -1.92109 -0.00011 0.00000 0.01158 0.01156 -1.90953 D83 0.70686 -0.00041 0.00000 0.01602 0.01629 0.72315 D84 -2.44177 -0.00049 0.00000 0.01257 0.01287 -2.42890 D85 0.52506 -0.00018 0.00000 -0.04985 -0.04985 0.47521 D86 2.72769 0.00010 0.00000 -0.00970 -0.00977 2.71792 D87 2.02638 -0.00006 0.00000 -0.07081 -0.07074 1.95564 D88 -2.05418 0.00022 0.00000 -0.03066 -0.03066 -2.08484 D89 -2.05193 -0.00021 0.00000 -0.06545 -0.06539 -2.11732 D90 0.15070 0.00008 0.00000 -0.02530 -0.02531 0.12539 D91 -0.01419 -0.00008 0.00000 -0.07640 -0.07637 -0.09056 D92 2.18843 0.00020 0.00000 -0.03624 -0.03628 2.15215 D93 -1.16887 -0.00002 0.00000 -0.00412 -0.00408 -1.17296 D94 1.97868 -0.00001 0.00000 -0.00515 -0.00514 1.97354 D95 -0.75025 -0.00010 0.00000 -0.00655 -0.00650 -0.75675 D96 2.39730 -0.00010 0.00000 -0.00759 -0.00756 2.38974 D97 -3.12318 -0.00022 0.00000 -0.00215 -0.00209 -3.12527 D98 0.02437 -0.00021 0.00000 -0.00319 -0.00315 0.02122 D99 0.49782 -0.00010 0.00000 -0.00981 -0.00981 0.48800 D100 -2.63782 -0.00010 0.00000 -0.01085 -0.01087 -2.64869 D101 -1.30236 0.00036 0.00000 0.00786 0.00780 -1.29456 D102 1.84519 0.00037 0.00000 0.00682 0.00674 1.85193 D103 -0.77069 -0.00038 0.00000 0.00583 0.00567 -0.76502 D104 2.37686 -0.00037 0.00000 0.00479 0.00461 2.38147 D105 -2.55627 0.00016 0.00000 -0.01309 -0.01302 -2.56929 D106 0.28081 -0.00010 0.00000 -0.05394 -0.05403 0.22677 D107 0.15280 0.00007 0.00000 -0.02572 -0.02572 0.12708 D108 2.98988 -0.00019 0.00000 -0.06656 -0.06674 2.92314 D109 2.38988 -0.00006 0.00000 -0.02846 -0.02845 2.36143 D110 -1.05623 -0.00032 0.00000 -0.06930 -0.06947 -1.12570 D111 -1.79948 -0.00033 0.00000 -0.03350 -0.03339 -1.83286 D112 1.03760 -0.00059 0.00000 -0.07434 -0.07440 0.96320 D113 -0.00816 -0.00014 0.00000 0.00101 0.00110 -0.00706 D114 3.12786 -0.00020 0.00000 -0.00172 -0.00161 3.12625 D115 -0.00958 0.00023 0.00000 0.00128 0.00120 -0.00838 D116 3.13673 0.00023 0.00000 0.00046 0.00036 3.13709 D117 -0.21550 0.00009 0.00000 0.02834 0.02839 -0.18711 D118 0.67464 0.00000 0.00000 0.02038 0.02039 0.69503 D119 -2.33360 0.00004 0.00000 0.03566 0.03545 -2.29815 D120 1.93316 0.00000 0.00000 0.03390 0.03386 1.96702 D121 -0.96864 0.00010 0.00000 0.02112 0.02118 -0.94746 D122 -0.07850 0.00001 0.00000 0.01316 0.01318 -0.06533 D123 -3.08674 0.00005 0.00000 0.02843 0.02823 -3.05851 D124 1.18002 0.00001 0.00000 0.02668 0.02665 1.20667 D125 1.85602 0.00018 0.00000 0.02886 0.02901 1.88503 D126 2.74616 0.00009 0.00000 0.02090 0.02100 2.76716 D127 -0.26208 0.00013 0.00000 0.03618 0.03606 -0.22602 D128 -2.27850 0.00009 0.00000 0.03442 0.03447 -2.24403 D129 -2.38581 0.00017 0.00000 0.02822 0.02834 -2.35747 D130 -1.49568 0.00008 0.00000 0.02026 0.02034 -1.47534 D131 1.77927 0.00013 0.00000 0.03554 0.03540 1.81467 D132 -0.23715 0.00008 0.00000 0.03378 0.03381 -0.20334 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.070662 0.001800 NO RMS Displacement 0.013712 0.001200 NO Predicted change in Energy=-2.908321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047185 0.764284 -0.339467 2 1 0 1.509886 1.340150 -1.155513 3 6 0 1.077532 -0.633775 -0.357375 4 1 0 1.541569 -1.168885 -1.199605 5 6 0 0.338544 -1.318636 0.605740 6 1 0 0.189418 -2.407223 0.522544 7 6 0 0.246614 1.395988 0.608644 8 1 0 0.063521 2.481270 0.537171 9 6 0 -1.625032 -0.709880 -0.078211 10 1 0 -2.068360 -1.306199 0.723959 11 6 0 -1.641787 0.699973 -0.177201 12 1 0 -2.141341 1.390266 0.507241 13 6 0 -1.536620 -1.240239 -1.467927 14 6 0 -1.528650 1.033836 -1.625403 15 8 0 -1.480070 2.071040 -2.266529 16 8 0 -1.517301 -2.356620 -1.961081 17 8 0 -1.474612 -0.161021 -2.371278 18 6 0 0.220743 -0.728014 1.968763 19 1 0 1.178226 -0.963861 2.514088 20 1 0 -0.605012 -1.216757 2.536740 21 6 0 0.027897 0.778062 1.951374 22 1 0 0.743557 1.255980 2.676321 23 1 0 -1.013152 1.018176 2.330892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100748 0.000000 3 C 1.398503 2.172633 0.000000 4 H 2.172877 2.509623 1.100466 0.000000 5 C 2.394607 3.397528 1.393818 2.174619 0.000000 6 H 3.396657 4.313040 2.169821 2.515470 1.101899 7 C 1.392436 2.170535 2.396572 3.394886 2.716182 8 H 2.164285 2.501860 3.395870 4.304027 3.810462 9 C 3.063031 3.897552 2.718009 3.390512 2.166565 10 H 3.889009 4.831089 3.393828 4.092742 2.409838 11 C 2.694631 3.361542 3.034146 3.830365 2.934194 12 H 3.357896 4.012321 3.899416 4.798583 3.673919 13 C 3.459420 4.004648 2.904293 3.090685 2.796871 14 C 2.891577 3.089874 3.343801 3.802569 3.741462 15 O 3.436306 3.272368 4.183565 4.556944 4.800749 16 O 4.352731 4.845504 3.503316 3.368567 3.333189 17 O 3.368071 3.555112 3.285230 3.389093 3.672907 18 C 2.870171 3.962359 2.480703 3.460853 1.490148 19 H 3.338628 4.345623 2.892127 3.737054 2.114881 20 H 3.863527 4.964202 3.398047 4.309336 2.151613 21 C 2.507407 3.487834 2.902643 4.001309 2.510652 22 H 3.070657 3.908619 3.589711 4.641077 3.328661 23 H 3.382346 4.315600 3.785060 4.875884 3.203735 6 7 8 9 10 6 H 0.000000 7 C 3.804615 0.000000 8 H 4.890135 1.102935 0.000000 9 C 2.556190 2.899915 3.662423 0.000000 10 H 2.519996 3.560087 4.350256 1.093440 0.000000 11 C 3.673911 2.160567 2.567377 1.413423 2.240263 12 H 4.455737 2.390114 2.460204 2.240523 2.706144 13 C 2.881499 3.800232 4.520011 1.490104 2.256427 14 C 4.405260 2.876401 3.050705 2.333161 3.359546 15 O 5.533621 3.421074 3.226716 3.541648 4.549159 16 O 3.013941 4.878212 5.669695 2.503709 2.935386 17 O 4.023509 3.777146 4.219790 2.362632 3.353275 18 C 2.216365 2.522296 3.517624 2.756323 2.669050 19 H 2.650902 3.172934 4.125493 3.826588 3.723181 20 H 2.470894 3.356972 4.256831 2.852251 2.331430 21 C 3.494808 1.494187 2.214082 3.010874 3.200779 22 H 4.285426 2.131161 2.557293 4.130649 4.275904 23 H 4.055817 2.167000 2.552900 3.027268 3.016358 11 12 13 14 15 11 C 0.000000 12 H 1.092941 0.000000 13 C 2.332693 3.344628 0.000000 14 C 1.490487 2.247355 2.279535 0.000000 15 O 2.504250 2.931643 3.406689 1.220326 0.000000 16 O 3.541255 4.530033 1.220607 3.407052 4.438340 17 O 2.362885 3.337198 1.408758 1.409586 2.234524 18 C 3.180146 3.493222 3.893783 4.368354 5.353986 19 H 4.238379 4.537497 4.827341 5.334169 6.255515 20 H 3.480551 3.643589 4.111668 4.820966 5.886147 21 C 2.706433 2.676921 4.267655 3.909168 4.662238 22 H 3.760532 3.611866 5.348375 4.870021 5.480931 23 H 2.605181 2.176456 4.450335 3.989768 4.739495 16 17 18 19 20 16 O 0.000000 17 O 2.233997 0.000000 18 C 4.595305 4.693790 0.000000 19 H 5.406735 5.616841 1.126844 0.000000 20 H 4.728843 5.095039 1.115051 1.801223 0.000000 21 C 5.246063 4.671694 1.518472 2.161990 2.173138 22 H 6.298242 5.692664 2.170300 2.267807 2.820026 23 H 5.483106 4.869686 2.168598 2.960434 2.281201 21 22 23 21 C 0.000000 22 H 1.125221 0.000000 23 H 1.133786 1.806073 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 0.880399 -0.801666 1.391948 2 1 0 0.419920 -1.421912 2.176103 3 6 0 0.820472 0.593369 1.470032 4 1 0 0.290821 1.081214 2.302199 5 6 0 1.269416 1.331772 0.376443 6 1 0 1.077958 2.415459 0.320332 7 6 0 1.341873 -1.378433 0.211584 8 1 0 1.236012 -2.464829 0.053459 9 6 0 -0.260702 0.700274 -1.021395 10 1 0 0.196290 1.340107 -1.781252 11 6 0 -0.295489 -0.712689 -1.030944 12 1 0 0.085880 -1.363479 -1.821862 13 6 0 -1.450826 1.157238 -0.249903 14 6 0 -1.487915 -1.121952 -0.235849 15 8 0 -1.978909 -2.191311 0.087555 16 8 0 -1.918320 2.246380 0.041817 17 8 0 -2.161961 0.032230 0.211877 18 6 0 2.424463 0.813420 -0.409510 19 1 0 3.357724 1.071435 0.166882 20 1 0 2.494992 1.335991 -1.391999 21 6 0 2.378764 -0.690329 -0.615438 22 1 0 3.380520 -1.134312 -0.359531 23 1 0 2.210674 -0.904094 -1.716129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584479 0.8566219 0.6503596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5260309772 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=895364. SCF Done: E(RAM1) = -0.507244534859E-01 A.U. after 14 cycles Convg = 0.5625D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054411 -0.001485691 -0.000266790 2 1 0.000011992 -0.000061076 0.000016638 3 6 -0.000069270 0.000817971 -0.000309988 4 1 -0.000059857 0.000037315 -0.000021841 5 6 0.000656896 0.000048600 -0.000944196 6 1 0.000169992 -0.000021146 -0.000062127 7 6 -0.001628069 -0.000914882 0.002508259 8 1 -0.000061079 -0.000537419 0.000291353 9 6 0.000469498 0.004255126 -0.001981045 10 1 0.000309157 0.000644510 -0.000635974 11 6 0.000135499 -0.005145514 -0.000187943 12 1 -0.000031972 -0.000085648 0.000117883 13 6 -0.000292814 0.000527627 0.001443728 14 6 0.000058420 -0.000973163 0.000480336 15 8 -0.000382326 0.000189863 -0.000125806 16 8 0.000105977 -0.000353622 0.000019947 17 8 0.000286400 0.000724962 0.001089995 18 6 0.003489611 -0.000091940 -0.002334774 19 1 -0.000212618 -0.000912519 0.000577665 20 1 -0.003227574 -0.001588909 0.001867070 21 6 -0.005993675 0.004499026 0.001509617 22 1 0.000301825 -0.000230221 -0.000578987 23 1 0.005909576 0.000656750 -0.002473021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005993675 RMS 0.001726709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004421024 RMS 0.000583720 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 29 30 31 32 33 Eigenvalues --- -0.06049 -0.00266 0.00044 0.00247 0.00441 Eigenvalues --- 0.00601 0.00647 0.00752 0.00832 0.00920 Eigenvalues --- 0.01074 0.01339 0.01458 0.01523 0.01728 Eigenvalues --- 0.01848 0.01952 0.02026 0.02062 0.02210 Eigenvalues --- 0.02277 0.02508 0.02683 0.03065 0.03140 Eigenvalues --- 0.03595 0.03943 0.04325 0.04811 0.05163 Eigenvalues --- 0.05512 0.06180 0.07748 0.09168 0.09503 Eigenvalues --- 0.11126 0.11327 0.11450 0.11599 0.14222 Eigenvalues --- 0.16637 0.19102 0.19882 0.21718 0.24766 Eigenvalues --- 0.25252 0.27455 0.27870 0.28585 0.29240 Eigenvalues --- 0.31852 0.34665 0.35389 0.35825 0.37767 Eigenvalues --- 0.41298 0.41336 0.42191 0.51996 0.54776 Eigenvalues --- 0.60067 0.93185 0.942521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43761 0.40444 0.28650 0.18338 0.16428 R17 R22 D35 D7 D24 1 0.14220 0.13473 -0.13406 -0.12449 0.12430 RFO step: Lambda0=2.483700282D-06 Lambda=-2.82253686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.01331224 RMS(Int)= 0.00037136 Iteration 2 RMS(Cart)= 0.00020437 RMS(Int)= 0.00015959 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 -0.00004 0.00000 0.00010 0.00010 2.08021 R2 2.64279 -0.00128 0.00000 -0.00229 -0.00229 2.64050 R3 2.63132 0.00076 0.00000 0.00395 0.00391 2.63524 R4 2.07958 -0.00003 0.00000 0.00000 0.00000 2.07958 R5 2.63393 -0.00048 0.00000 -0.00254 -0.00250 2.63143 R6 2.08229 -0.00019 0.00000 -0.00028 -0.00032 2.08196 R7 4.09421 0.00006 0.00000 0.03226 0.03209 4.12631 R8 2.81597 0.00033 0.00000 -0.00137 -0.00114 2.81483 R9 4.83050 0.00026 0.00000 0.02256 0.02286 4.85335 R10 2.08425 -0.00027 0.00000 0.00072 0.00074 2.08499 R11 4.08288 -0.00039 0.00000 -0.03596 -0.03612 4.04676 R12 2.82360 -0.00184 0.00000 -0.00458 -0.00433 2.81928 R13 4.85164 -0.00013 0.00000 -0.03023 -0.03023 4.82141 R14 2.06630 -0.00025 0.00000 0.00112 0.00112 2.06742 R15 2.67098 -0.00306 0.00000 -0.00954 -0.00977 2.66122 R16 2.81589 -0.00083 0.00000 -0.00215 -0.00215 2.81374 R17 5.20870 -0.00017 0.00000 -0.01414 -0.01433 5.19436 R18 5.38997 0.00048 0.00000 -0.06728 -0.06719 5.32278 R19 4.26403 -0.00084 0.00000 0.00240 0.00241 4.26644 R20 2.06536 0.00003 0.00000 0.00099 0.00099 2.06635 R21 2.81661 -0.00072 0.00000 0.00135 0.00136 2.81797 R22 5.11442 -0.00050 0.00000 0.00810 0.00792 5.12234 R23 4.92308 -0.00061 0.00000 0.04507 0.04499 4.96806 R24 2.30661 0.00032 0.00000 0.00029 0.00029 2.30690 R25 2.66217 -0.00101 0.00000 -0.00030 -0.00032 2.66184 R26 2.30608 0.00021 0.00000 0.00061 0.00061 2.30669 R27 2.66373 -0.00167 0.00000 -0.00599 -0.00602 2.65771 R28 2.12943 0.00029 0.00000 -0.00081 -0.00081 2.12862 R29 2.10714 0.00266 0.00000 -0.00231 -0.00211 2.10503 R30 2.86950 0.00197 0.00000 0.01502 0.01524 2.88473 R31 2.12636 -0.00028 0.00000 -0.00010 -0.00010 2.12626 R32 2.14255 -0.00442 0.00000 -0.00663 -0.00658 2.13597 A1 2.09946 -0.00032 0.00000 0.00006 0.00005 2.09951 A2 2.10497 -0.00018 0.00000 -0.00125 -0.00126 2.10371 A3 2.06544 0.00048 0.00000 0.00161 0.00164 2.06708 A4 2.10024 0.00017 0.00000 0.00091 0.00087 2.10111 A5 2.06105 -0.00040 0.00000 -0.00160 -0.00150 2.05955 A6 2.11004 0.00021 0.00000 0.00065 0.00060 2.11064 A7 2.10018 0.00006 0.00000 -0.00103 -0.00127 2.09891 A8 1.69544 -0.00015 0.00000 0.00113 0.00088 1.69632 A9 2.07055 0.00025 0.00000 0.00717 0.00707 2.07762 A10 2.03748 -0.00024 0.00000 0.00230 0.00240 2.03988 A11 2.09177 -0.00019 0.00000 -0.00189 -0.00205 2.08972 A12 1.67972 -0.00057 0.00000 0.00051 0.00040 1.68013 A13 2.10415 0.00058 0.00000 -0.00136 -0.00153 2.10262 A14 2.02736 -0.00040 0.00000 -0.00392 -0.00380 2.02356 A15 1.55343 0.00007 0.00000 0.00971 0.00965 1.56307 A16 1.88927 0.00028 0.00000 -0.00454 -0.00448 1.88479 A17 1.71190 -0.00044 0.00000 -0.01131 -0.01125 1.70065 A18 0.84535 0.00050 0.00000 0.00754 0.00741 0.85276 A19 1.32147 0.00014 0.00000 0.01723 0.01730 1.33878 A20 2.32844 0.00021 0.00000 -0.00762 -0.00773 2.32071 A21 1.51150 -0.00037 0.00000 -0.01547 -0.01551 1.49599 A22 0.85762 -0.00003 0.00000 0.00015 0.00018 0.85780 A23 0.94306 0.00016 0.00000 0.00571 0.00569 0.94875 A24 2.20254 -0.00027 0.00000 -0.00158 -0.00164 2.20090 A25 2.11081 0.00011 0.00000 0.00294 0.00294 2.11375 A26 1.29023 -0.00015 0.00000 -0.00316 -0.00318 1.28705 A27 0.89630 -0.00065 0.00000 -0.00755 -0.00749 0.88880 A28 1.86545 0.00019 0.00000 0.00088 0.00090 1.86635 A29 1.63736 0.00026 0.00000 0.00550 0.00562 1.64298 A30 1.81905 0.00043 0.00000 0.01046 0.01062 1.82967 A31 2.27909 -0.00032 0.00000 -0.00822 -0.00830 2.27079 A32 2.45053 -0.00027 0.00000 -0.01137 -0.01158 2.43895 A33 1.86032 0.00025 0.00000 0.00509 0.00497 1.86529 A34 1.53905 -0.00019 0.00000 -0.00015 -0.00015 1.53890 A35 1.78739 0.00012 0.00000 -0.00351 -0.00345 1.78394 A36 0.92677 -0.00127 0.00000 -0.00958 -0.00964 0.91713 A37 2.29790 0.00019 0.00000 0.00750 0.00733 2.30522 A38 1.25680 -0.00001 0.00000 -0.00813 -0.00809 1.24870 A39 1.63537 -0.00003 0.00000 0.00161 0.00168 1.63705 A40 0.86500 -0.00046 0.00000 -0.00026 -0.00019 0.86481 A41 1.03223 -0.00123 0.00000 -0.01054 -0.01046 1.02178 A42 2.20378 -0.00006 0.00000 0.00121 0.00122 2.20500 A43 1.86563 -0.00002 0.00000 0.00065 0.00064 1.86627 A44 1.53717 0.00070 0.00000 -0.00108 -0.00114 1.53603 A45 1.62237 0.00097 0.00000 0.00035 0.00026 1.62262 A46 2.09635 0.00000 0.00000 -0.00285 -0.00282 2.09353 A47 1.33998 -0.00040 0.00000 0.01028 0.01033 1.35031 A48 0.96459 0.00003 0.00000 0.01138 0.01149 0.97608 A49 2.36155 -0.00017 0.00000 -0.00808 -0.00812 2.35343 A50 2.66758 -0.00126 0.00000 -0.00906 -0.00911 2.65847 A51 2.35079 -0.00021 0.00000 0.00162 0.00161 2.35240 A52 1.90497 0.00007 0.00000 -0.00085 -0.00087 1.90410 A53 2.02739 0.00014 0.00000 -0.00069 -0.00070 2.02669 A54 2.35163 -0.00019 0.00000 -0.00173 -0.00173 2.34991 A55 1.90410 0.00033 0.00000 -0.00078 -0.00078 1.90332 A56 2.02744 -0.00014 0.00000 0.00250 0.00251 2.02995 A57 1.88429 -0.00057 0.00000 -0.00014 -0.00019 1.88409 A58 1.86767 -0.00005 0.00000 0.00186 0.00231 1.86998 A59 1.92915 0.00003 0.00000 -0.00479 -0.00470 1.92445 A60 1.97434 -0.00005 0.00000 0.00152 0.00130 1.97564 A61 2.76461 0.00003 0.00000 0.01643 0.01591 2.78052 A62 1.47055 -0.00029 0.00000 0.00245 0.00231 1.47286 A63 1.86607 -0.00004 0.00000 -0.00624 -0.00570 1.86037 A64 1.89763 0.00039 0.00000 0.00987 0.00887 1.90650 A65 1.92465 -0.00026 0.00000 -0.00223 -0.00213 1.92253 A66 1.98436 -0.00084 0.00000 -0.00365 -0.00380 1.98057 A67 1.88622 0.00037 0.00000 -0.00005 0.00015 1.88637 A68 1.92584 -0.00036 0.00000 -0.00813 -0.00802 1.91782 A69 1.62957 -0.00069 0.00000 -0.00812 -0.00809 1.62148 A70 2.71734 0.00033 0.00000 0.00078 0.00018 2.71752 A71 1.91040 0.00034 0.00000 -0.00131 -0.00149 1.90891 A72 1.89952 0.00108 0.00000 0.01144 0.01150 1.91102 A73 1.85291 -0.00059 0.00000 0.00195 0.00187 1.85478 D1 -0.02706 0.00001 0.00000 0.00012 0.00015 -0.02692 D2 -3.00526 0.00013 0.00000 0.00028 0.00027 -3.00499 D3 2.94097 -0.00006 0.00000 0.00279 0.00282 2.94379 D4 -0.03723 0.00006 0.00000 0.00295 0.00294 -0.03429 D5 0.01211 0.00008 0.00000 -0.00914 -0.00910 0.00300 D6 1.81990 -0.00007 0.00000 -0.00799 -0.00798 1.81192 D7 -2.75070 0.00019 0.00000 0.01346 0.01344 -2.73726 D8 -2.95536 0.00017 0.00000 -0.01195 -0.01192 -2.96728 D9 -1.14756 0.00002 0.00000 -0.01080 -0.01080 -1.15836 D10 0.56502 0.00028 0.00000 0.01065 0.01062 0.57564 D11 2.95232 -0.00010 0.00000 -0.01934 -0.01928 2.93304 D12 1.15316 -0.00023 0.00000 -0.01539 -0.01543 1.13773 D13 -0.60861 0.00003 0.00000 0.00368 0.00382 -0.60479 D14 -0.02492 0.00003 0.00000 -0.01920 -0.01918 -0.04410 D15 -1.82407 -0.00010 0.00000 -0.01525 -0.01533 -1.83941 D16 2.69734 0.00016 0.00000 0.00381 0.00392 2.70125 D17 3.12884 0.00015 0.00000 0.01776 0.01781 -3.13654 D18 -0.91965 -0.00004 0.00000 0.01892 0.01888 -0.90078 D19 1.01479 0.00006 0.00000 0.01401 0.01413 1.02893 D20 -2.54390 -0.00052 0.00000 -0.00145 -0.00143 -2.54534 D21 -1.38694 -0.00033 0.00000 -0.03878 -0.03795 -1.42488 D22 2.87037 -0.00027 0.00000 -0.02991 -0.03002 2.84035 D23 0.70246 0.00009 0.00000 -0.02441 -0.02458 0.67789 D24 1.35022 -0.00014 0.00000 -0.01744 -0.01654 1.33367 D25 -0.67566 -0.00008 0.00000 -0.00857 -0.00862 -0.68428 D26 -2.84357 0.00027 0.00000 -0.00306 -0.00318 -2.84674 D27 1.08754 -0.00001 0.00000 0.01770 0.01775 1.10528 D28 -2.97119 -0.00009 0.00000 0.01989 0.01994 -2.95125 D29 -0.86873 -0.00013 0.00000 0.01660 0.01669 -0.85205 D30 2.50128 0.00053 0.00000 0.01002 0.00990 2.51119 D31 -0.42145 0.00007 0.00000 -0.02962 -0.02951 -0.45097 D32 1.70308 0.00023 0.00000 -0.03371 -0.03377 1.66931 D33 -2.56117 -0.00046 0.00000 -0.03579 -0.03576 -2.59692 D34 3.08555 0.00015 0.00000 -0.00822 -0.00813 3.07742 D35 -1.07310 0.00030 0.00000 -0.01231 -0.01239 -1.08548 D36 0.94584 -0.00039 0.00000 -0.01439 -0.01438 0.93146 D37 -0.09774 -0.00041 0.00000 -0.02109 -0.02104 -0.11879 D38 -0.13568 -0.00024 0.00000 -0.03073 -0.03073 -0.16641 D39 -1.84696 -0.00033 0.00000 -0.02549 -0.02537 -1.87234 D40 1.80387 -0.00017 0.00000 -0.02261 -0.02255 1.78132 D41 -0.58987 -0.00027 0.00000 -0.01361 -0.01348 -0.60335 D42 -1.01001 0.00065 0.00000 -0.01024 -0.01009 -1.02010 D43 -0.15217 -0.00035 0.00000 -0.03252 -0.03245 -0.18461 D44 -0.19011 -0.00018 0.00000 -0.04217 -0.04213 -0.23224 D45 -1.90139 -0.00026 0.00000 -0.03693 -0.03677 -1.93816 D46 1.74944 -0.00011 0.00000 -0.03405 -0.03395 1.71549 D47 -0.64429 -0.00021 0.00000 -0.02505 -0.02488 -0.66917 D48 -1.06443 0.00072 0.00000 -0.02168 -0.02149 -1.08593 D49 1.69344 -0.00021 0.00000 -0.01263 -0.01267 1.68078 D50 1.65550 -0.00005 0.00000 -0.02228 -0.02236 1.63315 D51 -0.05578 -0.00013 0.00000 -0.01703 -0.01700 -0.07277 D52 -2.68813 0.00002 0.00000 -0.01416 -0.01417 -2.70231 D53 1.20132 -0.00008 0.00000 -0.00515 -0.00510 1.19621 D54 0.78118 0.00085 0.00000 -0.00178 -0.00172 0.77946 D55 -1.92619 -0.00010 0.00000 -0.00690 -0.00698 -1.93317 D56 -1.96413 0.00006 0.00000 -0.01654 -0.01667 -1.98080 D57 2.60777 -0.00002 0.00000 -0.01130 -0.01131 2.59646 D58 -0.02459 0.00013 0.00000 -0.00842 -0.00848 -0.03307 D59 -2.41832 0.00003 0.00000 0.00058 0.00059 -2.41773 D60 -2.83846 0.00096 0.00000 0.00395 0.00397 -2.83449 D61 0.42222 -0.00026 0.00000 -0.01303 -0.01313 0.40909 D62 0.38428 -0.00010 0.00000 -0.02267 -0.02282 0.36146 D63 -1.32701 -0.00018 0.00000 -0.01743 -0.01745 -1.34446 D64 2.32382 -0.00003 0.00000 -0.01455 -0.01463 2.30919 D65 -0.06991 -0.00013 0.00000 -0.00555 -0.00556 -0.07547 D66 -0.49005 0.00080 0.00000 -0.00218 -0.00218 -0.49223 D67 0.78230 0.00023 0.00000 -0.01111 -0.01130 0.77101 D68 0.74436 0.00040 0.00000 -0.02075 -0.02098 0.72338 D69 -0.96692 0.00031 0.00000 -0.01551 -0.01562 -0.98254 D70 2.68391 0.00046 0.00000 -0.01263 -0.01280 2.67111 D71 0.29018 0.00036 0.00000 -0.00363 -0.00373 0.28644 D72 -0.12997 0.00129 0.00000 -0.00026 -0.00034 -0.13031 D73 1.21876 0.00001 0.00000 0.00291 0.00283 1.22160 D74 -1.93329 -0.00008 0.00000 0.01229 0.01222 -1.92106 D75 0.82430 0.00007 0.00000 0.00753 0.00755 0.83185 D76 -2.32775 -0.00002 0.00000 0.01691 0.01694 -2.31081 D77 -0.41677 0.00018 0.00000 -0.00218 -0.00219 -0.41896 D78 2.71436 0.00009 0.00000 0.00720 0.00720 2.72156 D79 -3.11072 0.00020 0.00000 -0.00610 -0.00605 -3.11677 D80 0.02041 0.00011 0.00000 0.00328 0.00334 0.02375 D81 1.24252 -0.00017 0.00000 -0.00976 -0.00983 1.23269 D82 -1.90953 -0.00026 0.00000 -0.00037 -0.00044 -1.90997 D83 0.72315 -0.00077 0.00000 -0.01214 -0.01207 0.71108 D84 -2.42890 -0.00086 0.00000 -0.00276 -0.00268 -2.43159 D85 0.47521 -0.00026 0.00000 -0.08447 -0.08484 0.39037 D86 2.71792 0.00017 0.00000 -0.01327 -0.01332 2.70460 D87 1.95564 0.00005 0.00000 -0.05876 -0.05900 1.89664 D88 -2.08484 0.00049 0.00000 0.01243 0.01253 -2.07232 D89 -2.11732 -0.00029 0.00000 -0.06171 -0.06205 -2.17936 D90 0.12539 0.00014 0.00000 0.00949 0.00947 0.13486 D91 -0.09056 0.00007 0.00000 -0.05911 -0.05939 -0.14994 D92 2.15215 0.00051 0.00000 0.01208 0.01214 2.16429 D93 -1.17296 -0.00002 0.00000 0.01491 0.01485 -1.15811 D94 1.97354 0.00001 0.00000 0.01539 0.01534 1.98887 D95 -0.75675 -0.00014 0.00000 0.01998 0.01990 -0.73686 D96 2.38974 -0.00012 0.00000 0.02046 0.02038 2.41012 D97 -3.12527 -0.00034 0.00000 0.01051 0.01056 -3.11471 D98 0.02122 -0.00031 0.00000 0.01099 0.01105 0.03227 D99 0.48800 -0.00018 0.00000 0.01184 0.01184 0.49985 D100 -2.64869 -0.00015 0.00000 0.01232 0.01233 -2.63636 D101 -1.29456 0.00063 0.00000 0.00486 0.00483 -1.28972 D102 1.85193 0.00065 0.00000 0.00534 0.00532 1.85725 D103 -0.76502 -0.00027 0.00000 -0.00807 -0.00797 -0.77299 D104 2.38147 -0.00025 0.00000 -0.00758 -0.00748 2.37399 D105 -2.56929 0.00028 0.00000 -0.01082 -0.01084 -2.58012 D106 0.22677 0.00005 0.00000 -0.06914 -0.06917 0.15760 D107 0.12708 0.00014 0.00000 0.00900 0.00894 0.13601 D108 2.92314 -0.00008 0.00000 -0.04933 -0.04940 2.87374 D109 2.36143 -0.00006 0.00000 0.00830 0.00828 2.36971 D110 -1.12570 -0.00028 0.00000 -0.05002 -0.05005 -1.17575 D111 -1.83286 -0.00053 0.00000 0.01226 0.01225 -1.82062 D112 0.96320 -0.00075 0.00000 -0.04606 -0.04609 0.91711 D113 -0.00706 -0.00030 0.00000 0.00365 0.00364 -0.00342 D114 3.12625 -0.00037 0.00000 0.01110 0.01108 3.13733 D115 -0.00838 0.00038 0.00000 -0.00889 -0.00891 -0.01728 D116 3.13709 0.00040 0.00000 -0.00850 -0.00851 3.12858 D117 -0.18711 0.00008 0.00000 0.03625 0.03623 -0.15087 D118 0.69503 -0.00008 0.00000 0.01583 0.01581 0.71084 D119 -2.29815 -0.00008 0.00000 0.03972 0.03966 -2.25850 D120 1.96702 -0.00016 0.00000 0.03175 0.03180 1.99882 D121 -0.94746 0.00016 0.00000 0.01589 0.01593 -0.93153 D122 -0.06533 0.00000 0.00000 -0.00453 -0.00449 -0.06982 D123 -3.05851 0.00000 0.00000 0.01936 0.01935 -3.03915 D124 1.20667 -0.00008 0.00000 0.01139 0.01149 1.21816 D125 1.88503 0.00025 0.00000 0.04616 0.04599 1.93101 D126 2.76716 0.00009 0.00000 0.02574 0.02556 2.79273 D127 -0.22602 0.00009 0.00000 0.04963 0.04941 -0.17661 D128 -2.24403 0.00001 0.00000 0.04166 0.04155 -2.20248 D129 -2.35747 0.00028 0.00000 0.04314 0.04308 -2.31439 D130 -1.47534 0.00012 0.00000 0.02272 0.02266 -1.45268 D131 1.81467 0.00012 0.00000 0.04662 0.04650 1.86117 D132 -0.20334 0.00004 0.00000 0.03865 0.03865 -0.16470 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.073037 0.001800 NO RMS Displacement 0.013418 0.001200 NO Predicted change in Energy=-4.510823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033943 0.772566 -0.342148 2 1 0 1.488766 1.356457 -1.156988 3 6 0 1.083769 -0.623687 -0.362676 4 1 0 1.555363 -1.151505 -1.205309 5 6 0 0.353943 -1.318162 0.598624 6 1 0 0.204483 -2.405575 0.503763 7 6 0 0.226329 1.394258 0.609646 8 1 0 0.039425 2.479646 0.543815 9 6 0 -1.632099 -0.704374 -0.069792 10 1 0 -2.076545 -1.291084 0.739616 11 6 0 -1.639982 0.699701 -0.177936 12 1 0 -2.144113 1.398565 0.495193 13 6 0 -1.545365 -1.245501 -1.454236 14 6 0 -1.510940 1.024283 -1.627655 15 8 0 -1.441421 2.058604 -2.272117 16 8 0 -1.527036 -2.365172 -1.940294 17 8 0 -1.471149 -0.173035 -2.364413 18 6 0 0.217823 -0.736239 1.963021 19 1 0 1.158314 -0.991243 2.528058 20 1 0 -0.622691 -1.223350 2.508099 21 6 0 0.031350 0.778840 1.954636 22 1 0 0.767184 1.249384 2.663963 23 1 0 -0.996594 1.034537 2.349019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100798 0.000000 3 C 1.397293 2.171618 0.000000 4 H 2.172320 2.509310 1.100465 0.000000 5 C 2.391358 3.394639 1.392493 2.173789 0.000000 6 H 3.391777 4.308174 2.167714 2.513662 1.101728 7 C 1.394508 2.171675 2.398482 3.397249 2.715442 8 H 2.165207 2.500975 3.397508 4.306130 3.811203 9 C 3.059952 3.894716 2.732806 3.413098 2.183547 10 H 3.886386 4.828873 3.412924 4.122253 2.434725 11 C 2.679953 3.343492 3.033860 3.833104 2.941183 12 H 3.345602 3.991151 3.904442 4.804236 3.692098 13 C 3.458636 4.008054 2.913846 3.112124 2.797657 14 C 2.862223 3.054522 3.323927 3.783469 3.731107 15 O 3.392064 3.212868 4.149365 4.519246 4.781948 16 O 4.354088 4.853777 3.512542 3.393284 3.328727 17 O 3.355474 3.543772 3.276834 3.385365 3.663587 18 C 2.873385 3.965996 2.484230 3.464069 1.489544 19 H 3.371138 4.381833 2.914962 3.757841 2.115799 20 H 3.853832 4.954443 3.393074 4.305633 2.146834 21 C 2.506082 3.484236 2.905960 4.004260 2.517986 22 H 3.055359 3.889963 3.573397 4.621338 3.320947 23 H 3.381433 4.309609 3.798803 4.891269 3.228471 6 7 8 9 10 6 H 0.000000 7 C 3.801371 0.000000 8 H 4.888173 1.103329 0.000000 9 C 2.568284 2.884380 3.648080 0.000000 10 H 2.549668 3.539941 4.328287 1.094030 0.000000 11 C 3.675528 2.141451 2.551379 1.408256 2.235109 12 H 4.470734 2.373207 2.436994 2.236900 2.701577 13 C 2.870802 3.790361 4.514476 1.488968 2.257702 14 C 4.387431 2.856659 3.039243 2.330209 3.359287 15 O 5.508485 3.395188 3.209308 3.538451 4.549101 16 O 2.995531 4.869271 5.665409 2.503611 2.938970 17 O 4.002301 3.766014 4.216200 2.360829 3.354331 18 C 2.217272 2.524027 3.519643 2.748738 2.658703 19 H 2.647243 3.199925 4.151651 3.823287 3.708469 20 H 2.469663 3.343177 4.243699 2.816693 2.290373 21 C 3.503642 1.491896 2.209801 3.010863 3.194383 22 H 4.282736 2.129257 2.556991 4.128819 4.271286 23 H 4.084351 2.156469 2.533858 3.046035 3.027373 11 12 13 14 15 11 C 0.000000 12 H 1.093463 0.000000 13 C 2.328456 3.339141 0.000000 14 C 1.491205 2.246660 2.276660 0.000000 15 O 2.504324 2.930432 3.405414 1.220648 0.000000 16 O 3.537246 4.525273 1.220758 3.403882 4.437029 17 O 2.360266 3.331689 1.408586 1.406402 2.233744 18 C 3.177588 3.505803 3.878895 4.356721 5.338598 19 H 4.244073 4.555190 4.820083 5.334531 6.253149 20 H 3.456557 3.638812 4.068404 4.790125 5.855937 21 C 2.710623 2.691965 4.266661 3.907904 4.655351 22 H 3.764704 3.633383 5.341527 4.864001 5.467875 23 H 2.628986 2.210428 4.468163 4.009813 4.754102 16 17 18 19 20 16 O 0.000000 17 O 2.233487 0.000000 18 C 4.575350 4.679371 0.000000 19 H 5.391193 5.614251 1.126418 0.000000 20 H 4.680790 5.056126 1.113935 1.796177 0.000000 21 C 5.242506 4.670948 1.526534 2.175329 2.177810 22 H 6.287102 5.684891 2.176193 2.278566 2.840856 23 H 5.498873 4.888750 2.181616 2.963016 2.294158 21 22 23 21 C 0.000000 22 H 1.125171 0.000000 23 H 1.130304 1.804512 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 0.870579 -0.822153 1.374108 2 1 0 0.409127 -1.460539 2.143057 3 6 0 0.810652 0.569483 1.484490 4 1 0 0.280349 1.038714 2.326881 5 6 0 1.260674 1.330652 0.408786 6 1 0 1.053538 2.411987 0.368618 7 6 0 1.336915 -1.374183 0.181445 8 1 0 1.240016 -2.459144 0.005936 9 6 0 -0.260250 0.701910 -1.026259 10 1 0 0.201385 1.342647 -1.783393 11 6 0 -0.291747 -0.705945 -1.037871 12 1 0 0.083002 -1.355873 -1.833370 13 6 0 -1.451127 1.156018 -0.256439 14 6 0 -1.477852 -1.120381 -0.234696 15 8 0 -1.956953 -2.193054 0.096692 16 8 0 -1.919266 2.243468 0.041135 17 8 0 -2.157870 0.028926 0.206477 18 6 0 2.411956 0.835217 -0.396097 19 1 0 3.350616 1.112608 0.161387 20 1 0 2.454919 1.365295 -1.374884 21 6 0 2.385767 -0.675078 -0.616626 22 1 0 3.385054 -1.110410 -0.337483 23 1 0 2.241299 -0.893248 -1.716225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579827 0.8609793 0.6532031 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.8675451507 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=895364. SCF Done: E(RAM1) = -0.508474390081E-01 A.U. after 14 cycles Convg = 0.8885D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305427 0.000309018 0.000241424 2 1 -0.000111812 0.000007126 -0.000056964 3 6 -0.000144762 0.000457510 -0.000189821 4 1 -0.000094345 0.000036742 -0.000063376 5 6 -0.000938743 0.000201633 -0.000530224 6 1 0.000295752 -0.000168286 0.000310520 7 6 0.001098771 -0.000212689 0.000486519 8 1 -0.000051414 -0.000481481 -0.000081745 9 6 -0.000180826 -0.001183997 -0.001307380 10 1 0.001042947 0.000461324 -0.001149720 11 6 0.000146667 0.000591569 0.000959510 12 1 -0.000339655 -0.000168255 0.000291385 13 6 0.000512298 -0.001411966 0.001729819 14 6 -0.000658617 0.001541681 0.000220063 15 8 -0.000459382 -0.000055862 -0.000018017 16 8 -0.000260506 -0.000152598 0.000088696 17 8 0.000536903 -0.000191491 -0.001001566 18 6 0.002316949 0.004163052 -0.002142828 19 1 0.000038766 0.000362156 0.000267635 20 1 -0.004044930 -0.001574602 0.002448274 21 6 -0.003467970 -0.001387638 0.001412824 22 1 0.000271201 -0.000571134 -0.000509373 23 1 0.004187281 -0.000571811 -0.001405654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187281 RMS 0.001259738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003485331 RMS 0.000447782 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 Eigenvalues --- -0.06082 -0.00100 0.00047 0.00224 0.00472 Eigenvalues --- 0.00605 0.00723 0.00763 0.00855 0.00927 Eigenvalues --- 0.01082 0.01342 0.01459 0.01538 0.01734 Eigenvalues --- 0.01851 0.01969 0.02027 0.02063 0.02226 Eigenvalues --- 0.02315 0.02523 0.02706 0.03080 0.03149 Eigenvalues --- 0.03701 0.03981 0.04380 0.04843 0.05166 Eigenvalues --- 0.05509 0.06199 0.07754 0.09177 0.09526 Eigenvalues --- 0.11123 0.11330 0.11451 0.11602 0.14303 Eigenvalues --- 0.16841 0.19130 0.19944 0.21754 0.24808 Eigenvalues --- 0.25258 0.27465 0.27997 0.28580 0.29274 Eigenvalues --- 0.31871 0.34658 0.35389 0.35826 0.37797 Eigenvalues --- 0.41301 0.41341 0.42223 0.52008 0.54793 Eigenvalues --- 0.60065 0.93186 0.942531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44311 0.39781 0.29024 0.17913 0.16553 R17 R22 D35 D24 D7 1 0.14389 0.13369 -0.13017 0.13010 -0.12539 RFO step: Lambda0=7.665708150D-06 Lambda=-1.01354584D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.01524048 RMS(Int)= 0.00032750 Iteration 2 RMS(Cart)= 0.00020411 RMS(Int)= 0.00014591 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08021 0.00000 0.00000 -0.00029 -0.00029 2.07991 R2 2.64050 -0.00030 0.00000 0.00240 0.00246 2.64296 R3 2.63524 -0.00041 0.00000 -0.00352 -0.00354 2.63170 R4 2.07958 -0.00001 0.00000 0.00024 0.00024 2.07982 R5 2.63143 0.00025 0.00000 -0.00060 -0.00054 2.63089 R6 2.08196 0.00028 0.00000 0.00110 0.00110 2.08306 R7 4.12631 -0.00036 0.00000 -0.01134 -0.01133 4.11497 R8 2.81483 0.00036 0.00000 0.00043 0.00050 2.81534 R9 4.85335 -0.00023 0.00000 0.00032 0.00062 4.85397 R10 2.08499 -0.00032 0.00000 -0.00154 -0.00150 2.08348 R11 4.04676 0.00026 0.00000 0.02789 0.02774 4.07450 R12 2.81928 -0.00005 0.00000 -0.00070 -0.00074 2.81854 R13 4.82141 0.00001 0.00000 0.02992 0.02991 4.85132 R14 2.06742 -0.00078 0.00000 -0.00114 -0.00117 2.06624 R15 2.66122 0.00041 0.00000 0.00128 0.00111 2.66233 R16 2.81374 -0.00013 0.00000 0.00069 0.00070 2.81444 R17 5.19436 -0.00019 0.00000 -0.03813 -0.03818 5.15618 R18 5.32278 0.00029 0.00000 -0.08134 -0.08131 5.24147 R19 4.26644 -0.00090 0.00000 -0.00005 0.00000 4.26644 R20 2.06635 0.00023 0.00000 0.00170 0.00170 2.06804 R21 2.81797 0.00022 0.00000 -0.00170 -0.00173 2.81624 R22 5.12234 -0.00009 0.00000 0.02361 0.02342 5.14576 R23 4.96806 -0.00037 0.00000 0.04885 0.04884 5.01691 R24 2.30690 0.00010 0.00000 0.00021 0.00021 2.30711 R25 2.66184 0.00117 0.00000 0.00138 0.00138 2.66322 R26 2.30669 -0.00006 0.00000 -0.00114 -0.00114 2.30555 R27 2.65771 0.00129 0.00000 0.01047 0.01042 2.66813 R28 2.12862 0.00008 0.00000 -0.00061 -0.00061 2.12801 R29 2.10503 0.00349 0.00000 0.00748 0.00747 2.11250 R30 2.88473 -0.00243 0.00000 -0.01688 -0.01676 2.86797 R31 2.12626 -0.00038 0.00000 0.00087 0.00087 2.12714 R32 2.13597 -0.00293 0.00000 -0.00291 -0.00288 2.13309 A1 2.09951 0.00013 0.00000 0.00080 0.00083 2.10033 A2 2.10371 0.00010 0.00000 0.00300 0.00302 2.10673 A3 2.06708 -0.00023 0.00000 -0.00407 -0.00413 2.06295 A4 2.10111 0.00006 0.00000 -0.00147 -0.00148 2.09963 A5 2.05955 -0.00007 0.00000 0.00307 0.00309 2.06264 A6 2.11064 0.00003 0.00000 -0.00132 -0.00133 2.10931 A7 2.09891 0.00011 0.00000 -0.00437 -0.00441 2.09451 A8 1.69632 0.00020 0.00000 0.00446 0.00430 1.70062 A9 2.07762 -0.00027 0.00000 0.00543 0.00535 2.08297 A10 2.03988 0.00011 0.00000 -0.00006 0.00007 2.03995 A11 2.08972 -0.00023 0.00000 0.00509 0.00521 2.09493 A12 1.68013 0.00003 0.00000 -0.01244 -0.01250 1.66763 A13 2.10262 0.00026 0.00000 0.00338 0.00339 2.10601 A14 2.02356 0.00002 0.00000 -0.00488 -0.00503 2.01853 A15 1.56307 0.00012 0.00000 -0.00501 -0.00503 1.55804 A16 1.88479 -0.00040 0.00000 -0.00070 -0.00074 1.88405 A17 1.70065 -0.00009 0.00000 0.00145 0.00157 1.70222 A18 0.85276 0.00066 0.00000 0.01391 0.01392 0.86668 A19 1.33878 0.00006 0.00000 0.00456 0.00464 1.34342 A20 2.32071 -0.00030 0.00000 -0.00228 -0.00253 2.31818 A21 1.49599 -0.00015 0.00000 -0.00801 -0.00781 1.48818 A22 0.85780 0.00019 0.00000 0.00428 0.00429 0.86209 A23 0.94875 0.00046 0.00000 0.01250 0.01258 0.96132 A24 2.20090 -0.00005 0.00000 0.00092 0.00097 2.20187 A25 2.11375 -0.00012 0.00000 0.00023 0.00028 2.11404 A26 1.28705 0.00013 0.00000 -0.01950 -0.01953 1.26751 A27 0.88880 -0.00052 0.00000 -0.02623 -0.02625 0.86255 A28 1.86635 0.00033 0.00000 0.00115 0.00101 1.86736 A29 1.64298 -0.00052 0.00000 0.00880 0.00890 1.65188 A30 1.82967 -0.00023 0.00000 0.01282 0.01293 1.84260 A31 2.27079 0.00002 0.00000 0.00727 0.00717 2.27796 A32 2.43895 0.00022 0.00000 0.00067 0.00031 2.43925 A33 1.86529 0.00003 0.00000 -0.00343 -0.00359 1.86170 A34 1.53890 0.00009 0.00000 0.00487 0.00490 1.54380 A35 1.78394 0.00013 0.00000 0.01341 0.01345 1.79739 A36 0.91713 -0.00054 0.00000 -0.00931 -0.00926 0.90787 A37 2.30522 -0.00005 0.00000 -0.00821 -0.00855 2.29667 A38 1.24870 0.00020 0.00000 -0.00076 -0.00066 1.24804 A39 1.63705 0.00004 0.00000 0.02199 0.02203 1.65908 A40 0.86481 -0.00005 0.00000 -0.00667 -0.00666 0.85815 A41 1.02178 -0.00040 0.00000 -0.01358 -0.01355 1.00823 A42 2.20500 -0.00035 0.00000 -0.00634 -0.00635 2.19866 A43 1.86627 0.00029 0.00000 0.00246 0.00258 1.86885 A44 1.53603 -0.00003 0.00000 -0.01185 -0.01192 1.52411 A45 1.62262 -0.00009 0.00000 -0.01241 -0.01253 1.61010 A46 2.09353 -0.00008 0.00000 -0.00364 -0.00384 2.08968 A47 1.35031 -0.00003 0.00000 0.01468 0.01469 1.36500 A48 0.97608 0.00036 0.00000 0.01632 0.01636 0.99244 A49 2.35343 0.00017 0.00000 0.00801 0.00798 2.36141 A50 2.65847 -0.00036 0.00000 0.00810 0.00810 2.66657 A51 2.35240 -0.00006 0.00000 -0.00074 -0.00077 2.35163 A52 1.90410 -0.00025 0.00000 -0.00143 -0.00136 1.90274 A53 2.02669 0.00031 0.00000 0.00216 0.00213 2.02882 A54 2.34991 0.00022 0.00000 0.00483 0.00486 2.35477 A55 1.90332 -0.00041 0.00000 -0.00371 -0.00377 1.89955 A56 2.02995 0.00019 0.00000 -0.00112 -0.00109 2.02886 A57 1.88409 0.00006 0.00000 0.00111 0.00105 1.88514 A58 1.86998 0.00019 0.00000 0.00822 0.00868 1.87866 A59 1.92445 -0.00011 0.00000 -0.00246 -0.00246 1.92199 A60 1.97564 0.00037 0.00000 0.00208 0.00189 1.97752 A61 2.78052 0.00013 0.00000 0.01239 0.01184 2.79236 A62 1.47286 0.00046 0.00000 0.01260 0.01251 1.48537 A63 1.86037 0.00019 0.00000 -0.00581 -0.00538 1.85499 A64 1.90650 -0.00050 0.00000 -0.00001 -0.00087 1.90563 A65 1.92253 -0.00015 0.00000 -0.00220 -0.00205 1.92047 A66 1.98057 0.00009 0.00000 0.00509 0.00515 1.98572 A67 1.88637 -0.00002 0.00000 -0.00879 -0.00864 1.87774 A68 1.91782 -0.00002 0.00000 0.00247 0.00237 1.92019 A69 1.62148 0.00008 0.00000 -0.01027 -0.01023 1.61125 A70 2.71752 0.00012 0.00000 0.00600 0.00565 2.72317 A71 1.90891 -0.00019 0.00000 -0.00174 -0.00168 1.90723 A72 1.91102 0.00025 0.00000 -0.00028 -0.00027 1.91075 A73 1.85478 -0.00013 0.00000 0.00301 0.00280 1.85758 D1 -0.02692 0.00017 0.00000 0.00726 0.00727 -0.01964 D2 -3.00499 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-2.54560 D21 -1.42488 0.00018 0.00000 -0.03193 -0.03122 -1.45610 D22 2.84035 -0.00010 0.00000 -0.02834 -0.02839 2.81196 D23 0.67789 -0.00009 0.00000 -0.02510 -0.02519 0.65269 D24 1.33367 0.00007 0.00000 -0.03019 -0.02944 1.30423 D25 -0.68428 -0.00021 0.00000 -0.02660 -0.02660 -0.71088 D26 -2.84674 -0.00020 0.00000 -0.02336 -0.02341 -2.87015 D27 1.10528 0.00037 0.00000 0.02541 0.02550 1.13079 D28 -2.95125 0.00004 0.00000 0.01975 0.01982 -2.93144 D29 -0.85205 -0.00001 0.00000 0.01834 0.01834 -0.83371 D30 2.51119 -0.00001 0.00000 0.00766 0.00764 2.51882 D31 -0.45097 0.00010 0.00000 -0.00379 -0.00373 -0.45470 D32 1.66931 -0.00010 0.00000 -0.00892 -0.00867 1.66065 D33 -2.59692 -0.00028 0.00000 -0.00891 -0.00889 -2.60581 D34 3.07742 0.00003 0.00000 -0.01471 -0.01474 3.06268 D35 -1.08548 -0.00018 0.00000 -0.01984 -0.01967 -1.10516 D36 0.93146 -0.00035 0.00000 -0.01983 -0.01989 0.91157 D37 -0.11879 -0.00005 0.00000 -0.02391 -0.02391 -0.14270 D38 -0.16641 -0.00012 0.00000 -0.03949 -0.03935 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-0.04124 -2.02204 D57 2.59646 0.00009 0.00000 -0.02658 -0.02657 2.56989 D58 -0.03307 0.00036 0.00000 -0.01101 -0.01104 -0.04411 D59 -2.41773 0.00011 0.00000 -0.01551 -0.01554 -2.43327 D60 -2.83449 0.00069 0.00000 -0.01217 -0.01225 -2.84674 D61 0.40909 -0.00003 0.00000 -0.01278 -0.01285 0.39624 D62 0.36146 -0.00010 0.00000 -0.02837 -0.02829 0.33317 D63 -1.34446 -0.00002 0.00000 -0.01363 -0.01363 -1.35809 D64 2.30919 0.00025 0.00000 0.00193 0.00190 2.31109 D65 -0.07547 0.00000 0.00000 -0.00257 -0.00259 -0.07807 D66 -0.49223 0.00059 0.00000 0.00077 0.00070 -0.49153 D67 0.77101 0.00057 0.00000 -0.00669 -0.00673 0.76428 D68 0.72338 0.00050 0.00000 -0.02228 -0.02217 0.70121 D69 -0.98254 0.00058 0.00000 -0.00754 -0.00751 -0.99005 D70 2.67111 0.00085 0.00000 0.00803 0.00802 2.67913 D71 0.28644 0.00060 0.00000 0.00353 0.00353 0.28997 D72 -0.13031 0.00118 0.00000 0.00687 0.00682 -0.12349 D73 1.22160 0.00030 0.00000 0.00797 0.00800 1.22960 D74 -1.92106 0.00012 0.00000 0.00804 0.00806 -1.91301 D75 0.83185 0.00023 0.00000 0.01308 0.01326 0.84512 D76 -2.31081 0.00005 0.00000 0.01315 0.01332 -2.29749 D77 -0.41896 0.00023 0.00000 0.01296 0.01293 -0.40603 D78 2.72156 0.00005 0.00000 0.01303 0.01299 2.73455 D79 -3.11677 -0.00008 0.00000 0.00806 0.00806 -3.10871 D80 0.02375 -0.00027 0.00000 0.00813 0.00812 0.03187 D81 1.23269 0.00032 0.00000 -0.01062 -0.01077 1.22192 D82 -1.90997 0.00014 0.00000 -0.01055 -0.01071 -1.92068 D83 0.71108 -0.00067 0.00000 -0.02742 -0.02744 0.68363 D84 -2.43159 -0.00085 0.00000 -0.02735 -0.02739 -2.45897 D85 0.39037 0.00001 0.00000 -0.08919 -0.08948 0.30089 D86 2.70460 0.00009 0.00000 -0.01653 -0.01645 2.68814 D87 1.89664 -0.00007 0.00000 -0.06754 -0.06782 1.82882 D88 -2.07232 0.00001 0.00000 0.00512 0.00521 -2.06711 D89 -2.17936 0.00002 0.00000 -0.06685 -0.06714 -2.24651 D90 0.13486 0.00010 0.00000 0.00581 0.00589 0.14075 D91 -0.14994 -0.00002 0.00000 -0.05306 -0.05325 -0.20319 D92 2.16429 0.00006 0.00000 0.01960 0.01978 2.18406 D93 -1.15811 -0.00005 0.00000 0.01412 0.01412 -1.14398 D94 1.98887 -0.00018 0.00000 0.01300 0.01298 2.00186 D95 -0.73686 -0.00015 0.00000 0.01443 0.01446 -0.72239 D96 2.41012 -0.00029 0.00000 0.01332 0.01332 2.42345 D97 -3.11471 -0.00023 0.00000 0.01144 0.01148 -3.10322 D98 0.03227 -0.00037 0.00000 0.01033 0.01034 0.04261 D99 0.49985 0.00012 0.00000 0.02692 0.02690 0.52675 D100 -2.63636 -0.00002 0.00000 0.02581 0.02576 -2.61060 D101 -1.28972 0.00013 0.00000 0.00071 0.00071 -1.28902 D102 1.85725 -0.00001 0.00000 -0.00040 -0.00043 1.85682 D103 -0.77299 -0.00050 0.00000 -0.00173 -0.00182 -0.77481 D104 2.37399 -0.00064 0.00000 -0.00284 -0.00296 2.37103 D105 -2.58012 0.00005 0.00000 -0.01480 -0.01493 -2.59505 D106 0.15760 0.00001 0.00000 -0.05218 -0.05245 0.10516 D107 0.13601 0.00011 0.00000 0.00429 0.00431 0.14032 D108 2.87374 0.00007 0.00000 -0.03309 -0.03321 2.84053 D109 2.36971 -0.00024 0.00000 -0.00188 -0.00191 2.36779 D110 -1.17575 -0.00028 0.00000 -0.03926 -0.03943 -1.21519 D111 -1.82062 -0.00034 0.00000 0.01032 0.01036 -1.81026 D112 0.91711 -0.00038 0.00000 -0.02706 -0.02716 0.88995 D113 -0.00342 0.00003 0.00000 -0.00162 -0.00160 -0.00501 D114 3.13733 -0.00011 0.00000 -0.00157 -0.00155 3.13578 D115 -0.01728 0.00020 0.00000 -0.00519 -0.00521 -0.02249 D116 3.12858 0.00009 0.00000 -0.00609 -0.00613 3.12245 D117 -0.15087 -0.00017 0.00000 0.01795 0.01794 -0.13293 D118 0.71084 -0.00003 0.00000 0.01422 0.01408 0.72492 D119 -2.25850 -0.00007 0.00000 0.02702 0.02676 -2.23174 D120 1.99882 0.00005 0.00000 0.02455 0.02450 2.02332 D121 -0.93153 -0.00021 0.00000 0.00110 0.00122 -0.93031 D122 -0.06982 -0.00007 0.00000 -0.00262 -0.00265 -0.07247 D123 -3.03915 -0.00011 0.00000 0.01018 0.01003 -3.02912 D124 1.21816 0.00001 0.00000 0.00770 0.00778 1.22594 D125 1.93101 -0.00004 0.00000 0.02964 0.02955 1.96056 D126 2.79273 0.00011 0.00000 0.02592 0.02568 2.81840 D127 -0.17661 0.00006 0.00000 0.03872 0.03836 -0.13825 D128 -2.20248 0.00019 0.00000 0.03625 0.03610 -2.16638 D129 -2.31439 -0.00019 0.00000 0.02134 0.02136 -2.29303 D130 -1.45268 -0.00004 0.00000 0.01761 0.01750 -1.43518 D131 1.86117 -0.00008 0.00000 0.03041 0.03018 1.89135 D132 -0.16470 0.00004 0.00000 0.02794 0.02792 -0.13678 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.058555 0.001800 NO RMS Displacement 0.015327 0.001200 NO Predicted change in Energy=-2.273055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037820 0.792153 -0.338392 2 1 0 1.486321 1.381647 -1.152493 3 6 0 1.086114 -0.605281 -0.368535 4 1 0 1.556835 -1.126476 -1.215933 5 6 0 0.359573 -1.309037 0.588075 6 1 0 0.222182 -2.397881 0.484972 7 6 0 0.236564 1.402315 0.623444 8 1 0 0.045153 2.487015 0.574801 9 6 0 -1.627359 -0.702220 -0.064302 10 1 0 -2.058410 -1.279288 0.758335 11 6 0 -1.633902 0.701156 -0.188117 12 1 0 -2.150265 1.402555 0.474480 13 6 0 -1.558963 -1.260503 -1.443350 14 6 0 -1.506859 1.013006 -1.639864 15 8 0 -1.427221 2.037801 -2.297099 16 8 0 -1.555935 -2.386391 -1.915462 17 8 0 -1.483242 -0.197742 -2.365836 18 6 0 0.206960 -0.737331 1.955335 19 1 0 1.128330 -1.008338 2.543316 20 1 0 -0.653420 -1.220711 2.480465 21 6 0 0.038038 0.770895 1.960040 22 1 0 0.787055 1.226505 2.666044 23 1 0 -0.982615 1.034066 2.363966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100643 0.000000 3 C 1.398593 2.173163 0.000000 4 H 2.172692 2.509916 1.100593 0.000000 5 C 2.394444 3.396898 1.392206 2.172834 0.000000 6 H 3.394040 4.308615 2.165240 2.508156 1.102310 7 C 1.392637 2.171697 2.395036 3.394290 2.714371 8 H 2.166072 2.506462 3.396436 4.306881 3.809074 9 C 3.067809 3.901495 2.732195 3.412526 2.177549 10 H 3.883339 4.826692 3.407661 4.122024 2.424153 11 C 2.677492 3.335998 3.022883 3.818042 2.935523 12 H 3.346228 3.983998 3.900799 4.795423 3.696610 13 C 3.489644 4.042191 2.929331 3.126960 2.794607 14 C 2.866706 3.054923 3.310384 3.760761 3.720103 15 O 3.385941 3.198341 4.125784 4.481758 4.766360 16 O 4.395209 4.902607 3.542000 3.430169 3.331300 17 O 3.383220 3.575609 3.279770 3.380368 3.654659 18 C 2.879381 3.973088 2.488116 3.468506 1.489811 19 H 3.399147 4.415788 2.939917 3.785436 2.122351 20 H 3.854591 4.954709 3.394338 4.307838 2.148277 21 C 2.506553 3.486890 2.900790 3.999195 2.512328 22 H 3.046011 3.885134 3.557183 4.604219 3.306005 23 H 3.382813 4.310678 3.799166 4.892078 3.231933 6 7 8 9 10 6 H 0.000000 7 C 3.802745 0.000000 8 H 4.888927 1.102533 0.000000 9 C 2.568612 2.894179 3.657453 0.000000 10 H 2.554815 3.532152 4.317834 1.093409 0.000000 11 C 3.674524 2.156131 2.567209 1.408843 2.235651 12 H 4.480170 2.391474 2.450710 2.234680 2.698386 13 C 2.860862 3.819183 4.548628 1.489339 2.257702 14 C 4.374776 2.883340 3.079965 2.332148 3.363061 15 O 5.489601 3.420759 3.258448 3.540219 4.553806 16 O 2.987292 4.900346 5.702191 2.503663 2.937235 17 O 3.984493 3.801803 4.265121 2.360577 3.355741 18 C 2.218022 2.520495 3.511191 2.728533 2.618860 19 H 2.643617 3.208177 4.155215 3.806205 3.662633 20 H 2.476772 3.334796 4.226913 2.773667 2.223322 21 C 3.500125 1.491507 2.205448 3.006921 3.168981 22 H 4.267591 2.122773 2.551980 4.123611 4.244411 23 H 4.093949 2.156716 2.523584 3.053993 3.014464 11 12 13 14 15 11 C 0.000000 12 H 1.094361 0.000000 13 C 2.330093 3.334605 0.000000 14 C 1.490288 2.244141 2.282582 0.000000 15 O 2.505422 2.933936 3.409553 1.220042 0.000000 16 O 3.538750 4.518978 1.220870 3.410904 4.442487 17 O 2.360757 3.327651 1.409317 1.411915 2.237301 18 C 3.170553 3.511204 3.865650 4.350438 5.334332 19 H 4.244176 4.565268 4.814420 5.341259 6.264137 20 H 3.431654 3.625748 4.027147 4.763923 5.834534 21 C 2.723018 2.719293 4.273179 3.924874 4.677100 22 H 3.779321 3.669032 5.345665 4.883490 5.494907 23 H 2.654832 2.251522 4.482509 4.038061 4.788599 16 17 18 19 20 16 O 0.000000 17 O 2.235689 0.000000 18 C 4.561827 4.671237 0.000000 19 H 5.383773 5.619354 1.126095 0.000000 20 H 4.636541 5.022121 1.117887 1.795463 0.000000 21 C 5.246782 4.686763 1.517664 2.166707 2.171509 22 H 6.287513 5.701100 2.167550 2.264079 2.845747 23 H 5.508333 4.913146 2.172537 2.942732 2.281658 21 22 23 21 C 0.000000 22 H 1.125633 0.000000 23 H 1.128782 1.805551 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 0.891714 -0.858014 1.358322 2 1 0 0.438257 -1.521632 2.110254 3 6 0 0.804266 0.530910 1.497271 4 1 0 0.265273 0.970804 2.350082 5 6 0 1.238893 1.326056 0.440352 6 1 0 1.015912 2.405562 0.434656 7 6 0 1.374122 -1.370036 0.156426 8 1 0 1.304063 -2.450675 -0.050673 9 6 0 -0.263290 0.711232 -1.011254 10 1 0 0.206881 1.362787 -1.752846 11 6 0 -0.289056 -0.697095 -1.039355 12 1 0 0.077738 -1.330653 -1.852799 13 6 0 -1.463879 1.153382 -0.248875 14 6 0 -1.471425 -1.129176 -0.241692 15 8 0 -1.942257 -2.205719 0.086751 16 8 0 -1.941602 2.236610 0.049321 17 8 0 -2.165160 0.017425 0.202768 18 6 0 2.388869 0.871395 -0.390537 19 1 0 3.334513 1.169471 0.143315 20 1 0 2.395947 1.414611 -1.367542 21 6 0 2.401939 -0.627385 -0.628847 22 1 0 3.410148 -1.039945 -0.345374 23 1 0 2.270507 -0.834472 -1.730659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567624 0.8586304 0.6514018 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6308785177 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=895364. SCF Done: E(RAM1) = -0.508273265023E-01 A.U. after 14 cycles Convg = 0.9419D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373464 -0.000470126 0.000573530 2 1 -0.000010438 0.000005817 0.000044434 3 6 0.000233834 -0.000136256 0.000321622 4 1 -0.000135174 0.000065653 -0.000036482 5 6 0.000900477 -0.000178054 -0.000732994 6 1 0.000045148 0.000126244 0.000532459 7 6 0.000348742 0.000387170 0.000198173 8 1 -0.000128424 -0.000055147 -0.000589007 9 6 -0.000992494 0.000928197 -0.003013854 10 1 0.000165223 0.000274000 -0.001099800 11 6 -0.001994398 -0.000757215 0.001794704 12 1 0.001360212 -0.000134990 0.000518891 13 6 0.001209738 0.000686833 0.001062765 14 6 -0.000251655 -0.003275473 -0.000972469 15 8 -0.000579854 -0.000157479 -0.000162044 16 8 -0.000260336 0.000427205 0.000117815 17 8 0.000427646 0.001932042 0.001205478 18 6 0.001545174 -0.002129191 -0.000812564 19 1 0.000542216 -0.000299976 -0.000264052 20 1 -0.002382672 -0.001196251 0.001498544 21 6 -0.002888085 0.003871699 0.001162684 22 1 0.000020930 -0.000070426 0.000062299 23 1 0.003197655 0.000155724 -0.001410131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871699 RMS 0.001207126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003071172 RMS 0.000433626 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 33 34 35 Eigenvalues --- -0.06124 -0.00189 0.00111 0.00226 0.00481 Eigenvalues --- 0.00630 0.00738 0.00801 0.00878 0.00928 Eigenvalues --- 0.01089 0.01353 0.01458 0.01539 0.01739 Eigenvalues --- 0.01854 0.01979 0.02028 0.02066 0.02232 Eigenvalues --- 0.02345 0.02525 0.02729 0.03088 0.03167 Eigenvalues --- 0.03801 0.04051 0.04401 0.04877 0.05172 Eigenvalues --- 0.05511 0.06207 0.07759 0.09184 0.09533 Eigenvalues --- 0.11123 0.11335 0.11452 0.11604 0.14336 Eigenvalues --- 0.17128 0.19157 0.19961 0.21763 0.24809 Eigenvalues --- 0.25252 0.27474 0.28072 0.28564 0.29287 Eigenvalues --- 0.31877 0.34656 0.35391 0.35826 0.37815 Eigenvalues --- 0.41305 0.41346 0.42255 0.52009 0.54795 Eigenvalues --- 0.60077 0.93186 0.942581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44364 0.39726 0.29163 0.18246 0.16659 R22 D35 R17 D7 D24 1 0.13943 -0.13288 0.13210 -0.12629 0.12493 RFO step: Lambda0=2.531550479D-05 Lambda=-2.03187461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.01210712 RMS(Int)= 0.00020173 Iteration 2 RMS(Cart)= 0.00016126 RMS(Int)= 0.00009549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 -0.00003 0.00000 0.00019 0.00019 2.08011 R2 2.64296 -0.00003 0.00000 -0.00283 -0.00278 2.64017 R3 2.63170 -0.00019 0.00000 0.00221 0.00221 2.63391 R4 2.07982 -0.00006 0.00000 0.00005 0.00005 2.07987 R5 2.63089 -0.00046 0.00000 -0.00045 -0.00041 2.63048 R6 2.08306 -0.00029 0.00000 -0.00068 -0.00069 2.08237 R7 4.11497 0.00043 0.00000 0.00890 0.00903 4.12400 R8 2.81534 -0.00001 0.00000 0.00081 0.00084 2.81618 R9 4.85397 0.00032 0.00000 0.00888 0.00898 4.86295 R10 2.08348 -0.00002 0.00000 0.00084 0.00084 2.08432 R11 4.07450 0.00006 0.00000 -0.02273 -0.02268 4.05182 R12 2.81854 -0.00041 0.00000 0.00060 0.00061 2.81915 R13 4.85132 0.00018 0.00000 -0.03058 -0.03062 4.82071 R14 2.06624 -0.00039 0.00000 -0.00043 -0.00042 2.06582 R15 2.66233 -0.00098 0.00000 -0.00172 -0.00190 2.66042 R16 2.81444 -0.00073 0.00000 -0.00181 -0.00180 2.81264 R17 5.15618 0.00014 0.00000 -0.00671 -0.00681 5.14936 R18 5.24147 0.00052 0.00000 -0.04570 -0.04586 5.19561 R19 4.26644 -0.00078 0.00000 -0.00246 -0.00247 4.26397 R20 2.06804 -0.00041 0.00000 -0.00129 -0.00129 2.06675 R21 2.81624 -0.00001 0.00000 0.00285 0.00281 2.81905 R22 5.14576 -0.00013 0.00000 0.00566 0.00563 5.15138 R23 5.01691 -0.00023 0.00000 0.04798 0.04788 5.06478 R24 2.30711 -0.00044 0.00000 -0.00058 -0.00058 2.30653 R25 2.66322 -0.00070 0.00000 0.00067 0.00073 2.66395 R26 2.30555 -0.00008 0.00000 0.00112 0.00112 2.30666 R27 2.66813 -0.00274 0.00000 -0.01267 -0.01263 2.65550 R28 2.12801 0.00038 0.00000 -0.00026 -0.00026 2.12775 R29 2.11250 0.00205 0.00000 0.00170 0.00180 2.11430 R30 2.86797 0.00307 0.00000 0.01631 0.01638 2.88435 R31 2.12714 0.00002 0.00000 -0.00021 -0.00021 2.12693 R32 2.13309 -0.00240 0.00000 -0.00360 -0.00329 2.12980 A1 2.10033 -0.00029 0.00000 -0.00040 -0.00035 2.09998 A2 2.10673 -0.00029 0.00000 -0.00153 -0.00147 2.10526 A3 2.06295 0.00055 0.00000 0.00200 0.00189 2.06484 A4 2.09963 -0.00006 0.00000 -0.00041 -0.00038 2.09925 A5 2.06264 0.00000 0.00000 0.00093 0.00087 2.06350 A6 2.10931 0.00002 0.00000 -0.00096 -0.00093 2.10838 A7 2.09451 0.00028 0.00000 -0.00056 -0.00055 2.09395 A8 1.70062 -0.00002 0.00000 0.00339 0.00344 1.70406 A9 2.08297 0.00005 0.00000 0.00113 0.00115 2.08412 A10 2.03995 -0.00030 0.00000 0.00032 0.00031 2.04026 A11 2.09493 -0.00005 0.00000 -0.00179 -0.00172 2.09321 A12 1.66763 -0.00024 0.00000 0.00652 0.00660 1.67423 A13 2.10601 0.00009 0.00000 -0.00665 -0.00674 2.09927 A14 2.01853 0.00001 0.00000 0.00403 0.00398 2.02251 A15 1.55804 0.00001 0.00000 0.00313 0.00311 1.56115 A16 1.88405 0.00004 0.00000 -0.00559 -0.00565 1.87840 A17 1.70222 -0.00019 0.00000 0.00212 0.00220 1.70442 A18 0.86668 0.00031 0.00000 0.00736 0.00735 0.87403 A19 1.34342 -0.00003 0.00000 0.00081 0.00082 1.34424 A20 2.31818 -0.00005 0.00000 -0.00619 -0.00627 2.31191 A21 1.48818 0.00001 0.00000 0.00509 0.00516 1.49334 A22 0.86209 -0.00018 0.00000 0.00013 0.00013 0.86222 A23 0.96132 -0.00001 0.00000 0.00774 0.00777 0.96909 A24 2.20187 0.00010 0.00000 0.00111 0.00114 2.20301 A25 2.11404 0.00017 0.00000 -0.00039 -0.00041 2.11362 A26 1.26751 -0.00004 0.00000 0.00502 0.00499 1.27250 A27 0.86255 -0.00042 0.00000 0.00364 0.00374 0.86630 A28 1.86736 -0.00020 0.00000 -0.00064 -0.00065 1.86671 A29 1.65188 0.00016 0.00000 -0.00778 -0.00781 1.64407 A30 1.84260 0.00035 0.00000 -0.01254 -0.01264 1.82996 A31 2.27796 -0.00020 0.00000 0.00352 0.00360 2.28156 A32 2.43925 -0.00005 0.00000 0.01324 0.01335 2.45260 A33 1.86170 0.00041 0.00000 0.00928 0.00927 1.87097 A34 1.54380 -0.00036 0.00000 -0.00751 -0.00754 1.53626 A35 1.79739 0.00021 0.00000 -0.00542 -0.00536 1.79203 A36 0.90787 -0.00058 0.00000 -0.00733 -0.00738 0.90049 A37 2.29667 0.00041 0.00000 0.01364 0.01361 2.31028 A38 1.24804 -0.00020 0.00000 -0.00515 -0.00514 1.24290 A39 1.65908 0.00013 0.00000 -0.01104 -0.01101 1.64807 A40 0.85815 -0.00008 0.00000 0.00321 0.00318 0.86133 A41 1.00823 -0.00047 0.00000 -0.00578 -0.00580 1.00243 A42 2.19866 0.00016 0.00000 0.00137 0.00138 2.20003 A43 1.86885 -0.00052 0.00000 -0.00249 -0.00239 1.86646 A44 1.52411 0.00062 0.00000 0.01260 0.01260 1.53671 A45 1.61010 0.00075 0.00000 0.01995 0.01988 1.62997 A46 2.08968 0.00028 0.00000 0.00333 0.00320 2.09289 A47 1.36500 -0.00047 0.00000 -0.01013 -0.01016 1.35484 A48 0.99244 -0.00019 0.00000 -0.01246 -0.01237 0.98007 A49 2.36141 0.00015 0.00000 -0.00556 -0.00554 2.35587 A50 2.66657 -0.00035 0.00000 -0.01658 -0.01660 2.64997 A51 2.35163 -0.00009 0.00000 0.00198 0.00200 2.35362 A52 1.90274 0.00028 0.00000 0.00055 0.00051 1.90325 A53 2.02882 -0.00019 0.00000 -0.00253 -0.00251 2.02631 A54 2.35477 -0.00014 0.00000 -0.00385 -0.00380 2.35096 A55 1.89955 0.00072 0.00000 0.00336 0.00327 1.90282 A56 2.02886 -0.00058 0.00000 0.00049 0.00053 2.02940 A57 1.88514 -0.00026 0.00000 -0.00040 -0.00040 1.88475 A58 1.87866 -0.00025 0.00000 -0.00052 -0.00027 1.87839 A59 1.92199 0.00007 0.00000 0.00026 0.00029 1.92228 A60 1.97752 -0.00015 0.00000 0.00127 0.00100 1.97852 A61 2.79236 -0.00015 0.00000 0.00023 -0.00019 2.79217 A62 1.48537 -0.00019 0.00000 0.01290 0.01281 1.49818 A63 1.85499 0.00009 0.00000 0.00034 0.00027 1.85526 A64 1.90563 0.00027 0.00000 0.00164 0.00156 1.90719 A65 1.92047 -0.00002 0.00000 -0.00296 -0.00281 1.91766 A66 1.98572 -0.00060 0.00000 -0.00329 -0.00360 1.98212 A67 1.87774 0.00022 0.00000 0.00278 0.00307 1.88080 A68 1.92019 -0.00017 0.00000 -0.00197 -0.00197 1.91822 A69 1.61125 -0.00060 0.00000 -0.01544 -0.01544 1.59581 A70 2.72317 0.00030 0.00000 0.00662 0.00612 2.72929 A71 1.90723 0.00029 0.00000 0.00005 0.00010 1.90733 A72 1.91075 0.00060 0.00000 0.00338 0.00362 1.91437 A73 1.85758 -0.00032 0.00000 -0.00082 -0.00109 1.85649 D1 -0.01964 -0.00001 0.00000 0.00325 0.00327 -0.01637 D2 -2.99953 0.00025 0.00000 0.00641 0.00643 -2.99311 D3 2.94948 -0.00015 0.00000 0.00358 0.00358 2.95306 D4 -0.03041 0.00011 0.00000 0.00674 0.00673 -0.02368 D5 0.00021 0.00018 0.00000 0.00411 0.00414 0.00436 D6 1.80656 0.00011 0.00000 0.00058 0.00060 1.80716 D7 -2.74928 0.00002 0.00000 0.01621 0.01619 -2.73309 D8 -2.96825 0.00032 0.00000 0.00367 0.00372 -2.96453 D9 -1.16190 0.00025 0.00000 0.00014 0.00018 -1.16172 D10 0.56544 0.00016 0.00000 0.01577 0.01577 0.58121 D11 2.94425 -0.00020 0.00000 -0.00679 -0.00678 2.93747 D12 1.14047 -0.00032 0.00000 -0.00956 -0.00958 1.13089 D13 -0.59065 -0.00021 0.00000 -0.00416 -0.00411 -0.59477 D14 -0.03470 0.00007 0.00000 -0.00366 -0.00366 -0.03836 D15 -1.83849 -0.00005 0.00000 -0.00644 -0.00646 -1.84495 D16 2.71358 0.00006 0.00000 -0.00104 -0.00100 2.71258 D17 -3.11411 0.00009 0.00000 -0.00642 -0.00638 -3.12049 D18 -0.87952 0.00021 0.00000 -0.00530 -0.00525 -0.88477 D19 1.05170 -0.00007 0.00000 -0.00662 -0.00657 1.04513 D20 -2.54560 -0.00029 0.00000 0.00504 0.00514 -2.54046 D21 -1.45610 -0.00012 0.00000 -0.02494 -0.02486 -1.48096 D22 2.81196 -0.00013 0.00000 -0.02519 -0.02518 2.78679 D23 0.65269 -0.00004 0.00000 -0.02244 -0.02245 0.63025 D24 1.30423 0.00000 0.00000 -0.02259 -0.02247 1.28176 D25 -0.71088 -0.00001 0.00000 -0.02284 -0.02279 -0.73368 D26 -2.87015 0.00008 0.00000 -0.02009 -0.02006 -2.89022 D27 1.13079 -0.00041 0.00000 -0.01223 -0.01217 1.11861 D28 -2.93144 -0.00029 0.00000 -0.01164 -0.01163 -2.94307 D29 -0.83371 -0.00007 0.00000 -0.01066 -0.01070 -0.84441 D30 2.51882 0.00000 0.00000 0.00345 0.00343 2.52226 D31 -0.45470 -0.00002 0.00000 -0.03915 -0.03905 -0.49375 D32 1.66065 0.00011 0.00000 -0.03922 -0.03906 1.62159 D33 -2.60581 -0.00024 0.00000 -0.03969 -0.03969 -2.64550 D34 3.06268 -0.00016 0.00000 -0.02644 -0.02636 3.03632 D35 -1.10516 -0.00003 0.00000 -0.02651 -0.02638 -1.13153 D36 0.91157 -0.00038 0.00000 -0.02698 -0.02700 0.88457 D37 -0.14270 -0.00009 0.00000 0.00982 0.00982 -0.13288 D38 -0.20577 0.00017 0.00000 0.01635 0.01643 -0.18934 D39 -1.89703 -0.00001 0.00000 0.01169 0.01174 -1.88528 D40 1.77216 0.00010 0.00000 0.00664 0.00674 1.77889 D41 -0.61700 -0.00017 0.00000 0.00825 0.00826 -0.60874 D42 -1.03047 0.00033 0.00000 0.01233 0.01235 -1.01812 D43 -0.22186 -0.00003 0.00000 0.01373 0.01370 -0.20817 D44 -0.28493 0.00024 0.00000 0.02027 0.02031 -0.26463 D45 -1.97619 0.00006 0.00000 0.01561 0.01562 -1.96057 D46 1.69299 0.00016 0.00000 0.01056 0.01061 1.70360 D47 -0.69617 -0.00011 0.00000 0.01216 0.01214 -0.68403 D48 -1.10963 0.00040 0.00000 0.01624 0.01623 -1.09341 D49 1.65001 0.00000 0.00000 0.00995 0.00988 1.65990 D50 1.58695 0.00026 0.00000 0.01648 0.01649 1.60344 D51 -0.10431 0.00008 0.00000 0.01182 0.01181 -0.09251 D52 -2.71832 0.00019 0.00000 0.00677 0.00680 -2.71152 D53 1.17571 -0.00008 0.00000 0.00837 0.00833 1.18404 D54 0.76224 0.00042 0.00000 0.01246 0.01242 0.77466 D55 -1.95897 0.00019 0.00000 0.00992 0.00985 -1.94912 D56 -2.02204 0.00045 0.00000 0.01645 0.01646 -2.00558 D57 2.56989 0.00027 0.00000 0.01179 0.01177 2.58166 D58 -0.04411 0.00038 0.00000 0.00674 0.00676 -0.03735 D59 -2.43327 0.00011 0.00000 0.00834 0.00829 -2.42498 D60 -2.84674 0.00062 0.00000 0.01243 0.01238 -2.83436 D61 0.39624 -0.00005 0.00000 0.00962 0.00965 0.40589 D62 0.33317 0.00022 0.00000 0.01615 0.01626 0.34943 D63 -1.35809 0.00004 0.00000 0.01150 0.01157 -1.34652 D64 2.31109 0.00014 0.00000 0.00645 0.00657 2.31766 D65 -0.07807 -0.00013 0.00000 0.00805 0.00809 -0.06997 D66 -0.49153 0.00038 0.00000 0.01213 0.01218 -0.47935 D67 0.76428 0.00030 0.00000 0.01460 0.01458 0.77885 D68 0.70121 0.00057 0.00000 0.02113 0.02119 0.72239 D69 -0.99005 0.00038 0.00000 0.01648 0.01650 -0.97355 D70 2.67913 0.00049 0.00000 0.01143 0.01149 2.69062 D71 0.28997 0.00022 0.00000 0.01303 0.01302 0.30299 D72 -0.12349 0.00073 0.00000 0.01711 0.01711 -0.10639 D73 1.22960 0.00010 0.00000 0.00426 0.00426 1.23386 D74 -1.91301 -0.00010 0.00000 0.00286 0.00283 -1.91017 D75 0.84512 0.00011 0.00000 0.00380 0.00382 0.84894 D76 -2.29749 -0.00010 0.00000 0.00240 0.00240 -2.29509 D77 -0.40603 0.00018 0.00000 -0.00066 -0.00070 -0.40672 D78 2.73455 -0.00002 0.00000 -0.00206 -0.00212 2.73243 D79 -3.10871 0.00002 0.00000 -0.00113 -0.00117 -3.10988 D80 0.03187 -0.00018 0.00000 -0.00253 -0.00259 0.02928 D81 1.22192 0.00014 0.00000 0.00866 0.00864 1.23057 D82 -1.92068 -0.00006 0.00000 0.00726 0.00722 -1.91347 D83 0.68363 -0.00029 0.00000 0.00542 0.00551 0.68915 D84 -2.45897 -0.00049 0.00000 0.00402 0.00409 -2.45489 D85 0.30089 0.00000 0.00000 -0.07305 -0.07310 0.22779 D86 2.68814 -0.00003 0.00000 -0.01519 -0.01526 2.67288 D87 1.82882 0.00005 0.00000 -0.07623 -0.07623 1.75259 D88 -2.06711 0.00002 0.00000 -0.01838 -0.01840 -2.08551 D89 -2.24651 0.00011 0.00000 -0.07316 -0.07313 -2.31964 D90 0.14075 0.00008 0.00000 -0.01530 -0.01530 0.12545 D91 -0.20319 -0.00013 0.00000 -0.07999 -0.07999 -0.28318 D92 2.18406 -0.00016 0.00000 -0.02214 -0.02216 2.16191 D93 -1.14398 0.00001 0.00000 -0.00236 -0.00228 -1.14626 D94 2.00186 -0.00006 0.00000 -0.00155 -0.00152 2.00034 D95 -0.72239 -0.00003 0.00000 -0.00096 -0.00088 -0.72327 D96 2.42345 -0.00010 0.00000 -0.00015 -0.00012 2.42333 D97 -3.10322 -0.00034 0.00000 -0.00943 -0.00940 -3.11262 D98 0.04261 -0.00040 0.00000 -0.00862 -0.00864 0.03397 D99 0.52675 -0.00022 0.00000 -0.01355 -0.01353 0.51322 D100 -2.61060 -0.00028 0.00000 -0.01275 -0.01277 -2.62336 D101 -1.28902 0.00011 0.00000 0.00392 0.00402 -1.28499 D102 1.85682 0.00004 0.00000 0.00473 0.00478 1.86160 D103 -0.77481 -0.00031 0.00000 0.00844 0.00809 -0.76672 D104 2.37103 -0.00037 0.00000 0.00924 0.00885 2.37987 D105 -2.59505 0.00030 0.00000 -0.01393 -0.01395 -2.60900 D106 0.10516 0.00006 0.00000 -0.06415 -0.06431 0.04085 D107 0.14032 0.00008 0.00000 -0.01552 -0.01548 0.12485 D108 2.84053 -0.00016 0.00000 -0.06574 -0.06583 2.77470 D109 2.36779 0.00017 0.00000 -0.01564 -0.01564 2.35215 D110 -1.21519 -0.00007 0.00000 -0.06586 -0.06600 -1.28118 D111 -1.81026 0.00014 0.00000 -0.02338 -0.02342 -1.83368 D112 0.88995 -0.00010 0.00000 -0.07360 -0.07378 0.81617 D113 -0.00501 -0.00007 0.00000 -0.00289 -0.00284 -0.00785 D114 3.13578 -0.00023 0.00000 -0.00399 -0.00396 3.13181 D115 -0.02249 0.00028 0.00000 0.00700 0.00698 -0.01551 D116 3.12245 0.00023 0.00000 0.00765 0.00760 3.13005 D117 -0.13293 0.00015 0.00000 0.04096 0.04093 -0.09200 D118 0.72492 0.00007 0.00000 0.02244 0.02244 0.74736 D119 -2.23174 0.00006 0.00000 0.03955 0.03932 -2.19241 D120 2.02332 -0.00005 0.00000 0.03860 0.03853 2.06186 D121 -0.93031 0.00006 0.00000 0.02648 0.02644 -0.90387 D122 -0.07247 -0.00002 0.00000 0.00797 0.00795 -0.06451 D123 -3.02912 -0.00003 0.00000 0.02507 0.02483 -3.00429 D124 1.22594 -0.00014 0.00000 0.02413 0.02404 1.24998 D125 1.96056 -0.00007 0.00000 0.04227 0.04233 2.00289 D126 2.81840 -0.00015 0.00000 0.02375 0.02385 2.84225 D127 -0.13825 -0.00016 0.00000 0.04086 0.04073 -0.09752 D128 -2.16638 -0.00027 0.00000 0.03991 0.03994 -2.12644 D129 -2.29303 0.00019 0.00000 0.04194 0.04196 -2.25107 D130 -1.43518 0.00011 0.00000 0.02343 0.02348 -1.41171 D131 1.89135 0.00010 0.00000 0.04053 0.04035 1.93170 D132 -0.13678 -0.00001 0.00000 0.03959 0.03957 -0.09721 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.062738 0.001800 NO RMS Displacement 0.012123 0.001200 NO Predicted change in Energy=-3.499163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034160 0.789532 -0.340483 2 1 0 1.480850 1.377578 -1.156760 3 6 0 1.093358 -0.606160 -0.362439 4 1 0 1.573685 -1.128046 -1.204033 5 6 0 0.363517 -1.311209 0.590388 6 1 0 0.231004 -2.400289 0.487318 7 6 0 0.225373 1.401794 0.615392 8 1 0 0.025108 2.484742 0.554786 9 6 0 -1.628681 -0.710274 -0.067313 10 1 0 -2.062619 -1.293808 0.748924 11 6 0 -1.634644 0.692906 -0.181548 12 1 0 -2.144283 1.391084 0.488488 13 6 0 -1.554851 -1.257945 -1.449303 14 6 0 -1.511154 1.011314 -1.633705 15 8 0 -1.440753 2.042072 -2.283725 16 8 0 -1.548803 -2.379077 -1.931804 17 8 0 -1.478830 -0.188468 -2.364563 18 6 0 0.196546 -0.737953 1.955804 19 1 0 1.102644 -1.025263 2.559304 20 1 0 -0.681979 -1.206978 2.465716 21 6 0 0.049043 0.781228 1.960518 22 1 0 0.820254 1.227386 2.648254 23 1 0 -0.956192 1.063749 2.384671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100745 0.000000 3 C 1.397119 2.171707 0.000000 4 H 2.171154 2.507789 1.100618 0.000000 5 C 2.393615 3.395664 1.391991 2.172095 0.000000 6 H 3.391942 4.305506 2.164402 2.506404 1.101943 7 C 1.393807 2.171943 2.396128 3.395341 2.716633 8 H 2.166432 2.504873 3.396488 4.306248 3.811172 9 C 3.068348 3.900667 2.739970 3.423713 2.182326 10 H 3.888078 4.829504 3.415871 4.130887 2.431373 11 C 2.675278 3.335584 3.026928 3.828148 2.933430 12 H 3.339395 3.981032 3.898125 4.799368 3.688066 13 C 3.482043 4.030763 2.935832 3.140823 2.800591 14 C 2.863605 3.051838 3.319009 3.778585 3.722243 15 O 3.386775 3.201152 4.138381 4.505799 4.770787 16 O 4.386808 4.887939 3.547838 3.441607 3.340473 17 O 3.371721 3.559634 3.286201 3.398159 3.658760 18 C 2.882315 3.976551 2.489154 3.468897 1.490256 19 H 3.421540 4.441375 2.951663 3.794094 2.122429 20 H 3.847848 4.947736 3.392825 4.308283 2.149601 21 C 2.503024 3.481828 2.900270 3.998029 2.520802 22 H 3.028204 3.864851 3.535639 4.577753 3.299679 23 H 3.385729 4.310382 3.812592 4.907447 3.255996 6 7 8 9 10 6 H 0.000000 7 C 3.804243 0.000000 8 H 4.889833 1.102976 0.000000 9 C 2.573362 2.892133 3.651048 0.000000 10 H 2.559970 3.538221 4.321311 1.093187 0.000000 11 C 3.673674 2.144131 2.551008 1.407836 2.235168 12 H 4.473980 2.373076 2.430379 2.233936 2.698730 13 C 2.871363 3.808724 4.529939 1.488385 2.256395 14 C 4.378685 2.868177 3.052963 2.330507 3.360748 15 O 5.496183 3.404528 3.225190 3.538815 4.551019 16 O 3.003384 4.891921 5.684809 2.503519 2.937366 17 O 3.993608 3.783302 4.234440 2.360528 3.355054 18 C 2.218333 2.525084 3.518239 2.724926 2.620947 19 H 2.635068 3.230945 4.183218 3.802430 3.656294 20 H 2.484268 3.324556 4.216683 2.749399 2.204786 21 C 3.510766 1.491830 2.208759 3.025134 3.198883 22 H 4.263435 2.125283 2.568231 4.138371 4.274907 23 H 4.124190 2.154232 2.516078 3.100263 3.075374 11 12 13 14 15 11 C 0.000000 12 H 1.093678 0.000000 13 C 2.327959 3.334640 0.000000 14 C 1.491775 2.246950 2.277159 0.000000 15 O 2.505392 2.933242 3.405789 1.220633 0.000000 16 O 3.536643 4.519571 1.220565 3.403679 4.436449 17 O 2.359376 3.328320 1.409702 1.405232 2.232330 18 C 3.157355 3.487878 3.864264 4.342896 5.327560 19 H 4.237585 4.546378 4.815117 5.344241 6.271551 20 H 3.394869 3.577386 4.011468 4.734301 5.804245 21 C 2.725995 2.710992 4.284575 3.924996 4.671490 22 H 3.784174 3.671494 5.348642 4.880299 5.486373 23 H 2.680168 2.261464 4.521948 4.056856 4.794355 16 17 18 19 20 16 O 0.000000 17 O 2.234041 0.000000 18 C 4.566512 4.666303 0.000000 19 H 5.388232 5.622162 1.125954 0.000000 20 H 4.632859 5.000393 1.118839 1.796290 0.000000 21 C 5.262205 4.688393 1.526332 2.175323 2.177746 22 H 6.292530 5.693748 2.175099 2.272022 2.866383 23 H 5.553035 4.939273 2.181482 2.938243 2.288659 21 22 23 21 C 0.000000 22 H 1.125524 0.000000 23 H 1.127041 1.803334 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 0.888700 -0.845402 1.362080 2 1 0 0.432779 -1.502911 2.118028 3 6 0 0.813426 0.543112 1.497375 4 1 0 0.284235 0.989421 2.353018 5 6 0 1.242542 1.332483 0.434176 6 1 0 1.021630 2.412022 0.425711 7 6 0 1.362198 -1.367594 0.159660 8 1 0 1.277567 -2.448645 -0.042136 9 6 0 -0.267411 0.713222 -1.014653 10 1 0 0.194987 1.366029 -1.759697 11 6 0 -0.284146 -0.694326 -1.037654 12 1 0 0.092188 -1.329405 -1.844611 13 6 0 -1.467184 1.149104 -0.249251 14 6 0 -1.467863 -1.128036 -0.240094 15 8 0 -1.936155 -2.207775 0.083651 16 8 0 -1.952430 2.228512 0.049404 17 8 0 -2.161152 0.009791 0.206419 18 6 0 2.383902 0.871268 -0.405730 19 1 0 3.334638 1.190841 0.105883 20 1 0 2.369312 1.392846 -1.395449 21 6 0 2.408516 -0.640296 -0.616105 22 1 0 3.411310 -1.043050 -0.301467 23 1 0 2.303172 -0.872584 -1.713906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574487 0.8586367 0.6517444 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6741751798 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=895364. SCF Done: E(RAM1) = -0.509756932412E-01 A.U. after 14 cycles Convg = 0.5669D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019059 0.000249842 0.000062760 2 1 -0.000031736 0.000024196 -0.000019363 3 6 0.000225883 -0.000242574 -0.000339701 4 1 -0.000045461 0.000015370 -0.000055176 5 6 -0.000534673 0.000638237 0.000543983 6 1 -0.000061370 -0.000065710 0.000631626 7 6 0.000822112 -0.000133587 0.000582913 8 1 0.000129106 -0.000256361 -0.000242480 9 6 0.000226718 -0.000839767 -0.002298359 10 1 0.000236744 0.000164101 -0.001023452 11 6 -0.001030607 0.001145336 0.001631699 12 1 0.000178090 0.000016357 0.000459488 13 6 0.000884125 -0.000814331 0.001165232 14 6 -0.000377168 0.001702821 0.000837749 15 8 -0.000496885 0.000213918 0.000109422 16 8 -0.000173375 -0.000217529 0.000046236 17 8 0.000381221 -0.001440494 -0.001184571 18 6 0.000542148 0.002599489 -0.000594510 19 1 0.000336504 0.000326469 -0.000309697 20 1 -0.001762266 -0.000731853 0.001134652 21 6 -0.001965897 -0.001402901 0.000266843 22 1 0.000109703 -0.000445224 -0.000302048 23 1 0.002388025 -0.000505806 -0.001103246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599489 RMS 0.000867308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146145 RMS 0.000309709 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 34 35 36 Eigenvalues --- -0.06136 -0.00144 0.00175 0.00229 0.00480 Eigenvalues --- 0.00640 0.00742 0.00806 0.00875 0.00926 Eigenvalues --- 0.01088 0.01357 0.01459 0.01539 0.01742 Eigenvalues --- 0.01854 0.01983 0.02028 0.02067 0.02231 Eigenvalues --- 0.02363 0.02527 0.02746 0.03093 0.03173 Eigenvalues --- 0.03856 0.04153 0.04419 0.04900 0.05182 Eigenvalues --- 0.05520 0.06222 0.07775 0.09197 0.09544 Eigenvalues --- 0.11143 0.11353 0.11453 0.11607 0.14375 Eigenvalues --- 0.17339 0.19196 0.19985 0.21779 0.24817 Eigenvalues --- 0.25265 0.27505 0.28117 0.28582 0.29334 Eigenvalues --- 0.31903 0.34660 0.35393 0.35827 0.37845 Eigenvalues --- 0.41307 0.41352 0.42292 0.52022 0.54812 Eigenvalues --- 0.60101 0.93186 0.942641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44526 0.39651 0.29325 0.18217 0.16595 R22 R17 D24 D7 D35 1 0.13745 0.13466 0.13339 -0.12713 -0.12448 RFO step: Lambda0=1.853734891D-06 Lambda=-1.76648349D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.01500600 RMS(Int)= 0.00031565 Iteration 2 RMS(Cart)= 0.00023433 RMS(Int)= 0.00013058 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 0.00001 0.00000 -0.00021 -0.00021 2.07990 R2 2.64017 -0.00001 0.00000 0.00207 0.00204 2.64221 R3 2.63391 -0.00014 0.00000 -0.00199 -0.00199 2.63192 R4 2.07987 0.00002 0.00000 -0.00010 -0.00010 2.07976 R5 2.63048 0.00022 0.00000 0.00063 0.00059 2.63108 R6 2.08237 0.00017 0.00000 0.00018 0.00028 2.08265 R7 4.12400 -0.00008 0.00000 -0.01552 -0.01547 4.10853 R8 2.81618 -0.00008 0.00000 -0.00175 -0.00153 2.81465 R9 4.86295 -0.00016 0.00000 -0.01055 -0.01052 4.85243 R10 2.08432 -0.00014 0.00000 -0.00096 -0.00096 2.08336 R11 4.05182 0.00020 0.00000 0.02535 0.02544 4.07726 R12 2.81915 -0.00023 0.00000 -0.00431 -0.00416 2.81499 R13 4.82071 0.00001 0.00000 0.02227 0.02236 4.84306 R14 2.06582 -0.00044 0.00000 0.00027 0.00029 2.06612 R15 2.66042 0.00053 0.00000 -0.00084 -0.00114 2.65929 R16 2.81264 -0.00004 0.00000 0.00075 0.00077 2.81341 R17 5.14936 -0.00004 0.00000 -0.00157 -0.00173 5.14763 R18 5.19561 0.00012 0.00000 -0.01773 -0.01791 5.17770 R19 4.26397 -0.00061 0.00000 -0.00241 -0.00244 4.26152 R20 2.06675 0.00021 0.00000 0.00050 0.00050 2.06725 R21 2.81905 -0.00014 0.00000 -0.00395 -0.00401 2.81504 R22 5.15138 -0.00016 0.00000 0.01232 0.01206 5.16344 R23 5.06478 -0.00044 0.00000 0.03035 0.03022 5.09500 R24 2.30653 0.00018 0.00000 0.00051 0.00051 2.30704 R25 2.66395 0.00063 0.00000 -0.00101 -0.00090 2.66306 R26 2.30666 0.00009 0.00000 -0.00079 -0.00079 2.30587 R27 2.65550 0.00215 0.00000 0.01318 0.01326 2.66877 R28 2.12775 0.00002 0.00000 0.00055 0.00055 2.12830 R29 2.11430 0.00154 0.00000 -0.00064 -0.00041 2.11389 R30 2.88435 -0.00202 0.00000 -0.01398 -0.01377 2.87058 R31 2.12693 -0.00029 0.00000 0.00087 0.00087 2.12780 R32 2.12980 -0.00162 0.00000 -0.00290 -0.00246 2.12734 A1 2.09998 0.00011 0.00000 0.00086 0.00086 2.10085 A2 2.10526 0.00006 0.00000 0.00203 0.00205 2.10731 A3 2.06484 -0.00015 0.00000 -0.00257 -0.00261 2.06223 A4 2.09925 0.00013 0.00000 0.00081 0.00083 2.10008 A5 2.06350 -0.00024 0.00000 -0.00161 -0.00169 2.06182 A6 2.10838 0.00012 0.00000 0.00071 0.00074 2.10912 A7 2.09395 0.00000 0.00000 -0.00085 -0.00097 2.09299 A8 1.70406 0.00017 0.00000 -0.00438 -0.00428 1.69977 A9 2.08412 -0.00008 0.00000 0.00507 0.00512 2.08924 A10 2.04026 0.00004 0.00000 -0.00533 -0.00524 2.03502 A11 2.09321 -0.00017 0.00000 0.00268 0.00257 2.09577 A12 1.67423 0.00007 0.00000 -0.00297 -0.00285 1.67138 A13 2.09927 0.00009 0.00000 0.00249 0.00265 2.10192 A14 2.02251 0.00011 0.00000 -0.00287 -0.00289 2.01962 A15 1.56115 0.00009 0.00000 -0.00408 -0.00407 1.55707 A16 1.87840 -0.00031 0.00000 0.00176 0.00158 1.87998 A17 1.70442 -0.00007 0.00000 0.00775 0.00789 1.71231 A18 0.87403 0.00024 0.00000 0.00237 0.00249 0.87653 A19 1.34424 0.00001 0.00000 -0.01382 -0.01375 1.33049 A20 2.31191 -0.00023 0.00000 0.00469 0.00433 2.31624 A21 1.49334 -0.00012 0.00000 0.01517 0.01527 1.50861 A22 0.86222 0.00004 0.00000 -0.00078 -0.00068 0.86154 A23 0.96909 0.00015 0.00000 0.00207 0.00223 0.97133 A24 2.20301 -0.00012 0.00000 -0.00121 -0.00117 2.20184 A25 2.11362 -0.00018 0.00000 -0.00284 -0.00290 2.11073 A26 1.27250 0.00016 0.00000 0.00710 0.00712 1.27962 A27 0.86630 -0.00012 0.00000 0.00865 0.00886 0.87515 A28 1.86671 0.00041 0.00000 0.00182 0.00183 1.86854 A29 1.64407 -0.00041 0.00000 -0.01003 -0.01013 1.63394 A30 1.82996 -0.00031 0.00000 -0.01996 -0.02011 1.80985 A31 2.28156 -0.00009 0.00000 0.00735 0.00744 2.28900 A32 2.45260 -0.00001 0.00000 0.01963 0.01974 2.47235 A33 1.87097 -0.00005 0.00000 -0.00142 -0.00160 1.86938 A34 1.53626 0.00006 0.00000 0.00698 0.00699 1.54325 A35 1.79203 0.00009 0.00000 -0.01302 -0.01287 1.77916 A36 0.90049 -0.00031 0.00000 -0.00805 -0.00789 0.89260 A37 2.31028 -0.00008 0.00000 -0.00281 -0.00308 2.30720 A38 1.24290 0.00012 0.00000 0.01404 0.01408 1.25699 A39 1.64807 0.00001 0.00000 -0.01709 -0.01707 1.63100 A40 0.86133 -0.00002 0.00000 -0.00487 -0.00481 0.85652 A41 1.00243 -0.00019 0.00000 -0.01220 -0.01207 0.99035 A42 2.20003 -0.00019 0.00000 -0.00174 -0.00174 2.19829 A43 1.86646 0.00020 0.00000 0.00262 0.00280 1.86925 A44 1.53671 -0.00008 0.00000 0.00973 0.00962 1.54633 A45 1.62997 -0.00012 0.00000 0.02344 0.02332 1.65330 A46 2.09289 -0.00006 0.00000 0.00222 0.00204 2.09492 A47 1.35484 0.00001 0.00000 -0.00467 -0.00468 1.35016 A48 0.98007 0.00023 0.00000 -0.01098 -0.01072 0.96935 A49 2.35587 0.00008 0.00000 -0.01267 -0.01256 2.34332 A50 2.64997 -0.00019 0.00000 -0.02867 -0.02871 2.62126 A51 2.35362 -0.00009 0.00000 -0.00187 -0.00183 2.35179 A52 1.90325 -0.00013 0.00000 -0.00100 -0.00109 1.90216 A53 2.02631 0.00023 0.00000 0.00287 0.00291 2.02922 A54 2.35096 -0.00009 0.00000 0.00293 0.00300 2.35397 A55 1.90282 -0.00037 0.00000 -0.00324 -0.00338 1.89943 A56 2.02940 0.00046 0.00000 0.00030 0.00037 2.02976 A57 1.88475 -0.00010 0.00000 0.00002 0.00004 1.88479 A58 1.87839 -0.00007 0.00000 -0.00147 -0.00138 1.87701 A59 1.92228 -0.00006 0.00000 -0.00183 -0.00185 1.92043 A60 1.97852 0.00028 0.00000 0.00130 0.00115 1.97968 A61 2.79217 -0.00009 0.00000 -0.01026 -0.01042 2.78175 A62 1.49818 0.00032 0.00000 0.01595 0.01583 1.51401 A63 1.85526 0.00014 0.00000 -0.00084 -0.00110 1.85416 A64 1.90719 -0.00024 0.00000 -0.00068 -0.00041 1.90678 A65 1.91766 -0.00006 0.00000 0.00328 0.00334 1.92100 A66 1.98212 0.00020 0.00000 0.00274 0.00254 1.98465 A67 1.88080 -0.00007 0.00000 -0.00476 -0.00462 1.87619 A68 1.91822 -0.00002 0.00000 -0.00086 -0.00097 1.91726 A69 1.59581 0.00018 0.00000 -0.01146 -0.01165 1.58416 A70 2.72929 0.00005 0.00000 0.00847 0.00837 2.73766 A71 1.90733 -0.00021 0.00000 -0.00202 -0.00182 1.90550 A72 1.91437 0.00010 0.00000 0.00420 0.00439 1.91876 A73 1.85649 -0.00003 0.00000 0.00037 0.00012 1.85661 D1 -0.01637 0.00007 0.00000 0.00618 0.00617 -0.01020 D2 -2.99311 -0.00006 0.00000 0.00675 0.00684 -2.98627 D3 2.95306 0.00017 0.00000 0.00846 0.00837 2.96143 D4 -0.02368 0.00004 0.00000 0.00903 0.00904 -0.01464 D5 0.00436 0.00003 0.00000 0.00150 0.00155 0.00591 D6 1.80716 -0.00003 0.00000 0.00024 0.00033 1.80749 D7 -2.73309 -0.00007 0.00000 -0.00439 -0.00444 -2.73753 D8 -2.96453 -0.00007 0.00000 -0.00067 -0.00053 -2.96507 D9 -1.16172 -0.00014 0.00000 -0.00192 -0.00175 -1.16348 D10 0.58121 -0.00017 0.00000 -0.00656 -0.00653 0.57468 D11 2.93747 0.00028 0.00000 0.00879 0.00863 2.94610 D12 1.13089 0.00030 0.00000 0.00946 0.00930 1.14019 D13 -0.59477 0.00018 0.00000 0.00442 0.00437 -0.59040 D14 -0.03836 0.00015 0.00000 0.00936 0.00929 -0.02908 D15 -1.84495 0.00017 0.00000 0.01002 0.00997 -1.83498 D16 2.71258 0.00005 0.00000 0.00498 0.00503 2.71761 D17 -3.12049 -0.00011 0.00000 -0.02708 -0.02710 3.13560 D18 -0.88477 -0.00027 0.00000 -0.02958 -0.02959 -0.91436 D19 1.04513 0.00007 0.00000 -0.02414 -0.02409 1.02104 D20 -2.54046 -0.00017 0.00000 -0.00225 -0.00224 -2.54269 D21 -1.48096 0.00020 0.00000 -0.01823 -0.01850 -1.49946 D22 2.78679 0.00010 0.00000 -0.01544 -0.01545 2.77133 D23 0.63025 0.00002 0.00000 -0.01929 -0.01925 0.61099 D24 1.28176 0.00009 0.00000 -0.02158 -0.02178 1.25998 D25 -0.73368 -0.00001 0.00000 -0.01879 -0.01873 -0.75241 D26 -2.89022 -0.00008 0.00000 -0.02264 -0.02253 -2.91275 D27 1.11861 0.00020 0.00000 -0.02037 -0.02037 1.09824 D28 -2.94307 0.00001 0.00000 -0.01997 -0.01999 -2.96306 D29 -0.84441 -0.00004 0.00000 -0.01719 -0.01744 -0.86185 D30 2.52226 -0.00005 0.00000 0.00895 0.00910 2.53136 D31 -0.49375 0.00009 0.00000 -0.01102 -0.01104 -0.50478 D32 1.62159 -0.00010 0.00000 -0.01517 -0.01497 1.60662 D33 -2.64550 -0.00017 0.00000 -0.01782 -0.01788 -2.66338 D34 3.03632 0.00006 0.00000 -0.01786 -0.01793 3.01839 D35 -1.13153 -0.00013 0.00000 -0.02201 -0.02187 -1.15340 D36 0.88457 -0.00021 0.00000 -0.02466 -0.02477 0.85979 D37 -0.13288 0.00009 0.00000 0.02904 0.02903 -0.10384 D38 -0.18934 0.00009 0.00000 0.04005 0.04002 -0.14931 D39 -1.88528 0.00015 0.00000 0.02177 0.02189 -1.86339 D40 1.77889 0.00026 0.00000 0.01483 0.01499 1.79388 D41 -0.60874 0.00015 0.00000 0.02382 0.02381 -0.58493 D42 -1.01812 0.00045 0.00000 0.02910 0.02919 -0.98893 D43 -0.20817 0.00026 0.00000 0.04465 0.04471 -0.16346 D44 -0.26463 0.00025 0.00000 0.05565 0.05570 -0.20893 D45 -1.96057 0.00032 0.00000 0.03737 0.03757 -1.92300 D46 1.70360 0.00043 0.00000 0.03043 0.03067 1.73427 D47 -0.68403 0.00032 0.00000 0.03942 0.03949 -0.64454 D48 -1.09341 0.00062 0.00000 0.04470 0.04487 -1.04854 D49 1.65990 -0.00009 0.00000 0.02446 0.02433 1.68423 D50 1.60344 -0.00010 0.00000 0.03546 0.03532 1.63876 D51 -0.09251 -0.00004 0.00000 0.01718 0.01719 -0.07532 D52 -2.71152 0.00007 0.00000 0.01024 0.01028 -2.70123 D53 1.18404 -0.00004 0.00000 0.01923 0.01911 1.20315 D54 0.77466 0.00027 0.00000 0.02451 0.02449 0.79914 D55 -1.94912 0.00013 0.00000 0.01894 0.01881 -1.93031 D56 -2.00558 0.00012 0.00000 0.02994 0.02980 -1.97578 D57 2.58166 0.00019 0.00000 0.01166 0.01167 2.59332 D58 -0.03735 0.00029 0.00000 0.00472 0.00476 -0.03259 D59 -2.42498 0.00019 0.00000 0.01371 0.01359 -2.41140 D60 -2.83436 0.00049 0.00000 0.01899 0.01896 -2.81540 D61 0.40589 -0.00001 0.00000 0.02287 0.02280 0.42869 D62 0.34943 -0.00002 0.00000 0.03388 0.03379 0.38323 D63 -1.34652 0.00005 0.00000 0.01560 0.01566 -1.33085 D64 2.31766 0.00016 0.00000 0.00866 0.00876 2.32642 D65 -0.06997 0.00005 0.00000 0.01765 0.01758 -0.05239 D66 -0.47935 0.00035 0.00000 0.02293 0.02296 -0.45639 D67 0.77885 0.00026 0.00000 0.02778 0.02764 0.80649 D68 0.72239 0.00025 0.00000 0.03878 0.03863 0.76102 D69 -0.97355 0.00031 0.00000 0.02050 0.02049 -0.95306 D70 2.69062 0.00042 0.00000 0.01356 0.01359 2.70421 D71 0.30299 0.00031 0.00000 0.02256 0.02242 0.32541 D72 -0.10639 0.00062 0.00000 0.02783 0.02779 -0.07860 D73 1.23386 0.00016 0.00000 -0.00357 -0.00357 1.23029 D74 -1.91017 -0.00001 0.00000 -0.00764 -0.00764 -1.91782 D75 0.84894 0.00012 0.00000 -0.00880 -0.00874 0.84020 D76 -2.29509 -0.00005 0.00000 -0.01287 -0.01281 -2.30790 D77 -0.40672 0.00013 0.00000 -0.00301 -0.00306 -0.40979 D78 2.73243 -0.00004 0.00000 -0.00708 -0.00714 2.72529 D79 -3.10988 -0.00009 0.00000 0.00174 0.00164 -3.10823 D80 0.02928 -0.00026 0.00000 -0.00233 -0.00243 0.02685 D81 1.23057 0.00015 0.00000 0.00978 0.00980 1.24037 D82 -1.91347 -0.00002 0.00000 0.00571 0.00573 -1.90774 D83 0.68915 -0.00025 0.00000 0.00866 0.00882 0.69796 D84 -2.45489 -0.00042 0.00000 0.00459 0.00474 -2.45014 D85 0.22779 0.00010 0.00000 -0.03905 -0.03899 0.18880 D86 2.67288 0.00014 0.00000 -0.00764 -0.00781 2.66507 D87 1.75259 -0.00003 0.00000 -0.06341 -0.06326 1.68933 D88 -2.08551 0.00000 0.00000 -0.03200 -0.03208 -2.11759 D89 -2.31964 -0.00004 0.00000 -0.06236 -0.06218 -2.38181 D90 0.12545 -0.00001 0.00000 -0.03095 -0.03100 0.09445 D91 -0.28318 0.00008 0.00000 -0.06604 -0.06596 -0.34914 D92 2.16191 0.00012 0.00000 -0.03463 -0.03478 2.12712 D93 -1.14626 -0.00010 0.00000 -0.01426 -0.01419 -1.16045 D94 2.00034 -0.00022 0.00000 -0.01198 -0.01199 1.98835 D95 -0.72327 -0.00016 0.00000 -0.01920 -0.01915 -0.74242 D96 2.42333 -0.00028 0.00000 -0.01693 -0.01694 2.40639 D97 -3.11262 -0.00015 0.00000 -0.00813 -0.00801 -3.12064 D98 0.03397 -0.00027 0.00000 -0.00586 -0.00581 0.02816 D99 0.51322 0.00000 0.00000 -0.01313 -0.01306 0.50017 D100 -2.62336 -0.00012 0.00000 -0.01086 -0.01085 -2.63422 D101 -1.28499 -0.00001 0.00000 0.00233 0.00240 -1.28259 D102 1.86160 -0.00013 0.00000 0.00460 0.00461 1.86621 D103 -0.76672 -0.00037 0.00000 0.00736 0.00685 -0.75988 D104 2.37987 -0.00049 0.00000 0.00964 0.00905 2.38892 D105 -2.60900 -0.00002 0.00000 -0.01234 -0.01214 -2.62114 D106 0.04085 0.00000 0.00000 -0.04183 -0.04180 -0.00095 D107 0.12485 0.00000 0.00000 -0.03098 -0.03099 0.09386 D108 2.77470 0.00003 0.00000 -0.06047 -0.06064 2.71406 D109 2.35215 -0.00017 0.00000 -0.03476 -0.03474 2.31741 D110 -1.28118 -0.00015 0.00000 -0.06425 -0.06440 -1.34558 D111 -1.83368 -0.00023 0.00000 -0.04047 -0.04049 -1.87416 D112 0.81617 -0.00021 0.00000 -0.06996 -0.07014 0.74603 D113 -0.00785 0.00009 0.00000 -0.00135 -0.00122 -0.00907 D114 3.13181 -0.00005 0.00000 -0.00456 -0.00445 3.12736 D115 -0.01551 0.00011 0.00000 0.00439 0.00428 -0.01123 D116 3.13005 0.00001 0.00000 0.00618 0.00601 3.13606 D117 -0.09200 -0.00012 0.00000 0.02126 0.02126 -0.07074 D118 0.74736 0.00003 0.00000 0.01980 0.01980 0.76716 D119 -2.19241 -0.00001 0.00000 0.02696 0.02677 -2.16565 D120 2.06186 0.00008 0.00000 0.02529 0.02517 2.08703 D121 -0.90387 -0.00016 0.00000 0.01746 0.01747 -0.88640 D122 -0.06451 -0.00001 0.00000 0.01600 0.01601 -0.04850 D123 -3.00429 -0.00006 0.00000 0.02316 0.02298 -2.98131 D124 1.24998 0.00004 0.00000 0.02149 0.02139 1.27137 D125 2.00289 -0.00019 0.00000 0.01977 0.01996 2.02286 D126 2.84225 -0.00004 0.00000 0.01830 0.01851 2.86076 D127 -0.09752 -0.00009 0.00000 0.02546 0.02547 -0.07205 D128 -2.12644 0.00001 0.00000 0.02379 0.02388 -2.10256 D129 -2.25107 -0.00020 0.00000 0.02023 0.02029 -2.23077 D130 -1.41171 -0.00004 0.00000 0.01876 0.01884 -1.39287 D131 1.93170 -0.00009 0.00000 0.02592 0.02580 1.95751 D132 -0.09721 0.00000 0.00000 0.02425 0.02421 -0.07300 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.061293 0.001800 NO RMS Displacement 0.015009 0.001200 NO Predicted change in Energy=-3.607196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031924 0.782447 -0.348302 2 1 0 1.473122 1.363837 -1.172151 3 6 0 1.088941 -0.614544 -0.359233 4 1 0 1.567199 -1.144646 -1.196789 5 6 0 0.357585 -1.308981 0.600658 6 1 0 0.229586 -2.399952 0.511200 7 6 0 0.232878 1.400120 0.610743 8 1 0 0.030746 2.482077 0.547929 9 6 0 -1.622782 -0.722127 -0.078039 10 1 0 -2.059226 -1.319510 0.726974 11 6 0 -1.643584 0.681591 -0.175266 12 1 0 -2.156686 1.365161 0.507496 13 6 0 -1.535638 -1.254791 -1.465547 14 6 0 -1.523071 1.022405 -1.620392 15 8 0 -1.470267 2.061175 -2.258435 16 8 0 -1.516368 -2.371876 -1.957673 17 8 0 -1.469762 -0.174500 -2.368075 18 6 0 0.184091 -0.726464 1.960448 19 1 0 1.079775 -1.025000 2.574498 20 1 0 -0.705345 -1.182974 2.462258 21 6 0 0.060891 0.787573 1.957667 22 1 0 0.850371 1.224154 2.631432 23 1 0 -0.931627 1.092740 2.392485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100634 0.000000 3 C 1.398197 2.173113 0.000000 4 H 2.172588 2.510367 1.100563 0.000000 5 C 2.393602 3.395766 1.392306 2.172783 0.000000 6 H 3.392662 4.306525 2.164215 2.506437 1.102091 7 C 1.392753 2.172150 2.394278 3.394616 2.711988 8 H 2.166640 2.507905 3.395848 4.307882 3.805486 9 C 3.063372 3.890109 2.728385 3.406773 2.174139 10 H 3.889686 4.825403 3.404083 4.108820 2.420133 11 C 2.682994 3.342618 3.029935 3.832463 2.927305 12 H 3.352489 3.999590 3.899301 4.803232 3.671686 13 C 3.462795 3.999491 2.919291 3.116401 2.802933 14 C 2.864226 3.048716 3.330575 3.798067 3.728980 15 O 3.397751 3.214006 4.161248 4.542089 4.782615 16 O 4.362754 4.848674 3.525742 3.404911 3.344623 17 O 3.354648 3.529487 3.282689 3.396502 3.666009 18 C 2.885474 3.980469 2.492428 3.472176 1.489448 19 H 3.436847 4.460789 2.962319 3.804537 2.120907 20 H 3.844507 4.943773 3.391664 4.307499 2.147383 21 C 2.502084 3.481700 2.896695 3.994123 2.514962 22 H 3.017761 3.856757 3.518778 4.558545 3.283847 23 H 3.385813 4.308473 3.816997 4.912526 3.262051 6 7 8 9 10 6 H 0.000000 7 C 3.801377 0.000000 8 H 4.886215 1.102468 0.000000 9 C 2.567794 2.902038 3.659633 0.000000 10 H 2.540193 3.558601 4.341902 1.093342 0.000000 11 C 3.670955 2.157593 2.562839 1.407235 2.234100 12 H 4.457622 2.392049 2.456419 2.232639 2.695391 13 C 2.887030 3.806203 4.524580 1.488793 2.255102 14 C 4.396365 2.864261 3.040823 2.330706 3.358893 15 O 5.519242 3.401453 3.210277 3.538948 4.548469 16 O 3.023984 4.887185 5.677364 2.503202 2.934195 17 O 4.016298 3.775151 4.220427 2.359571 3.352290 18 C 2.214261 2.519214 3.509054 2.724011 2.627857 19 H 2.621166 3.233384 4.184141 3.798881 3.654232 20 H 2.482289 3.313720 4.199891 2.739923 2.205186 21 C 3.504431 1.489629 2.204453 3.042703 3.232538 22 H 4.244396 2.120246 2.568101 4.152797 4.308473 23 H 4.133588 2.150618 2.501761 3.142440 3.140758 11 12 13 14 15 11 C 0.000000 12 H 1.093941 0.000000 13 C 2.329389 3.338076 0.000000 14 C 1.489653 2.246521 2.282489 0.000000 15 O 2.504572 2.933594 3.410069 1.220216 0.000000 16 O 3.537911 4.522445 1.220835 3.411004 4.443481 17 O 2.360405 3.333366 1.409229 1.412251 2.238361 18 C 3.143929 3.459075 3.869630 4.335361 5.320413 19 H 4.229698 4.523278 4.818210 5.344509 6.275701 20 H 3.363544 3.524270 4.015245 4.711731 5.778801 21 C 2.732375 2.711872 4.294013 3.920024 4.662834 22 H 3.793645 3.684207 5.350088 4.873596 5.476930 23 H 2.696160 2.264546 4.556330 4.056839 4.781114 16 17 18 19 20 16 O 0.000000 17 O 2.235859 0.000000 18 C 4.577183 4.666476 0.000000 19 H 5.393941 5.626057 1.126247 0.000000 20 H 4.648336 4.993342 1.118621 1.795608 0.000000 21 C 5.272546 4.688339 1.519043 2.168876 2.173657 22 H 6.292278 5.686327 2.167731 2.261539 2.871086 23 H 5.591902 4.955645 2.177381 2.926378 2.288001 21 22 23 21 C 0.000000 22 H 1.125985 0.000000 23 H 1.125738 1.802743 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 0.876425 -0.816973 1.377532 2 1 0 0.408330 -1.455888 2.141777 3 6 0 0.812049 0.575654 1.484307 4 1 0 0.284320 1.044437 2.328690 5 6 0 1.250476 1.337826 0.404774 6 1 0 1.045590 2.420346 0.376878 7 6 0 1.358744 -1.363537 0.190772 8 1 0 1.269486 -2.446536 0.004813 9 6 0 -0.271613 0.711946 -1.015931 10 1 0 0.181446 1.365487 -1.766276 11 6 0 -0.283393 -0.695054 -1.038749 12 1 0 0.101592 -1.327600 -1.843970 13 6 0 -1.469242 1.146308 -0.245529 14 6 0 -1.463258 -1.136173 -0.243513 15 8 0 -1.931823 -2.217061 0.074379 16 8 0 -1.954612 2.226305 0.051895 17 8 0 -2.159359 0.005520 0.210835 18 6 0 2.384805 0.852099 -0.429385 19 1 0 3.338751 1.189608 0.065091 20 1 0 2.361213 1.345545 -1.433011 21 6 0 2.411892 -0.658014 -0.591604 22 1 0 3.409563 -1.049302 -0.246080 23 1 0 2.324751 -0.928703 -1.680834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569905 0.8592358 0.6515404 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6802239290 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=895364. SCF Done: E(RAM1) = -0.511642971650E-01 A.U. after 14 cycles Convg = 0.5014D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092207 -0.000113274 0.000451891 2 1 -0.000029555 -0.000011390 0.000025693 3 6 -0.000092766 -0.000123745 0.000303851 4 1 -0.000109792 0.000032433 -0.000022390 5 6 0.000942296 -0.000554978 -0.000754392 6 1 -0.000090031 -0.000152579 0.000313434 7 6 0.000899270 0.001082065 -0.000891611 8 1 -0.000000275 0.000082492 -0.000647421 9 6 -0.000700330 -0.000523431 -0.001787077 10 1 0.000163440 0.000147272 -0.000821740 11 6 -0.001641327 0.000630209 0.001715235 12 1 0.000980518 0.000028250 0.000376834 13 6 0.000701870 0.000518282 0.000368573 14 6 -0.000218974 -0.002887790 -0.001385432 15 8 -0.000365492 -0.000518322 -0.000125947 16 8 -0.000058237 0.000430736 0.000082716 17 8 0.000213515 0.002198988 0.001091264 18 6 0.001282109 -0.001509223 -0.000229464 19 1 0.000413210 0.000032713 -0.000167470 20 1 -0.002104802 -0.000870864 0.001355055 21 6 -0.001624839 0.002513100 0.001305620 22 1 0.000050397 -0.000032505 0.000087961 23 1 0.001482002 -0.000398439 -0.000645181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887790 RMS 0.000930972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002624420 RMS 0.000336345 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 35 36 37 Eigenvalues --- -0.06144 -0.00104 0.00168 0.00229 0.00477 Eigenvalues --- 0.00640 0.00743 0.00811 0.00877 0.00924 Eigenvalues --- 0.01088 0.01356 0.01461 0.01540 0.01744 Eigenvalues --- 0.01855 0.01986 0.02028 0.02069 0.02230 Eigenvalues --- 0.02372 0.02528 0.02753 0.03097 0.03178 Eigenvalues --- 0.03901 0.04236 0.04424 0.04915 0.05195 Eigenvalues --- 0.05526 0.06240 0.07790 0.09206 0.09552 Eigenvalues --- 0.11167 0.11377 0.11453 0.11611 0.14393 Eigenvalues --- 0.17509 0.19222 0.20020 0.21796 0.24826 Eigenvalues --- 0.25277 0.27547 0.28141 0.28606 0.29384 Eigenvalues --- 0.31920 0.34670 0.35396 0.35827 0.37864 Eigenvalues --- 0.41309 0.41357 0.42313 0.52030 0.54816 Eigenvalues --- 0.60130 0.93188 0.942701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44759 0.39536 0.29373 0.18176 0.16545 R22 R17 D24 D35 D7 1 0.14025 0.13340 0.12987 -0.12706 -0.12669 RFO step: Lambda0=1.485574276D-05 Lambda=-1.48073638D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.01654742 RMS(Int)= 0.00030400 Iteration 2 RMS(Cart)= 0.00023733 RMS(Int)= 0.00012449 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00004 0.00000 0.00019 0.00019 2.08009 R2 2.64221 0.00037 0.00000 -0.00211 -0.00204 2.64017 R3 2.63192 -0.00016 0.00000 0.00100 0.00103 2.63295 R4 2.07976 -0.00005 0.00000 0.00018 0.00018 2.07995 R5 2.63108 -0.00018 0.00000 0.00084 0.00087 2.63195 R6 2.08265 -0.00004 0.00000 0.00040 0.00048 2.08313 R7 4.10853 0.00035 0.00000 -0.00591 -0.00592 4.10261 R8 2.81465 0.00031 0.00000 0.00291 0.00306 2.81771 R9 4.85243 0.00031 0.00000 -0.00708 -0.00702 4.84541 R10 2.08336 0.00000 0.00000 0.00026 0.00033 2.08369 R11 4.07726 0.00017 0.00000 -0.00480 -0.00483 4.07243 R12 2.81499 0.00052 0.00000 0.00330 0.00337 2.81836 R13 4.84306 0.00024 0.00000 -0.01223 -0.01217 4.83090 R14 2.06612 -0.00041 0.00000 -0.00069 -0.00064 2.06548 R15 2.65929 0.00009 0.00000 0.00150 0.00120 2.66049 R16 2.81341 -0.00032 0.00000 0.00077 0.00081 2.81422 R17 5.14763 0.00023 0.00000 0.00544 0.00521 5.15285 R18 5.17770 0.00048 0.00000 -0.00302 -0.00309 5.17461 R19 4.26152 -0.00042 0.00000 -0.00241 -0.00247 4.25905 R20 2.06725 -0.00021 0.00000 -0.00137 -0.00137 2.06588 R21 2.81504 0.00025 0.00000 0.00185 0.00179 2.81683 R22 5.16344 0.00006 0.00000 -0.00371 -0.00382 5.15962 R23 5.09500 -0.00001 0.00000 0.01946 0.01934 5.11434 R24 2.30704 -0.00043 0.00000 -0.00063 -0.00063 2.30642 R25 2.66306 -0.00027 0.00000 0.00055 0.00067 2.66372 R26 2.30587 -0.00039 0.00000 0.00079 0.00079 2.30667 R27 2.66877 -0.00262 0.00000 -0.01294 -0.01285 2.65592 R28 2.12830 0.00023 0.00000 -0.00033 -0.00033 2.12797 R29 2.11389 0.00177 0.00000 0.00501 0.00528 2.11917 R30 2.87058 0.00233 0.00000 0.01429 0.01439 2.88497 R31 2.12780 0.00008 0.00000 -0.00038 -0.00038 2.12742 R32 2.12734 -0.00120 0.00000 -0.00010 0.00019 2.12753 A1 2.10085 -0.00017 0.00000 -0.00109 -0.00107 2.09978 A2 2.10731 -0.00015 0.00000 -0.00119 -0.00115 2.10616 A3 2.06223 0.00030 0.00000 0.00197 0.00190 2.06412 A4 2.10008 -0.00016 0.00000 -0.00090 -0.00087 2.09921 A5 2.06182 0.00027 0.00000 0.00231 0.00224 2.06405 A6 2.10912 -0.00014 0.00000 -0.00172 -0.00168 2.10744 A7 2.09299 0.00029 0.00000 0.00055 0.00050 2.09349 A8 1.69977 -0.00001 0.00000 -0.00150 -0.00145 1.69832 A9 2.08924 -0.00008 0.00000 -0.00160 -0.00151 2.08773 A10 2.03502 -0.00017 0.00000 0.00061 0.00059 2.03561 A11 2.09577 0.00006 0.00000 -0.00153 -0.00142 2.09436 A12 1.67138 -0.00006 0.00000 0.00777 0.00775 1.67913 A13 2.10192 -0.00005 0.00000 -0.00525 -0.00520 2.09671 A14 2.01962 0.00006 0.00000 0.00573 0.00559 2.02521 A15 1.55707 -0.00002 0.00000 -0.00326 -0.00329 1.55378 A16 1.87998 -0.00001 0.00000 -0.00210 -0.00229 1.87769 A17 1.71231 -0.00004 0.00000 0.01149 0.01172 1.72403 A18 0.87653 0.00032 0.00000 0.00395 0.00405 0.88057 A19 1.33049 -0.00009 0.00000 -0.01294 -0.01290 1.31759 A20 2.31624 -0.00005 0.00000 0.00015 -0.00020 2.31604 A21 1.50861 0.00014 0.00000 0.01915 0.01933 1.52794 A22 0.86154 -0.00004 0.00000 0.00080 0.00086 0.86240 A23 0.97133 0.00010 0.00000 0.00635 0.00642 0.97775 A24 2.20184 0.00024 0.00000 0.00245 0.00256 2.20440 A25 2.11073 0.00018 0.00000 -0.00217 -0.00229 2.10844 A26 1.27962 -0.00001 0.00000 0.01040 0.01037 1.28999 A27 0.87515 -0.00031 0.00000 0.01305 0.01333 0.88848 A28 1.86854 -0.00037 0.00000 -0.00270 -0.00270 1.86583 A29 1.63394 0.00006 0.00000 -0.01425 -0.01428 1.61965 A30 1.80985 0.00022 0.00000 -0.02574 -0.02576 1.78410 A31 2.28900 0.00000 0.00000 0.01104 0.01112 2.30012 A32 2.47235 0.00022 0.00000 0.02815 0.02817 2.50051 A33 1.86938 0.00034 0.00000 0.00729 0.00712 1.87649 A34 1.54325 -0.00025 0.00000 -0.00534 -0.00537 1.53788 A35 1.77916 0.00011 0.00000 -0.01025 -0.01004 1.76912 A36 0.89260 -0.00010 0.00000 -0.00049 -0.00044 0.89216 A37 2.30720 0.00033 0.00000 0.01027 0.00981 2.31701 A38 1.25699 -0.00016 0.00000 0.00378 0.00387 1.26086 A39 1.63100 0.00012 0.00000 -0.02149 -0.02131 1.60969 A40 0.85652 0.00010 0.00000 0.00363 0.00363 0.86016 A41 0.99035 -0.00002 0.00000 0.00143 0.00141 0.99176 A42 2.19829 0.00019 0.00000 0.00358 0.00363 2.20192 A43 1.86925 -0.00048 0.00000 -0.00170 -0.00155 1.86770 A44 1.54633 0.00037 0.00000 0.01804 0.01796 1.56429 A45 1.65330 0.00034 0.00000 0.02658 0.02652 1.67982 A46 2.09492 0.00023 0.00000 0.00237 0.00213 2.09705 A47 1.35016 -0.00031 0.00000 -0.01765 -0.01769 1.33247 A48 0.96935 -0.00009 0.00000 -0.02124 -0.02124 0.94810 A49 2.34332 0.00023 0.00000 -0.00604 -0.00602 2.33730 A50 2.62126 0.00010 0.00000 -0.01974 -0.01987 2.60140 A51 2.35179 0.00002 0.00000 0.00101 0.00106 2.35285 A52 1.90216 0.00017 0.00000 0.00114 0.00104 1.90321 A53 2.02922 -0.00020 0.00000 -0.00216 -0.00211 2.02711 A54 2.35397 0.00009 0.00000 -0.00231 -0.00223 2.35174 A55 1.89943 0.00063 0.00000 0.00380 0.00363 1.90307 A56 2.02976 -0.00072 0.00000 -0.00150 -0.00142 2.02835 A57 1.88479 0.00006 0.00000 -0.00011 -0.00010 1.88469 A58 1.87701 -0.00007 0.00000 0.00123 0.00130 1.87831 A59 1.92043 0.00003 0.00000 0.00473 0.00471 1.92515 A60 1.97968 -0.00011 0.00000 0.00067 0.00051 1.98019 A61 2.78175 0.00000 0.00000 -0.00530 -0.00531 2.77644 A62 1.51401 -0.00011 0.00000 0.01142 0.01124 1.52525 A63 1.85416 0.00009 0.00000 0.00053 0.00038 1.85454 A64 1.90678 0.00006 0.00000 -0.00237 -0.00220 1.90458 A65 1.92100 0.00000 0.00000 -0.00471 -0.00464 1.91636 A66 1.98465 -0.00033 0.00000 -0.00298 -0.00313 1.98152 A67 1.87619 0.00009 0.00000 0.00275 0.00286 1.87905 A68 1.91726 0.00005 0.00000 0.00459 0.00451 1.92177 A69 1.58416 -0.00033 0.00000 -0.01241 -0.01254 1.57161 A70 2.73766 0.00017 0.00000 0.00827 0.00817 2.74583 A71 1.90550 0.00013 0.00000 -0.00008 0.00010 1.90561 A72 1.91876 0.00016 0.00000 -0.00405 -0.00391 1.91486 A73 1.85661 -0.00008 0.00000 0.00010 -0.00014 1.85647 D1 -0.01020 0.00001 0.00000 0.00332 0.00332 -0.00688 D2 -2.98627 0.00017 0.00000 0.00554 0.00562 -2.98065 D3 2.96143 -0.00015 0.00000 0.00117 0.00110 2.96253 D4 -0.01464 0.00001 0.00000 0.00340 0.00340 -0.01124 D5 0.00591 0.00012 0.00000 0.00661 0.00664 0.01255 D6 1.80749 0.00016 0.00000 0.00558 0.00567 1.81316 D7 -2.73753 -0.00010 0.00000 0.00837 0.00834 -2.72919 D8 -2.96507 0.00028 0.00000 0.00875 0.00886 -2.95620 D9 -1.16348 0.00032 0.00000 0.00773 0.00789 -1.15559 D10 0.57468 0.00006 0.00000 0.01052 0.01056 0.58524 D11 2.94610 -0.00016 0.00000 -0.00136 -0.00147 2.94462 D12 1.14019 -0.00023 0.00000 0.00074 0.00060 1.14080 D13 -0.59040 -0.00007 0.00000 -0.00253 -0.00255 -0.59295 D14 -0.02908 0.00001 0.00000 0.00079 0.00075 -0.02832 D15 -1.83498 -0.00007 0.00000 0.00290 0.00283 -1.83215 D16 2.71761 0.00009 0.00000 -0.00037 -0.00032 2.71729 D17 3.13560 0.00005 0.00000 -0.02566 -0.02560 3.11000 D18 -0.91436 0.00029 0.00000 -0.02479 -0.02466 -0.93902 D19 1.02104 -0.00013 0.00000 -0.02375 -0.02358 0.99746 D20 -2.54269 -0.00010 0.00000 0.00664 0.00657 -2.53613 D21 -1.49946 -0.00007 0.00000 -0.01147 -0.01162 -1.51108 D22 2.77133 -0.00016 0.00000 -0.01525 -0.01527 2.75607 D23 0.61099 -0.00010 0.00000 -0.01318 -0.01316 0.59783 D24 1.25998 0.00011 0.00000 -0.01259 -0.01266 1.24733 D25 -0.75241 0.00002 0.00000 -0.01636 -0.01631 -0.76871 D26 -2.91275 0.00008 0.00000 -0.01430 -0.01420 -2.92695 D27 1.09824 -0.00040 0.00000 -0.03199 -0.03198 1.06627 D28 -2.96306 -0.00022 0.00000 -0.02867 -0.02866 -2.99172 D29 -0.86185 -0.00003 0.00000 -0.02840 -0.02853 -0.89038 D30 2.53136 -0.00027 0.00000 -0.00251 -0.00243 2.52893 D31 -0.50478 0.00007 0.00000 -0.02330 -0.02330 -0.52808 D32 1.60662 0.00009 0.00000 -0.02336 -0.02314 1.58348 D33 -2.66338 0.00007 0.00000 -0.01935 -0.01936 -2.68273 D34 3.01839 -0.00014 0.00000 -0.02016 -0.02025 2.99814 D35 -1.15340 -0.00012 0.00000 -0.02021 -0.02009 -1.17349 D36 0.85979 -0.00014 0.00000 -0.01620 -0.01631 0.84348 D37 -0.10384 0.00002 0.00000 0.03171 0.03170 -0.07214 D38 -0.14931 0.00021 0.00000 0.04988 0.05006 -0.09925 D39 -1.86339 -0.00001 0.00000 0.03131 0.03143 -1.83197 D40 1.79388 0.00009 0.00000 0.02253 0.02271 1.81659 D41 -0.58493 -0.00017 0.00000 0.02200 0.02203 -0.56289 D42 -0.98893 0.00007 0.00000 0.02451 0.02451 -0.96442 D43 -0.16346 0.00003 0.00000 0.04586 0.04580 -0.11765 D44 -0.20893 0.00022 0.00000 0.06403 0.06416 -0.14476 D45 -1.92300 0.00000 0.00000 0.04545 0.04553 -1.87748 D46 1.73427 0.00010 0.00000 0.03667 0.03682 1.77108 D47 -0.64454 -0.00016 0.00000 0.03614 0.03614 -0.60840 D48 -1.04854 0.00008 0.00000 0.03866 0.03861 -1.00993 D49 1.68423 0.00010 0.00000 0.02685 0.02669 1.71092 D50 1.63876 0.00029 0.00000 0.04502 0.04505 1.68381 D51 -0.07532 0.00007 0.00000 0.02644 0.02641 -0.04890 D52 -2.70123 0.00017 0.00000 0.01766 0.01770 -2.68353 D53 1.20315 -0.00009 0.00000 0.01714 0.01702 1.22017 D54 0.79914 0.00015 0.00000 0.01965 0.01950 0.81864 D55 -1.93031 0.00023 0.00000 0.02075 0.02056 -1.90975 D56 -1.97578 0.00041 0.00000 0.03893 0.03892 -1.93686 D57 2.59332 0.00019 0.00000 0.02035 0.02029 2.61361 D58 -0.03259 0.00029 0.00000 0.01157 0.01158 -0.02102 D59 -2.41140 0.00003 0.00000 0.01104 0.01090 -2.40050 D60 -2.81540 0.00027 0.00000 0.01356 0.01337 -2.80203 D61 0.42869 0.00011 0.00000 0.02492 0.02491 0.45360 D62 0.38323 0.00030 0.00000 0.04309 0.04327 0.42649 D63 -1.33085 0.00008 0.00000 0.02452 0.02463 -1.30622 D64 2.32642 0.00018 0.00000 0.01574 0.01592 2.34234 D65 -0.05239 -0.00008 0.00000 0.01521 0.01524 -0.03715 D66 -0.45639 0.00016 0.00000 0.01773 0.01771 -0.43868 D67 0.80649 0.00040 0.00000 0.03020 0.03008 0.83657 D68 0.76102 0.00059 0.00000 0.04837 0.04844 0.80946 D69 -0.95306 0.00037 0.00000 0.02980 0.02980 -0.92325 D70 2.70421 0.00047 0.00000 0.02101 0.02109 2.72530 D71 0.32541 0.00021 0.00000 0.02049 0.02041 0.34582 D72 -0.07860 0.00045 0.00000 0.02300 0.02289 -0.05571 D73 1.23029 0.00005 0.00000 -0.00544 -0.00545 1.22484 D74 -1.91782 -0.00006 0.00000 -0.00670 -0.00671 -1.92452 D75 0.84020 0.00000 0.00000 -0.01061 -0.01056 0.82964 D76 -2.30790 -0.00011 0.00000 -0.01187 -0.01181 -2.31972 D77 -0.40979 0.00007 0.00000 -0.00820 -0.00828 -0.41806 D78 2.72529 -0.00005 0.00000 -0.00946 -0.00953 2.71576 D79 -3.10823 -0.00008 0.00000 -0.00401 -0.00415 -3.11239 D80 0.02685 -0.00019 0.00000 -0.00527 -0.00541 0.02144 D81 1.24037 0.00022 0.00000 0.01267 0.01266 1.25302 D82 -1.90774 0.00011 0.00000 0.01141 0.01140 -1.89634 D83 0.69796 -0.00022 0.00000 0.01151 0.01184 0.70980 D84 -2.45014 -0.00034 0.00000 0.01025 0.01059 -2.43956 D85 0.18880 0.00010 0.00000 -0.02807 -0.02813 0.16068 D86 2.66507 -0.00005 0.00000 -0.00752 -0.00761 2.65746 D87 1.68933 0.00000 0.00000 -0.05433 -0.05422 1.63511 D88 -2.11759 -0.00016 0.00000 -0.03377 -0.03370 -2.15129 D89 -2.38181 0.00023 0.00000 -0.04860 -0.04843 -2.43025 D90 0.09445 0.00007 0.00000 -0.02804 -0.02792 0.06654 D91 -0.34914 -0.00024 0.00000 -0.06122 -0.06122 -0.41036 D92 2.12712 -0.00039 0.00000 -0.04066 -0.04070 2.08642 D93 -1.16045 0.00006 0.00000 -0.01239 -0.01232 -1.17278 D94 1.98835 -0.00002 0.00000 -0.01091 -0.01091 1.97744 D95 -0.74242 0.00004 0.00000 -0.01563 -0.01565 -0.75806 D96 2.40639 -0.00004 0.00000 -0.01415 -0.01424 2.39215 D97 -3.12064 -0.00020 0.00000 -0.01555 -0.01544 -3.13608 D98 0.02816 -0.00028 0.00000 -0.01407 -0.01403 0.01413 D99 0.50017 -0.00011 0.00000 -0.02424 -0.02415 0.47602 D100 -2.63422 -0.00018 0.00000 -0.02275 -0.02274 -2.65696 D101 -1.28259 -0.00004 0.00000 0.00636 0.00648 -1.27611 D102 1.86621 -0.00011 0.00000 0.00784 0.00789 1.87410 D103 -0.75988 -0.00029 0.00000 0.01551 0.01499 -0.74489 D104 2.38892 -0.00037 0.00000 0.01700 0.01640 2.40532 D105 -2.62114 0.00027 0.00000 -0.00604 -0.00607 -2.62721 D106 -0.00095 0.00004 0.00000 -0.03110 -0.03123 -0.03218 D107 0.09386 0.00007 0.00000 -0.02761 -0.02756 0.06630 D108 2.71406 -0.00016 0.00000 -0.05267 -0.05272 2.66134 D109 2.31741 0.00022 0.00000 -0.02572 -0.02575 2.29166 D110 -1.34558 -0.00001 0.00000 -0.05078 -0.05091 -1.39649 D111 -1.87416 0.00030 0.00000 -0.04171 -0.04173 -1.91589 D112 0.74603 0.00007 0.00000 -0.06677 -0.06689 0.67914 D113 -0.00907 0.00001 0.00000 -0.00363 -0.00346 -0.01254 D114 3.12736 -0.00007 0.00000 -0.00462 -0.00445 3.12292 D115 -0.01123 0.00015 0.00000 0.01074 0.01061 -0.00062 D116 3.13606 0.00009 0.00000 0.01192 0.01174 -3.13538 D117 -0.07074 0.00002 0.00000 0.02362 0.02363 -0.04711 D118 0.76716 0.00002 0.00000 0.01699 0.01697 0.78413 D119 -2.16565 0.00003 0.00000 0.02212 0.02196 -2.14368 D120 2.08703 -0.00004 0.00000 0.02435 0.02428 2.11131 D121 -0.88640 -0.00004 0.00000 0.02090 0.02091 -0.86550 D122 -0.04850 -0.00004 0.00000 0.01427 0.01425 -0.03425 D123 -2.98131 -0.00003 0.00000 0.01940 0.01924 -2.96207 D124 1.27137 -0.00010 0.00000 0.02163 0.02156 1.29293 D125 2.02286 -0.00009 0.00000 0.02396 0.02407 2.04693 D126 2.86076 -0.00009 0.00000 0.01733 0.01741 2.87817 D127 -0.07205 -0.00008 0.00000 0.02246 0.02240 -0.04965 D128 -2.10256 -0.00015 0.00000 0.02469 0.02472 -2.07784 D129 -2.23077 0.00006 0.00000 0.02053 0.02063 -2.21014 D130 -1.39287 0.00006 0.00000 0.01391 0.01398 -1.37889 D131 1.95751 0.00007 0.00000 0.01904 0.01897 1.97648 D132 -0.07300 0.00000 0.00000 0.02127 0.02128 -0.05171 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.076777 0.001800 NO RMS Displacement 0.016560 0.001200 NO Predicted change in Energy=-3.392751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034183 0.769952 -0.352546 2 1 0 1.476445 1.342495 -1.182137 3 6 0 1.091654 -0.625980 -0.349809 4 1 0 1.574009 -1.163137 -1.180622 5 6 0 0.354883 -1.314460 0.610899 6 1 0 0.227837 -2.406372 0.528751 7 6 0 0.232147 1.399162 0.597251 8 1 0 0.025160 2.479130 0.515728 9 6 0 -1.617806 -0.736550 -0.087523 10 1 0 -2.057058 -1.350891 0.702603 11 6 0 -1.647052 0.668935 -0.164038 12 1 0 -2.150517 1.342634 0.534371 13 6 0 -1.522236 -1.244364 -1.484222 14 6 0 -1.539633 1.029486 -1.606381 15 8 0 -1.510896 2.078367 -2.230062 16 8 0 -1.490361 -2.351672 -1.996553 17 8 0 -1.467154 -0.148661 -2.369277 18 6 0 0.175143 -0.720796 1.966826 19 1 0 1.061070 -1.024526 2.592066 20 1 0 -0.727453 -1.159583 2.467183 21 6 0 0.070330 0.802209 1.954371 22 1 0 0.873129 1.233672 2.615231 23 1 0 -0.913070 1.118863 2.401777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100738 0.000000 3 C 1.397118 2.171573 0.000000 4 H 2.171165 2.507531 1.100660 0.000000 5 C 2.394671 3.395923 1.392766 2.172260 0.000000 6 H 3.393511 4.305830 2.165143 2.505947 1.102344 7 C 1.393299 2.172030 2.395178 3.395115 2.716430 8 H 2.166406 2.506175 3.395331 4.306117 3.809081 9 C 3.061509 3.885229 2.724371 3.400666 2.171008 10 H 3.894494 4.826201 3.398154 4.094684 2.413958 11 C 2.689752 3.353572 3.035100 3.842547 2.922692 12 H 3.355131 4.012637 3.894726 4.805433 3.652812 13 C 3.445786 3.971798 2.915769 3.112154 2.813897 14 C 2.874716 3.061811 3.353090 3.831923 3.741604 15 O 3.422637 3.250210 4.197870 4.596228 4.802443 16 O 4.338274 4.807502 3.515192 3.386550 3.358502 17 O 3.341817 3.506797 3.294477 3.419172 3.682438 18 C 2.887865 3.983281 2.493147 3.472595 1.491067 19 H 3.448422 4.474364 2.968906 3.809920 2.123155 20 H 3.844131 4.943188 3.395487 4.313145 2.154352 21 C 2.500384 3.479476 2.896908 3.993973 2.523128 22 H 3.008101 3.846536 3.506783 4.543614 3.283124 23 H 3.391140 4.313263 3.825523 4.922059 3.276585 6 7 8 9 10 6 H 0.000000 7 C 3.806153 0.000000 8 H 4.889722 1.102643 0.000000 9 C 2.564079 2.907320 3.661127 0.000000 10 H 2.522897 3.579713 4.363441 1.093003 0.000000 11 C 3.667790 2.155036 2.556400 1.407871 2.235815 12 H 4.439780 2.384163 2.454697 2.234624 2.700392 13 C 2.909481 3.794551 4.500960 1.489220 2.253794 14 C 4.414506 2.851641 3.008885 2.330649 3.356387 15 O 5.545009 3.390165 3.171662 3.539161 4.545176 16 O 3.054891 4.874793 5.651991 2.503848 2.933965 17 O 4.045840 3.752822 4.177983 2.361083 3.351088 18 C 2.216304 2.524521 3.516775 2.726768 2.641590 19 H 2.619360 3.246639 4.202368 3.799935 3.660506 20 H 2.494911 3.311292 4.197003 2.738286 2.217699 21 C 3.514569 1.491412 2.209932 3.063808 3.275445 22 H 4.244965 2.123791 2.584208 4.170302 4.350185 23 H 4.151768 2.155552 2.507546 3.183681 3.208673 11 12 13 14 15 11 C 0.000000 12 H 1.093217 0.000000 13 C 2.327913 3.340960 0.000000 14 C 1.490600 2.248124 2.277196 0.000000 15 O 2.504694 2.931298 3.405429 1.220637 0.000000 16 O 3.536486 4.526509 1.220504 3.403952 4.436236 17 O 2.358793 3.334984 1.409582 1.405452 2.231803 18 C 3.129270 3.423210 3.881359 4.332638 5.319014 19 H 4.218749 4.489081 4.830934 5.348792 6.284574 20 H 3.333537 3.467271 4.031436 4.695273 5.758665 21 C 2.730352 2.690840 4.306814 3.914408 4.651702 22 H 3.794019 3.672096 5.355740 4.866736 5.465707 23 H 2.706395 2.251345 4.588781 4.057820 4.767807 16 17 18 19 20 16 O 0.000000 17 O 2.234439 0.000000 18 C 4.598047 4.671859 0.000000 19 H 5.415398 5.636841 1.126074 0.000000 20 H 4.682740 4.996045 1.121415 1.797957 0.000000 21 C 5.290796 4.686357 1.526659 2.173748 2.179005 22 H 6.301534 5.677420 2.174295 2.266124 2.882959 23 H 5.632334 4.967553 2.181223 2.920198 2.286929 21 22 23 21 C 0.000000 22 H 1.125781 0.000000 23 H 1.125841 1.802569 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 0.870263 -0.780048 1.396861 2 1 0 0.394077 -1.393399 2.177035 3 6 0 0.825974 0.614381 1.471331 4 1 0 0.308892 1.109288 2.307481 5 6 0 1.266428 1.347806 0.372294 6 1 0 1.074406 2.432110 0.321555 7 6 0 1.339893 -1.363467 0.221977 8 1 0 1.225655 -2.448336 0.061261 9 6 0 -0.273918 0.711991 -1.019232 10 1 0 0.167120 1.364906 -1.776757 11 6 0 -0.279614 -0.695798 -1.033252 12 1 0 0.119131 -1.334615 -1.825740 13 6 0 -1.471188 1.142181 -0.245114 14 6 0 -1.464379 -1.135003 -0.242481 15 8 0 -1.937527 -2.216641 0.067590 16 8 0 -1.961221 2.219507 0.052991 17 8 0 -2.156665 -0.000493 0.214600 18 6 0 2.391693 0.828783 -0.456968 19 1 0 3.352525 1.175797 0.016768 20 1 0 2.363542 1.285605 -1.480731 21 6 0 2.411211 -0.693535 -0.570349 22 1 0 3.401854 -1.079391 -0.200047 23 1 0 2.337929 -0.994707 -1.652681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580522 0.8576295 0.6508825 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5937125277 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=895364. SCF Done: E(RAM1) = -0.513320550850E-01 A.U. after 14 cycles Convg = 0.6272D-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 -0.000176621 0.000192585 0.000103838 2 1 0.000016603 0.000019173 0.000033913 3 6 -0.000017095 -0.000463997 0.000005291 4 1 -0.000021045 -0.000000896 -0.000006967 5 6 -0.000108901 0.000633742 0.000863627 6 1 0.000010481 0.000129405 0.000445130 7 6 0.000346830 -0.000224320 0.000756075 8 1 0.000140660 -0.000118750 -0.000155149 9 6 0.000279547 -0.000291825 -0.001720205 10 1 0.000043328 0.000179798 -0.000505236 11 6 -0.000685683 0.000958102 0.001187927 12 1 0.000045521 -0.000036335 0.000347756 13 6 0.000451473 -0.000620767 0.000717127 14 6 -0.000315383 0.001618202 0.000980389 15 8 -0.000215455 0.000447362 0.000113567 16 8 0.000003557 -0.000129477 0.000035746 17 8 0.000174220 -0.001933075 -0.001188494 18 6 0.000018950 0.002260949 -0.000306110 19 1 0.000198400 0.000162583 -0.000389134 20 1 -0.000512299 -0.000264064 -0.000025016 21 6 -0.001498643 -0.001839214 0.000069979 22 1 0.000026130 -0.000291386 -0.000278883 23 1 0.001795424 -0.000387793 -0.001085172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260949 RMS 0.000713749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002355865 RMS 0.000276419 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 36 37 38 Eigenvalues --- -0.06154 -0.00101 0.00163 0.00228 0.00477 Eigenvalues --- 0.00648 0.00743 0.00815 0.00875 0.00925 Eigenvalues --- 0.01086 0.01357 0.01464 0.01540 0.01747 Eigenvalues --- 0.01855 0.01989 0.02028 0.02071 0.02227 Eigenvalues --- 0.02376 0.02530 0.02758 0.03103 0.03183 Eigenvalues --- 0.03930 0.04293 0.04426 0.04924 0.05203 Eigenvalues --- 0.05531 0.06255 0.07801 0.09216 0.09560 Eigenvalues --- 0.11185 0.11401 0.11453 0.11614 0.14409 Eigenvalues --- 0.17659 0.19261 0.20054 0.21812 0.24834 Eigenvalues --- 0.25291 0.27596 0.28140 0.28631 0.29426 Eigenvalues --- 0.31933 0.34677 0.35399 0.35828 0.37881 Eigenvalues --- 0.41310 0.41363 0.42331 0.52039 0.54826 Eigenvalues --- 0.60153 0.93189 0.942751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44686 0.39661 0.29331 0.18358 0.16559 R22 D24 R17 D7 D35 1 0.14074 0.13307 0.13245 -0.12674 -0.12287 RFO step: Lambda0=5.805497373D-07 Lambda=-1.30283590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.01580981 RMS(Int)= 0.00029296 Iteration 2 RMS(Cart)= 0.00022452 RMS(Int)= 0.00012508 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08009 -0.00001 0.00000 -0.00024 -0.00024 2.07985 R2 2.64017 -0.00004 0.00000 0.00159 0.00160 2.64177 R3 2.63295 -0.00026 0.00000 -0.00157 -0.00157 2.63139 R4 2.07995 0.00000 0.00000 -0.00021 -0.00021 2.07974 R5 2.63195 -0.00030 0.00000 -0.00093 -0.00093 2.63101 R6 2.08313 -0.00003 0.00000 -0.00024 -0.00016 2.08297 R7 4.10261 0.00009 0.00000 -0.00340 -0.00340 4.09921 R8 2.81771 -0.00043 0.00000 -0.00205 -0.00184 2.81587 R9 4.84541 -0.00008 0.00000 -0.00005 0.00001 4.84542 R10 2.08369 -0.00003 0.00000 -0.00051 -0.00046 2.08323 R11 4.07243 0.00010 0.00000 0.01360 0.01361 4.08603 R12 2.81836 -0.00042 0.00000 -0.00273 -0.00255 2.81581 R13 4.83090 -0.00003 0.00000 0.00922 0.00931 4.84020 R14 2.06548 -0.00019 0.00000 0.00046 0.00051 2.06598 R15 2.66049 0.00030 0.00000 -0.00145 -0.00174 2.65875 R16 2.81422 0.00000 0.00000 -0.00090 -0.00087 2.81335 R17 5.15285 -0.00007 0.00000 0.00427 0.00412 5.15697 R18 5.17461 -0.00022 0.00000 -0.01487 -0.01503 5.15958 R19 4.25905 -0.00035 0.00000 -0.00208 -0.00214 4.25691 R20 2.06588 0.00018 0.00000 0.00008 0.00008 2.06596 R21 2.81683 -0.00013 0.00000 -0.00301 -0.00305 2.81378 R22 5.15962 -0.00017 0.00000 0.00326 0.00297 5.16259 R23 5.11434 -0.00049 0.00000 0.01478 0.01470 5.12904 R24 2.30642 0.00010 0.00000 0.00025 0.00025 2.30667 R25 2.66372 0.00028 0.00000 -0.00053 -0.00043 2.66329 R26 2.30667 0.00032 0.00000 -0.00050 -0.00050 2.30617 R27 2.65592 0.00236 0.00000 0.01267 0.01276 2.66868 R28 2.12797 -0.00010 0.00000 0.00056 0.00056 2.12853 R29 2.11917 0.00038 0.00000 -0.00158 -0.00136 2.11780 R30 2.88497 -0.00211 0.00000 -0.01525 -0.01508 2.86988 R31 2.12742 -0.00026 0.00000 0.00069 0.00069 2.12811 R32 2.12753 -0.00127 0.00000 -0.00369 -0.00325 2.12428 A1 2.09978 0.00011 0.00000 0.00080 0.00081 2.10059 A2 2.10616 0.00004 0.00000 0.00152 0.00155 2.10771 A3 2.06412 -0.00013 0.00000 -0.00180 -0.00186 2.06226 A4 2.09921 0.00014 0.00000 0.00113 0.00113 2.10035 A5 2.06405 -0.00022 0.00000 -0.00237 -0.00242 2.06163 A6 2.10744 0.00009 0.00000 0.00125 0.00128 2.10872 A7 2.09349 -0.00013 0.00000 -0.00019 -0.00025 2.09323 A8 1.69832 0.00011 0.00000 -0.00466 -0.00463 1.69370 A9 2.08773 -0.00005 0.00000 0.00456 0.00461 2.09235 A10 2.03561 0.00015 0.00000 -0.00463 -0.00459 2.03101 A11 2.09436 -0.00017 0.00000 0.00034 0.00025 2.09461 A12 1.67913 0.00006 0.00000 0.00302 0.00308 1.68221 A13 2.09671 -0.00005 0.00000 -0.00004 0.00010 2.09681 A14 2.02521 0.00022 0.00000 0.00022 0.00021 2.02543 A15 1.55378 0.00005 0.00000 -0.00248 -0.00247 1.55131 A16 1.87769 -0.00024 0.00000 -0.00033 -0.00055 1.87714 A17 1.72403 0.00000 0.00000 0.00921 0.00938 1.73341 A18 0.88057 -0.00004 0.00000 0.00005 0.00015 0.88073 A19 1.31759 0.00006 0.00000 -0.01180 -0.01172 1.30587 A20 2.31604 -0.00023 0.00000 0.00088 0.00040 2.31643 A21 1.52794 -0.00009 0.00000 0.01807 0.01820 1.54614 A22 0.86240 -0.00004 0.00000 -0.00218 -0.00210 0.86030 A23 0.97775 -0.00003 0.00000 -0.00095 -0.00083 0.97692 A24 2.20440 -0.00018 0.00000 -0.00434 -0.00429 2.20011 A25 2.10844 -0.00016 0.00000 -0.00141 -0.00150 2.10694 A26 1.28999 0.00012 0.00000 0.00947 0.00948 1.29947 A27 0.88848 0.00003 0.00000 0.01202 0.01213 0.90061 A28 1.86583 0.00042 0.00000 0.00302 0.00307 1.86890 A29 1.61965 -0.00031 0.00000 -0.01314 -0.01326 1.60640 A30 1.78410 -0.00027 0.00000 -0.02236 -0.02248 1.76161 A31 2.30012 -0.00009 0.00000 0.00742 0.00749 2.30761 A32 2.50051 -0.00013 0.00000 0.01905 0.01911 2.51963 A33 1.87649 -0.00013 0.00000 -0.00064 -0.00083 1.87567 A34 1.53788 0.00004 0.00000 0.00533 0.00531 1.54319 A35 1.76912 0.00012 0.00000 -0.01297 -0.01278 1.75634 A36 0.89216 -0.00030 0.00000 -0.00599 -0.00585 0.88631 A37 2.31701 -0.00013 0.00000 -0.00089 -0.00125 2.31576 A38 1.26086 0.00011 0.00000 0.01428 0.01435 1.27521 A39 1.60969 0.00001 0.00000 -0.01994 -0.01986 1.58982 A40 0.86016 -0.00001 0.00000 -0.00163 -0.00156 0.85859 A41 0.99176 -0.00015 0.00000 -0.00863 -0.00853 0.98323 A42 2.20192 -0.00016 0.00000 -0.00196 -0.00192 2.20001 A43 1.86770 0.00019 0.00000 0.00158 0.00170 1.86941 A44 1.56429 -0.00015 0.00000 0.01157 0.01150 1.57580 A45 1.67982 -0.00016 0.00000 0.02603 0.02596 1.70578 A46 2.09705 -0.00004 0.00000 0.00399 0.00381 2.10086 A47 1.33247 0.00005 0.00000 -0.00868 -0.00871 1.32376 A48 0.94810 0.00022 0.00000 -0.01495 -0.01468 0.93343 A49 2.33730 0.00005 0.00000 -0.01153 -0.01142 2.32588 A50 2.60140 -0.00014 0.00000 -0.02880 -0.02885 2.57254 A51 2.35285 -0.00009 0.00000 -0.00074 -0.00069 2.35215 A52 1.90321 -0.00003 0.00000 -0.00122 -0.00132 1.90188 A53 2.02711 0.00011 0.00000 0.00195 0.00200 2.02912 A54 2.35174 -0.00019 0.00000 0.00149 0.00155 2.35329 A55 1.90307 -0.00040 0.00000 -0.00302 -0.00314 1.89993 A56 2.02835 0.00060 0.00000 0.00152 0.00158 2.02993 A57 1.88469 -0.00016 0.00000 -0.00018 -0.00016 1.88454 A58 1.87831 -0.00017 0.00000 -0.00524 -0.00516 1.87315 A59 1.92515 -0.00013 0.00000 -0.00498 -0.00499 1.92016 A60 1.98019 0.00029 0.00000 0.00157 0.00142 1.98160 A61 2.77644 -0.00013 0.00000 -0.01140 -0.01147 2.76497 A62 1.52525 0.00025 0.00000 0.01285 0.01270 1.53795 A63 1.85454 0.00011 0.00000 0.00154 0.00128 1.85582 A64 1.90458 -0.00012 0.00000 0.00119 0.00143 1.90601 A65 1.91636 0.00001 0.00000 0.00576 0.00582 1.92218 A66 1.98152 0.00023 0.00000 0.00199 0.00180 1.98333 A67 1.87905 -0.00010 0.00000 -0.00325 -0.00317 1.87588 A68 1.92177 -0.00011 0.00000 -0.00469 -0.00476 1.91701 A69 1.57161 0.00021 0.00000 -0.00903 -0.00923 1.56239 A70 2.74583 -0.00002 0.00000 0.00581 0.00578 2.75162 A71 1.90561 -0.00019 0.00000 -0.00099 -0.00081 1.90480 A72 1.91486 0.00014 0.00000 0.00708 0.00722 1.92208 A73 1.85647 0.00000 0.00000 -0.00049 -0.00067 1.85580 D1 -0.00688 0.00000 0.00000 0.00338 0.00337 -0.00350 D2 -2.98065 -0.00012 0.00000 0.00324 0.00332 -2.97733 D3 2.96253 0.00014 0.00000 0.00689 0.00679 2.96932 D4 -0.01124 0.00002 0.00000 0.00675 0.00674 -0.00450 D5 0.01255 0.00002 0.00000 0.00254 0.00257 0.01512 D6 1.81316 -0.00006 0.00000 0.00259 0.00268 1.81584 D7 -2.72919 -0.00003 0.00000 0.00098 0.00092 -2.72827 D8 -2.95620 -0.00013 0.00000 -0.00091 -0.00079 -2.95699 D9 -1.15559 -0.00021 0.00000 -0.00085 -0.00068 -1.15627 D10 0.58524 -0.00017 0.00000 -0.00246 -0.00243 0.58281 D11 2.94462 0.00020 0.00000 0.00554 0.00538 2.95000 D12 1.14080 0.00026 0.00000 0.00635 0.00618 1.14697 D13 -0.59295 0.00014 0.00000 0.00373 0.00368 -0.58927 D14 -0.02832 0.00007 0.00000 0.00541 0.00534 -0.02298 D15 -1.83215 0.00013 0.00000 0.00622 0.00614 -1.82601 D16 2.71729 0.00001 0.00000 0.00360 0.00365 2.72093 D17 3.11000 -0.00007 0.00000 -0.02700 -0.02702 3.08298 D18 -0.93902 -0.00029 0.00000 -0.03269 -0.03270 -0.97173 D19 0.99746 0.00009 0.00000 -0.02582 -0.02576 0.97170 D20 -2.53613 -0.00012 0.00000 -0.00323 -0.00324 -2.53937 D21 -1.51108 0.00013 0.00000 -0.01673 -0.01697 -1.52805 D22 2.75607 0.00016 0.00000 -0.01300 -0.01301 2.74305 D23 0.59783 0.00004 0.00000 -0.01790 -0.01786 0.57997 D24 1.24733 0.00002 0.00000 -0.01758 -0.01774 1.22959 D25 -0.76871 0.00005 0.00000 -0.01384 -0.01378 -0.78250 D26 -2.92695 -0.00008 0.00000 -0.01874 -0.01863 -2.94558 D27 1.06627 0.00014 0.00000 -0.02597 -0.02601 1.04025 D28 -2.99172 -0.00005 0.00000 -0.02620 -0.02624 -3.01796 D29 -0.89038 -0.00007 0.00000 -0.02202 -0.02226 -0.91264 D30 2.52893 -0.00009 0.00000 0.00721 0.00733 2.53626 D31 -0.52808 0.00007 0.00000 -0.01423 -0.01426 -0.54234 D32 1.58348 -0.00009 0.00000 -0.01650 -0.01636 1.56712 D33 -2.68273 -0.00020 0.00000 -0.02138 -0.02139 -2.70413 D34 2.99814 0.00012 0.00000 -0.01576 -0.01585 2.98228 D35 -1.17349 -0.00004 0.00000 -0.01802 -0.01795 -1.19144 D36 0.84348 -0.00016 0.00000 -0.02290 -0.02299 0.82050 D37 -0.07214 0.00007 0.00000 0.03340 0.03337 -0.03877 D38 -0.09925 0.00009 0.00000 0.04815 0.04815 -0.05110 D39 -1.83197 0.00020 0.00000 0.02777 0.02790 -1.80407 D40 1.81659 0.00023 0.00000 0.01913 0.01930 1.83589 D41 -0.56289 0.00019 0.00000 0.02617 0.02616 -0.53673 D42 -0.96442 0.00042 0.00000 0.03138 0.03151 -0.93291 D43 -0.11765 0.00017 0.00000 0.05177 0.05175 -0.06590 D44 -0.14476 0.00020 0.00000 0.06652 0.06653 -0.07823 D45 -1.87748 0.00031 0.00000 0.04614 0.04628 -1.83120 D46 1.77108 0.00034 0.00000 0.03750 0.03768 1.80876 D47 -0.60840 0.00029 0.00000 0.04454 0.04454 -0.56386 D48 -1.00993 0.00053 0.00000 0.04976 0.04989 -0.96004 D49 1.71092 -0.00015 0.00000 0.02774 0.02758 1.73850 D50 1.68381 -0.00013 0.00000 0.04249 0.04237 1.72617 D51 -0.04890 -0.00002 0.00000 0.02211 0.02211 -0.02679 D52 -2.68353 0.00001 0.00000 0.01347 0.01351 -2.67002 D53 1.22017 -0.00003 0.00000 0.02051 0.02038 1.24055 D54 0.81864 0.00020 0.00000 0.02572 0.02572 0.84436 D55 -1.90975 0.00000 0.00000 0.02194 0.02177 -1.88798 D56 -1.93686 0.00002 0.00000 0.03669 0.03656 -1.90030 D57 2.61361 0.00013 0.00000 0.01631 0.01631 2.62992 D58 -0.02102 0.00016 0.00000 0.00767 0.00771 -0.01331 D59 -2.40050 0.00012 0.00000 0.01471 0.01457 -2.38593 D60 -2.80203 0.00035 0.00000 0.01992 0.01992 -2.78211 D61 0.45360 -0.00010 0.00000 0.02499 0.02488 0.47848 D62 0.42649 -0.00007 0.00000 0.03973 0.03966 0.46616 D63 -1.30622 0.00003 0.00000 0.01935 0.01941 -1.28681 D64 2.34234 0.00006 0.00000 0.01072 0.01081 2.35315 D65 -0.03715 0.00002 0.00000 0.01775 0.01767 -0.01947 D66 -0.43868 0.00026 0.00000 0.02297 0.02302 -0.41565 D67 0.83657 -0.00004 0.00000 0.02823 0.02809 0.86466 D68 0.80946 -0.00001 0.00000 0.04298 0.04287 0.85233 D69 -0.92325 0.00009 0.00000 0.02260 0.02262 -0.90064 D70 2.72530 0.00013 0.00000 0.01396 0.01402 2.73932 D71 0.34582 0.00008 0.00000 0.02100 0.02088 0.36670 D72 -0.05571 0.00032 0.00000 0.02622 0.02623 -0.02948 D73 1.22484 0.00006 0.00000 -0.00920 -0.00920 1.21563 D74 -1.92452 -0.00003 0.00000 -0.01107 -0.01106 -1.93558 D75 0.82964 0.00010 0.00000 -0.01368 -0.01361 0.81603 D76 -2.31972 0.00001 0.00000 -0.01555 -0.01547 -2.33518 D77 -0.41806 0.00004 0.00000 -0.01161 -0.01169 -0.42975 D78 2.71576 -0.00005 0.00000 -0.01348 -0.01354 2.70222 D79 -3.11239 -0.00008 0.00000 -0.00513 -0.00523 -3.11762 D80 0.02144 -0.00017 0.00000 -0.00699 -0.00709 0.01435 D81 1.25302 0.00000 0.00000 0.00644 0.00645 1.25947 D82 -1.89634 -0.00009 0.00000 0.00457 0.00459 -1.89174 D83 0.70980 -0.00011 0.00000 0.00726 0.00746 0.71726 D84 -2.43956 -0.00020 0.00000 0.00539 0.00560 -2.43396 D85 0.16068 0.00002 0.00000 -0.02809 -0.02802 0.13266 D86 2.65746 0.00012 0.00000 -0.00653 -0.00663 2.65083 D87 1.63511 0.00001 0.00000 -0.05125 -0.05112 1.58399 D88 -2.15129 0.00011 0.00000 -0.02969 -0.02973 -2.18102 D89 -2.43025 -0.00009 0.00000 -0.05303 -0.05287 -2.48312 D90 0.06654 0.00001 0.00000 -0.03147 -0.03149 0.03505 D91 -0.41036 0.00014 0.00000 -0.05847 -0.05841 -0.46878 D92 2.08642 0.00024 0.00000 -0.03691 -0.03702 2.04939 D93 -1.17278 -0.00004 0.00000 -0.01256 -0.01249 -1.18527 D94 1.97744 -0.00014 0.00000 -0.01161 -0.01160 1.96583 D95 -0.75806 -0.00008 0.00000 -0.01706 -0.01704 -0.77510 D96 2.39215 -0.00017 0.00000 -0.01611 -0.01615 2.37600 D97 -3.13608 -0.00002 0.00000 -0.00703 -0.00690 3.14021 D98 0.01413 -0.00011 0.00000 -0.00608 -0.00601 0.00812 D99 0.47602 0.00006 0.00000 -0.01303 -0.01297 0.46305 D100 -2.65696 -0.00003 0.00000 -0.01208 -0.01208 -2.66903 D101 -1.27611 -0.00001 0.00000 0.00525 0.00535 -1.27076 D102 1.87410 -0.00011 0.00000 0.00621 0.00624 1.88034 D103 -0.74489 -0.00030 0.00000 0.01010 0.00958 -0.73531 D104 2.40532 -0.00039 0.00000 0.01105 0.01047 2.41580 D105 -2.62721 -0.00002 0.00000 -0.00907 -0.00893 -2.63614 D106 -0.03218 0.00000 0.00000 -0.03246 -0.03239 -0.06457 D107 0.06630 0.00001 0.00000 -0.03127 -0.03133 0.03497 D108 2.66134 0.00003 0.00000 -0.05466 -0.05480 2.60654 D109 2.29166 -0.00012 0.00000 -0.03524 -0.03527 2.25639 D110 -1.39649 -0.00010 0.00000 -0.05863 -0.05874 -1.45523 D111 -1.91589 -0.00012 0.00000 -0.04093 -0.04096 -1.95685 D112 0.67914 -0.00009 0.00000 -0.06432 -0.06442 0.61471 D113 -0.01254 0.00011 0.00000 0.00320 0.00333 -0.00920 D114 3.12292 0.00004 0.00000 0.00172 0.00185 3.12477 D115 -0.00062 0.00000 0.00000 0.00165 0.00153 0.00091 D116 -3.13538 -0.00007 0.00000 0.00240 0.00223 -3.13316 D117 -0.04711 -0.00005 0.00000 0.02235 0.02233 -0.02479 D118 0.78413 0.00006 0.00000 0.02064 0.02062 0.80476 D119 -2.14368 0.00005 0.00000 0.02589 0.02575 -2.11793 D120 2.11131 0.00008 0.00000 0.02305 0.02293 2.13424 D121 -0.86550 -0.00013 0.00000 0.01791 0.01792 -0.84758 D122 -0.03425 -0.00001 0.00000 0.01620 0.01621 -0.01804 D123 -2.96207 -0.00002 0.00000 0.02145 0.02134 -2.94073 D124 1.29293 0.00000 0.00000 0.01861 0.01852 1.31145 D125 2.04693 -0.00017 0.00000 0.01755 0.01770 2.06463 D126 2.87817 -0.00005 0.00000 0.01584 0.01600 2.89417 D127 -0.04965 -0.00006 0.00000 0.02109 0.02113 -0.02852 D128 -2.07784 -0.00004 0.00000 0.01825 0.01831 -2.05953 D129 -2.21014 -0.00010 0.00000 0.02332 0.02337 -2.18677 D130 -1.37889 0.00002 0.00000 0.02161 0.02167 -1.35722 D131 1.97648 0.00001 0.00000 0.02686 0.02680 2.00327 D132 -0.05171 0.00003 0.00000 0.02402 0.02398 -0.02774 Item Value Threshold Converged? Maximum Force 0.002356 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.066965 0.001800 NO RMS Displacement 0.015827 0.001200 NO Predicted change in Energy=-2.660521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033456 0.759135 -0.359783 2 1 0 1.473756 1.324446 -1.195188 3 6 0 1.091278 -0.637538 -0.343689 4 1 0 1.574712 -1.183471 -1.167980 5 6 0 0.352395 -1.313854 0.623302 6 1 0 0.228500 -2.407058 0.555961 7 6 0 0.236095 1.394792 0.588440 8 1 0 0.027686 2.473666 0.499687 9 6 0 -1.612908 -0.747455 -0.099370 10 1 0 -2.056250 -1.374306 0.678927 11 6 0 -1.655713 0.657733 -0.155249 12 1 0 -2.158228 1.315036 0.559343 13 6 0 -1.504852 -1.237711 -1.500932 14 6 0 -1.555407 1.042325 -1.590209 15 8 0 -1.544136 2.100090 -2.198742 16 8 0 -1.454924 -2.339006 -2.024963 17 8 0 -1.465223 -0.130374 -2.371855 18 6 0 0.163755 -0.708233 1.971643 19 1 0 1.040453 -1.021496 2.605663 20 1 0 -0.748417 -1.137789 2.460904 21 6 0 0.079905 0.807961 1.949144 22 1 0 0.897685 1.232577 2.596558 23 1 0 -0.890864 1.148447 2.402276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100610 0.000000 3 C 1.397962 2.172721 0.000000 4 H 2.172524 2.510096 1.100549 0.000000 5 C 2.393237 3.394846 1.392273 2.172499 0.000000 6 H 3.392834 4.305961 2.164476 2.506277 1.102261 7 C 1.392469 2.172114 2.393860 3.394753 2.711366 8 H 2.165613 2.506876 3.394422 4.306862 3.803423 9 C 3.056283 3.875704 2.717424 3.390127 2.169211 10 H 3.895738 4.822501 3.390502 4.078158 2.410045 11 C 2.698841 3.364454 3.042893 3.853739 2.919896 12 H 3.367590 4.033581 3.897089 4.812591 3.635709 13 C 3.425291 3.940841 2.905049 3.097985 2.822681 14 C 2.880339 3.067810 3.373528 3.863948 3.753787 15 O 3.438591 3.273593 4.228620 4.644508 4.818275 16 O 4.308519 4.763043 3.493540 3.353860 3.366103 17 O 3.329122 3.484055 3.302479 3.435045 3.698016 18 C 2.888788 3.984558 2.495207 3.474749 1.490095 19 H 3.458983 4.487500 2.974674 3.814715 2.118644 20 H 3.837925 4.936361 3.391235 4.309039 2.149318 21 C 2.498557 3.477988 2.892996 3.989575 2.516785 22 H 2.997088 3.836357 3.489966 4.524091 3.267322 23 H 3.388737 4.308613 3.828701 4.925813 3.282280 6 7 8 9 10 6 H 0.000000 7 C 3.801996 0.000000 8 H 4.885178 1.102398 0.000000 9 C 2.564084 2.912235 3.664156 0.000000 10 H 2.510335 3.595961 4.379704 1.093271 0.000000 11 C 3.667291 2.162236 2.561325 1.406950 2.232815 12 H 4.421591 2.395828 2.474713 2.232744 2.693930 13 C 2.933034 3.785028 4.486142 1.488758 2.252661 14 C 4.436960 2.842573 2.987070 2.330069 3.352601 15 O 5.571805 3.381575 3.145108 3.538446 4.540338 16 O 3.082162 4.861139 5.633277 2.503178 2.933132 17 O 4.077266 3.739512 4.153980 2.359404 3.347231 18 C 2.212319 2.518173 3.508511 2.728949 2.653901 19 H 2.603906 3.248788 4.204400 3.799029 3.664199 20 H 2.488819 3.299902 4.182262 2.730331 2.223018 21 C 3.507048 1.490061 2.208670 3.079179 3.307401 22 H 4.225966 2.120508 2.587289 4.182300 4.381653 23 H 4.159744 2.149587 2.493949 3.220873 3.269914 11 12 13 14 15 11 C 0.000000 12 H 1.093257 0.000000 13 C 2.329449 3.344869 0.000000 14 C 1.488987 2.249075 2.282343 0.000000 15 O 2.503739 2.932653 3.410190 1.220371 0.000000 16 O 3.537880 4.530486 1.220636 3.410647 4.443392 17 O 2.360242 3.340866 1.409352 1.412206 2.238562 18 C 3.114481 3.388187 3.888877 4.325131 5.309960 19 H 4.208533 4.458516 4.836263 5.348194 6.285435 20 H 3.300203 3.408790 4.034640 4.670722 5.729688 21 C 2.731923 2.682892 4.312684 3.905917 4.638110 22 H 3.797727 3.673642 5.353870 4.856220 5.450685 23 H 2.714171 2.242847 4.615816 4.048804 4.743601 16 17 18 19 20 16 O 0.000000 17 O 2.235732 0.000000 18 C 4.610033 4.674768 0.000000 19 H 5.422678 5.643420 1.126372 0.000000 20 H 4.697348 4.988412 1.120693 1.798481 0.000000 21 C 5.296473 4.683900 1.518678 2.168082 2.175767 22 H 6.296780 5.667988 2.167007 2.258608 2.889064 23 H 5.664004 4.975700 2.178285 2.912044 2.291420 21 22 23 21 C 0.000000 22 H 1.126148 0.000000 23 H 1.124123 1.801036 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 -0.858813 0.744373 1.414119 2 1 0 -0.373081 1.333708 2.206641 3 6 0 -0.833339 -0.652719 1.456315 4 1 0 -0.324464 -1.174823 2.280731 5 6 0 -1.282639 -1.351331 0.338954 6 1 0 -1.110481 -2.437444 0.263459 7 6 0 -1.326830 1.358383 0.255273 8 1 0 -1.200082 2.444718 0.117107 9 6 0 0.278847 -0.708086 -1.022469 10 1 0 -0.152648 -1.356408 -1.789758 11 6 0 0.280302 0.698831 -1.032120 12 1 0 -0.129061 1.337255 -1.819551 13 6 0 1.471299 -1.141250 -0.243476 14 6 0 1.463224 1.141079 -0.243326 15 8 0 1.936754 2.222990 0.064153 16 8 0 1.957007 -2.220348 0.055839 17 8 0 2.157249 0.000561 0.216971 18 6 0 -2.394975 -0.798764 -0.484309 19 1 0 -3.360185 -1.159377 -0.029292 20 1 0 -2.355339 -1.226613 -1.519358 21 6 0 -2.407959 0.718602 -0.546051 22 1 0 -3.391865 1.095846 -0.148779 23 1 0 -2.345577 1.062815 -1.614357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570917 0.8580814 0.6508615 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5940030230 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=895364. SCF Done: E(RAM1) = -0.514340459893E-01 A.U. after 18 cycles Convg = 0.6662D-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 -0.000050954 0.000147885 0.000169490 2 1 -0.000045613 -0.000019307 -0.000019608 3 6 -0.000196670 -0.000136418 0.000151429 4 1 -0.000070817 0.000010314 -0.000030602 5 6 0.000741267 -0.000821538 -0.000385930 6 1 -0.000065683 -0.000078404 0.000135879 7 6 0.000991513 0.000915668 -0.000427983 8 1 0.000018946 0.000056232 -0.000233217 9 6 -0.000711325 -0.000447844 -0.000380296 10 1 0.000332853 -0.000029117 -0.000373020 11 6 -0.000983476 0.000538086 0.000686326 12 1 0.000378950 0.000118113 0.000154814 13 6 0.000321727 0.000820982 -0.000182275 14 6 0.000011424 -0.002412700 -0.001342818 15 8 -0.000115548 -0.000635314 -0.000093714 16 8 -0.000001383 0.000190212 0.000003141 17 8 -0.000011847 0.001907070 0.001182050 18 6 0.000711359 -0.002382979 -0.000177831 19 1 0.000143691 0.000066265 0.000098755 20 1 -0.001054872 -0.000264969 0.000637723 21 6 -0.001073636 0.002869400 0.000601051 22 1 0.000090114 0.000064374 0.000008836 23 1 0.000639980 -0.000476012 -0.000182201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869400 RMS 0.000750069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002571137 RMS 0.000288151 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 24 25 26 37 38 39 Eigenvalues --- -0.06159 -0.00114 0.00161 0.00261 0.00478 Eigenvalues --- 0.00643 0.00744 0.00812 0.00883 0.00926 Eigenvalues --- 0.01091 0.01354 0.01464 0.01538 0.01748 Eigenvalues --- 0.01853 0.01989 0.02027 0.02069 0.02231 Eigenvalues --- 0.02382 0.02535 0.02762 0.03102 0.03187 Eigenvalues --- 0.03954 0.04361 0.04432 0.04931 0.05212 Eigenvalues --- 0.05534 0.06315 0.07810 0.09223 0.09565 Eigenvalues --- 0.11203 0.11418 0.11454 0.11617 0.14428 Eigenvalues --- 0.17774 0.19295 0.20080 0.21884 0.24924 Eigenvalues --- 0.25307 0.27642 0.28182 0.28644 0.29470 Eigenvalues --- 0.31966 0.34682 0.35402 0.35828 0.37904 Eigenvalues --- 0.41312 0.41366 0.42346 0.52046 0.54829 Eigenvalues --- 0.60172 0.93212 0.942811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44826 0.39617 0.29342 0.18411 0.16540 R22 R17 D24 D7 D35 1 0.14088 0.13202 0.12983 -0.12607 -0.12458 RFO step: Lambda0=1.619422008D-05 Lambda=-1.27964928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01542524 RMS(Int)= 0.00024604 Iteration 2 RMS(Cart)= 0.00020147 RMS(Int)= 0.00010061 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 -0.00001 0.00000 0.00017 0.00017 2.08002 R2 2.64177 0.00057 0.00000 -0.00190 -0.00189 2.63988 R3 2.63139 0.00000 0.00000 0.00132 0.00135 2.63273 R4 2.07974 -0.00001 0.00000 0.00028 0.00028 2.08002 R5 2.63101 0.00003 0.00000 0.00229 0.00228 2.63329 R6 2.08297 -0.00011 0.00000 0.00057 0.00062 2.08359 R7 4.09921 0.00024 0.00000 -0.01892 -0.01891 4.08030 R8 2.81587 0.00019 0.00000 0.00211 0.00224 2.81812 R9 4.84542 0.00026 0.00000 -0.00857 -0.00849 4.83692 R10 2.08323 -0.00009 0.00000 0.00036 0.00042 2.08365 R11 4.08603 0.00027 0.00000 -0.00086 -0.00085 4.08519 R12 2.81581 0.00028 0.00000 0.00124 0.00140 2.81720 R13 4.84020 0.00028 0.00000 0.00123 0.00127 4.84147 R14 2.06598 -0.00028 0.00000 -0.00043 -0.00039 2.06560 R15 2.65875 0.00026 0.00000 0.00274 0.00248 2.66123 R16 2.81335 -0.00010 0.00000 0.00310 0.00312 2.81647 R17 5.15697 0.00009 0.00000 -0.00796 -0.00820 5.14876 R18 5.15958 0.00026 0.00000 -0.02467 -0.02473 5.13485 R19 4.25691 -0.00012 0.00000 -0.00451 -0.00456 4.25235 R20 2.06596 0.00000 0.00000 -0.00062 -0.00062 2.06534 R21 2.81378 0.00021 0.00000 0.00117 0.00114 2.81492 R22 5.16259 0.00004 0.00000 -0.00276 -0.00286 5.15973 R23 5.12904 0.00007 0.00000 0.02169 0.02154 5.15058 R24 2.30667 -0.00017 0.00000 -0.00013 -0.00013 2.30654 R25 2.66329 -0.00038 0.00000 -0.00186 -0.00178 2.66151 R26 2.30617 -0.00050 0.00000 0.00050 0.00050 2.30666 R27 2.66868 -0.00241 0.00000 -0.01167 -0.01160 2.65709 R28 2.12853 0.00015 0.00000 -0.00095 -0.00095 2.12759 R29 2.11780 0.00081 0.00000 0.00448 0.00476 2.12256 R30 2.86988 0.00257 0.00000 0.01686 0.01702 2.88691 R31 2.12811 0.00009 0.00000 -0.00040 -0.00040 2.12771 R32 2.12428 -0.00058 0.00000 0.00115 0.00139 2.12567 A1 2.10059 -0.00013 0.00000 -0.00072 -0.00072 2.09986 A2 2.10771 -0.00009 0.00000 -0.00090 -0.00088 2.10683 A3 2.06226 0.00019 0.00000 0.00145 0.00143 2.06369 A4 2.10035 -0.00016 0.00000 -0.00083 -0.00081 2.09954 A5 2.06163 0.00030 0.00000 0.00277 0.00271 2.06434 A6 2.10872 -0.00015 0.00000 -0.00219 -0.00216 2.10656 A7 2.09323 0.00023 0.00000 -0.00073 -0.00081 2.09242 A8 1.69370 -0.00010 0.00000 -0.00508 -0.00504 1.68866 A9 2.09235 -0.00006 0.00000 0.00100 0.00111 2.09345 A10 2.03101 -0.00011 0.00000 -0.00118 -0.00118 2.02983 A11 2.09461 0.00012 0.00000 -0.00060 -0.00062 2.09399 A12 1.68221 -0.00009 0.00000 0.00116 0.00120 1.68341 A13 2.09681 0.00003 0.00000 -0.00205 -0.00201 2.09480 A14 2.02543 -0.00007 0.00000 0.00226 0.00227 2.02770 A15 1.55131 -0.00012 0.00000 -0.00611 -0.00615 1.54516 A16 1.87714 0.00012 0.00000 0.00195 0.00182 1.87897 A17 1.73341 0.00002 0.00000 0.01123 0.01141 1.74482 A18 0.88073 0.00017 0.00000 0.00691 0.00702 0.88775 A19 1.30587 -0.00016 0.00000 -0.01574 -0.01568 1.29020 A20 2.31643 0.00006 0.00000 0.00316 0.00290 2.31934 A21 1.54614 0.00018 0.00000 0.01796 0.01805 1.56419 A22 0.86030 -0.00004 0.00000 0.00170 0.00176 0.86206 A23 0.97692 0.00005 0.00000 0.00868 0.00879 0.98571 A24 2.20011 0.00028 0.00000 0.00670 0.00674 2.20685 A25 2.10694 0.00017 0.00000 -0.00594 -0.00601 2.10092 A26 1.29947 -0.00007 0.00000 0.00771 0.00769 1.30716 A27 0.90061 -0.00019 0.00000 0.01087 0.01126 0.91187 A28 1.86890 -0.00043 0.00000 -0.00376 -0.00372 1.86518 A29 1.60640 0.00017 0.00000 -0.00922 -0.00926 1.59714 A30 1.76161 0.00023 0.00000 -0.02135 -0.02146 1.74015 A31 2.30761 0.00004 0.00000 0.01165 0.01175 2.31936 A32 2.51963 0.00023 0.00000 0.02802 0.02808 2.54771 A33 1.87567 0.00022 0.00000 0.00217 0.00202 1.87769 A34 1.54319 -0.00015 0.00000 0.00114 0.00114 1.54434 A35 1.75634 0.00008 0.00000 -0.00619 -0.00607 1.75027 A36 0.88631 0.00000 0.00000 -0.00045 -0.00037 0.88593 A37 2.31576 0.00017 0.00000 0.00237 0.00204 2.31780 A38 1.27521 -0.00012 0.00000 0.00923 0.00928 1.28449 A39 1.58982 0.00017 0.00000 -0.01455 -0.01444 1.57538 A40 0.85859 -0.00001 0.00000 0.00113 0.00119 0.85978 A41 0.98323 0.00001 0.00000 0.00015 0.00022 0.98345 A42 2.20001 0.00019 0.00000 0.00207 0.00208 2.20209 A43 1.86941 -0.00042 0.00000 -0.00164 -0.00154 1.86786 A44 1.57580 0.00027 0.00000 0.01253 0.01244 1.58823 A45 1.70578 0.00020 0.00000 0.02005 0.01993 1.72571 A46 2.10086 0.00019 0.00000 0.00081 0.00070 2.10156 A47 1.32376 -0.00018 0.00000 -0.01004 -0.01002 1.31374 A48 0.93343 -0.00004 0.00000 -0.01291 -0.01282 0.92060 A49 2.32588 0.00014 0.00000 -0.00375 -0.00373 2.32215 A50 2.57254 0.00019 0.00000 -0.01505 -0.01508 2.55746 A51 2.35215 0.00002 0.00000 -0.00037 -0.00033 2.35183 A52 1.90188 0.00014 0.00000 0.00158 0.00149 1.90337 A53 2.02912 -0.00016 0.00000 -0.00121 -0.00116 2.02795 A54 2.35329 0.00017 0.00000 -0.00110 -0.00104 2.35225 A55 1.89993 0.00056 0.00000 0.00379 0.00369 1.90362 A56 2.02993 -0.00072 0.00000 -0.00269 -0.00264 2.02729 A57 1.88454 0.00016 0.00000 0.00015 0.00016 1.88469 A58 1.87315 0.00007 0.00000 0.00774 0.00784 1.88100 A59 1.92016 0.00008 0.00000 0.00235 0.00229 1.92245 A60 1.98160 -0.00015 0.00000 -0.00081 -0.00096 1.98064 A61 2.76497 0.00015 0.00000 -0.00159 -0.00170 2.76327 A62 1.53795 -0.00019 0.00000 0.01081 0.01064 1.54859 A63 1.85582 0.00004 0.00000 -0.00100 -0.00112 1.85469 A64 1.90601 0.00003 0.00000 -0.00150 -0.00142 1.90460 A65 1.92218 -0.00004 0.00000 -0.00647 -0.00636 1.91582 A66 1.98333 -0.00025 0.00000 -0.00225 -0.00240 1.98093 A67 1.87588 -0.00001 0.00000 0.00077 0.00088 1.87676 A68 1.91701 0.00020 0.00000 0.00697 0.00694 1.92395 A69 1.56239 -0.00026 0.00000 -0.01308 -0.01319 1.54920 A70 2.75162 0.00010 0.00000 0.00744 0.00727 2.75889 A71 1.90480 0.00014 0.00000 -0.00019 -0.00002 1.90477 A72 1.92208 -0.00006 0.00000 -0.00743 -0.00733 1.91475 A73 1.85580 0.00000 0.00000 0.00261 0.00239 1.85819 D1 -0.00350 0.00002 0.00000 0.00456 0.00458 0.00107 D2 -2.97733 0.00013 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0.00000 -0.00983 -0.00985 1.95599 D95 -0.77510 0.00005 0.00000 -0.01227 -0.01231 -0.78741 D96 2.37600 0.00000 0.00000 -0.01378 -0.01387 2.36214 D97 3.14021 -0.00007 0.00000 -0.00763 -0.00754 3.13267 D98 0.00812 -0.00012 0.00000 -0.00913 -0.00909 -0.00097 D99 0.46305 -0.00002 0.00000 -0.01051 -0.01044 0.45261 D100 -2.66903 -0.00007 0.00000 -0.01202 -0.01199 -2.68102 D101 -1.27076 -0.00003 0.00000 0.00715 0.00720 -1.26357 D102 1.88034 -0.00008 0.00000 0.00564 0.00564 1.88598 D103 -0.73531 -0.00021 0.00000 0.01256 0.01226 -0.72305 D104 2.41580 -0.00026 0.00000 0.01105 0.01070 2.42650 D105 -2.63614 0.00018 0.00000 -0.00729 -0.00722 -2.64336 D106 -0.06457 0.00000 0.00000 -0.03883 -0.03891 -0.10348 D107 0.03497 0.00004 0.00000 -0.02787 -0.02781 0.00717 D108 2.60654 -0.00015 0.00000 -0.05941 -0.05949 2.54705 D109 2.25639 0.00018 0.00000 -0.02776 -0.02772 2.22867 D110 -1.45523 0.00000 0.00000 -0.05929 -0.05941 -1.51464 D111 -1.95685 0.00030 0.00000 -0.03687 -0.03682 -1.99367 D112 0.61471 0.00012 0.00000 -0.06840 -0.06851 0.54621 D113 -0.00920 0.00001 0.00000 0.00052 0.00065 -0.00856 D114 3.12477 -0.00003 0.00000 0.00041 0.00055 3.12532 D115 0.00091 0.00006 0.00000 0.00516 0.00506 0.00597 D116 -3.13316 0.00002 0.00000 0.00397 0.00383 -3.12933 D117 -0.02479 -0.00005 0.00000 0.02266 0.02266 -0.00212 D118 0.80476 0.00000 0.00000 0.01637 0.01637 0.82113 D119 -2.11793 0.00003 0.00000 0.02327 0.02312 -2.09481 D120 2.13424 -0.00002 0.00000 0.02445 0.02441 2.15865 D121 -0.84758 -0.00008 0.00000 0.02062 0.02063 -0.82695 D122 -0.01804 -0.00002 0.00000 0.01433 0.01433 -0.00371 D123 -2.94073 0.00000 0.00000 0.02123 0.02108 -2.91964 D124 1.31145 -0.00004 0.00000 0.02241 0.02237 1.33382 D125 2.06463 -0.00005 0.00000 0.03092 0.03101 2.09564 D126 2.89417 0.00001 0.00000 0.02463 0.02471 2.91889 D127 -0.02852 0.00003 0.00000 0.03153 0.03147 0.00295 D128 -2.05953 -0.00001 0.00000 0.03271 0.03275 -2.02677 D129 -2.18677 -0.00001 0.00000 0.02515 0.02523 -2.16153 D130 -1.35722 0.00004 0.00000 0.01886 0.01894 -1.33828 D131 2.00327 0.00006 0.00000 0.02576 0.02569 2.02896 D132 -0.02774 0.00002 0.00000 0.02694 0.02698 -0.00076 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.067100 0.001800 NO RMS Displacement 0.015432 0.001200 NO Predicted change in Energy=-2.078034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032473 0.748690 -0.366447 2 1 0 1.469988 1.305649 -1.209010 3 6 0 1.089334 -0.646831 -0.338299 4 1 0 1.573040 -1.199475 -1.158144 5 6 0 0.348324 -1.318292 0.632178 6 1 0 0.229466 -2.412856 0.572982 7 6 0 0.238382 1.395293 0.578159 8 1 0 0.029680 2.473279 0.477349 9 6 0 -1.602293 -0.758853 -0.105572 10 1 0 -2.044977 -1.404636 0.657179 11 6 0 -1.656757 0.647801 -0.145048 12 1 0 -2.155915 1.294617 0.580874 13 6 0 -1.488758 -1.226981 -1.515994 14 6 0 -1.571080 1.047445 -1.577465 15 8 0 -1.579643 2.111760 -2.175051 16 8 0 -1.423589 -2.319590 -2.056132 17 8 0 -1.466225 -0.108302 -2.371369 18 6 0 0.153496 -0.704266 1.977146 19 1 0 1.013730 -1.024583 2.629050 20 1 0 -0.775290 -1.113396 2.458367 21 6 0 0.090090 0.821791 1.946220 22 1 0 0.921588 1.238676 2.580684 23 1 0 -0.872310 1.170972 2.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100698 0.000000 3 C 1.396963 2.171454 0.000000 4 H 2.171254 2.507759 1.100697 0.000000 5 C 2.395354 3.396052 1.393478 2.172395 0.000000 6 H 3.394513 4.306004 2.165329 2.504852 1.102589 7 C 1.393182 2.172295 2.394637 3.395421 2.716348 8 H 2.166054 2.506323 3.394589 4.306498 3.808085 9 C 3.046758 3.862468 2.703991 3.374137 2.159202 10 H 3.892983 4.814903 3.374782 4.053090 2.394989 11 C 2.700213 3.367687 3.042110 3.856214 2.913752 12 H 3.370649 4.043635 3.891754 4.811423 3.619550 13 C 3.403137 3.906742 2.893113 3.082762 2.828047 14 C 2.886920 3.074170 3.388792 3.887155 3.763422 15 O 3.457190 3.298985 4.255223 4.683780 4.833513 16 O 4.278039 4.715163 3.473306 3.322774 3.371837 17 O 3.316269 3.460012 3.309724 3.449595 3.711867 18 C 2.894150 3.990551 2.498074 3.477123 1.491283 19 H 3.481070 4.513187 2.992252 3.832265 2.125213 20 H 3.836006 4.933833 3.393501 4.312913 2.153940 21 C 2.498371 3.477602 2.893850 3.990205 2.524548 22 H 2.989642 3.829753 3.479043 4.510855 3.265485 23 H 3.395227 4.314844 3.836387 4.934200 3.294688 6 7 8 9 10 6 H 0.000000 7 C 3.808163 0.000000 8 H 4.891153 1.102621 0.000000 9 C 2.559590 2.914777 3.667398 0.000000 10 H 2.489315 3.613804 4.401677 1.093066 0.000000 11 C 3.666200 2.161788 2.561995 1.408262 2.237583 12 H 4.408567 2.396415 2.485314 2.234826 2.702609 13 C 2.953373 3.774230 4.468892 1.490410 2.250249 14 C 4.454220 2.835819 2.969460 2.330270 3.351256 15 O 5.594347 3.376198 3.123435 3.538881 4.539064 16 O 3.107013 4.847886 5.612674 2.504499 2.930071 17 O 4.105550 3.723735 4.125226 2.361264 3.344778 18 C 2.212855 2.524384 3.515894 2.724608 2.658216 19 H 2.601882 3.265443 4.222939 3.793725 3.659017 20 H 2.500562 3.294880 4.175721 2.717245 2.222882 21 C 3.516838 1.490800 2.211028 3.093937 3.343219 22 H 4.224167 2.121651 2.596875 4.192383 4.414462 23 H 4.176191 2.155869 2.500670 3.255216 3.330031 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 C 2.328631 3.346701 0.000000 14 C 1.489589 2.249790 2.276746 0.000000 15 O 2.504004 2.931712 3.404381 1.220635 0.000000 16 O 3.537233 4.533497 1.220570 3.404086 4.435692 17 O 2.358920 3.340598 1.408409 1.406069 2.231610 18 C 3.099807 3.358346 3.895158 4.321795 5.307967 19 H 4.198094 4.429488 4.846112 5.354374 6.296160 20 H 3.264440 3.351065 4.039490 4.646554 5.702384 21 C 2.730412 2.670632 4.321707 3.902149 4.630001 22 H 3.798237 3.670612 5.354624 4.851821 5.443845 23 H 2.725570 2.239820 4.643396 4.052309 4.735879 16 17 18 19 20 16 O 0.000000 17 O 2.234051 0.000000 18 C 4.622098 4.678488 0.000000 19 H 5.437692 5.656319 1.125871 0.000000 20 H 4.717615 4.981361 1.123212 1.799337 0.000000 21 C 5.308325 4.682816 1.527686 2.174503 2.180854 22 H 6.297712 5.660285 2.174683 2.265651 2.902860 23 H 5.696858 4.987193 2.181306 2.902520 2.286893 21 22 23 21 C 0.000000 22 H 1.125934 0.000000 23 H 1.124859 1.803061 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 -0.846700 0.711417 1.429592 2 1 0 -0.348871 1.276341 2.232440 3 6 0 -0.839226 -0.685477 1.441216 4 1 0 -0.336227 -1.231293 2.253995 5 6 0 -1.295824 -1.357532 0.309120 6 1 0 -1.139424 -2.444934 0.215311 7 6 0 -1.311283 1.358679 0.286715 8 1 0 -1.167798 2.445950 0.172579 9 6 0 0.274225 -0.707060 -1.022791 10 1 0 -0.147672 -1.358222 -1.792716 11 6 0 0.274987 0.701196 -1.026597 12 1 0 -0.142595 1.344353 -1.805357 13 6 0 1.469083 -1.138049 -0.243120 14 6 0 1.465461 1.138692 -0.245416 15 8 0 1.945283 2.219438 0.057417 16 8 0 1.955191 -2.216242 0.058522 17 8 0 2.156264 0.003326 0.213675 18 6 0 -2.400224 -0.775980 -0.506980 19 1 0 -3.374289 -1.145796 -0.080342 20 1 0 -2.349826 -1.165086 -1.559435 21 6 0 -2.407673 0.751627 -0.520690 22 1 0 -3.384077 1.119766 -0.097801 23 1 0 -2.360085 1.121674 -1.581872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588966 0.8578662 0.6507639 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6288578263 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=895364. SCF Done: E(RAM1) = -0.514600300368E-01 A.U. after 14 cycles Convg = 0.5010D-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 0.000083564 -0.000129016 0.000164067 2 1 0.000053463 0.000023074 0.000071032 3 6 0.000079582 -0.000062128 0.000158644 4 1 0.000016263 -0.000019406 0.000044001 5 6 0.000076341 0.000571362 0.000710837 6 1 -0.000034406 0.000148107 0.000138415 7 6 -0.000514355 -0.000190543 0.000461076 8 1 0.000037862 -0.000150465 -0.000055907 9 6 0.000276703 -0.000881729 -0.001154864 10 1 -0.000298013 0.000379810 -0.000070168 11 6 -0.000091777 0.000863319 0.000733628 12 1 -0.000040403 -0.000030581 0.000103683 13 6 0.000027200 -0.000918154 0.000792034 14 6 -0.000083815 0.001705057 0.001068294 15 8 -0.000146005 0.000576902 0.000096304 16 8 -0.000010296 -0.000042331 0.000083656 17 8 0.000206757 -0.001565436 -0.001440147 18 6 -0.000589770 0.002708970 -0.000176265 19 1 0.000174461 0.000189810 -0.000497084 20 1 0.000382207 0.000131826 -0.000403084 21 6 -0.000921724 -0.002773489 0.000204551 22 1 -0.000100106 -0.000243013 -0.000130035 23 1 0.001416266 -0.000291945 -0.000902668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773489 RMS 0.000718765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002778408 RMS 0.000301955 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 23 24 25 26 38 39 40 Eigenvalues --- -0.06149 -0.00187 0.00167 0.00252 0.00477 Eigenvalues --- 0.00657 0.00749 0.00814 0.00895 0.00934 Eigenvalues --- 0.01122 0.01346 0.01477 0.01539 0.01771 Eigenvalues --- 0.01850 0.01989 0.02027 0.02068 0.02245 Eigenvalues --- 0.02399 0.02539 0.02780 0.03111 0.03194 Eigenvalues --- 0.03973 0.04393 0.04498 0.04938 0.05216 Eigenvalues --- 0.05536 0.06418 0.07818 0.09235 0.09575 Eigenvalues --- 0.11225 0.11437 0.11455 0.11620 0.14448 Eigenvalues --- 0.17929 0.19357 0.20109 0.22011 0.25106 Eigenvalues --- 0.25376 0.27717 0.28246 0.28655 0.29503 Eigenvalues --- 0.32019 0.34696 0.35406 0.35828 0.37944 Eigenvalues --- 0.41315 0.41370 0.42366 0.52072 0.54835 Eigenvalues --- 0.60186 0.93262 0.942911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44652 0.39738 0.29088 0.18549 0.16507 R22 D24 R17 D7 D35 1 0.14252 0.13734 0.13467 -0.12557 -0.11957 RFO step: Lambda0=4.220507602D-06 Lambda=-1.94108610D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01323075 RMS(Int)= 0.00023010 Iteration 2 RMS(Cart)= 0.00016624 RMS(Int)= 0.00010121 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08002 -0.00002 0.00000 -0.00026 -0.00026 2.07976 R2 2.63988 -0.00034 0.00000 0.00141 0.00145 2.64133 R3 2.63273 -0.00015 0.00000 -0.00106 -0.00106 2.63167 R4 2.08002 -0.00002 0.00000 -0.00016 -0.00016 2.07986 R5 2.63329 -0.00033 0.00000 -0.00310 -0.00305 2.63024 R6 2.08359 0.00002 0.00000 -0.00052 -0.00055 2.08305 R7 4.08030 0.00017 0.00000 0.02266 0.02278 4.10308 R8 2.81812 -0.00041 0.00000 -0.00188 -0.00181 2.81631 R9 4.83692 -0.00012 0.00000 0.01493 0.01494 4.85187 R10 2.08365 -0.00001 0.00000 -0.00091 -0.00088 2.08278 R11 4.08519 -0.00004 0.00000 0.00071 0.00079 4.08597 R12 2.81720 -0.00027 0.00000 -0.00037 -0.00038 2.81682 R13 4.84147 -0.00017 0.00000 -0.00864 -0.00860 4.83287 R14 2.06560 0.00002 0.00000 -0.00026 -0.00021 2.06538 R15 2.66123 0.00033 0.00000 -0.00017 -0.00034 2.66089 R16 2.81647 -0.00013 0.00000 -0.00468 -0.00466 2.81181 R17 5.14876 -0.00006 0.00000 -0.00618 -0.00617 5.14259 R18 5.13485 -0.00034 0.00000 -0.05740 -0.05759 5.07726 R19 4.25235 -0.00021 0.00000 0.00009 0.00003 4.25239 R20 2.06534 0.00007 0.00000 0.00014 0.00014 2.06547 R21 2.81492 -0.00008 0.00000 -0.00144 -0.00145 2.81346 R22 5.15973 -0.00013 0.00000 -0.00040 -0.00058 5.15915 R23 5.15058 -0.00044 0.00000 0.01780 0.01770 5.16828 R24 2.30654 0.00000 0.00000 -0.00028 -0.00028 2.30626 R25 2.66151 0.00069 0.00000 0.00406 0.00411 2.66562 R26 2.30666 0.00046 0.00000 -0.00019 -0.00019 2.30647 R27 2.65709 0.00235 0.00000 0.01151 0.01158 2.66866 R28 2.12759 -0.00021 0.00000 0.00023 0.00023 2.12782 R29 2.12256 -0.00029 0.00000 0.00093 0.00115 2.12371 R30 2.88691 -0.00278 0.00000 -0.02044 -0.02039 2.86652 R31 2.12771 -0.00024 0.00000 0.00054 0.00054 2.12824 R32 2.12567 -0.00104 0.00000 -0.00481 -0.00459 2.12108 A1 2.09986 0.00012 0.00000 0.00082 0.00088 2.10074 A2 2.10683 0.00004 0.00000 0.00136 0.00140 2.10823 A3 2.06369 -0.00014 0.00000 -0.00178 -0.00188 2.06181 A4 2.09954 0.00016 0.00000 0.00083 0.00085 2.10039 A5 2.06434 -0.00022 0.00000 -0.00142 -0.00148 2.06287 A6 2.10656 0.00008 0.00000 0.00089 0.00093 2.10748 A7 2.09242 -0.00017 0.00000 0.00028 0.00029 2.09271 A8 1.68866 0.00023 0.00000 0.00517 0.00522 1.69389 A9 2.09345 -0.00009 0.00000 0.00249 0.00250 2.09595 A10 2.02983 0.00022 0.00000 0.00048 0.00043 2.03026 A11 2.09399 -0.00016 0.00000 0.00040 0.00043 2.09442 A12 1.68341 0.00020 0.00000 0.01202 0.01212 1.69552 A13 2.09480 -0.00020 0.00000 -0.00628 -0.00624 2.08856 A14 2.02770 0.00030 0.00000 0.00313 0.00307 2.03077 A15 1.54516 0.00015 0.00000 0.00692 0.00684 1.55201 A16 1.87897 -0.00031 0.00000 -0.00793 -0.00800 1.87097 A17 1.74482 0.00006 0.00000 0.00674 0.00683 1.75165 A18 0.88775 -0.00012 0.00000 0.00562 0.00557 0.89332 A19 1.29020 0.00021 0.00000 0.00533 0.00528 1.29547 A20 2.31934 -0.00028 0.00000 -0.00908 -0.00922 2.31012 A21 1.56419 -0.00008 0.00000 0.01104 0.01112 1.57531 A22 0.86206 0.00000 0.00000 -0.00085 -0.00087 0.86119 A23 0.98571 -0.00002 0.00000 0.00471 0.00471 0.99042 A24 2.20685 -0.00032 0.00000 -0.01012 -0.01010 2.19674 A25 2.10092 -0.00010 0.00000 0.00386 0.00377 2.10469 A26 1.30716 0.00013 0.00000 0.00717 0.00712 1.31428 A27 0.91187 0.00015 0.00000 0.00600 0.00604 0.91792 A28 1.86518 0.00044 0.00000 0.00354 0.00360 1.86878 A29 1.59714 -0.00036 0.00000 -0.01345 -0.01351 1.58362 A30 1.74015 -0.00037 0.00000 -0.01845 -0.01860 1.72156 A31 2.31936 -0.00002 0.00000 0.00714 0.00718 2.32654 A32 2.54771 -0.00011 0.00000 0.01600 0.01608 2.56379 A33 1.87769 -0.00015 0.00000 0.00425 0.00417 1.88186 A34 1.54434 0.00002 0.00000 0.00177 0.00175 1.54609 A35 1.75027 0.00009 0.00000 -0.00750 -0.00740 1.74287 A36 0.88593 -0.00024 0.00000 -0.00619 -0.00615 0.87978 A37 2.31780 -0.00013 0.00000 0.00519 0.00504 2.32284 A38 1.28449 0.00008 0.00000 0.00683 0.00687 1.29136 A39 1.57538 -0.00004 0.00000 -0.01315 -0.01308 1.56230 A40 0.85978 0.00005 0.00000 0.00135 0.00136 0.86114 A41 0.98345 -0.00007 0.00000 -0.00729 -0.00727 0.97618 A42 2.20209 -0.00015 0.00000 -0.00262 -0.00261 2.19948 A43 1.86786 0.00027 0.00000 0.00166 0.00170 1.86957 A44 1.58823 -0.00024 0.00000 0.00960 0.00958 1.59782 A45 1.72571 -0.00026 0.00000 0.01988 0.01982 1.74553 A46 2.10156 -0.00011 0.00000 0.00136 0.00129 2.10286 A47 1.31374 0.00009 0.00000 -0.00556 -0.00562 1.30812 A48 0.92060 0.00024 0.00000 -0.00902 -0.00884 0.91177 A49 2.32215 0.00004 0.00000 -0.00662 -0.00654 2.31560 A50 2.55746 -0.00010 0.00000 -0.02109 -0.02108 2.53638 A51 2.35183 -0.00007 0.00000 0.00118 0.00122 2.35304 A52 1.90337 -0.00009 0.00000 -0.00122 -0.00130 1.90207 A53 2.02795 0.00015 0.00000 0.00006 0.00010 2.02805 A54 2.35225 -0.00021 0.00000 -0.00012 -0.00009 2.35215 A55 1.90362 -0.00045 0.00000 -0.00355 -0.00361 1.90002 A56 2.02729 0.00066 0.00000 0.00367 0.00370 2.03099 A57 1.88469 -0.00018 0.00000 -0.00037 -0.00036 1.88433 A58 1.88100 -0.00024 0.00000 -0.00414 -0.00382 1.87718 A59 1.92245 -0.00007 0.00000 -0.00583 -0.00577 1.91668 A60 1.98064 0.00035 0.00000 0.00380 0.00352 1.98416 A61 2.76327 -0.00019 0.00000 -0.00493 -0.00567 2.75761 A62 1.54859 0.00033 0.00000 0.01462 0.01460 1.56319 A63 1.85469 0.00011 0.00000 -0.00121 -0.00153 1.85316 A64 1.90460 -0.00014 0.00000 0.00410 0.00416 1.90875 A65 1.91582 -0.00002 0.00000 0.00293 0.00306 1.91887 A66 1.98093 0.00029 0.00000 0.00141 0.00123 1.98216 A67 1.87676 -0.00005 0.00000 -0.00181 -0.00168 1.87507 A68 1.92395 -0.00017 0.00000 -0.00682 -0.00687 1.91708 A69 1.54920 0.00027 0.00000 -0.01062 -0.01073 1.53847 A70 2.75889 -0.00003 0.00000 0.00382 0.00374 2.76263 A71 1.90477 -0.00023 0.00000 0.00091 0.00099 1.90576 A72 1.91475 0.00014 0.00000 0.00811 0.00823 1.92299 A73 1.85819 0.00001 0.00000 -0.00219 -0.00231 1.85588 D1 0.00107 -0.00003 0.00000 0.00271 0.00268 0.00375 D2 -2.97081 -0.00014 0.00000 0.00060 0.00058 -2.97023 D3 2.97265 0.00011 0.00000 0.00550 0.00545 2.97810 D4 0.00076 0.00000 0.00000 0.00338 0.00335 0.00411 D5 0.01657 -0.00004 0.00000 0.00320 0.00318 0.01976 D6 1.81910 -0.00005 0.00000 0.00478 0.00483 1.82392 D7 -2.72630 0.00007 0.00000 0.01032 0.01023 -2.71607 D8 -2.95430 -0.00019 0.00000 0.00045 0.00046 -2.95384 D9 -1.15177 -0.00020 0.00000 0.00204 0.00210 -1.14967 D10 0.58601 -0.00008 0.00000 0.00757 0.00750 0.59352 D11 2.95412 0.00013 0.00000 -0.00345 -0.00350 2.95063 D12 1.14881 0.00021 0.00000 -0.00314 -0.00317 1.14564 D13 -0.58795 0.00007 0.00000 0.00587 0.00584 -0.58211 D14 -0.01705 0.00000 0.00000 -0.00557 -0.00560 -0.02265 D15 -1.82237 0.00009 0.00000 -0.00525 -0.00527 -1.82764 D16 2.72406 -0.00006 0.00000 0.00376 0.00374 2.72780 D17 3.05531 0.00010 0.00000 -0.00444 -0.00444 3.05088 D18 -0.99414 -0.00025 0.00000 -0.01434 -0.01436 -1.00850 D19 0.95042 0.00017 0.00000 -0.01018 -0.01017 0.94026 D20 -2.53396 0.00003 0.00000 0.00181 0.00191 -2.53205 D21 -1.54858 0.00020 0.00000 -0.03017 -0.03029 -1.57887 D22 2.71830 0.00024 0.00000 -0.02332 -0.02334 2.69496 D23 0.56251 0.00007 0.00000 -0.02548 -0.02549 0.53702 D24 1.20641 0.00006 0.00000 -0.02124 -0.02133 1.18508 D25 -0.80990 0.00010 0.00000 -0.01439 -0.01438 -0.82428 D26 -2.96569 -0.00007 0.00000 -0.01654 -0.01653 -2.98221 D27 1.01401 0.00012 0.00000 -0.01714 -0.01720 0.99681 D28 -3.04112 -0.00006 0.00000 -0.01838 -0.01843 -3.05955 D29 -0.93533 -0.00016 0.00000 -0.01722 -0.01733 -0.95266 D30 2.53495 -0.00019 0.00000 0.00373 0.00373 2.53868 D31 -0.55922 -0.00008 0.00000 -0.02958 -0.02958 -0.58881 D32 1.54932 -0.00023 0.00000 -0.02881 -0.02874 1.52058 D33 -2.71498 -0.00034 0.00000 -0.03603 -0.03601 -2.75099 D34 2.96649 0.00012 0.00000 -0.02222 -0.02230 2.94419 D35 -1.20816 -0.00003 0.00000 -0.02145 -0.02146 -1.22962 D36 0.81073 -0.00014 0.00000 -0.02867 -0.02873 0.78201 D37 -0.01089 0.00002 0.00000 0.01794 0.01793 0.00704 D38 -0.00792 0.00003 0.00000 0.02666 0.02673 0.01880 D39 -1.78030 0.00018 0.00000 0.01339 0.01346 -1.76683 D40 1.85711 0.00018 0.00000 0.01195 0.01204 1.86915 D41 -0.51654 0.00015 0.00000 0.01426 0.01421 -0.50233 D42 -0.91023 0.00034 0.00000 0.01908 0.01910 -0.89113 D43 -0.02565 0.00008 0.00000 0.02695 0.02685 0.00120 D44 -0.02268 0.00009 0.00000 0.03567 0.03565 0.01297 D45 -1.79506 0.00024 0.00000 0.02239 0.02238 -1.77267 D46 1.84235 0.00024 0.00000 0.02096 0.02096 1.86331 D47 -0.53130 0.00021 0.00000 0.02327 0.02313 -0.50816 D48 -0.92499 0.00040 0.00000 0.02809 0.02803 -0.89697 D49 1.76291 -0.00018 0.00000 0.01583 0.01577 1.77868 D50 1.76588 -0.00018 0.00000 0.02455 0.02456 1.79044 D51 -0.00650 -0.00002 0.00000 0.01127 0.01130 0.00481 D52 -2.65227 -0.00003 0.00000 0.00984 0.00988 -2.64239 D53 1.25726 -0.00006 0.00000 0.01215 0.01205 1.26931 D54 0.86357 0.00014 0.00000 0.01697 0.01694 0.88051 D55 -1.87213 -0.00011 0.00000 0.01211 0.01202 -1.86011 D56 -1.86916 -0.00010 0.00000 0.02083 0.02082 -1.84834 D57 2.64164 0.00005 0.00000 0.00755 0.00756 2.64920 D58 -0.00413 0.00005 0.00000 0.00612 0.00614 0.00201 D59 -2.37778 0.00002 0.00000 0.00843 0.00831 -2.36947 D60 -2.77148 0.00021 0.00000 0.01325 0.01320 -2.75828 D61 0.50163 -0.00014 0.00000 0.01499 0.01495 0.51658 D62 0.50460 -0.00013 0.00000 0.02371 0.02375 0.52835 D63 -1.26778 0.00002 0.00000 0.01044 0.01049 -1.25729 D64 2.36963 0.00001 0.00000 0.00900 0.00906 2.37870 D65 -0.00402 -0.00002 0.00000 0.01131 0.01124 0.00722 D66 -0.39772 0.00018 0.00000 0.01613 0.01613 -0.38159 D67 0.89429 -0.00020 0.00000 0.01911 0.01904 0.91333 D68 0.89726 -0.00019 0.00000 0.02783 0.02783 0.92509 D69 -0.87512 -0.00004 0.00000 0.01456 0.01457 -0.86055 D70 2.76229 -0.00004 0.00000 0.01312 0.01315 2.77544 D71 0.38864 -0.00007 0.00000 0.01543 0.01532 0.40396 D72 -0.00506 0.00012 0.00000 0.02025 0.02021 0.01516 D73 1.20398 0.00009 0.00000 -0.00541 -0.00544 1.19854 D74 -1.94736 0.00009 0.00000 -0.00268 -0.00272 -1.95008 D75 0.80017 0.00013 0.00000 -0.00612 -0.00615 0.79402 D76 -2.35117 0.00012 0.00000 -0.00340 -0.00343 -2.35460 D77 -0.43975 -0.00010 0.00000 -0.01846 -0.01852 -0.45827 D78 2.69210 -0.00010 0.00000 -0.01573 -0.01580 2.67630 D79 -3.12389 -0.00008 0.00000 -0.01026 -0.01030 -3.13419 D80 0.00795 -0.00008 0.00000 -0.00754 -0.00758 0.00038 D81 1.26360 0.00000 0.00000 0.00161 0.00164 1.26524 D82 -1.88774 -0.00001 0.00000 0.00434 0.00436 -1.88338 D83 0.71933 0.00003 0.00000 -0.00260 -0.00242 0.71690 D84 -2.43201 0.00003 0.00000 0.00012 0.00030 -2.43171 D85 0.08935 -0.00005 0.00000 -0.08012 -0.07993 0.00941 D86 2.64171 0.00010 0.00000 -0.01386 -0.01384 2.62787 D87 1.51319 0.00012 0.00000 -0.07886 -0.07871 1.43448 D88 -2.21763 0.00028 0.00000 -0.01261 -0.01261 -2.23025 D89 -2.54518 -0.00012 0.00000 -0.08643 -0.08627 -2.63145 D90 0.00718 0.00004 0.00000 -0.02018 -0.02017 -0.01298 D91 -0.54023 0.00014 0.00000 -0.09198 -0.09188 -0.63211 D92 2.01213 0.00029 0.00000 -0.02572 -0.02578 1.98635 D93 -1.19356 -0.00001 0.00000 -0.00089 -0.00086 -1.19443 D94 1.95599 -0.00004 0.00000 -0.00068 -0.00068 1.95531 D95 -0.78741 -0.00005 0.00000 -0.00265 -0.00265 -0.79006 D96 2.36214 -0.00007 0.00000 -0.00243 -0.00246 2.35968 D97 3.13267 0.00003 0.00000 -0.00305 -0.00298 3.12969 D98 -0.00097 0.00000 0.00000 -0.00283 -0.00279 -0.00376 D99 0.45261 0.00004 0.00000 -0.00301 -0.00296 0.44965 D100 -2.68102 0.00002 0.00000 -0.00280 -0.00278 -2.68380 D101 -1.26357 -0.00001 0.00000 0.00905 0.00913 -1.25444 D102 1.88598 -0.00004 0.00000 0.00926 0.00932 1.89530 D103 -0.72305 -0.00023 0.00000 0.01156 0.01126 -0.71179 D104 2.42650 -0.00026 0.00000 0.01177 0.01145 2.43795 D105 -2.64336 -0.00004 0.00000 -0.01143 -0.01134 -2.65470 D106 -0.10348 0.00002 0.00000 -0.03998 -0.03994 -0.14343 D107 0.00717 0.00004 0.00000 -0.02013 -0.02012 -0.01295 D108 2.54705 0.00009 0.00000 -0.04868 -0.04873 2.49832 D109 2.22867 -0.00006 0.00000 -0.02494 -0.02492 2.20376 D110 -1.51464 -0.00001 0.00000 -0.05349 -0.05352 -1.56816 D111 -1.99367 -0.00012 0.00000 -0.02949 -0.02949 -2.02317 D112 0.54621 -0.00007 0.00000 -0.05804 -0.05810 0.48810 D113 -0.00856 0.00009 0.00000 0.00577 0.00582 -0.00274 D114 3.12532 0.00008 0.00000 0.00793 0.00798 3.13330 D115 0.00597 -0.00006 0.00000 -0.00193 -0.00199 0.00399 D116 -3.12933 -0.00007 0.00000 -0.00175 -0.00183 -3.13115 D117 -0.00212 0.00005 0.00000 0.03597 0.03599 0.03387 D118 0.82113 0.00011 0.00000 0.02927 0.02931 0.85043 D119 -2.09481 0.00009 0.00000 0.03671 0.03664 -2.05817 D120 2.15865 0.00014 0.00000 0.03425 0.03418 2.19284 D121 -0.82695 -0.00008 0.00000 0.01710 0.01709 -0.80986 D122 -0.00371 -0.00002 0.00000 0.01040 0.01041 0.00670 D123 -2.91964 -0.00004 0.00000 0.01785 0.01774 -2.90190 D124 1.33382 0.00001 0.00000 0.01538 0.01528 1.34910 D125 2.09564 -0.00012 0.00000 0.03609 0.03639 2.13203 D126 2.91889 -0.00006 0.00000 0.02939 0.02970 2.94859 D127 0.00295 -0.00008 0.00000 0.03683 0.03703 0.03998 D128 -2.02677 -0.00003 0.00000 0.03437 0.03458 -1.99220 D129 -2.16153 -0.00009 0.00000 0.03861 0.03866 -2.12287 D130 -1.33828 -0.00003 0.00000 0.03192 0.03198 -1.30631 D131 2.02896 -0.00005 0.00000 0.03936 0.03931 2.06827 D132 -0.00076 0.00000 0.00000 0.03690 0.03685 0.03609 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.060855 0.001800 NO RMS Displacement 0.013274 0.001200 NO Predicted change in Energy=-2.303814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039697 0.745528 -0.368144 2 1 0 1.480344 1.300137 -1.210444 3 6 0 1.103587 -0.650235 -0.330593 4 1 0 1.598296 -1.206197 -1.141467 5 6 0 0.358369 -1.316808 0.637709 6 1 0 0.241746 -2.411616 0.584219 7 6 0 0.237455 1.391598 0.569086 8 1 0 0.021924 2.467163 0.462043 9 6 0 -1.604177 -0.768496 -0.112041 10 1 0 -2.052064 -1.414002 0.647741 11 6 0 -1.661987 0.638164 -0.137725 12 1 0 -2.158045 1.274662 0.599466 13 6 0 -1.489310 -1.226829 -1.522967 14 6 0 -1.585861 1.053898 -1.565295 15 8 0 -1.603061 2.124679 -2.150812 16 8 0 -1.412632 -2.314840 -2.070492 17 8 0 -1.479053 -0.100347 -2.371899 18 6 0 0.141785 -0.693596 1.974036 19 1 0 0.981527 -1.028688 2.645156 20 1 0 -0.803530 -1.093075 2.432040 21 6 0 0.099683 0.822329 1.939791 22 1 0 0.945698 1.230333 2.561207 23 1 0 -0.847634 1.194151 2.413274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100559 0.000000 3 C 1.397729 2.172564 0.000000 4 H 2.172393 2.510056 1.100612 0.000000 5 C 2.393571 3.394540 1.391862 2.171433 0.000000 6 H 3.392828 4.304887 2.163819 2.504247 1.102301 7 C 1.392622 2.172525 2.393468 3.395058 2.711972 8 H 2.165432 2.507219 3.393587 4.306943 3.802958 9 C 3.057438 3.872984 2.719143 3.392217 2.171257 10 H 3.905711 4.826729 3.390961 4.070575 2.412413 11 C 2.713617 3.385732 3.057053 3.877965 2.916342 12 H 3.382574 4.063779 3.899806 4.826553 3.612412 13 C 3.408766 3.911786 2.911586 3.111154 2.844387 14 C 2.902037 3.096476 3.414922 3.927660 3.775382 15 O 3.473346 3.327393 4.282440 4.728869 4.844264 16 O 4.275250 4.709252 3.482746 3.340339 3.386276 17 O 3.327858 3.473955 3.337565 3.493844 3.730099 18 C 2.891907 3.988436 2.497650 3.477145 1.490326 19 H 3.497313 4.531876 3.002200 3.840628 2.121599 20 H 3.823477 4.920491 3.386051 4.307147 2.149346 21 C 2.493208 3.472536 2.886332 3.981822 2.517587 22 H 2.970684 3.809996 3.453110 4.480217 3.245416 23 H 3.391101 4.308370 3.838988 4.937654 3.303331 6 7 8 9 10 6 H 0.000000 7 C 3.803247 0.000000 8 H 4.885256 1.102157 0.000000 9 C 2.567499 2.919169 3.666506 0.000000 10 H 2.502166 3.622082 4.404470 1.092954 0.000000 11 C 3.666955 2.162204 2.557443 1.408082 2.231703 12 H 4.398622 2.398545 2.488616 2.233273 2.691186 13 C 2.973299 3.770220 4.457540 1.487943 2.250266 14 C 4.468819 2.827384 2.948286 2.330967 3.347448 15 O 5.609071 3.364930 3.095946 3.539358 4.533847 16 O 3.129508 4.840231 5.598145 2.502678 2.934139 17 O 4.128165 3.717753 4.108073 2.359881 3.342492 18 C 2.212053 2.516162 3.505835 2.721343 2.662897 19 H 2.589832 3.274369 4.231760 3.788891 3.652508 20 H 2.499119 3.275339 4.151814 2.686770 2.201262 21 C 3.509439 1.490598 2.212524 3.105459 3.361635 22 H 4.203311 2.120415 2.605685 4.200408 4.431754 23 H 4.187332 2.148822 2.486764 3.286572 3.371977 11 12 13 14 15 11 C 0.000000 12 H 1.093002 0.000000 13 C 2.329573 3.348042 0.000000 14 C 1.488821 2.249961 2.283162 0.000000 15 O 2.503143 2.931649 3.411705 1.220532 0.000000 16 O 3.538078 4.535289 1.220423 3.410810 4.444327 17 O 2.360169 3.343754 1.410586 1.412196 2.239419 18 C 3.080050 3.324560 3.895361 4.308753 5.291647 19 H 4.184613 4.398543 4.849489 5.353181 6.294849 20 H 3.215249 3.286216 4.016250 4.604370 5.656476 21 C 2.730104 2.664285 4.326042 3.896192 4.618278 22 H 3.799331 3.672004 5.352325 4.844372 5.431312 23 H 2.734938 2.239098 4.665499 4.048909 4.718839 16 17 18 19 20 16 O 0.000000 17 O 2.235898 0.000000 18 C 4.626321 4.676131 0.000000 19 H 5.442749 5.664548 1.125991 0.000000 20 H 4.704945 4.951734 1.123820 1.798887 0.000000 21 C 5.311431 4.683418 1.516896 2.168284 2.174138 22 H 6.291470 5.655586 2.166229 2.260864 2.911135 23 H 5.721573 4.997229 2.176113 2.888012 2.287728 21 22 23 21 C 0.000000 22 H 1.126218 0.000000 23 H 1.122429 1.799788 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 -0.856144 0.693075 1.440541 2 1 0 -0.364017 1.247229 2.254148 3 6 0 -0.861282 -0.704645 1.439928 4 1 0 -0.376177 -1.262798 2.255087 5 6 0 -1.308362 -1.360090 0.296341 6 1 0 -1.158219 -2.447103 0.191817 7 6 0 -1.303587 1.351878 0.298100 8 1 0 -1.149879 2.438146 0.192526 9 6 0 0.286160 -0.707975 -1.025250 10 1 0 -0.126813 -1.350655 -1.806892 11 6 0 0.277527 0.700080 -1.024912 12 1 0 -0.146247 1.340457 -1.802721 13 6 0 1.475815 -1.137728 -0.241663 14 6 0 1.463801 1.145402 -0.243226 15 8 0 1.936154 2.229331 0.059556 16 8 0 1.960118 -2.214927 0.065786 17 8 0 2.161347 0.006795 0.216448 18 6 0 -2.390061 -0.759410 -0.534431 19 1 0 -3.372691 -1.147007 -0.144479 20 1 0 -2.306243 -1.127268 -1.593028 21 6 0 -2.403595 0.757278 -0.513266 22 1 0 -3.377480 1.112731 -0.073302 23 1 0 -2.364829 1.159479 -1.560443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551945 0.8564999 0.6503223 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4225245558 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=895364. SCF Done: E(RAM1) = -0.514191023621E-01 A.U. after 14 cycles Convg = 0.4452D-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 -0.000291378 0.000194724 -0.000295684 2 1 -0.000077379 -0.000042003 -0.000078889 3 6 -0.000142350 -0.000104499 -0.000245045 4 1 -0.000058988 0.000041491 -0.000068090 5 6 0.000040655 -0.000699051 -0.000084882 6 1 -0.000115490 -0.000006767 0.000176437 7 6 0.001127392 0.000591675 -0.000040580 8 1 -0.000013519 0.000117572 0.000041580 9 6 -0.000551410 0.001092286 0.000171006 10 1 0.000655639 -0.000411956 -0.000030043 11 6 -0.000613282 -0.000275237 -0.000054002 12 1 0.000144933 0.000115261 0.000109785 13 6 0.000439289 0.001564270 -0.001110543 14 6 0.000454473 -0.002519772 -0.001310420 15 8 -0.000076970 -0.000921874 -0.000077452 16 8 -0.000171864 -0.000018275 -0.000127567 17 8 -0.000030913 0.001483679 0.001854238 18 6 -0.000942158 -0.004347205 0.000847305 19 1 0.000370523 0.000193761 -0.000074126 20 1 0.000384410 0.000105812 0.000117425 21 6 -0.000462956 0.003958743 -0.000043523 22 1 0.000172845 0.000128892 -0.000005999 23 1 -0.000241501 -0.000241527 0.000329069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347205 RMS 0.000939045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003522698 RMS 0.000361032 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 22 23 24 25 39 40 41 Eigenvalues --- -0.06189 -0.00409 0.00096 0.00272 0.00473 Eigenvalues --- 0.00648 0.00750 0.00815 0.00927 0.00987 Eigenvalues --- 0.01084 0.01328 0.01464 0.01541 0.01787 Eigenvalues --- 0.01850 0.01979 0.02031 0.02061 0.02270 Eigenvalues --- 0.02434 0.02552 0.02794 0.03118 0.03200 Eigenvalues --- 0.04001 0.04386 0.04606 0.04971 0.05240 Eigenvalues --- 0.05544 0.06472 0.07827 0.09259 0.09590 Eigenvalues --- 0.11245 0.11451 0.11475 0.11625 0.14532 Eigenvalues --- 0.18344 0.19504 0.20154 0.22180 0.25179 Eigenvalues --- 0.25559 0.27865 0.28356 0.28662 0.29564 Eigenvalues --- 0.32099 0.34698 0.35408 0.35829 0.38024 Eigenvalues --- 0.41319 0.41379 0.42420 0.52089 0.54846 Eigenvalues --- 0.60211 0.93321 0.942991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43917 0.40112 0.27886 0.19186 0.16390 R22 R17 D24 D35 D7 1 0.14813 0.13139 0.13069 -0.12313 -0.11845 RFO step: Lambda0=1.392350727D-05 Lambda=-4.11921007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01283153 RMS(Int)= 0.00023082 Iteration 2 RMS(Cart)= 0.00015604 RMS(Int)= 0.00010274 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07976 0.00001 0.00000 0.00006 0.00006 2.07982 R2 2.64133 0.00053 0.00000 -0.00352 -0.00352 2.63781 R3 2.63167 0.00015 0.00000 0.00427 0.00427 2.63594 R4 2.07986 0.00000 0.00000 0.00037 0.00037 2.08022 R5 2.63024 0.00039 0.00000 0.00493 0.00493 2.63517 R6 2.08305 -0.00016 0.00000 0.00040 0.00038 2.08342 R7 4.10308 -0.00017 0.00000 -0.01935 -0.01941 4.08367 R8 2.81631 0.00016 0.00000 0.00048 0.00045 2.81675 R9 4.85187 0.00011 0.00000 -0.00090 -0.00083 4.85104 R10 2.08278 -0.00009 0.00000 0.00114 0.00110 2.08387 R11 4.08597 0.00012 0.00000 -0.02137 -0.02146 4.06452 R12 2.81682 0.00015 0.00000 0.00182 0.00193 2.81875 R13 4.83287 0.00028 0.00000 -0.01614 -0.01602 4.81684 R14 2.06538 -0.00018 0.00000 -0.00021 -0.00017 2.06521 R15 2.66089 -0.00039 0.00000 0.00086 0.00075 2.66164 R16 2.81181 0.00022 0.00000 0.00512 0.00515 2.81696 R17 5.14259 -0.00005 0.00000 -0.02320 -0.02332 5.11927 R18 5.07726 0.00028 0.00000 -0.05926 -0.05922 5.01804 R19 4.25239 0.00017 0.00000 -0.00293 -0.00298 4.24941 R20 2.06547 0.00008 0.00000 0.00078 0.00078 2.06626 R21 2.81346 0.00001 0.00000 0.00242 0.00244 2.81590 R22 5.15915 -0.00002 0.00000 0.01617 0.01608 5.17523 R23 5.16828 0.00027 0.00000 0.06549 0.06553 5.23381 R24 2.30626 0.00006 0.00000 0.00077 0.00077 2.30704 R25 2.66562 -0.00129 0.00000 -0.00625 -0.00627 2.65935 R26 2.30647 -0.00077 0.00000 0.00026 0.00026 2.30673 R27 2.66866 -0.00275 0.00000 -0.01407 -0.01406 2.65461 R28 2.12782 0.00017 0.00000 -0.00148 -0.00148 2.12633 R29 2.12371 -0.00034 0.00000 0.00096 0.00096 2.12467 R30 2.86652 0.00352 0.00000 0.02507 0.02519 2.89170 R31 2.12824 0.00017 0.00000 -0.00020 -0.00020 2.12804 R32 2.12108 0.00010 0.00000 0.00250 0.00267 2.12375 A1 2.10074 -0.00014 0.00000 0.00122 0.00122 2.10196 A2 2.10823 -0.00005 0.00000 -0.00056 -0.00056 2.10767 A3 2.06181 0.00017 0.00000 -0.00076 -0.00076 2.06105 A4 2.10039 -0.00020 0.00000 -0.00051 -0.00050 2.09989 A5 2.06287 0.00029 0.00000 0.00292 0.00291 2.06578 A6 2.10748 -0.00010 0.00000 -0.00275 -0.00276 2.10472 A7 2.09271 0.00017 0.00000 -0.00280 -0.00280 2.08991 A8 1.69389 -0.00037 0.00000 -0.00633 -0.00641 1.68748 A9 2.09595 0.00014 0.00000 0.00594 0.00595 2.10190 A10 2.03026 -0.00025 0.00000 -0.00294 -0.00294 2.02732 A11 2.09442 0.00015 0.00000 -0.00037 -0.00043 2.09398 A12 1.69552 -0.00033 0.00000 -0.00876 -0.00890 1.68662 A13 2.08856 0.00025 0.00000 -0.00041 -0.00044 2.08811 A14 2.03077 -0.00029 0.00000 -0.00201 -0.00194 2.02883 A15 1.55201 -0.00028 0.00000 -0.00514 -0.00522 1.54679 A16 1.87097 0.00033 0.00000 0.00608 0.00606 1.87703 A17 1.75165 0.00000 0.00000 -0.01114 -0.01114 1.74051 A18 0.89332 -0.00003 0.00000 0.00893 0.00893 0.90226 A19 1.29547 -0.00034 0.00000 -0.00584 -0.00587 1.28960 A20 2.31012 0.00027 0.00000 0.00558 0.00550 2.31561 A21 1.57531 0.00016 0.00000 -0.01193 -0.01191 1.56340 A22 0.86119 -0.00007 0.00000 0.00185 0.00184 0.86303 A23 0.99042 -0.00012 0.00000 0.00859 0.00860 0.99902 A24 2.19674 0.00040 0.00000 0.01331 0.01327 2.21002 A25 2.10469 0.00010 0.00000 -0.00630 -0.00637 2.09832 A26 1.31428 -0.00021 0.00000 -0.00488 -0.00497 1.30931 A27 0.91792 -0.00011 0.00000 -0.00525 -0.00520 0.91272 A28 1.86878 -0.00049 0.00000 -0.00234 -0.00230 1.86648 A29 1.58362 0.00041 0.00000 0.00930 0.00930 1.59292 A30 1.72156 0.00040 0.00000 0.00692 0.00685 1.72841 A31 2.32654 0.00003 0.00000 -0.00747 -0.00746 2.31908 A32 2.56379 0.00005 0.00000 -0.00362 -0.00360 2.56019 A33 1.88186 0.00024 0.00000 -0.00164 -0.00158 1.88029 A34 1.54609 -0.00012 0.00000 0.00655 0.00649 1.55258 A35 1.74287 -0.00001 0.00000 -0.00025 -0.00021 1.74266 A36 0.87978 0.00010 0.00000 -0.00544 -0.00554 0.87424 A37 2.32284 0.00019 0.00000 0.00020 0.00022 2.32306 A38 1.29136 -0.00014 0.00000 0.00136 0.00136 1.29272 A39 1.56230 0.00018 0.00000 0.00446 0.00450 1.56680 A40 0.86114 -0.00009 0.00000 -0.00046 -0.00045 0.86069 A41 0.97618 -0.00001 0.00000 -0.00370 -0.00373 0.97245 A42 2.19948 0.00021 0.00000 -0.00012 -0.00016 2.19933 A43 1.86957 -0.00051 0.00000 -0.00435 -0.00436 1.86521 A44 1.59782 0.00035 0.00000 -0.00468 -0.00464 1.59317 A45 1.74553 0.00031 0.00000 -0.00662 -0.00658 1.73895 A46 2.10286 0.00027 0.00000 0.00209 0.00210 2.10496 A47 1.30812 -0.00018 0.00000 0.01252 0.01251 1.32062 A48 0.91177 -0.00016 0.00000 0.01548 0.01550 0.92726 A49 2.31560 0.00003 0.00000 -0.00357 -0.00365 2.31195 A50 2.53638 0.00018 0.00000 0.00216 0.00194 2.53832 A51 2.35304 0.00003 0.00000 -0.00083 -0.00081 2.35223 A52 1.90207 0.00017 0.00000 0.00058 0.00055 1.90262 A53 2.02805 -0.00020 0.00000 0.00026 0.00027 2.02833 A54 2.35215 0.00024 0.00000 -0.00053 -0.00054 2.35161 A55 1.90002 0.00067 0.00000 0.00514 0.00516 1.90517 A56 2.03099 -0.00091 0.00000 -0.00458 -0.00459 2.02640 A57 1.88433 0.00016 0.00000 0.00097 0.00095 1.88529 A58 1.87718 0.00019 0.00000 0.01605 0.01627 1.89344 A59 1.91668 0.00009 0.00000 -0.00460 -0.00469 1.91199 A60 1.98416 -0.00039 0.00000 -0.00586 -0.00591 1.97825 A61 2.75761 0.00020 0.00000 0.00351 0.00277 2.76038 A62 1.56319 -0.00041 0.00000 0.00479 0.00473 1.56792 A63 1.85316 -0.00012 0.00000 -0.00950 -0.00939 1.84378 A64 1.90875 0.00017 0.00000 0.00662 0.00630 1.91506 A65 1.91887 0.00008 0.00000 -0.00253 -0.00251 1.91637 A66 1.98216 -0.00031 0.00000 -0.00242 -0.00259 1.97956 A67 1.87507 0.00000 0.00000 -0.00265 -0.00239 1.87268 A68 1.91708 0.00027 0.00000 0.00860 0.00865 1.92573 A69 1.53847 -0.00035 0.00000 -0.00948 -0.00947 1.52899 A70 2.76263 0.00006 0.00000 -0.00705 -0.00750 2.75513 A71 1.90576 0.00025 0.00000 0.00082 0.00033 1.90609 A72 1.92299 -0.00015 0.00000 -0.00762 -0.00749 1.91549 A73 1.85588 -0.00004 0.00000 0.00378 0.00403 1.85991 D1 0.00375 0.00003 0.00000 0.00396 0.00399 0.00774 D2 -2.97023 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-2.53163 D21 -1.57887 -0.00025 0.00000 -0.03696 -0.03680 -1.61568 D22 2.69496 -0.00026 0.00000 -0.03211 -0.03210 2.66286 D23 0.53702 -0.00015 0.00000 -0.02101 -0.02106 0.51596 D24 1.18508 -0.00003 0.00000 -0.03710 -0.03690 1.14818 D25 -0.82428 -0.00004 0.00000 -0.03225 -0.03220 -0.85647 D26 -2.98221 0.00007 0.00000 -0.02115 -0.02116 -3.00337 D27 0.99681 -0.00017 0.00000 0.01073 0.01072 1.00753 D28 -3.05955 0.00006 0.00000 0.01278 0.01273 -3.04682 D29 -0.95266 0.00032 0.00000 0.01611 0.01608 -0.93658 D30 2.53868 0.00008 0.00000 0.00133 0.00126 2.53993 D31 -0.58881 0.00023 0.00000 -0.02014 -0.02005 -0.60886 D32 1.52058 0.00036 0.00000 -0.02247 -0.02291 1.49766 D33 -2.75099 0.00046 0.00000 -0.01499 -0.01496 -2.76594 D34 2.94419 -0.00012 0.00000 -0.01255 -0.01245 2.93174 D35 -1.22962 0.00001 0.00000 -0.01488 -0.01531 -1.24493 D36 0.78201 0.00010 0.00000 -0.00740 -0.00735 0.77466 D37 0.00704 0.00005 0.00000 -0.00831 -0.00836 -0.00132 D38 0.01880 0.00008 0.00000 -0.01329 -0.01332 0.00549 D39 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2.64920 -0.00002 0.00000 -0.00461 -0.00462 2.64458 D58 0.00201 -0.00001 0.00000 -0.00014 -0.00012 0.00189 D59 -2.36947 -0.00002 0.00000 0.00757 0.00757 -2.36190 D60 -2.75828 -0.00006 0.00000 0.01014 0.01019 -2.74808 D61 0.51658 0.00017 0.00000 -0.00207 -0.00210 0.51449 D62 0.52835 0.00020 0.00000 -0.00705 -0.00705 0.52130 D63 -1.25729 0.00003 0.00000 -0.00937 -0.00935 -1.26665 D64 2.37870 0.00005 0.00000 -0.00490 -0.00485 2.37385 D65 0.00722 0.00003 0.00000 0.00281 0.00284 0.01006 D66 -0.38159 -0.00001 0.00000 0.00539 0.00546 -0.37612 D67 0.91333 0.00011 0.00000 0.00264 0.00261 0.91594 D68 0.92509 0.00014 0.00000 -0.00233 -0.00234 0.92275 D69 -0.86055 -0.00004 0.00000 -0.00466 -0.00464 -0.86519 D70 2.77544 -0.00002 0.00000 -0.00018 -0.00014 2.77530 D71 0.40396 -0.00003 0.00000 0.00752 0.00755 0.41151 D72 0.01516 -0.00007 0.00000 0.01010 0.01017 0.02533 D73 1.19854 -0.00011 0.00000 -0.00336 -0.00338 1.19516 D74 -1.95008 -0.00015 0.00000 -0.00142 -0.00146 -1.95154 D75 0.79402 -0.00011 0.00000 -0.00209 -0.00210 0.79192 D76 -2.35460 -0.00016 0.00000 -0.00015 -0.00018 -2.35477 D77 -0.45827 0.00020 0.00000 0.01099 0.01093 -0.44735 D78 2.67630 0.00016 0.00000 0.01294 0.01284 2.68914 D79 -3.13419 0.00009 0.00000 -0.00196 -0.00194 -3.13613 D80 0.00038 0.00005 0.00000 -0.00002 -0.00002 0.00036 D81 1.26524 0.00000 0.00000 -0.00876 -0.00877 1.25647 D82 -1.88338 -0.00005 0.00000 -0.00682 -0.00685 -1.89023 D83 0.71690 0.00014 0.00000 -0.00753 -0.00749 0.70941 D84 -2.43171 0.00010 0.00000 -0.00559 -0.00557 -2.43729 D85 0.00941 0.00023 0.00000 -0.08497 -0.08501 -0.07559 D86 2.62787 -0.00011 0.00000 -0.01293 -0.01295 2.61492 D87 1.43448 -0.00003 0.00000 -0.08892 -0.08893 1.34555 D88 -2.23025 -0.00037 0.00000 -0.01687 -0.01687 -2.24712 D89 -2.63145 0.00030 0.00000 -0.07702 -0.07707 -2.70851 D90 -0.01298 -0.00004 0.00000 -0.00498 -0.00501 -0.01800 D91 -0.63211 0.00002 0.00000 -0.07404 -0.07408 -0.70619 D92 1.98635 -0.00032 0.00000 -0.00200 -0.00202 1.98433 D93 -1.19443 0.00005 0.00000 0.00152 0.00157 -1.19285 D94 1.95531 0.00006 0.00000 -0.00303 -0.00298 1.95233 D95 -0.79006 0.00007 0.00000 0.00560 0.00559 -0.78447 D96 2.35968 0.00009 0.00000 0.00105 0.00104 2.36072 D97 3.12969 -0.00006 0.00000 0.00477 0.00474 3.13443 D98 -0.00376 -0.00004 0.00000 0.00022 0.00019 -0.00357 D99 0.44965 -0.00004 0.00000 0.00955 0.00958 0.45923 D100 -2.68380 -0.00002 0.00000 0.00501 0.00503 -2.67877 D101 -1.25444 -0.00006 0.00000 -0.00925 -0.00916 -1.26360 D102 1.89530 -0.00005 0.00000 -0.01379 -0.01371 1.88159 D103 -0.71179 -0.00012 0.00000 -0.02044 -0.02056 -0.73235 D104 2.43795 -0.00010 0.00000 -0.02498 -0.02511 2.41284 D105 -2.65470 0.00007 0.00000 -0.01413 -0.01418 -2.66887 D106 -0.14343 -0.00010 0.00000 -0.07443 -0.07427 -0.21770 D107 -0.01295 -0.00004 0.00000 -0.00487 -0.00486 -0.01782 D108 2.49832 -0.00021 0.00000 -0.06517 -0.06496 2.43336 D109 2.20376 0.00010 0.00000 -0.00563 -0.00567 2.19808 D110 -1.56816 -0.00007 0.00000 -0.06593 -0.06577 -1.63393 D111 -2.02317 0.00032 0.00000 0.00786 0.00778 -2.01539 D112 0.48810 0.00015 0.00000 -0.05244 -0.05232 0.43578 D113 -0.00274 -0.00008 0.00000 0.00016 0.00014 -0.00260 D114 3.13330 -0.00011 0.00000 0.00169 0.00165 3.13495 D115 0.00399 0.00007 0.00000 -0.00023 -0.00019 0.00379 D116 -3.13115 0.00008 0.00000 -0.00384 -0.00380 -3.13496 D117 0.03387 -0.00010 0.00000 0.02731 0.02724 0.06112 D118 0.85043 -0.00012 0.00000 0.00779 0.00771 0.85814 D119 -2.05817 -0.00008 0.00000 0.03167 0.03174 -2.02643 D120 2.19284 -0.00010 0.00000 0.03098 0.03095 2.22379 D121 -0.80986 0.00004 0.00000 0.02206 0.02210 -0.78777 D122 0.00670 0.00002 0.00000 0.00255 0.00256 0.00926 D123 -2.90190 0.00006 0.00000 0.02643 0.02659 -2.87531 D124 1.34910 0.00004 0.00000 0.02573 0.02580 1.37491 D125 2.13203 0.00000 0.00000 0.04863 0.04864 2.18067 D126 2.94859 -0.00001 0.00000 0.02912 0.02911 2.97769 D127 0.03998 0.00003 0.00000 0.05300 0.05313 0.09312 D128 -1.99220 0.00001 0.00000 0.05230 0.05235 -1.93985 D129 -2.12287 0.00000 0.00000 0.03955 0.03950 -2.08337 D130 -1.30631 -0.00002 0.00000 0.02003 0.01997 -1.28634 D131 2.06827 0.00002 0.00000 0.04391 0.04399 2.11227 D132 0.03609 0.00000 0.00000 0.04322 0.04321 0.07930 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.058954 0.001800 NO RMS Displacement 0.012848 0.001200 NO Predicted change in Energy=-3.435062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022518 0.750957 -0.376885 2 1 0 1.450685 1.307356 -1.224469 3 6 0 1.091787 -0.642667 -0.338620 4 1 0 1.582260 -1.197184 -1.153312 5 6 0 0.354354 -1.316058 0.634666 6 1 0 0.246340 -2.411809 0.578367 7 6 0 0.226968 1.395263 0.570566 8 1 0 0.009928 2.471516 0.467598 9 6 0 -1.600082 -0.764018 -0.103771 10 1 0 -2.041495 -1.418108 0.652316 11 6 0 -1.659951 0.642814 -0.136195 12 1 0 -2.165238 1.281755 0.593187 13 6 0 -1.475601 -1.226143 -1.515521 14 6 0 -1.574999 1.046328 -1.568113 15 8 0 -1.585709 2.112513 -2.162392 16 8 0 -1.392053 -2.315985 -2.059297 17 8 0 -1.462119 -0.104652 -2.365512 18 6 0 0.135591 -0.702244 1.975244 19 1 0 0.950330 -1.055109 2.666460 20 1 0 -0.823847 -1.090231 2.414632 21 6 0 0.110543 0.827475 1.944970 22 1 0 0.976558 1.224209 2.545595 23 1 0 -0.824010 1.201939 2.444375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100593 0.000000 3 C 1.395868 2.171663 0.000000 4 H 2.170577 2.509003 1.100807 0.000000 5 C 2.396295 3.397150 1.394472 2.172269 0.000000 6 H 3.393825 4.304980 2.164604 2.501741 1.102500 7 C 1.394881 2.174249 2.393259 3.395490 2.715069 8 H 2.167675 2.508812 3.393897 4.308009 3.806870 9 C 3.041015 3.854054 2.704818 3.378827 2.160985 10 H 3.892592 4.811008 3.376496 4.054714 2.398087 11 C 2.695416 3.361846 3.043928 3.864202 2.913560 12 H 3.374104 4.047150 3.896136 4.820700 3.619212 13 C 3.383196 3.881556 2.883925 3.079375 2.824912 14 C 2.872867 3.056304 3.387640 3.895343 3.762381 15 O 3.441616 3.278363 4.252780 4.691308 4.831405 16 O 4.250506 4.680459 3.454010 3.304401 3.362623 17 O 3.295471 3.432226 3.304571 3.454172 3.710546 18 C 2.903609 4.000766 2.504362 3.482195 1.490562 19 H 3.539637 4.579401 3.036548 3.874297 2.133417 20 H 3.819896 4.915788 3.383839 4.304767 2.146493 21 C 2.495709 3.474422 2.887723 3.983033 2.524099 22 H 2.960907 3.800670 3.437616 4.462280 3.239096 23 H 3.401846 4.318074 3.849404 4.948665 3.317212 6 7 8 9 10 6 H 0.000000 7 C 3.807129 0.000000 8 H 4.890299 1.102737 0.000000 9 C 2.567061 2.907806 3.658863 0.000000 10 H 2.495416 3.614922 4.401322 1.092862 0.000000 11 C 3.670867 2.150849 2.548963 1.408479 2.239358 12 H 4.411161 2.395004 2.482469 2.233907 2.703344 13 C 2.958928 3.757960 4.451094 1.490668 2.248690 14 C 4.459077 2.818295 2.947419 2.328578 3.349831 15 O 5.598004 3.356978 3.097061 3.537309 4.538238 16 O 3.106572 4.828123 5.592041 2.505186 2.929301 17 O 4.111962 3.704499 4.102448 2.359930 3.341875 18 C 2.210462 2.526066 3.515898 2.709000 2.646186 19 H 2.587734 3.304594 4.261036 3.776707 3.624853 20 H 2.502746 3.268405 4.143931 2.655430 2.167009 21 C 3.518381 1.491619 2.212606 3.107480 3.368214 22 H 4.198075 2.119407 2.609257 4.196577 4.435650 23 H 4.205569 2.157102 2.492975 3.310638 3.399763 11 12 13 14 15 11 C 0.000000 12 H 1.093416 0.000000 13 C 2.330134 3.348402 0.000000 14 C 1.490111 2.252781 2.275251 0.000000 15 O 2.504197 2.935852 3.402527 1.220669 0.000000 16 O 3.539009 4.536212 1.220831 3.402922 4.433929 17 O 2.359598 3.342215 1.407270 1.404757 2.229878 18 C 3.080799 3.337686 3.880187 4.305694 5.292047 19 H 4.189436 4.412047 4.837702 5.359564 6.307386 20 H 3.195189 3.277699 3.986146 4.581634 5.638009 21 C 2.738612 2.685679 4.325298 3.902654 4.625907 22 H 3.805417 3.699472 5.339473 4.844036 5.433179 23 H 2.769613 2.287392 4.690515 4.085126 4.757271 16 17 18 19 20 16 O 0.000000 17 O 2.233533 0.000000 18 C 4.606016 4.663900 0.000000 19 H 5.423039 5.660744 1.125208 0.000000 20 H 4.673476 4.922249 1.124329 1.792305 0.000000 21 C 5.307852 4.682135 1.530224 2.184012 2.184322 22 H 6.272825 5.641985 2.178015 2.282670 2.935173 23 H 5.742954 5.024876 2.183308 2.879561 2.292363 21 22 23 21 C 0.000000 22 H 1.126112 0.000000 23 H 1.123841 1.803548 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 0.826442 -0.704715 1.431663 2 1 0 0.317087 -1.263586 2.231367 3 6 0 0.835384 0.691101 1.439731 4 1 0 0.338684 1.245248 2.250895 5 6 0 1.299598 1.357099 0.305930 6 1 0 1.152347 2.445708 0.212376 7 6 0 1.294815 -1.357928 0.291649 8 1 0 1.144435 -2.444465 0.178282 9 6 0 -0.270634 0.706464 -1.028574 10 1 0 0.148308 1.360109 -1.797719 11 6 0 -0.269363 -0.702012 -1.030951 12 1 0 0.149156 -1.343199 -1.811514 13 6 0 -1.462538 1.138443 -0.244450 14 6 0 -1.461982 -1.136800 -0.250534 15 8 0 -1.941789 -2.216825 0.055021 16 8 0 -1.942367 2.217089 0.066542 17 8 0 -2.151645 -0.002118 0.207945 18 6 0 2.389917 0.767944 -0.522246 19 1 0 3.374233 1.171209 -0.155377 20 1 0 2.291998 1.126514 -1.583357 21 6 0 2.415083 -0.761779 -0.492272 22 1 0 3.376398 -1.107345 -0.018366 23 1 0 2.413436 -1.162263 -1.542333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590055 0.8619295 0.6533238 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.9500499617 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=895364. SCF Done: E(RAM1) = -0.512802582660E-01 A.U. after 18 cycles Convg = 0.7234D-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 0.000162535 -0.000374973 0.000479446 2 1 0.000055721 0.000025005 0.000094002 3 6 0.000184435 -0.000100282 0.000402241 4 1 0.000018943 -0.000031824 0.000083907 5 6 -0.000325046 0.000946206 0.000046624 6 1 -0.000135839 -0.000009217 0.000013501 7 6 -0.001152507 -0.000435489 0.000547458 8 1 0.000194966 -0.000175608 0.000002429 9 6 0.001579554 -0.003051999 -0.001368478 10 1 -0.000706318 0.000466761 -0.000121182 11 6 0.000670419 0.001756792 0.001078498 12 1 0.000006876 -0.000129939 -0.000195932 13 6 -0.000229200 -0.001831811 0.001481253 14 6 -0.000288397 0.002971746 0.001529736 15 8 -0.000301581 0.000939351 0.000079316 16 8 -0.000230174 0.000264503 0.000257173 17 8 0.000387481 -0.001665099 -0.002636833 18 6 -0.001841048 0.003995072 0.000279273 19 1 0.001087219 0.001187133 -0.001254261 20 1 0.000428214 0.000759884 0.000178520 21 6 -0.000266289 -0.004516101 -0.000037454 22 1 -0.000254396 -0.000519016 0.000020678 23 1 0.000954432 -0.000471096 -0.000959917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516101 RMS 0.001190802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004861287 RMS 0.000502799 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 22 23 24 40 41 42 Eigenvalues --- -0.06301 -0.00381 0.00044 0.00266 0.00467 Eigenvalues --- 0.00638 0.00748 0.00800 0.00929 0.00970 Eigenvalues --- 0.01089 0.01308 0.01467 0.01537 0.01817 Eigenvalues --- 0.01854 0.01984 0.02031 0.02058 0.02266 Eigenvalues --- 0.02464 0.02548 0.02832 0.03123 0.03205 Eigenvalues --- 0.04013 0.04340 0.04673 0.05004 0.05251 Eigenvalues --- 0.05538 0.06465 0.07827 0.09264 0.09595 Eigenvalues --- 0.11248 0.11449 0.11469 0.11623 0.14562 Eigenvalues --- 0.18654 0.19760 0.20153 0.22287 0.25185 Eigenvalues --- 0.25606 0.27972 0.28397 0.28661 0.29587 Eigenvalues --- 0.32132 0.34724 0.35413 0.35829 0.38138 Eigenvalues --- 0.41320 0.41392 0.42486 0.52096 0.54843 Eigenvalues --- 0.60221 0.93357 0.943051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44791 0.39935 0.28880 0.18962 0.16721 D24 R22 R17 D7 D121 1 0.14437 0.13609 0.13421 -0.12321 -0.11819 RFO step: Lambda0=3.876894642D-05 Lambda=-3.82235920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01398478 RMS(Int)= 0.00036268 Iteration 2 RMS(Cart)= 0.00017860 RMS(Int)= 0.00014811 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 -0.00004 0.00000 -0.00027 -0.00027 2.07955 R2 2.63781 -0.00052 0.00000 0.00123 0.00122 2.63903 R3 2.63594 -0.00020 0.00000 0.00018 0.00028 2.63622 R4 2.08022 -0.00004 0.00000 -0.00021 -0.00021 2.08001 R5 2.63517 -0.00069 0.00000 -0.00274 -0.00285 2.63232 R6 2.08342 0.00025 0.00000 -0.00064 -0.00057 2.08285 R7 4.08367 -0.00007 0.00000 0.03227 0.03207 4.11574 R8 2.81675 -0.00011 0.00000 -0.00178 -0.00163 2.81512 R9 4.85104 -0.00036 0.00000 0.01052 0.01044 4.86148 R10 2.08387 0.00006 0.00000 -0.00149 -0.00151 2.08236 R11 4.06452 -0.00018 0.00000 -0.00210 -0.00219 4.06233 R12 2.81875 -0.00050 0.00000 -0.00115 -0.00098 2.81777 R13 4.81684 -0.00033 0.00000 -0.01353 -0.01324 4.80361 R14 2.06521 0.00019 0.00000 -0.00040 -0.00033 2.06488 R15 2.66164 0.00120 0.00000 0.00242 0.00226 2.66390 R16 2.81696 -0.00033 0.00000 -0.00827 -0.00819 2.80876 R17 5.11927 -0.00011 0.00000 0.00491 0.00479 5.12405 R18 5.01804 -0.00025 0.00000 -0.01429 -0.01431 5.00373 R19 4.24941 -0.00033 0.00000 0.00865 0.00857 4.25798 R20 2.06626 -0.00021 0.00000 0.00035 0.00035 2.06660 R21 2.81590 0.00009 0.00000 -0.00090 -0.00088 2.81502 R22 5.17523 -0.00020 0.00000 0.03584 0.03572 5.21094 R23 5.23381 -0.00060 0.00000 0.08550 0.08554 5.31935 R24 2.30704 -0.00037 0.00000 -0.00064 -0.00064 2.30639 R25 2.65935 0.00192 0.00000 0.00997 0.00992 2.66928 R26 2.30673 0.00078 0.00000 0.00021 0.00021 2.30694 R27 2.65461 0.00354 0.00000 0.01226 0.01222 2.66683 R28 2.12633 -0.00036 0.00000 0.00068 0.00068 2.12701 R29 2.12467 -0.00018 0.00000 0.00103 0.00108 2.12576 R30 2.89170 -0.00486 0.00000 -0.02285 -0.02265 2.86905 R31 2.12804 -0.00037 0.00000 0.00130 0.00130 2.12935 R32 2.12375 -0.00081 0.00000 -0.00573 -0.00566 2.11809 A1 2.10196 0.00012 0.00000 0.00102 0.00097 2.10293 A2 2.10767 0.00002 0.00000 0.00114 0.00107 2.10875 A3 2.06105 -0.00011 0.00000 -0.00240 -0.00229 2.05876 A4 2.09989 0.00029 0.00000 0.00103 0.00107 2.10096 A5 2.06578 -0.00039 0.00000 -0.00242 -0.00250 2.06327 A6 2.10472 0.00013 0.00000 0.00104 0.00108 2.10581 A7 2.08991 -0.00024 0.00000 0.00171 0.00162 2.09154 A8 1.68748 0.00048 0.00000 0.01329 0.01323 1.70071 A9 2.10190 -0.00035 0.00000 -0.00373 -0.00373 2.09817 A10 2.02732 0.00050 0.00000 0.00427 0.00434 2.03166 A11 2.09398 -0.00019 0.00000 0.00325 0.00311 2.09710 A12 1.68662 0.00032 0.00000 0.00636 0.00620 1.69281 A13 2.08811 -0.00040 0.00000 -0.01011 -0.01029 2.07783 A14 2.02883 0.00045 0.00000 -0.00022 -0.00007 2.02876 A15 1.54679 0.00027 0.00000 -0.00013 -0.00021 1.54657 A16 1.87703 -0.00048 0.00000 -0.00776 -0.00783 1.86920 A17 1.74051 0.00019 0.00000 -0.01253 -0.01245 1.72806 A18 0.90226 0.00002 0.00000 0.00212 0.00212 0.90437 A19 1.28960 0.00030 0.00000 0.01079 0.01089 1.30049 A20 2.31561 -0.00037 0.00000 -0.00839 -0.00858 2.30703 A21 1.56340 -0.00003 0.00000 -0.01794 -0.01796 1.54544 A22 0.86303 0.00020 0.00000 -0.00064 -0.00055 0.86248 A23 0.99902 0.00029 0.00000 0.00363 0.00372 1.00274 A24 2.21002 -0.00045 0.00000 -0.00840 -0.00846 2.20156 A25 2.09832 -0.00015 0.00000 0.01394 0.01386 2.11218 A26 1.30931 0.00032 0.00000 -0.01496 -0.01493 1.29438 A27 0.91272 0.00038 0.00000 -0.01762 -0.01756 0.89516 A28 1.86648 0.00059 0.00000 0.00456 0.00452 1.87100 A29 1.59292 -0.00071 0.00000 0.00237 0.00231 1.59523 A30 1.72841 -0.00087 0.00000 0.00577 0.00573 1.73414 A31 2.31908 0.00017 0.00000 -0.01214 -0.01214 2.30694 A32 2.56019 0.00027 0.00000 -0.01493 -0.01491 2.54528 A33 1.88029 -0.00035 0.00000 0.00187 0.00183 1.88212 A34 1.55258 0.00008 0.00000 -0.01105 -0.01104 1.54154 A35 1.74266 0.00021 0.00000 0.00645 0.00652 1.74918 A36 0.87424 -0.00021 0.00000 -0.01417 -0.01421 0.86003 A37 2.32306 -0.00030 0.00000 0.00343 0.00317 2.32623 A38 1.29272 0.00013 0.00000 -0.01751 -0.01742 1.27530 A39 1.56680 -0.00005 0.00000 0.01272 0.01280 1.57960 A40 0.86069 0.00009 0.00000 -0.00338 -0.00336 0.85732 A41 0.97245 0.00003 0.00000 -0.01245 -0.01242 0.96003 A42 2.19933 -0.00016 0.00000 -0.00207 -0.00216 2.19717 A43 1.86521 0.00051 0.00000 0.00185 0.00187 1.86707 A44 1.59317 -0.00047 0.00000 -0.00741 -0.00730 1.58587 A45 1.73895 -0.00051 0.00000 -0.01137 -0.01124 1.72771 A46 2.10496 -0.00034 0.00000 0.00239 0.00241 2.10738 A47 1.32062 0.00022 0.00000 0.00282 0.00279 1.32342 A48 0.92726 0.00034 0.00000 0.00949 0.00945 0.93671 A49 2.31195 0.00012 0.00000 -0.00085 -0.00093 2.31103 A50 2.53832 -0.00003 0.00000 0.00145 0.00119 2.53951 A51 2.35223 -0.00007 0.00000 0.00295 0.00297 2.35519 A52 1.90262 -0.00015 0.00000 -0.00180 -0.00183 1.90079 A53 2.02833 0.00022 0.00000 -0.00116 -0.00114 2.02719 A54 2.35161 -0.00026 0.00000 -0.00176 -0.00177 2.34984 A55 1.90517 -0.00074 0.00000 -0.00405 -0.00408 1.90109 A56 2.02640 0.00101 0.00000 0.00578 0.00577 2.03216 A57 1.88529 -0.00021 0.00000 -0.00062 -0.00072 1.88456 A58 1.89344 -0.00018 0.00000 -0.00607 -0.00602 1.88743 A59 1.91199 0.00011 0.00000 0.00586 0.00590 1.91789 A60 1.97825 0.00068 0.00000 0.00360 0.00356 1.98181 A61 2.76038 -0.00013 0.00000 -0.00271 -0.00291 2.75747 A62 1.56792 0.00070 0.00000 0.00898 0.00904 1.57697 A63 1.84378 0.00028 0.00000 -0.00064 -0.00073 1.84304 A64 1.91506 -0.00059 0.00000 -0.00179 -0.00178 1.91328 A65 1.91637 -0.00033 0.00000 -0.00131 -0.00130 1.91506 A66 1.97956 0.00047 0.00000 0.00058 0.00035 1.97992 A67 1.87268 0.00005 0.00000 -0.00953 -0.00908 1.86360 A68 1.92573 -0.00017 0.00000 0.00245 0.00247 1.92820 A69 1.52899 0.00048 0.00000 -0.00372 -0.00390 1.52510 A70 2.75513 0.00004 0.00000 -0.01324 -0.01381 2.74132 A71 1.90609 -0.00046 0.00000 -0.00606 -0.00697 1.89912 A72 1.91549 0.00000 0.00000 0.00735 0.00745 1.92295 A73 1.85991 0.00008 0.00000 0.00496 0.00546 1.86537 D1 0.00774 -0.00001 0.00000 0.00101 0.00097 0.00871 D2 -2.96368 -0.00021 0.00000 0.00321 0.00317 -2.96051 D3 2.98135 0.00020 0.00000 -0.00051 -0.00052 2.98083 D4 0.00993 0.00000 0.00000 0.00170 0.00168 0.01161 D5 0.01413 -0.00011 0.00000 -0.00460 -0.00464 0.00950 D6 1.81454 -0.00009 0.00000 -0.00718 -0.00707 1.80747 D7 -2.71347 0.00015 0.00000 0.01477 0.01462 -2.69884 D8 -2.95890 -0.00034 0.00000 -0.00307 -0.00313 -2.96204 D9 -1.15850 -0.00032 0.00000 -0.00564 -0.00556 -1.16406 D10 0.59668 -0.00008 0.00000 0.01631 0.01613 0.61281 D11 2.95200 0.00029 0.00000 -0.01336 -0.01336 2.93864 D12 1.14048 0.00035 0.00000 -0.00952 -0.00956 1.13092 D13 -0.58077 0.00012 0.00000 -0.00585 -0.00582 -0.58658 D14 -0.01893 0.00007 0.00000 -0.01114 -0.01115 -0.03008 D15 -1.83045 0.00014 0.00000 -0.00730 -0.00736 -1.83781 D16 2.73149 -0.00009 0.00000 -0.00363 -0.00361 2.72788 D17 3.04505 0.00012 0.00000 0.03291 0.03295 3.07800 D18 -1.00080 -0.00036 0.00000 0.02216 0.02217 -0.97864 D19 0.94282 0.00021 0.00000 0.01966 0.01978 0.96260 D20 -2.53163 0.00040 0.00000 0.00757 0.00765 -2.52398 D21 -1.61568 0.00057 0.00000 -0.00333 -0.00340 -1.61908 D22 2.66286 0.00028 0.00000 -0.00238 -0.00237 2.66049 D23 0.51596 0.00014 0.00000 -0.00759 -0.00764 0.50832 D24 1.14818 0.00026 0.00000 0.00345 0.00338 1.15156 D25 -0.85647 -0.00003 0.00000 0.00440 0.00442 -0.85205 D26 -3.00337 -0.00017 0.00000 -0.00081 -0.00086 -3.00423 D27 1.00753 0.00013 0.00000 0.02062 0.02074 1.02827 D28 -3.04682 -0.00010 0.00000 0.01451 0.01456 -3.03226 D29 -0.93658 -0.00041 0.00000 0.01536 0.01541 -0.92118 D30 2.53993 -0.00033 0.00000 -0.00131 -0.00131 2.53863 D31 -0.60886 -0.00015 0.00000 -0.03152 -0.03138 -0.64024 D32 1.49766 -0.00040 0.00000 -0.04531 -0.04604 1.45162 D33 -2.76594 -0.00036 0.00000 -0.04347 -0.04337 -2.80931 D34 2.93174 0.00024 0.00000 -0.01377 -0.01372 2.91802 D35 -1.24493 -0.00001 0.00000 -0.02756 -0.02838 -1.27330 D36 0.77466 0.00003 0.00000 -0.02572 -0.02571 0.74895 D37 -0.00132 -0.00003 0.00000 -0.02396 -0.02393 -0.02525 D38 0.00549 -0.00002 0.00000 -0.03806 -0.03809 -0.03260 D39 -1.78246 0.00023 0.00000 -0.00981 -0.00975 -1.79221 D40 1.85804 0.00027 0.00000 -0.01513 -0.01501 1.84303 D41 -0.50575 0.00018 0.00000 -0.01145 -0.01132 -0.51707 D42 -0.89194 0.00032 0.00000 -0.00588 -0.00574 -0.89767 D43 -0.01295 0.00007 0.00000 -0.03514 -0.03510 -0.04805 D44 -0.00614 0.00008 0.00000 -0.04924 -0.04927 -0.05540 D45 -1.79408 0.00033 0.00000 -0.02099 -0.02093 -1.81501 D46 1.84642 0.00037 0.00000 -0.02631 -0.02619 1.82023 D47 -0.51738 0.00028 0.00000 -0.02263 -0.02249 -0.53987 D48 -0.90356 0.00042 0.00000 -0.01706 -0.01691 -0.92047 D49 1.77456 -0.00027 0.00000 -0.03454 -0.03454 1.74002 D50 1.78137 -0.00026 0.00000 -0.04864 -0.04871 1.73266 D51 -0.00657 -0.00001 0.00000 -0.02040 -0.02037 -0.02694 D52 -2.64926 0.00003 0.00000 -0.02571 -0.02563 -2.67489 D53 1.27013 -0.00006 0.00000 -0.02203 -0.02194 1.24820 D54 0.88395 0.00008 0.00000 -0.01646 -0.01636 0.86759 D55 -1.85747 -0.00029 0.00000 -0.00857 -0.00859 -1.86606 D56 -1.85066 -0.00028 0.00000 -0.02267 -0.02276 -1.87342 D57 2.64458 -0.00003 0.00000 0.00557 0.00558 2.65016 D58 0.00189 0.00001 0.00000 0.00026 0.00032 0.00222 D59 -2.36190 -0.00008 0.00000 0.00394 0.00402 -2.35789 D60 -2.74808 0.00006 0.00000 0.00951 0.00960 -2.73849 D61 0.51449 -0.00023 0.00000 -0.01927 -0.01934 0.49515 D62 0.52130 -0.00022 0.00000 -0.03337 -0.03350 0.48779 D63 -1.26665 0.00003 0.00000 -0.00513 -0.00517 -1.27181 D64 2.37385 0.00008 0.00000 -0.01044 -0.01042 2.36343 D65 0.01006 -0.00002 0.00000 -0.00676 -0.00673 0.00333 D66 -0.37612 0.00012 0.00000 -0.00119 -0.00115 -0.37727 D67 0.91594 -0.00023 0.00000 -0.01981 -0.01990 0.89604 D68 0.92275 -0.00022 0.00000 -0.03391 -0.03406 0.88869 D69 -0.86519 0.00003 0.00000 -0.00567 -0.00572 -0.87092 D70 2.77530 0.00007 0.00000 -0.01098 -0.01098 2.76432 D71 0.41151 -0.00002 0.00000 -0.00730 -0.00729 0.40422 D72 0.02533 0.00012 0.00000 -0.00173 -0.00171 0.02362 D73 1.19516 0.00017 0.00000 0.02358 0.02353 1.21869 D74 -1.95154 0.00019 0.00000 0.02281 0.02281 -1.92873 D75 0.79192 0.00014 0.00000 0.02692 0.02691 0.81883 D76 -2.35477 0.00016 0.00000 0.02615 0.02619 -2.32858 D77 -0.44735 -0.00023 0.00000 0.02823 0.02845 -0.41890 D78 2.68914 -0.00021 0.00000 0.02746 0.02773 2.71687 D79 -3.13613 -0.00010 0.00000 0.01155 0.01144 -3.12469 D80 0.00036 -0.00008 0.00000 0.01079 0.01072 0.01108 D81 1.25647 0.00023 0.00000 0.01070 0.01078 1.26725 D82 -1.89023 0.00025 0.00000 0.00994 0.01006 -1.88016 D83 0.70941 0.00023 0.00000 0.01623 0.01619 0.72560 D84 -2.43729 0.00026 0.00000 0.01546 0.01547 -2.42181 D85 -0.07559 0.00026 0.00000 -0.03499 -0.03497 -0.11057 D86 2.61492 0.00019 0.00000 -0.00797 -0.00796 2.60696 D87 1.34555 0.00037 0.00000 -0.00827 -0.00811 1.33745 D88 -2.24712 0.00030 0.00000 0.01875 0.01890 -2.22821 D89 -2.70851 0.00007 0.00000 -0.01518 -0.01506 -2.72357 D90 -0.01800 0.00000 0.00000 0.01184 0.01195 -0.00604 D91 -0.70619 0.00026 0.00000 -0.01167 -0.01170 -0.71789 D92 1.98433 0.00018 0.00000 0.01535 0.01531 1.99964 D93 -1.19285 -0.00013 0.00000 -0.01797 -0.01799 -1.21084 D94 1.95233 -0.00009 0.00000 -0.00606 -0.00606 1.94627 D95 -0.78447 -0.00018 0.00000 -0.01341 -0.01352 -0.79799 D96 2.36072 -0.00014 0.00000 -0.00150 -0.00159 2.35912 D97 3.13443 0.00002 0.00000 -0.02315 -0.02319 3.11124 D98 -0.00357 0.00006 0.00000 -0.01124 -0.01126 -0.01483 D99 0.45923 0.00001 0.00000 -0.02659 -0.02655 0.43268 D100 -2.67877 0.00006 0.00000 -0.01468 -0.01462 -2.69339 D101 -1.26360 -0.00006 0.00000 -0.03274 -0.03264 -1.29624 D102 1.88159 -0.00002 0.00000 -0.02083 -0.02071 1.86088 D103 -0.73235 -0.00013 0.00000 -0.04657 -0.04653 -0.77888 D104 2.41284 -0.00008 0.00000 -0.03466 -0.03461 2.37824 D105 -2.66887 -0.00009 0.00000 -0.01367 -0.01367 -2.68255 D106 -0.21770 0.00003 0.00000 -0.09017 -0.08983 -0.30753 D107 -0.01782 0.00000 0.00000 0.01182 0.01187 -0.00595 D108 2.43336 0.00012 0.00000 -0.06467 -0.06429 2.36907 D109 2.19808 -0.00007 0.00000 0.01144 0.01137 2.20945 D110 -1.63393 0.00005 0.00000 -0.06506 -0.06479 -1.69872 D111 -2.01539 -0.00031 0.00000 0.01709 0.01701 -1.99838 D112 0.43578 -0.00019 0.00000 -0.05941 -0.05915 0.37663 D113 -0.00260 0.00011 0.00000 -0.01784 -0.01777 -0.02037 D114 3.13495 0.00013 0.00000 -0.01843 -0.01832 3.11663 D115 0.00379 -0.00011 0.00000 0.01801 0.01796 0.02176 D116 -3.13496 -0.00007 0.00000 0.02745 0.02745 -3.10750 D117 0.06112 0.00010 0.00000 0.02560 0.02569 0.08680 D118 0.85814 0.00015 0.00000 0.00918 0.00914 0.86729 D119 -2.02643 0.00005 0.00000 0.04152 0.04172 -1.98472 D120 2.22379 0.00021 0.00000 0.03484 0.03493 2.25872 D121 -0.78777 -0.00005 0.00000 0.01027 0.01037 -0.77739 D122 0.00926 0.00001 0.00000 -0.00614 -0.00617 0.00309 D123 -2.87531 -0.00010 0.00000 0.02619 0.02640 -2.84891 D124 1.37491 0.00007 0.00000 0.01951 0.01962 1.39452 D125 2.18067 -0.00010 0.00000 0.01896 0.01909 2.19976 D126 2.97769 -0.00004 0.00000 0.00254 0.00255 2.98024 D127 0.09312 -0.00014 0.00000 0.03488 0.03512 0.12824 D128 -1.93985 0.00002 0.00000 0.02820 0.02834 -1.91151 D129 -2.08337 -0.00029 0.00000 0.01642 0.01645 -2.06692 D130 -1.28634 -0.00023 0.00000 0.00000 -0.00009 -1.28643 D131 2.11227 -0.00033 0.00000 0.03234 0.03248 2.14475 D132 0.07930 -0.00017 0.00000 0.02566 0.02570 0.10500 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.053572 0.001800 NO RMS Displacement 0.014019 0.001200 NO Predicted change in Energy=-3.343028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024713 0.763712 -0.365765 2 1 0 1.455592 1.328495 -1.206215 3 6 0 1.103947 -0.630195 -0.334094 4 1 0 1.605911 -1.177748 -1.146342 5 6 0 0.359825 -1.310497 0.627064 6 1 0 0.247416 -2.404905 0.560149 7 6 0 0.214125 1.394340 0.578351 8 1 0 -0.010713 2.469079 0.485353 9 6 0 -1.616412 -0.761266 -0.105281 10 1 0 -2.051161 -1.397206 0.669662 11 6 0 -1.665427 0.646864 -0.149477 12 1 0 -2.166949 1.293948 0.575586 13 6 0 -1.487074 -1.240746 -1.506194 14 6 0 -1.569246 1.040618 -1.582918 15 8 0 -1.588811 2.103147 -2.183714 16 8 0 -1.418421 -2.336361 -2.039592 17 8 0 -1.445138 -0.124037 -2.370149 18 6 0 0.130958 -0.701721 1.967293 19 1 0 0.941671 -1.063091 2.659432 20 1 0 -0.832266 -1.086317 2.402830 21 6 0 0.115115 0.816327 1.949291 22 1 0 1.004796 1.195859 2.527310 23 1 0 -0.799697 1.199616 2.471309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100452 0.000000 3 C 1.396516 2.172721 0.000000 4 H 2.171718 2.511461 1.100695 0.000000 5 C 2.393768 3.394981 1.392965 2.171479 0.000000 6 H 3.391406 4.303255 2.164003 2.502705 1.102199 7 C 1.395027 2.174914 2.392296 3.395184 2.709197 8 H 2.169052 2.512446 3.394033 4.309901 3.800339 9 C 3.060874 3.875096 2.733110 3.411837 2.177957 10 H 3.899061 4.821377 3.398608 4.089035 2.412921 11 C 2.701350 3.364830 3.055225 3.876159 2.921631 12 H 3.369570 4.037179 3.902385 4.827918 3.629101 13 C 3.409912 3.917942 2.908605 3.114485 2.822532 14 C 2.878674 3.061769 3.390744 3.897868 3.759399 15 O 3.453916 3.289982 4.259484 4.695387 4.832248 16 O 4.287313 4.731347 3.490282 3.359593 3.365354 17 O 3.302396 3.446567 3.301447 3.452088 3.694437 18 C 2.896455 3.993443 2.499641 3.478047 1.489699 19 H 3.534957 4.574606 3.029014 3.865006 2.128444 20 H 3.812623 4.908240 3.383448 4.306935 2.150507 21 C 2.487895 3.466470 2.878205 3.972626 2.516257 22 H 2.925241 3.762980 3.395871 4.414870 3.210724 23 H 3.401098 4.315915 3.852577 4.952394 3.323612 6 7 8 9 10 6 H 0.000000 7 C 3.799435 0.000000 8 H 4.881388 1.101937 0.000000 9 C 2.572586 2.909443 3.655441 0.000000 10 H 2.512152 3.596191 4.375564 1.092686 0.000000 11 C 3.670945 2.149691 2.541959 1.409676 2.235621 12 H 4.417116 2.383192 2.457322 2.233960 2.695286 13 C 2.938281 3.766044 4.461917 1.486333 2.253226 14 C 4.445743 2.824291 2.957579 2.330756 3.354004 15 O 5.587758 3.373721 3.122214 3.539139 4.539603 16 O 3.088424 4.841174 5.607963 2.502336 2.936398 17 O 4.080900 3.708406 4.115303 2.359030 3.350922 18 C 2.212341 2.515859 3.502883 2.711533 2.632335 19 H 2.586396 3.301392 4.255571 3.778693 3.609412 20 H 2.509953 3.252279 4.122197 2.647860 2.141547 21 C 3.510493 1.491100 2.211456 3.115807 3.351108 22 H 4.172392 2.112581 2.611884 4.199001 4.417433 23 H 4.212072 2.156164 2.485569 3.339296 3.399349 11 12 13 14 15 11 C 0.000000 12 H 1.093598 0.000000 13 C 2.331430 3.349733 0.000000 14 C 1.489646 2.254011 2.284133 0.000000 15 O 2.502948 2.933051 3.413357 1.220781 0.000000 16 O 3.540224 4.536364 1.220491 3.411054 4.445114 17 O 2.360974 3.347991 1.412521 1.411225 2.239586 18 C 3.086486 3.346628 3.869585 4.304699 5.296768 19 H 4.196532 4.422846 4.825225 5.359835 6.315415 20 H 3.195676 3.284183 3.966496 4.577464 5.637502 21 C 2.757513 2.706105 4.328849 3.919679 4.651989 22 H 3.820560 3.725429 5.330630 4.852193 5.453781 23 H 2.814878 2.339239 4.716819 4.129678 4.807110 16 17 18 19 20 16 O 0.000000 17 O 2.237043 0.000000 18 C 4.596493 4.650935 0.000000 19 H 5.410367 5.645827 1.125567 0.000000 20 H 4.652021 4.907435 1.124903 1.792551 0.000000 21 C 5.310590 4.687882 1.518237 2.172489 2.173311 22 H 6.261403 5.632887 2.162874 2.263692 2.932341 23 H 5.764909 5.060470 2.176059 2.861398 2.287190 21 22 23 21 C 0.000000 22 H 1.126803 0.000000 23 H 1.120845 1.805366 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 0.848229 -0.729673 1.420068 2 1 0 0.352428 -1.306874 2.215060 3 6 0 0.849102 0.666444 1.453452 4 1 0 0.360383 1.203721 2.280505 5 6 0 1.291848 1.351959 0.324560 6 1 0 1.127330 2.438782 0.243362 7 6 0 1.305190 -1.356449 0.260569 8 1 0 1.164843 -2.441040 0.125555 9 6 0 -0.285009 0.708272 -1.032897 10 1 0 0.148470 1.354190 -1.800262 11 6 0 -0.281386 -0.701399 -1.033595 12 1 0 0.136227 -1.341021 -1.816181 13 6 0 -1.465443 1.144379 -0.241965 14 6 0 -1.465384 -1.139753 -0.243000 15 8 0 -1.948743 -2.222024 0.049167 16 8 0 -1.948259 2.223069 0.062856 17 8 0 -2.145623 0.001279 0.233317 18 6 0 2.376890 0.781116 -0.521622 19 1 0 3.358798 1.194325 -0.158284 20 1 0 2.268461 1.145700 -1.580267 21 6 0 2.424687 -0.736273 -0.504604 22 1 0 3.380419 -1.064124 -0.005832 23 1 0 2.451282 -1.133998 -1.552172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556476 0.8590748 0.6516905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6276134224 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=895364. SCF Done: E(RAM1) = -0.511147093859E-01 A.U. after 14 cycles Convg = 0.8546D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872274 0.000710093 -0.000038907 2 1 -0.000009663 -0.000040112 -0.000027128 3 6 -0.000622646 -0.000852198 -0.000141848 4 1 -0.000015322 0.000065662 -0.000030331 5 6 0.000187634 -0.000354505 -0.000064801 6 1 -0.000083355 -0.000073004 0.000265937 7 6 0.001480212 0.000708500 -0.000426760 8 1 0.000109122 0.000264391 -0.000295181 9 6 0.001509091 0.001526204 0.000127002 10 1 -0.000459844 -0.000199073 -0.000811351 11 6 0.000258732 -0.001428714 0.001505619 12 1 -0.000090885 -0.000150647 -0.000249500 13 6 0.000173089 0.002469049 -0.001660043 14 6 -0.000225672 -0.002102490 -0.001113886 15 8 0.000365656 -0.001227893 0.000072070 16 8 -0.000031553 0.000232687 -0.000055583 17 8 -0.000736032 0.000724230 0.002164181 18 6 -0.002509239 -0.003738384 0.001821025 19 1 0.001113819 0.000572911 -0.000734937 20 1 0.000603000 -0.000000099 -0.000093355 21 6 0.000997485 0.002160509 -0.000778731 22 1 -0.000562027 0.000563689 0.000751368 23 1 -0.000579327 0.000169195 -0.000184860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738384 RMS 0.001019270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002834975 RMS 0.000388193 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 41 42 43 Eigenvalues --- -0.06309 -0.00206 0.00104 0.00277 0.00466 Eigenvalues --- 0.00666 0.00751 0.00810 0.00930 0.00981 Eigenvalues --- 0.01089 0.01314 0.01479 0.01537 0.01817 Eigenvalues --- 0.01854 0.01982 0.02029 0.02056 0.02263 Eigenvalues --- 0.02466 0.02544 0.02835 0.03121 0.03197 Eigenvalues --- 0.04017 0.04264 0.04683 0.05014 0.05261 Eigenvalues --- 0.05531 0.06451 0.07825 0.09266 0.09598 Eigenvalues --- 0.11242 0.11440 0.11461 0.11618 0.14577 Eigenvalues --- 0.18789 0.20002 0.20130 0.22326 0.25177 Eigenvalues --- 0.25609 0.27992 0.28423 0.28645 0.29569 Eigenvalues --- 0.32143 0.34719 0.35413 0.35829 0.38229 Eigenvalues --- 0.41320 0.41400 0.42596 0.52092 0.54841 Eigenvalues --- 0.60217 0.93374 0.943201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44494 0.40471 0.28242 0.19230 0.16494 R22 D24 R17 D7 D118 1 0.14623 0.14239 0.13276 -0.11867 0.11773 RFO step: Lambda0=6.639351131D-06 Lambda=-2.14037973D-03. 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)= 0.01186575 RMS(Int)= 0.00023994 Iteration 2 RMS(Cart)= 0.00014917 RMS(Int)= 0.00012442 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07955 0.00000 0.00000 0.00008 0.00008 2.07963 R2 2.63903 0.00082 0.00000 0.00065 0.00065 2.63968 R3 2.63622 -0.00046 0.00000 -0.00174 -0.00171 2.63451 R4 2.08001 -0.00002 0.00000 -0.00014 -0.00014 2.07987 R5 2.63232 -0.00014 0.00000 -0.00067 -0.00070 2.63162 R6 2.08285 -0.00017 0.00000 -0.00003 -0.00003 2.08283 R7 4.11574 -0.00028 0.00000 -0.00570 -0.00580 4.10994 R8 2.81512 0.00021 0.00000 -0.00017 -0.00009 2.81504 R9 4.86148 0.00018 0.00000 -0.00911 -0.00910 4.85238 R10 2.08236 -0.00007 0.00000 -0.00005 -0.00010 2.08226 R11 4.06233 0.00003 0.00000 0.01358 0.01354 4.07587 R12 2.81777 0.00031 0.00000 -0.00179 -0.00163 2.81614 R13 4.80361 0.00042 0.00000 0.01416 0.01439 4.81800 R14 2.06488 -0.00032 0.00000 0.00075 0.00077 2.06565 R15 2.66390 -0.00127 0.00000 0.00084 0.00069 2.66459 R16 2.80876 0.00025 0.00000 -0.00013 -0.00011 2.80865 R17 5.12405 -0.00011 0.00000 0.01450 0.01436 5.13841 R18 5.00373 0.00018 0.00000 0.05356 0.05351 5.05724 R19 4.25798 0.00005 0.00000 0.00003 0.00000 4.25798 R20 2.06660 -0.00021 0.00000 -0.00047 -0.00047 2.06614 R21 2.81502 -0.00017 0.00000 -0.00127 -0.00126 2.81377 R22 5.21094 -0.00017 0.00000 -0.02367 -0.02377 5.18717 R23 5.31935 -0.00003 0.00000 -0.07836 -0.07837 5.24098 R24 2.30639 -0.00019 0.00000 -0.00021 -0.00021 2.30619 R25 2.66928 -0.00226 0.00000 0.00170 0.00168 2.67096 R26 2.30694 -0.00111 0.00000 0.00006 0.00006 2.30700 R27 2.66683 -0.00283 0.00000 0.00390 0.00389 2.67072 R28 2.12701 0.00017 0.00000 0.00050 0.00050 2.12751 R29 2.12576 -0.00053 0.00000 -0.00114 -0.00105 2.12471 R30 2.86905 0.00275 0.00000 -0.00473 -0.00457 2.86449 R31 2.12935 0.00013 0.00000 -0.00045 -0.00045 2.12890 R32 2.11809 0.00018 0.00000 0.00038 0.00050 2.11859 A1 2.10293 -0.00013 0.00000 -0.00079 -0.00081 2.10212 A2 2.10875 -0.00002 0.00000 -0.00060 -0.00062 2.10813 A3 2.05876 0.00014 0.00000 0.00143 0.00147 2.06023 A4 2.10096 -0.00020 0.00000 0.00038 0.00041 2.10136 A5 2.06327 0.00027 0.00000 -0.00116 -0.00120 2.06208 A6 2.10581 -0.00007 0.00000 0.00094 0.00095 2.10676 A7 2.09154 0.00007 0.00000 0.00158 0.00151 2.09305 A8 1.70071 -0.00049 0.00000 -0.00016 -0.00021 1.70050 A9 2.09817 0.00016 0.00000 -0.00378 -0.00379 2.09438 A10 2.03166 -0.00015 0.00000 -0.00010 -0.00002 2.03163 A11 2.09710 0.00008 0.00000 -0.00088 -0.00099 2.09610 A12 1.69281 -0.00045 0.00000 0.00518 0.00502 1.69784 A13 2.07783 0.00025 0.00000 0.00393 0.00389 2.08171 A14 2.02876 -0.00017 0.00000 0.00071 0.00083 2.02958 A15 1.54657 -0.00015 0.00000 -0.00162 -0.00161 1.54497 A16 1.86920 0.00033 0.00000 0.00223 0.00218 1.87138 A17 1.72806 0.00012 0.00000 0.01002 0.01002 1.73809 A18 0.90437 -0.00010 0.00000 -0.00711 -0.00711 0.89726 A19 1.30049 -0.00022 0.00000 -0.00558 -0.00555 1.29494 A20 2.30703 0.00025 0.00000 0.00356 0.00345 2.31048 A21 1.54544 0.00029 0.00000 0.01257 0.01255 1.55799 A22 0.86248 -0.00003 0.00000 -0.00083 -0.00079 0.86168 A23 1.00274 -0.00017 0.00000 -0.00708 -0.00703 0.99571 A24 2.20156 0.00036 0.00000 -0.00400 -0.00401 2.19755 A25 2.11218 0.00007 0.00000 -0.00040 -0.00046 2.11172 A26 1.29438 -0.00005 0.00000 0.00503 0.00504 1.29942 A27 0.89516 0.00005 0.00000 0.00707 0.00712 0.90227 A28 1.87100 -0.00054 0.00000 -0.00015 -0.00013 1.87087 A29 1.59523 0.00034 0.00000 -0.00427 -0.00430 1.59094 A30 1.73414 0.00039 0.00000 -0.00518 -0.00523 1.72891 A31 2.30694 0.00017 0.00000 0.00725 0.00724 2.31418 A32 2.54528 0.00013 0.00000 0.00615 0.00615 2.55143 A33 1.88212 0.00040 0.00000 -0.00274 -0.00271 1.87940 A34 1.54154 -0.00010 0.00000 -0.00001 -0.00005 1.54149 A35 1.74918 -0.00002 0.00000 -0.00227 -0.00221 1.74697 A36 0.86003 0.00010 0.00000 0.01054 0.01046 0.87049 A37 2.32623 0.00033 0.00000 -0.00412 -0.00420 2.32203 A38 1.27530 -0.00009 0.00000 0.00587 0.00592 1.28122 A39 1.57960 0.00013 0.00000 -0.00735 -0.00730 1.57230 A40 0.85732 -0.00001 0.00000 0.00138 0.00140 0.85872 A41 0.96003 -0.00003 0.00000 0.00921 0.00924 0.96927 A42 2.19717 0.00020 0.00000 0.00116 0.00112 2.19829 A43 1.86707 -0.00054 0.00000 0.00159 0.00158 1.86865 A44 1.58587 0.00044 0.00000 0.00335 0.00342 1.58929 A45 1.72771 0.00050 0.00000 0.00477 0.00482 1.73253 A46 2.10738 0.00023 0.00000 -0.00041 -0.00038 2.10699 A47 1.32342 -0.00015 0.00000 -0.00965 -0.00968 1.31374 A48 0.93671 -0.00021 0.00000 -0.01370 -0.01367 0.92304 A49 2.31103 0.00007 0.00000 0.00281 0.00276 2.31378 A50 2.53951 0.00010 0.00000 0.00151 0.00134 2.54084 A51 2.35519 -0.00002 0.00000 -0.00033 -0.00032 2.35487 A52 1.90079 0.00038 0.00000 0.00000 -0.00001 1.90078 A53 2.02719 -0.00036 0.00000 0.00033 0.00033 2.02752 A54 2.34984 0.00031 0.00000 0.00024 0.00023 2.35007 A55 1.90109 0.00071 0.00000 -0.00116 -0.00115 1.89994 A56 2.03216 -0.00102 0.00000 0.00095 0.00094 2.03310 A57 1.88456 -0.00002 0.00000 -0.00016 -0.00019 1.88437 A58 1.88743 0.00021 0.00000 -0.00656 -0.00633 1.88110 A59 1.91789 -0.00010 0.00000 0.00265 0.00267 1.92056 A60 1.98181 -0.00033 0.00000 0.00179 0.00168 1.98349 A61 2.75747 0.00027 0.00000 0.00131 0.00068 2.75815 A62 1.57697 -0.00039 0.00000 -0.00927 -0.00925 1.56772 A63 1.84304 -0.00008 0.00000 0.00537 0.00528 1.84833 A64 1.91328 0.00005 0.00000 -0.00211 -0.00224 1.91103 A65 1.91506 0.00027 0.00000 -0.00096 -0.00089 1.91417 A66 1.97992 -0.00024 0.00000 0.00182 0.00157 1.98148 A67 1.86360 0.00015 0.00000 0.00406 0.00445 1.86805 A68 1.92820 -0.00002 0.00000 -0.00416 -0.00409 1.92410 A69 1.52510 -0.00039 0.00000 0.01018 0.01012 1.53521 A70 2.74132 0.00023 0.00000 0.00999 0.00926 2.75057 A71 1.89912 0.00023 0.00000 0.00454 0.00383 1.90295 A72 1.92295 0.00005 0.00000 -0.00165 -0.00150 1.92145 A73 1.86537 -0.00016 0.00000 -0.00466 -0.00432 1.86105 D1 0.00871 0.00005 0.00000 -0.00384 -0.00384 0.00487 D2 -2.96051 0.00010 0.00000 -0.00496 -0.00496 -2.96548 D3 2.98083 -0.00002 0.00000 -0.00370 -0.00365 2.97718 D4 0.01161 0.00003 0.00000 -0.00483 -0.00477 0.00683 D5 0.00950 0.00016 0.00000 0.00396 0.00396 0.01346 D6 1.80747 0.00019 0.00000 0.00828 0.00834 1.81581 D7 -2.69884 -0.00023 0.00000 -0.00592 -0.00598 -2.70482 D8 -2.96204 0.00024 0.00000 0.00385 0.00379 -2.95825 D9 -1.16406 0.00027 0.00000 0.00816 0.00817 -1.15589 D10 0.61281 -0.00015 0.00000 -0.00604 -0.00615 0.60666 D11 2.93864 -0.00008 0.00000 0.00373 0.00373 2.94238 D12 1.13092 -0.00015 0.00000 0.00607 0.00605 1.13697 D13 -0.58658 0.00011 0.00000 -0.00312 -0.00305 -0.58963 D14 -0.03008 -0.00002 0.00000 0.00266 0.00266 -0.02742 D15 -1.83781 -0.00009 0.00000 0.00500 0.00498 -1.83282 D16 2.72788 0.00018 0.00000 -0.00419 -0.00412 2.72376 D17 3.07800 -0.00030 0.00000 -0.00875 -0.00878 3.06922 D18 -0.97864 0.00009 0.00000 -0.01315 -0.01320 -0.99183 D19 0.96260 -0.00036 0.00000 -0.00875 -0.00872 0.95388 D20 -2.52398 -0.00013 0.00000 -0.00225 -0.00219 -2.52617 D21 -1.61908 -0.00025 0.00000 0.03002 0.03001 -1.58907 D22 2.66049 -0.00021 0.00000 0.02585 0.02582 2.68631 D23 0.50832 -0.00026 0.00000 0.02381 0.02374 0.53206 D24 1.15156 -0.00001 0.00000 0.02379 0.02382 1.17539 D25 -0.85205 0.00002 0.00000 0.01962 0.01964 -0.83242 D26 -3.00423 -0.00002 0.00000 0.01758 0.01755 -2.98667 D27 1.02827 -0.00019 0.00000 -0.01547 -0.01545 1.01282 D28 -3.03226 0.00006 0.00000 -0.01480 -0.01484 -3.04710 D29 -0.92118 0.00028 0.00000 -0.01538 -0.01540 -0.93658 D30 2.53863 0.00018 0.00000 -0.00256 -0.00268 2.53595 D31 -0.64024 0.00029 0.00000 0.02620 0.02630 -0.61394 D32 1.45162 0.00053 0.00000 0.03566 0.03504 1.48666 D33 -2.80931 0.00041 0.00000 0.03026 0.03029 -2.77902 D34 2.91802 -0.00014 0.00000 0.01713 0.01721 2.93524 D35 -1.27330 0.00011 0.00000 0.02658 0.02595 -1.24735 D36 0.74895 -0.00001 0.00000 0.02118 0.02120 0.77015 D37 -0.02525 0.00013 0.00000 0.01478 0.01474 -0.01051 D38 -0.03260 0.00022 0.00000 0.02364 0.02359 -0.00901 D39 -1.79221 -0.00015 0.00000 0.01644 0.01646 -1.77575 D40 1.84303 0.00004 0.00000 0.01175 0.01179 1.85482 D41 -0.51707 -0.00005 0.00000 0.00665 0.00668 -0.51039 D42 -0.89767 -0.00009 0.00000 0.00214 0.00222 -0.89545 D43 -0.04805 0.00009 0.00000 0.02279 0.02279 -0.02526 D44 -0.05540 0.00018 0.00000 0.03165 0.03164 -0.02376 D45 -1.81501 -0.00019 0.00000 0.02445 0.02450 -1.79050 D46 1.82023 0.00000 0.00000 0.01977 0.01984 1.84007 D47 -0.53987 -0.00009 0.00000 0.01466 0.01473 -0.52514 D48 -0.92047 -0.00013 0.00000 0.01015 0.01027 -0.91020 D49 1.74002 0.00036 0.00000 0.01261 0.01254 1.75255 D50 1.73266 0.00045 0.00000 0.02147 0.02138 1.75405 D51 -0.02694 0.00008 0.00000 0.01427 0.01425 -0.01269 D52 -2.67489 0.00027 0.00000 0.00959 0.00958 -2.66531 D53 1.24820 0.00017 0.00000 0.00448 0.00448 1.25267 D54 0.86759 0.00014 0.00000 -0.00003 0.00002 0.86761 D55 -1.86606 0.00008 0.00000 0.00269 0.00264 -1.86343 D56 -1.87342 0.00018 0.00000 0.01155 0.01149 -1.86193 D57 2.65016 -0.00020 0.00000 0.00435 0.00435 2.65451 D58 0.00222 -0.00001 0.00000 -0.00033 -0.00032 0.00190 D59 -2.35789 -0.00010 0.00000 -0.00544 -0.00542 -2.36331 D60 -2.73849 -0.00014 0.00000 -0.00995 -0.00988 -2.74837 D61 0.49515 0.00024 0.00000 0.00865 0.00858 0.50373 D62 0.48779 0.00033 0.00000 0.01752 0.01743 0.50522 D63 -1.27181 -0.00004 0.00000 0.01031 0.01029 -1.26152 D64 2.36343 0.00015 0.00000 0.00563 0.00563 2.36906 D65 0.00333 0.00005 0.00000 0.00052 0.00052 0.00385 D66 -0.37727 0.00002 0.00000 -0.00399 -0.00394 -0.38121 D67 0.89604 0.00012 0.00000 0.00593 0.00584 0.90188 D68 0.88869 0.00021 0.00000 0.01479 0.01469 0.90338 D69 -0.87092 -0.00016 0.00000 0.00759 0.00756 -0.86336 D70 2.76432 0.00003 0.00000 0.00290 0.00289 2.76721 D71 0.40422 -0.00006 0.00000 -0.00221 -0.00222 0.40201 D72 0.02362 -0.00010 0.00000 -0.00672 -0.00668 0.01694 D73 1.21869 -0.00014 0.00000 -0.00921 -0.00923 1.20946 D74 -1.92873 -0.00022 0.00000 -0.00896 -0.00897 -1.93769 D75 0.81883 -0.00014 0.00000 -0.01180 -0.01181 0.80702 D76 -2.32858 -0.00022 0.00000 -0.01155 -0.01155 -2.34013 D77 -0.41890 -0.00005 0.00000 -0.01336 -0.01338 -0.43227 D78 2.71687 -0.00013 0.00000 -0.01311 -0.01312 2.70375 D79 -3.12469 0.00010 0.00000 -0.00290 -0.00292 -3.12761 D80 0.01108 0.00002 0.00000 -0.00265 -0.00266 0.00842 D81 1.26725 0.00007 0.00000 -0.00093 -0.00092 1.26633 D82 -1.88016 -0.00001 0.00000 -0.00068 -0.00066 -1.88082 D83 0.72560 0.00014 0.00000 -0.00135 -0.00130 0.72430 D84 -2.42181 0.00006 0.00000 -0.00110 -0.00104 -2.42285 D85 -0.11057 0.00043 0.00000 0.07573 0.07578 -0.03478 D86 2.60696 -0.00012 0.00000 0.01421 0.01421 2.62117 D87 1.33745 0.00018 0.00000 0.06430 0.06437 1.40181 D88 -2.22821 -0.00037 0.00000 0.00278 0.00279 -2.22542 D89 -2.72357 0.00046 0.00000 0.06059 0.06065 -2.66292 D90 -0.00604 -0.00009 0.00000 -0.00093 -0.00093 -0.00697 D91 -0.71789 0.00010 0.00000 0.05930 0.05934 -0.65855 D92 1.99964 -0.00045 0.00000 -0.00221 -0.00223 1.99741 D93 -1.21084 0.00018 0.00000 0.00201 0.00203 -1.20881 D94 1.94627 0.00024 0.00000 -0.00017 -0.00014 1.94613 D95 -0.79799 0.00016 0.00000 -0.00188 -0.00194 -0.79993 D96 2.35912 0.00023 0.00000 -0.00406 -0.00411 2.35501 D97 3.11124 -0.00008 0.00000 0.00541 0.00539 3.11663 D98 -0.01483 -0.00002 0.00000 0.00323 0.00321 -0.01161 D99 0.43268 0.00009 0.00000 0.00053 0.00054 0.43322 D100 -2.69339 0.00016 0.00000 -0.00166 -0.00163 -2.69502 D101 -1.29624 0.00005 0.00000 0.01377 0.01385 -1.28239 D102 1.86088 0.00011 0.00000 0.01159 0.01167 1.87255 D103 -0.77888 0.00014 0.00000 0.02516 0.02515 -0.75373 D104 2.37824 0.00020 0.00000 0.02297 0.02297 2.40121 D105 -2.68255 0.00002 0.00000 0.01659 0.01657 -2.66597 D106 -0.30753 0.00006 0.00000 0.09056 0.09081 -0.21672 D107 -0.00595 -0.00009 0.00000 -0.00096 -0.00096 -0.00691 D108 2.36907 -0.00006 0.00000 0.07301 0.07328 2.44235 D109 2.20945 0.00001 0.00000 0.00089 0.00082 2.21027 D110 -1.69872 0.00004 0.00000 0.07485 0.07506 -1.62365 D111 -1.99838 0.00020 0.00000 -0.00779 -0.00787 -2.00626 D112 0.37663 0.00024 0.00000 0.06618 0.06636 0.44300 D113 -0.02037 -0.00003 0.00000 0.00468 0.00468 -0.01569 D114 3.11663 -0.00010 0.00000 0.00487 0.00488 3.12151 D115 0.02176 0.00004 0.00000 -0.00490 -0.00489 0.01687 D116 -3.10750 0.00007 0.00000 -0.00663 -0.00661 -3.11412 D117 0.08680 -0.00007 0.00000 -0.03286 -0.03286 0.05394 D118 0.86729 -0.00012 0.00000 -0.01273 -0.01279 0.85450 D119 -1.98472 -0.00027 0.00000 -0.04219 -0.04209 -2.02681 D120 2.25872 -0.00024 0.00000 -0.03827 -0.03826 2.22046 D121 -0.77739 0.00010 0.00000 -0.01964 -0.01958 -0.79697 D122 0.00309 0.00005 0.00000 0.00049 0.00049 0.00358 D123 -2.84891 -0.00010 0.00000 -0.02897 -0.02881 -2.87772 D124 1.39452 -0.00007 0.00000 -0.02506 -0.02498 1.36955 D125 2.19976 0.00000 0.00000 -0.04159 -0.04146 2.15829 D126 2.98024 -0.00005 0.00000 -0.02146 -0.02139 2.95885 D127 0.12824 -0.00019 0.00000 -0.05092 -0.05069 0.07755 D128 -1.91151 -0.00016 0.00000 -0.04700 -0.04686 -1.95837 D129 -2.06692 0.00008 0.00000 -0.03687 -0.03688 -2.10380 D130 -1.28643 0.00003 0.00000 -0.01674 -0.01681 -1.30324 D131 2.14475 -0.00011 0.00000 -0.04620 -0.04611 2.09864 D132 0.10500 -0.00008 0.00000 -0.04228 -0.04228 0.06272 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.062687 0.001800 NO RMS Displacement 0.011900 0.001200 NO Predicted change in Energy=-2.995530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035065 0.753840 -0.364556 2 1 0 1.473819 1.314488 -1.203757 3 6 0 1.105780 -0.640832 -0.331205 4 1 0 1.605231 -1.192706 -1.141977 5 6 0 0.357075 -1.313782 0.631028 6 1 0 0.239151 -2.407927 0.569777 7 6 0 0.224775 1.391634 0.573651 8 1 0 0.005569 2.466925 0.474438 9 6 0 -1.612439 -0.763703 -0.109625 10 1 0 -2.049869 -1.402370 0.662138 11 6 0 -1.666395 0.644838 -0.145933 12 1 0 -2.162319 1.287334 0.586649 13 6 0 -1.489298 -1.234985 -1.513813 14 6 0 -1.579215 1.048746 -1.576431 15 8 0 -1.600948 2.115570 -2.169552 16 8 0 -1.417474 -2.327413 -2.053046 17 8 0 -1.459420 -0.112783 -2.372592 18 6 0 0.138533 -0.697851 1.969660 19 1 0 0.968664 -1.043819 2.646923 20 1 0 -0.812689 -1.089616 2.423376 21 6 0 0.105256 0.817380 1.943597 22 1 0 0.971624 1.214241 2.544481 23 1 0 -0.827721 1.190706 2.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100495 0.000000 3 C 1.396861 2.172573 0.000000 4 H 2.172214 2.511396 1.100622 0.000000 5 C 2.392889 3.394312 1.392593 2.171659 0.000000 6 H 3.391640 4.304208 2.164588 2.504604 1.102184 7 C 1.394124 2.173762 2.392875 3.395269 2.709256 8 H 2.167587 2.510021 3.393770 4.308668 3.800240 9 C 3.062222 3.878272 2.730002 3.406346 2.174888 10 H 3.901302 4.824858 3.394818 4.081488 2.408774 11 C 2.712482 3.380587 3.061410 3.882295 2.921351 12 H 3.378265 4.053121 3.903941 4.830444 3.621480 13 C 3.413008 3.921226 2.913076 3.117075 2.831191 14 C 2.896561 3.087154 3.407999 3.918361 3.768770 15 O 3.472877 3.320946 4.278276 4.720189 4.841234 16 O 4.284864 4.726977 3.489428 3.354751 3.373533 17 O 3.317483 3.465136 3.320594 3.474584 3.709957 18 C 2.891321 3.987865 2.496557 3.475395 1.489653 19 H 3.507847 4.543625 3.008396 3.844886 2.123854 20 H 3.819042 4.915681 3.386687 4.309142 2.152001 21 C 2.489207 3.467840 2.881346 3.976323 2.515572 22 H 2.945928 3.783059 3.424743 4.448014 3.229532 23 H 3.395592 4.312095 3.843979 4.943195 3.309223 6 7 8 9 10 6 H 0.000000 7 C 3.799590 0.000000 8 H 4.881376 1.101883 0.000000 9 C 2.567770 2.913366 3.660060 0.000000 10 H 2.501856 3.603927 4.385374 1.093096 0.000000 11 C 3.669158 2.156856 2.549574 1.410042 2.234075 12 H 4.407074 2.389407 2.470580 2.234708 2.693112 13 C 2.950369 3.767583 4.460035 1.486275 2.253224 14 C 4.456596 2.827508 2.954461 2.331865 3.352711 15 O 5.599277 3.373797 3.113684 3.540289 4.538270 16 O 3.103239 4.840230 5.603473 2.502016 2.937321 17 O 4.100045 3.712159 4.111771 2.359688 3.349813 18 C 2.212274 2.514403 3.502738 2.719130 2.644818 19 H 2.589887 3.283787 4.239406 3.786702 3.630354 20 H 2.506020 3.264109 4.137256 2.676175 2.174946 21 C 3.508264 1.490236 2.211191 3.109023 3.348730 22 H 4.189997 2.115046 2.605293 4.199277 4.418064 23 H 4.193872 2.152634 2.487796 3.307482 3.373547 11 12 13 14 15 11 C 0.000000 12 H 1.093352 0.000000 13 C 2.331565 3.350671 0.000000 14 C 1.488981 2.252965 2.286358 0.000000 15 O 2.502472 2.932193 3.415945 1.220811 0.000000 16 O 3.540244 4.537531 1.220381 3.413469 4.448296 17 O 2.361109 3.348358 1.413411 1.413284 2.242055 18 C 3.088092 3.338802 3.882388 4.309990 5.298510 19 H 4.194656 4.413848 4.836305 5.357913 6.307382 20 H 3.215352 3.293168 3.997548 4.599848 5.655930 21 C 2.744933 2.684039 4.325332 3.909165 4.638364 22 H 3.810733 3.695950 5.340843 4.849338 5.445422 23 H 2.773408 2.286446 4.686096 4.089241 4.765216 16 17 18 19 20 16 O 0.000000 17 O 2.237959 0.000000 18 C 4.610726 4.663787 0.000000 19 H 5.425033 5.653136 1.125831 0.000000 20 H 4.683616 4.936979 1.124349 1.795909 0.000000 21 C 5.308634 4.684325 1.515821 2.168917 2.170125 22 H 6.276015 5.643453 2.163459 2.260385 2.916538 23 H 5.737451 5.026479 2.173047 2.874481 2.280436 21 22 23 21 C 0.000000 22 H 1.126567 0.000000 23 H 1.121110 1.802491 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 -0.856374 0.710972 1.431762 2 1 0 -0.365591 1.276155 2.238477 3 6 0 -0.860133 -0.685799 1.447127 4 1 0 -0.376041 -1.235034 2.268932 5 6 0 -1.301007 -1.354155 0.307721 6 1 0 -1.142775 -2.440702 0.211865 7 6 0 -1.302476 1.354944 0.278559 8 1 0 -1.154784 2.440378 0.159544 9 6 0 0.286583 -0.706498 -1.030276 10 1 0 -0.142813 -1.347845 -1.804325 11 6 0 0.284092 0.703542 -1.029304 12 1 0 -0.137589 1.345260 -1.807636 13 6 0 1.468301 -1.144290 -0.242308 14 6 0 1.468722 1.142067 -0.241007 15 8 0 1.949637 2.224508 0.054666 16 8 0 1.949252 -2.223782 0.062183 17 8 0 2.152671 -0.001427 0.230167 18 6 0 -2.385073 -0.766323 -0.527937 19 1 0 -3.367009 -1.163126 -0.146041 20 1 0 -2.296130 -1.132068 -1.587409 21 6 0 -2.411216 0.749185 -0.511729 22 1 0 -3.376418 1.094973 -0.044859 23 1 0 -2.401847 1.145755 -1.560315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541997 0.8571984 0.6505821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4296707313 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=895364. SCF Done: E(RAM1) = -0.512713612823E-01 A.U. after 18 cycles Convg = 0.7815D-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 -0.000860114 0.000851635 -0.000325390 2 1 -0.000028424 -0.000055293 -0.000065571 3 6 -0.000673005 -0.000708671 -0.000352758 4 1 -0.000013625 0.000078695 -0.000057594 5 6 0.000271390 -0.000752286 -0.000179995 6 1 -0.000030299 -0.000066473 0.000206758 7 6 0.001611064 0.000830614 -0.000729056 8 1 -0.000004129 0.000281148 -0.000219413 9 6 0.000555774 0.002623296 0.000776178 10 1 -0.000056101 -0.000232834 -0.000749428 11 6 0.000416339 -0.002209336 0.000810311 12 1 -0.000078790 -0.000098340 -0.000232030 13 6 0.000369536 0.003533399 -0.002285147 14 6 0.000116838 -0.003444406 -0.001773282 15 8 0.000285149 -0.001801724 0.000048401 16 8 -0.000094659 0.000262592 -0.000146331 17 8 -0.000689720 0.001271337 0.003480587 18 6 -0.001849368 -0.005048190 0.001802191 19 1 0.000730315 0.000270965 -0.000332338 20 1 0.000479606 -0.000340186 -0.000206761 21 6 0.000451652 0.004034002 -0.000119181 22 1 -0.000202657 0.000386667 0.000486995 23 1 -0.000706773 0.000333385 0.000162855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048190 RMS 0.001334280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004451795 RMS 0.000579514 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 22 23 24 40 41 42 43 44 Eigenvalues --- -0.06438 -0.00346 0.00135 0.00183 0.00467 Eigenvalues --- 0.00627 0.00752 0.00817 0.00933 0.00980 Eigenvalues --- 0.01084 0.01327 0.01478 0.01538 0.01817 Eigenvalues --- 0.01850 0.01981 0.02030 0.02056 0.02267 Eigenvalues --- 0.02475 0.02547 0.02857 0.03139 0.03195 Eigenvalues --- 0.04018 0.04355 0.04658 0.04983 0.05282 Eigenvalues --- 0.05538 0.06467 0.07831 0.09278 0.09613 Eigenvalues --- 0.11246 0.11448 0.11470 0.11622 0.14624 Eigenvalues --- 0.18949 0.20152 0.20668 0.22523 0.25188 Eigenvalues --- 0.25712 0.28083 0.28447 0.28657 0.29679 Eigenvalues --- 0.32203 0.34781 0.35419 0.35829 0.38476 Eigenvalues --- 0.41320 0.41419 0.42933 0.52104 0.54849 Eigenvalues --- 0.60233 0.93420 0.943671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44266 0.40454 0.28277 0.18924 0.16928 D24 R22 R17 D7 D35 1 0.14693 0.14470 0.13777 -0.11742 -0.11733 RFO step: Lambda0=1.965920797D-05 Lambda=-3.52946547D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01263997 RMS(Int)= 0.00020379 Iteration 2 RMS(Cart)= 0.00016161 RMS(Int)= 0.00010259 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07963 0.00001 0.00000 0.00008 0.00008 2.07972 R2 2.63968 0.00093 0.00000 -0.00120 -0.00121 2.63847 R3 2.63451 -0.00031 0.00000 0.00189 0.00186 2.63637 R4 2.07987 0.00000 0.00000 0.00009 0.00009 2.07996 R5 2.63162 0.00018 0.00000 0.00238 0.00240 2.63402 R6 2.08283 -0.00026 0.00000 0.00003 -0.00003 2.08280 R7 4.10994 -0.00032 0.00000 -0.00941 -0.00944 4.10050 R8 2.81504 0.00036 0.00000 0.00280 0.00287 2.81791 R9 4.85238 0.00030 0.00000 -0.01040 -0.01033 4.84205 R10 2.08226 -0.00014 0.00000 0.00044 0.00048 2.08273 R11 4.07587 -0.00003 0.00000 -0.01629 -0.01631 4.05956 R12 2.81614 0.00066 0.00000 0.00550 0.00562 2.82175 R13 4.81800 0.00050 0.00000 -0.00838 -0.00832 4.80968 R14 2.06565 -0.00045 0.00000 -0.00183 -0.00182 2.06383 R15 2.66459 -0.00199 0.00000 -0.00273 -0.00293 2.66166 R16 2.80865 0.00028 0.00000 0.00254 0.00254 2.81119 R17 5.13841 -0.00011 0.00000 0.01453 0.01444 5.15285 R18 5.05724 0.00024 0.00000 0.06312 0.06311 5.12035 R19 4.25798 0.00010 0.00000 0.00387 0.00387 4.26184 R20 2.06614 -0.00018 0.00000 0.00042 0.00042 2.06655 R21 2.81377 -0.00030 0.00000 0.00142 0.00141 2.81517 R22 5.18717 -0.00011 0.00000 0.00303 0.00290 5.19007 R23 5.24098 0.00024 0.00000 0.00963 0.00953 5.25051 R24 2.30619 -0.00018 0.00000 0.00069 0.00069 2.30688 R25 2.67096 -0.00337 0.00000 -0.01090 -0.01087 2.66009 R26 2.30700 -0.00160 0.00000 -0.00079 -0.00079 2.30621 R27 2.67072 -0.00445 0.00000 -0.01197 -0.01193 2.65879 R28 2.12751 0.00026 0.00000 0.00069 0.00069 2.12820 R29 2.12471 -0.00047 0.00000 -0.00444 -0.00412 2.12059 R30 2.86449 0.00434 0.00000 0.01518 0.01536 2.87985 R31 2.12890 0.00024 0.00000 0.00002 0.00002 2.12892 R32 2.11859 0.00032 0.00000 -0.00003 0.00001 2.11860 A1 2.10212 -0.00017 0.00000 -0.00019 -0.00017 2.10196 A2 2.10813 -0.00001 0.00000 -0.00028 -0.00026 2.10786 A3 2.06023 0.00016 0.00000 0.00038 0.00034 2.06057 A4 2.10136 -0.00030 0.00000 -0.00056 -0.00057 2.10079 A5 2.06208 0.00040 0.00000 0.00098 0.00099 2.06307 A6 2.10676 -0.00011 0.00000 -0.00026 -0.00026 2.10649 A7 2.09305 0.00016 0.00000 0.00093 0.00087 2.09392 A8 1.70050 -0.00068 0.00000 -0.00551 -0.00557 1.69493 A9 2.09438 0.00032 0.00000 -0.00078 -0.00072 2.09366 A10 2.03163 -0.00036 0.00000 -0.00106 -0.00105 2.03058 A11 2.09610 0.00013 0.00000 -0.00101 -0.00107 2.09503 A12 1.69784 -0.00059 0.00000 -0.01011 -0.01012 1.68772 A13 2.08171 0.00042 0.00000 0.00425 0.00429 2.08600 A14 2.02958 -0.00034 0.00000 -0.00284 -0.00280 2.02679 A15 1.54497 -0.00024 0.00000 0.00286 0.00281 1.54778 A16 1.87138 0.00051 0.00000 0.00037 0.00038 1.87176 A17 1.73809 0.00003 0.00000 -0.00776 -0.00773 1.73036 A18 0.89726 -0.00009 0.00000 -0.00941 -0.00942 0.88784 A19 1.29494 -0.00032 0.00000 0.00562 0.00562 1.30055 A20 2.31048 0.00040 0.00000 0.00126 0.00120 2.31168 A21 1.55799 0.00030 0.00000 -0.01039 -0.01037 1.54761 A22 0.86168 -0.00009 0.00000 -0.00043 -0.00043 0.86125 A23 0.99571 -0.00028 0.00000 -0.01044 -0.01039 0.98533 A24 2.19755 0.00051 0.00000 0.00246 0.00242 2.19997 A25 2.11172 0.00019 0.00000 0.00262 0.00262 2.11434 A26 1.29942 -0.00019 0.00000 -0.00166 -0.00168 1.29774 A27 0.90227 -0.00013 0.00000 -0.00283 -0.00255 0.89973 A28 1.87087 -0.00080 0.00000 -0.00312 -0.00309 1.86778 A29 1.59094 0.00060 0.00000 0.00731 0.00730 1.59824 A30 1.72891 0.00074 0.00000 0.01813 0.01793 1.74684 A31 2.31418 0.00012 0.00000 -0.00898 -0.00895 2.30523 A32 2.55143 0.00003 0.00000 -0.02097 -0.02089 2.53054 A33 1.87940 0.00058 0.00000 0.00318 0.00310 1.88250 A34 1.54149 -0.00016 0.00000 -0.00479 -0.00479 1.53670 A35 1.74697 -0.00009 0.00000 0.00604 0.00610 1.75307 A36 0.87049 0.00017 0.00000 0.00064 0.00067 0.87116 A37 2.32203 0.00048 0.00000 0.00390 0.00376 2.32579 A38 1.28122 -0.00017 0.00000 -0.00994 -0.00989 1.27132 A39 1.57230 0.00019 0.00000 0.01079 0.01081 1.58311 A40 0.85872 -0.00001 0.00000 0.00068 0.00073 0.85945 A41 0.96927 -0.00005 0.00000 0.00112 0.00116 0.97043 A42 2.19829 0.00027 0.00000 0.00063 0.00062 2.19891 A43 1.86865 -0.00078 0.00000 -0.00263 -0.00261 1.86605 A44 1.58929 0.00063 0.00000 -0.00374 -0.00380 1.58549 A45 1.73253 0.00070 0.00000 -0.00962 -0.00963 1.72290 A46 2.10699 0.00039 0.00000 0.00033 0.00031 2.10730 A47 1.31374 -0.00026 0.00000 0.00240 0.00238 1.31612 A48 0.92304 -0.00033 0.00000 0.00516 0.00518 0.92822 A49 2.31378 0.00007 0.00000 0.00554 0.00558 2.31937 A50 2.54084 0.00014 0.00000 0.01240 0.01238 2.55322 A51 2.35487 0.00003 0.00000 -0.00171 -0.00167 2.35321 A52 1.90078 0.00050 0.00000 0.00198 0.00188 1.90266 A53 2.02752 -0.00053 0.00000 -0.00030 -0.00026 2.02726 A54 2.35007 0.00047 0.00000 0.00239 0.00243 2.35250 A55 1.89994 0.00103 0.00000 0.00245 0.00236 1.90230 A56 2.03310 -0.00150 0.00000 -0.00493 -0.00490 2.02821 A57 1.88437 0.00005 0.00000 0.00094 0.00087 1.88524 A58 1.88110 0.00028 0.00000 -0.00807 -0.00778 1.87332 A59 1.92056 -0.00018 0.00000 -0.00013 -0.00013 1.92043 A60 1.98349 -0.00057 0.00000 -0.00230 -0.00249 1.98100 A61 2.75815 0.00030 0.00000 0.00018 -0.00089 2.75726 A62 1.56772 -0.00063 0.00000 -0.01095 -0.01101 1.55671 A63 1.84833 -0.00022 0.00000 0.00506 0.00504 1.85336 A64 1.91103 0.00026 0.00000 -0.00511 -0.00544 1.90559 A65 1.91417 0.00046 0.00000 0.01068 0.01081 1.92498 A66 1.98148 -0.00043 0.00000 -0.00271 -0.00277 1.97871 A67 1.86805 0.00016 0.00000 -0.00445 -0.00442 1.86364 A68 1.92410 0.00001 0.00000 0.00086 0.00084 1.92494 A69 1.53521 -0.00060 0.00000 0.00753 0.00743 1.54265 A70 2.75057 0.00022 0.00000 -0.00970 -0.00964 2.74094 A71 1.90295 0.00038 0.00000 -0.00621 -0.00637 1.89658 A72 1.92145 0.00011 0.00000 0.00638 0.00645 1.92790 A73 1.86105 -0.00020 0.00000 0.00626 0.00634 1.86739 D1 0.00487 0.00005 0.00000 -0.00287 -0.00288 0.00199 D2 -2.96548 0.00017 0.00000 -0.00386 -0.00388 -2.96935 D3 2.97718 -0.00010 0.00000 -0.00344 -0.00345 2.97373 D4 0.00683 0.00003 0.00000 -0.00443 -0.00445 0.00239 D5 0.01346 0.00016 0.00000 -0.00055 -0.00056 0.01290 D6 1.81581 0.00024 0.00000 -0.00301 -0.00296 1.81285 D7 -2.70482 -0.00028 0.00000 -0.00094 -0.00101 -2.70583 D8 -2.95825 0.00033 0.00000 0.00001 0.00001 -2.95824 D9 -1.15589 0.00040 0.00000 -0.00245 -0.00240 -1.15829 D10 0.60666 -0.00012 0.00000 -0.00038 -0.00045 0.60621 D11 2.94238 -0.00019 0.00000 -0.00188 -0.00189 2.94049 D12 1.13697 -0.00030 0.00000 0.00259 0.00255 1.13952 D13 -0.58963 0.00007 0.00000 -0.00476 -0.00474 -0.59437 D14 -0.02742 -0.00005 0.00000 -0.00285 -0.00285 -0.03027 D15 -1.83282 -0.00016 0.00000 0.00162 0.00158 -1.83125 D16 2.72376 0.00021 0.00000 -0.00572 -0.00571 2.71805 D17 3.06922 -0.00032 0.00000 0.00924 0.00924 3.07846 D18 -0.99183 0.00023 0.00000 0.01300 0.01294 -0.97889 D19 0.95388 -0.00047 0.00000 0.00662 0.00662 0.96050 D20 -2.52617 -0.00031 0.00000 -0.00750 -0.00740 -2.53357 D21 -1.58907 -0.00049 0.00000 0.03195 0.03209 -1.55698 D22 2.68631 -0.00028 0.00000 0.03047 0.03047 2.71678 D23 0.53206 -0.00033 0.00000 0.01824 0.01819 0.55025 D24 1.17539 -0.00014 0.00000 0.02960 0.02975 1.20514 D25 -0.83242 0.00007 0.00000 0.02813 0.02813 -0.80428 D26 -2.98667 0.00003 0.00000 0.01590 0.01586 -2.97082 D27 1.01282 -0.00019 0.00000 0.01739 0.01737 1.03018 D28 -3.04710 0.00016 0.00000 0.01690 0.01685 -3.03025 D29 -0.93658 0.00051 0.00000 0.01677 0.01668 -0.91990 D30 2.53595 0.00032 0.00000 0.00185 0.00187 2.53781 D31 -0.61394 0.00032 0.00000 0.01623 0.01626 -0.59767 D32 1.48666 0.00064 0.00000 0.00378 0.00368 1.49034 D33 -2.77902 0.00049 0.00000 0.00916 0.00916 -2.76985 D34 2.93524 -0.00021 0.00000 0.01551 0.01550 2.95074 D35 -1.24735 0.00010 0.00000 0.00306 0.00292 -1.24443 D36 0.77015 -0.00004 0.00000 0.00844 0.00840 0.77856 D37 -0.01051 0.00012 0.00000 -0.01722 -0.01723 -0.02774 D38 -0.00901 0.00019 0.00000 -0.02586 -0.02586 -0.03488 D39 -1.77575 -0.00027 0.00000 -0.01374 -0.01367 -1.78943 D40 1.85482 -0.00008 0.00000 -0.01020 -0.01015 1.84467 D41 -0.51039 -0.00017 0.00000 -0.01369 -0.01369 -0.52408 D42 -0.89545 -0.00023 0.00000 -0.01506 -0.01501 -0.91046 D43 -0.02526 0.00003 0.00000 -0.02512 -0.02514 -0.05040 D44 -0.02376 0.00011 0.00000 -0.03376 -0.03377 -0.05753 D45 -1.79050 -0.00035 0.00000 -0.02163 -0.02158 -1.81209 D46 1.84007 -0.00016 0.00000 -0.01809 -0.01806 1.82201 D47 -0.52514 -0.00026 0.00000 -0.02159 -0.02160 -0.54673 D48 -0.91020 -0.00031 0.00000 -0.02295 -0.02292 -0.93312 D49 1.75255 0.00043 0.00000 -0.01203 -0.01210 1.74045 D50 1.75405 0.00051 0.00000 -0.02067 -0.02073 1.73331 D51 -0.01269 0.00005 0.00000 -0.00855 -0.00855 -0.02124 D52 -2.66531 0.00024 0.00000 -0.00501 -0.00502 -2.67033 D53 1.25267 0.00014 0.00000 -0.00850 -0.00856 1.24411 D54 0.86761 0.00009 0.00000 -0.00987 -0.00988 0.85773 D55 -1.86343 0.00020 0.00000 -0.00736 -0.00744 -1.87086 D56 -1.86193 0.00027 0.00000 -0.01600 -0.01607 -1.87800 D57 2.65451 -0.00019 0.00000 -0.00388 -0.00388 2.65063 D58 0.00190 0.00001 0.00000 -0.00034 -0.00036 0.00154 D59 -2.36331 -0.00009 0.00000 -0.00383 -0.00389 -2.36720 D60 -2.74837 -0.00015 0.00000 -0.00519 -0.00522 -2.75358 D61 0.50373 0.00033 0.00000 -0.01494 -0.01499 0.48874 D62 0.50522 0.00040 0.00000 -0.02358 -0.02363 0.48160 D63 -1.26152 -0.00006 0.00000 -0.01146 -0.01144 -1.27296 D64 2.36906 0.00014 0.00000 -0.00792 -0.00792 2.36114 D65 0.00385 0.00004 0.00000 -0.01141 -0.01145 -0.00760 D66 -0.38121 -0.00002 0.00000 -0.01277 -0.01277 -0.39399 D67 0.90188 0.00020 0.00000 -0.02223 -0.02241 0.87947 D68 0.90338 0.00027 0.00000 -0.03087 -0.03105 0.87233 D69 -0.86336 -0.00018 0.00000 -0.01875 -0.01886 -0.88222 D70 2.76721 0.00001 0.00000 -0.01521 -0.01534 2.75187 D71 0.40201 -0.00009 0.00000 -0.01870 -0.01887 0.38313 D72 0.01694 -0.00015 0.00000 -0.02007 -0.02020 -0.00325 D73 1.20946 -0.00017 0.00000 0.02287 0.02280 1.23226 D74 -1.93769 -0.00027 0.00000 0.01598 0.01589 -1.92180 D75 0.80702 -0.00017 0.00000 0.02314 0.02309 0.83011 D76 -2.34013 -0.00027 0.00000 0.01624 0.01618 -2.32395 D77 -0.43227 0.00006 0.00000 0.02369 0.02367 -0.40860 D78 2.70375 -0.00004 0.00000 0.01680 0.01677 2.72052 D79 -3.12761 0.00016 0.00000 0.01923 0.01924 -3.10837 D80 0.00842 0.00006 0.00000 0.01234 0.01234 0.02075 D81 1.26633 0.00004 0.00000 0.01727 0.01724 1.28357 D82 -1.88082 -0.00006 0.00000 0.01037 0.01034 -1.87049 D83 0.72430 0.00009 0.00000 0.02220 0.02234 0.74664 D84 -2.42285 -0.00001 0.00000 0.01531 0.01543 -2.40742 D85 -0.03478 0.00036 0.00000 0.09618 0.09620 0.06142 D86 2.62117 -0.00018 0.00000 0.01132 0.01131 2.63248 D87 1.40181 0.00011 0.00000 0.10509 0.10514 1.50695 D88 -2.22542 -0.00043 0.00000 0.02023 0.02024 -2.20518 D89 -2.66292 0.00048 0.00000 0.10555 0.10557 -2.55736 D90 -0.00697 -0.00006 0.00000 0.02069 0.02067 0.01370 D91 -0.65855 0.00000 0.00000 0.10455 0.10457 -0.55398 D92 1.99741 -0.00054 0.00000 0.01969 0.01967 2.01708 D93 -1.20881 0.00021 0.00000 -0.01510 -0.01510 -1.22391 D94 1.94613 0.00027 0.00000 -0.00672 -0.00673 1.93940 D95 -0.79993 0.00021 0.00000 -0.01200 -0.01204 -0.81197 D96 2.35501 0.00028 0.00000 -0.00361 -0.00367 2.35134 D97 3.11663 -0.00015 0.00000 -0.02018 -0.02013 3.09650 D98 -0.01161 -0.00008 0.00000 -0.01179 -0.01176 -0.02337 D99 0.43322 0.00005 0.00000 -0.01702 -0.01700 0.41622 D100 -2.69502 0.00011 0.00000 -0.00864 -0.00863 -2.70365 D101 -1.28239 0.00000 0.00000 -0.02513 -0.02514 -1.30753 D102 1.87255 0.00007 0.00000 -0.01674 -0.01677 1.85578 D103 -0.75373 0.00010 0.00000 -0.02723 -0.02730 -0.78103 D104 2.40121 0.00017 0.00000 -0.01885 -0.01893 2.38228 D105 -2.66597 0.00006 0.00000 0.00665 0.00676 -2.65921 D106 -0.21672 -0.00008 0.00000 -0.01701 -0.01688 -0.23359 D107 -0.00691 -0.00006 0.00000 0.02050 0.02051 0.01360 D108 2.44235 -0.00020 0.00000 -0.00316 -0.00313 2.43922 D109 2.21027 0.00008 0.00000 0.02191 0.02194 2.23222 D110 -1.62365 -0.00007 0.00000 -0.00174 -0.00170 -1.62535 D111 -2.00626 0.00039 0.00000 0.02563 0.02567 -1.98058 D112 0.44300 0.00025 0.00000 0.00197 0.00203 0.44503 D113 -0.01569 -0.00011 0.00000 -0.01974 -0.01974 -0.03544 D114 3.12151 -0.00019 0.00000 -0.02519 -0.02521 3.09630 D115 0.01687 0.00012 0.00000 0.01953 0.01952 0.03639 D116 -3.11412 0.00016 0.00000 0.02614 0.02609 -3.08802 D117 0.05394 -0.00008 0.00000 -0.02334 -0.02329 0.03065 D118 0.85450 -0.00021 0.00000 -0.02498 -0.02495 0.82954 D119 -2.02681 -0.00027 0.00000 -0.01168 -0.01163 -2.03844 D120 2.22046 -0.00031 0.00000 -0.01926 -0.01923 2.20123 D121 -0.79697 0.00015 0.00000 -0.00900 -0.00895 -0.80592 D122 0.00358 0.00003 0.00000 -0.01064 -0.01061 -0.00703 D123 -2.87772 -0.00004 0.00000 0.00265 0.00271 -2.87501 D124 1.36955 -0.00007 0.00000 -0.00492 -0.00489 1.36466 D125 2.15829 0.00008 0.00000 -0.03888 -0.03870 2.11959 D126 2.95885 -0.00004 0.00000 -0.04052 -0.04036 2.91849 D127 0.07755 -0.00011 0.00000 -0.02723 -0.02704 0.05050 D128 -1.95837 -0.00014 0.00000 -0.03481 -0.03465 -1.99301 D129 -2.10380 0.00021 0.00000 -0.02966 -0.02962 -2.13341 D130 -1.30324 0.00009 0.00000 -0.03130 -0.03128 -1.33452 D131 2.09864 0.00003 0.00000 -0.01801 -0.01796 2.08068 D132 0.06272 -0.00001 0.00000 -0.02558 -0.02556 0.03716 Item Value Threshold Converged? Maximum Force 0.004452 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.063283 0.001800 NO RMS Displacement 0.012612 0.001200 NO Predicted change in Energy=-4.062934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025245 0.758266 -0.361724 2 1 0 1.463101 1.322112 -1.199307 3 6 0 1.092880 -0.636072 -0.335748 4 1 0 1.586709 -1.184500 -1.152346 5 6 0 0.348688 -1.313876 0.628414 6 1 0 0.226469 -2.407204 0.561501 7 6 0 0.217894 1.393871 0.581947 8 1 0 0.001724 2.470461 0.487457 9 6 0 -1.615142 -0.755673 -0.106569 10 1 0 -2.056556 -1.387119 0.667499 11 6 0 -1.659070 0.651359 -0.153275 12 1 0 -2.157441 1.303076 0.569770 13 6 0 -1.487268 -1.234036 -1.509361 14 6 0 -1.560260 1.040758 -1.587809 15 8 0 -1.587794 2.098830 -2.195330 16 8 0 -1.436482 -2.330567 -2.043464 17 8 0 -1.428725 -0.121480 -2.369769 18 6 0 0.145474 -0.706501 1.975040 19 1 0 1.002151 -1.039272 2.625952 20 1 0 -0.784943 -1.120032 2.446818 21 6 0 0.095141 0.816465 1.953517 22 1 0 0.962215 1.214389 2.552691 23 1 0 -0.841255 1.184659 2.447985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100538 0.000000 3 C 1.396219 2.171931 0.000000 4 H 2.171328 2.510098 1.100669 0.000000 5 C 2.394134 3.395720 1.393861 2.172680 0.000000 6 H 3.392726 4.305520 2.166249 2.506497 1.102171 7 C 1.395108 2.174524 2.393415 3.395501 2.711302 8 H 2.168021 2.509880 3.393940 4.308116 3.802822 9 C 3.054303 3.871285 2.720334 3.395496 2.169890 10 H 3.893518 4.817975 3.389621 4.077532 2.406677 11 C 2.694519 3.360364 3.043683 3.860519 2.916210 12 H 3.360653 4.029680 3.891638 4.813769 3.623887 13 C 3.405740 3.915955 2.896912 3.095036 2.819077 14 C 2.875400 3.061177 3.379137 3.878765 3.755001 15 O 3.462253 3.302016 4.257200 4.684607 4.834259 16 O 4.292929 4.739436 3.490743 3.353691 3.370375 17 O 3.290618 3.437528 3.280326 3.421253 3.683763 18 C 2.894825 3.990976 2.498455 3.476519 1.491174 19 H 3.486816 4.518984 2.990396 3.826007 2.119570 20 H 3.833106 4.930720 3.391624 4.310785 2.151578 21 C 2.495761 3.473801 2.888959 3.984347 2.521614 22 H 2.950566 3.786817 3.432835 4.457798 3.235951 23 H 3.400015 4.316444 3.847741 4.946747 3.312020 6 7 8 9 10 6 H 0.000000 7 C 3.801140 0.000000 8 H 4.883401 1.102135 0.000000 9 C 2.562305 2.907682 3.657193 0.000000 10 H 2.502801 3.593654 4.376055 1.092132 0.000000 11 C 3.663464 2.148225 2.545173 1.408492 2.233172 12 H 4.410133 2.377101 2.455923 2.233824 2.693859 13 C 2.932864 3.766569 4.464042 1.487618 2.255270 14 C 4.438510 2.827430 2.964890 2.329001 3.350717 15 O 5.585339 3.386849 3.140386 3.537211 4.535126 16 O 3.091460 4.847802 5.614612 2.502753 2.936648 17 O 4.068974 3.704089 4.114375 2.357758 3.349777 18 C 2.212926 2.521412 3.510934 2.726772 2.649876 19 H 2.595163 3.273103 4.229922 3.794381 3.648593 20 H 2.496835 3.286813 4.165283 2.709571 2.203251 21 C 3.513829 1.493208 2.212185 3.104938 3.337578 22 H 4.197868 2.114252 2.601048 4.194709 4.408489 23 H 4.195275 2.155844 2.491500 3.299930 3.355761 11 12 13 14 15 11 C 0.000000 12 H 1.093573 0.000000 13 C 2.328777 3.347963 0.000000 14 C 1.489725 2.254014 2.277316 0.000000 15 O 2.504045 2.933172 3.404211 1.220392 0.000000 16 O 3.537548 4.533446 1.220748 3.404229 4.434582 17 O 2.358641 3.346831 1.407661 1.406969 2.232826 18 C 3.103206 3.364016 3.883966 4.319298 5.316586 19 H 4.202908 4.438187 4.830730 5.352406 6.308745 20 H 3.265335 3.358350 4.019653 4.642020 5.705715 21 C 2.746469 2.688061 4.324361 3.915565 4.657216 22 H 3.809251 3.697580 5.338073 4.851471 5.461546 23 H 2.778450 2.296532 4.682735 4.101867 4.790971 16 17 18 19 20 16 O 0.000000 17 O 2.233070 0.000000 18 C 4.613952 4.658081 0.000000 19 H 5.423819 5.631050 1.126197 0.000000 20 H 4.696012 4.960955 1.122167 1.797865 0.000000 21 C 5.312771 4.678965 1.523950 2.172234 2.183556 22 H 6.280534 5.633095 2.165771 2.255205 2.917755 23 H 5.734477 5.026120 2.184902 2.894078 2.305380 21 22 23 21 C 0.000000 22 H 1.126575 0.000000 23 H 1.121116 1.806752 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 0.846812 -0.729229 1.419208 2 1 0 0.353197 -1.305888 2.216072 3 6 0 0.840221 0.666667 1.448532 4 1 0 0.342557 1.203599 2.270425 5 6 0 1.290557 1.351410 0.321069 6 1 0 1.124099 2.437407 0.233408 7 6 0 1.307098 -1.359212 0.262669 8 1 0 1.167605 -2.444768 0.133000 9 6 0 -0.279708 0.705973 -1.030264 10 1 0 0.153714 1.347952 -1.800173 11 6 0 -0.279140 -0.702519 -1.028638 12 1 0 0.139237 -1.345858 -1.807725 13 6 0 -1.463727 1.141744 -0.242096 14 6 0 -1.466331 -1.135569 -0.239761 15 8 0 -1.963002 -2.213421 0.044686 16 8 0 -1.954245 2.221151 0.048593 17 8 0 -2.136980 0.003923 0.241227 18 6 0 2.394707 0.782474 -0.504015 19 1 0 3.364105 1.164087 -0.076279 20 1 0 2.336500 1.180970 -1.551427 21 6 0 2.419316 -0.741206 -0.518810 22 1 0 3.381136 -1.090875 -0.047848 23 1 0 2.412838 -1.123045 -1.572877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596332 0.8580307 0.6512348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.7246629816 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=895364. SCF Done: E(RAM1) = -0.513087830567E-01 A.U. after 18 cycles Convg = 0.7059D-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 -0.000379292 0.000147662 0.000367631 2 1 -0.000025675 0.000002908 0.000023251 3 6 -0.000246721 -0.000451134 0.000102393 4 1 -0.000033527 0.000018563 0.000011170 5 6 -0.000883107 0.000595637 0.000061617 6 1 0.000187574 -0.000081192 0.000172205 7 6 0.000302442 -0.000474088 0.000705047 8 1 0.000132282 0.000169261 -0.000151732 9 6 0.002111244 -0.000330602 0.000642825 10 1 -0.000576205 -0.000509154 -0.000446200 11 6 0.000399013 0.001447545 0.001902778 12 1 -0.000618642 -0.000193951 -0.000454905 13 6 -0.000159734 -0.001816835 0.000560440 14 6 -0.000713085 0.001010313 0.000742931 15 8 0.000592217 0.000715451 -0.000025251 16 8 0.000324845 -0.000179164 0.000140293 17 8 -0.000686924 -0.000014605 -0.002135323 18 6 -0.000079287 -0.000179418 -0.000449186 19 1 0.000127358 0.000411462 0.000090712 20 1 -0.000318394 0.000505371 0.000053055 21 6 0.001523549 -0.000722836 -0.002589046 22 1 -0.000812488 0.000403838 0.000810040 23 1 -0.000167445 -0.000475032 -0.000134744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589046 RMS 0.000749967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001824116 RMS 0.000248006 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 23 24 25 39 40 41 42 43 44 45 Eigenvalues --- -0.06469 -0.00033 0.00171 0.00239 0.00465 Eigenvalues --- 0.00653 0.00750 0.00820 0.00934 0.00987 Eigenvalues --- 0.01107 0.01325 0.01462 0.01537 0.01815 Eigenvalues --- 0.01850 0.01978 0.02030 0.02055 0.02267 Eigenvalues --- 0.02465 0.02546 0.02850 0.03139 0.03195 Eigenvalues --- 0.04012 0.04343 0.04599 0.04927 0.05281 Eigenvalues --- 0.05536 0.06479 0.07825 0.09277 0.09617 Eigenvalues --- 0.11238 0.11447 0.11466 0.11619 0.14635 Eigenvalues --- 0.18975 0.20144 0.20862 0.22572 0.25194 Eigenvalues --- 0.25811 0.28080 0.28462 0.28649 0.29675 Eigenvalues --- 0.32215 0.34800 0.35422 0.35829 0.38579 Eigenvalues --- 0.41319 0.41423 0.43088 0.52113 0.54845 Eigenvalues --- 0.60235 0.93442 0.943951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44700 0.40612 0.28612 0.19063 0.16705 R22 D24 R17 D118 D7 1 0.14041 0.13713 0.13423 0.12000 -0.11912 RFO step: Lambda0=6.153879125D-06 Lambda=-4.11686608D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.01546462 RMS(Int)= 0.00024851 Iteration 2 RMS(Cart)= 0.00019964 RMS(Int)= 0.00010524 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07972 -0.00003 0.00000 0.00011 0.00011 2.07982 R2 2.63847 0.00019 0.00000 0.00042 0.00047 2.63894 R3 2.63637 -0.00042 0.00000 -0.00122 -0.00117 2.63520 R4 2.07996 -0.00003 0.00000 0.00005 0.00005 2.08002 R5 2.63402 -0.00041 0.00000 -0.00074 -0.00074 2.63327 R6 2.08280 0.00011 0.00000 0.00024 0.00027 2.08307 R7 4.10050 -0.00035 0.00000 -0.00337 -0.00342 4.09708 R8 2.81791 -0.00034 0.00000 0.00047 0.00055 2.81847 R9 4.84205 -0.00022 0.00000 0.00534 0.00539 4.84745 R10 2.08273 0.00021 0.00000 -0.00024 -0.00016 2.08258 R11 4.05956 -0.00001 0.00000 0.00541 0.00535 4.06490 R12 2.82175 -0.00082 0.00000 -0.00029 -0.00010 2.82165 R13 4.80968 -0.00006 0.00000 0.00941 0.00949 4.81917 R14 2.06383 0.00013 0.00000 -0.00026 -0.00015 2.06368 R15 2.66166 0.00103 0.00000 0.00124 0.00096 2.66262 R16 2.81119 0.00046 0.00000 0.00073 0.00081 2.81200 R17 5.15285 -0.00020 0.00000 -0.00709 -0.00723 5.14562 R18 5.12035 -0.00015 0.00000 -0.03548 -0.03551 5.08484 R19 4.26184 0.00010 0.00000 -0.00484 -0.00498 4.25686 R20 2.06655 -0.00013 0.00000 -0.00054 -0.00054 2.06601 R21 2.81517 0.00032 0.00000 -0.00039 -0.00039 2.81478 R22 5.19007 -0.00028 0.00000 -0.01832 -0.01852 5.17156 R23 5.25051 -0.00034 0.00000 -0.02715 -0.02721 5.22330 R24 2.30688 0.00011 0.00000 -0.00010 -0.00010 2.30678 R25 2.66009 0.00182 0.00000 -0.00251 -0.00245 2.65764 R26 2.30621 0.00062 0.00000 -0.00017 -0.00017 2.30604 R27 2.65879 0.00175 0.00000 -0.00322 -0.00314 2.65565 R28 2.12820 0.00003 0.00000 -0.00049 -0.00049 2.12771 R29 2.12059 0.00011 0.00000 0.00072 0.00086 2.12144 R30 2.87985 -0.00067 0.00000 0.00023 0.00037 2.88022 R31 2.12892 -0.00005 0.00000 -0.00059 -0.00059 2.12833 R32 2.11860 0.00012 0.00000 0.00118 0.00144 2.12004 A1 2.10196 0.00000 0.00000 -0.00078 -0.00078 2.10118 A2 2.10786 -0.00005 0.00000 -0.00004 -0.00003 2.10783 A3 2.06057 0.00005 0.00000 0.00107 0.00105 2.06163 A4 2.10079 0.00006 0.00000 -0.00041 -0.00038 2.10041 A5 2.06307 -0.00008 0.00000 0.00074 0.00067 2.06374 A6 2.10649 0.00003 0.00000 -0.00023 -0.00019 2.10630 A7 2.09392 -0.00007 0.00000 -0.00029 -0.00029 2.09362 A8 1.69493 0.00001 0.00000 -0.00631 -0.00634 1.68859 A9 2.09366 -0.00017 0.00000 0.00412 0.00419 2.09784 A10 2.03058 0.00019 0.00000 -0.00237 -0.00242 2.02817 A11 2.09503 -0.00003 0.00000 -0.00102 -0.00105 2.09398 A12 1.68772 -0.00005 0.00000 0.00139 0.00137 1.68908 A13 2.08600 -0.00010 0.00000 0.00252 0.00254 2.08855 A14 2.02679 0.00015 0.00000 0.00101 0.00102 2.02781 A15 1.54778 0.00003 0.00000 0.00240 0.00238 1.55016 A16 1.87176 -0.00009 0.00000 -0.00303 -0.00319 1.86857 A17 1.73036 0.00006 0.00000 0.01852 0.01869 1.74905 A18 0.88784 0.00003 0.00000 0.00478 0.00483 0.89268 A19 1.30055 -0.00005 0.00000 -0.00687 -0.00677 1.29378 A20 2.31168 -0.00004 0.00000 -0.00320 -0.00357 2.30811 A21 1.54761 -0.00005 0.00000 0.02644 0.02654 1.57416 A22 0.86125 0.00004 0.00000 -0.00019 -0.00018 0.86107 A23 0.98533 0.00016 0.00000 0.00439 0.00443 0.98975 A24 2.19997 0.00009 0.00000 -0.00140 -0.00136 2.19860 A25 2.11434 -0.00036 0.00000 -0.00454 -0.00479 2.10955 A26 1.29774 0.00024 0.00000 0.01386 0.01384 1.31158 A27 0.89973 0.00027 0.00000 0.01609 0.01626 0.91598 A28 1.86778 0.00025 0.00000 -0.00213 -0.00206 1.86572 A29 1.59824 -0.00018 0.00000 -0.01523 -0.01529 1.58295 A30 1.74684 -0.00032 0.00000 -0.02486 -0.02495 1.72189 A31 2.30523 0.00000 0.00000 0.01851 0.01855 2.32378 A32 2.53054 0.00011 0.00000 0.03170 0.03176 2.56230 A33 1.88250 -0.00021 0.00000 0.00422 0.00403 1.88653 A34 1.53670 0.00017 0.00000 0.00357 0.00357 1.54027 A35 1.75307 0.00006 0.00000 -0.00862 -0.00843 1.74464 A36 0.87116 -0.00004 0.00000 0.00326 0.00332 0.87448 A37 2.32579 -0.00015 0.00000 0.00325 0.00285 2.32864 A38 1.27132 0.00015 0.00000 0.01298 0.01303 1.28435 A39 1.58311 -0.00005 0.00000 -0.01786 -0.01768 1.56543 A40 0.85945 -0.00005 0.00000 0.00146 0.00152 0.86096 A41 0.97043 0.00006 0.00000 0.00104 0.00107 0.97150 A42 2.19891 -0.00004 0.00000 0.00066 0.00070 2.19962 A43 1.86605 0.00019 0.00000 0.00032 0.00038 1.86643 A44 1.58549 -0.00015 0.00000 0.01525 0.01523 1.60072 A45 1.72290 -0.00022 0.00000 0.02503 0.02510 1.74800 A46 2.10730 -0.00018 0.00000 -0.00109 -0.00121 2.10609 A47 1.31612 0.00024 0.00000 -0.01117 -0.01120 1.30492 A48 0.92822 0.00022 0.00000 -0.01707 -0.01704 0.91118 A49 2.31937 -0.00009 0.00000 -0.00347 -0.00348 2.31589 A50 2.55322 0.00000 0.00000 -0.01760 -0.01788 2.53534 A51 2.35321 -0.00014 0.00000 -0.00072 -0.00066 2.35255 A52 1.90266 -0.00013 0.00000 0.00121 0.00108 1.90373 A53 2.02726 0.00027 0.00000 -0.00047 -0.00040 2.02686 A54 2.35250 -0.00030 0.00000 0.00110 0.00113 2.35363 A55 1.90230 -0.00001 0.00000 0.00032 0.00024 1.90254 A56 2.02821 0.00031 0.00000 -0.00131 -0.00127 2.02693 A57 1.88524 -0.00029 0.00000 0.00072 0.00072 1.88596 A58 1.87332 0.00018 0.00000 0.00464 0.00477 1.87809 A59 1.92043 0.00013 0.00000 -0.00333 -0.00333 1.91710 A60 1.98100 0.00013 0.00000 0.00230 0.00216 1.98316 A61 2.75726 0.00015 0.00000 -0.00166 -0.00193 2.75533 A62 1.55671 0.00015 0.00000 0.01037 0.01023 1.56694 A63 1.85336 0.00014 0.00000 -0.00221 -0.00233 1.85103 A64 1.90559 -0.00029 0.00000 0.00078 0.00083 1.90643 A65 1.92498 -0.00028 0.00000 -0.00224 -0.00219 1.92280 A66 1.97871 0.00021 0.00000 -0.00123 -0.00131 1.97740 A67 1.86364 0.00013 0.00000 0.00382 0.00386 1.86749 A68 1.92494 0.00017 0.00000 -0.00311 -0.00315 1.92179 A69 1.54265 0.00017 0.00000 -0.01000 -0.01015 1.53249 A70 2.74094 0.00016 0.00000 0.01068 0.01075 2.75169 A71 1.89658 -0.00019 0.00000 0.00537 0.00536 1.90195 A72 1.92790 -0.00034 0.00000 -0.00150 -0.00145 1.92645 A73 1.86739 0.00003 0.00000 -0.00312 -0.00310 1.86429 D1 0.00199 0.00005 0.00000 0.00330 0.00330 0.00528 D2 -2.96935 -0.00007 0.00000 0.00265 0.00269 -2.96666 D3 2.97373 0.00012 0.00000 0.00496 0.00490 2.97863 D4 0.00239 0.00000 0.00000 0.00430 0.00430 0.00668 D5 0.01290 0.00006 0.00000 0.00113 0.00115 0.01405 D6 1.81285 -0.00009 0.00000 0.00489 0.00495 1.81781 D7 -2.70583 -0.00001 0.00000 -0.00582 -0.00587 -2.71170 D8 -2.95824 -0.00002 0.00000 -0.00046 -0.00039 -2.95863 D9 -1.15829 -0.00017 0.00000 0.00330 0.00342 -1.15487 D10 0.60621 -0.00008 0.00000 -0.00741 -0.00741 0.59880 D11 2.94049 0.00024 0.00000 0.00722 0.00714 2.94763 D12 1.13952 0.00023 0.00000 0.00563 0.00550 1.14502 D13 -0.59437 0.00011 0.00000 0.01092 0.01090 -0.58347 D14 -0.03027 0.00012 0.00000 0.00658 0.00655 -0.02372 D15 -1.83125 0.00011 0.00000 0.00499 0.00491 -1.82633 D16 2.71805 -0.00001 0.00000 0.01028 0.01032 2.72837 D17 3.07846 -0.00022 0.00000 -0.02707 -0.02703 3.05143 D18 -0.97889 -0.00013 0.00000 -0.02830 -0.02826 -1.00716 D19 0.96050 0.00014 0.00000 -0.02419 -0.02405 0.93645 D20 -2.53357 0.00022 0.00000 0.00071 0.00068 -2.53289 D21 -1.55698 0.00017 0.00000 -0.02711 -0.02721 -1.58420 D22 2.71678 -0.00016 0.00000 -0.02532 -0.02535 2.69144 D23 0.55025 0.00001 0.00000 -0.02149 -0.02149 0.52876 D24 1.20514 -0.00001 0.00000 -0.02315 -0.02319 1.18194 D25 -0.80428 -0.00034 0.00000 -0.02137 -0.02132 -0.82561 D26 -2.97082 -0.00017 0.00000 -0.01753 -0.01747 -2.98828 D27 1.03018 0.00001 0.00000 -0.02821 -0.02826 1.00192 D28 -3.03025 -0.00001 0.00000 -0.02529 -0.02530 -3.05555 D29 -0.91990 -0.00015 0.00000 -0.02632 -0.02644 -0.94634 D30 2.53781 -0.00012 0.00000 0.00342 0.00352 2.54133 D31 -0.59767 0.00008 0.00000 -0.00389 -0.00387 -0.60155 D32 1.49034 0.00006 0.00000 0.00459 0.00459 1.49494 D33 -2.76985 0.00025 0.00000 0.00143 0.00144 -2.76841 D34 2.95074 0.00006 0.00000 -0.01007 -0.01013 2.94061 D35 -1.24443 0.00004 0.00000 -0.00159 -0.00166 -1.24609 D36 0.77856 0.00023 0.00000 -0.00475 -0.00481 0.77374 D37 -0.02774 0.00003 0.00000 0.03173 0.03175 0.00401 D38 -0.03488 0.00006 0.00000 0.04842 0.04848 0.01361 D39 -1.78943 0.00000 0.00000 0.02331 0.02344 -1.76599 D40 1.84467 0.00009 0.00000 0.02388 0.02406 1.86872 D41 -0.52408 0.00020 0.00000 0.02071 0.02076 -0.50332 D42 -0.91046 0.00013 0.00000 0.02129 0.02134 -0.88912 D43 -0.05040 0.00007 0.00000 0.04776 0.04769 -0.00271 D44 -0.05753 0.00010 0.00000 0.06445 0.06442 0.00689 D45 -1.81209 0.00003 0.00000 0.03935 0.03938 -1.77270 D46 1.82201 0.00013 0.00000 0.03992 0.04000 1.86201 D47 -0.54673 0.00023 0.00000 0.03674 0.03670 -0.51003 D48 -0.93312 0.00016 0.00000 0.03733 0.03729 -0.89583 D49 1.74045 0.00004 0.00000 0.03182 0.03170 1.77215 D50 1.73331 0.00008 0.00000 0.04850 0.04843 1.78175 D51 -0.02124 0.00001 0.00000 0.02340 0.02339 0.00215 D52 -2.67033 0.00011 0.00000 0.02397 0.02401 -2.64632 D53 1.24411 0.00021 0.00000 0.02080 0.02071 1.26482 D54 0.85773 0.00014 0.00000 0.02138 0.02130 0.87902 D55 -1.87086 -0.00010 0.00000 0.01304 0.01290 -1.85796 D56 -1.87800 -0.00007 0.00000 0.02973 0.02964 -1.84836 D57 2.65063 -0.00013 0.00000 0.00463 0.00460 2.65523 D58 0.00154 -0.00004 0.00000 0.00519 0.00522 0.00676 D59 -2.36720 0.00007 0.00000 0.00202 0.00192 -2.36528 D60 -2.75358 0.00000 0.00000 0.00260 0.00250 -2.75108 D61 0.48874 -0.00010 0.00000 0.02566 0.02562 0.51436 D62 0.48160 -0.00007 0.00000 0.04235 0.04236 0.52396 D63 -1.27296 -0.00013 0.00000 0.01725 0.01732 -1.25564 D64 2.36114 -0.00004 0.00000 0.01781 0.01794 2.37908 D65 -0.00760 0.00007 0.00000 0.01464 0.01464 0.00704 D66 -0.39399 0.00000 0.00000 0.01522 0.01522 -0.37876 D67 0.87947 -0.00001 0.00000 0.03045 0.03035 0.90982 D68 0.87233 0.00002 0.00000 0.04714 0.04709 0.91942 D69 -0.88222 -0.00005 0.00000 0.02204 0.02205 -0.86017 D70 2.75187 0.00005 0.00000 0.02261 0.02266 2.77454 D71 0.38313 0.00015 0.00000 0.01943 0.01937 0.40250 D72 -0.00325 0.00008 0.00000 0.02002 0.01995 0.01670 D73 1.23226 -0.00007 0.00000 -0.01628 -0.01631 1.21595 D74 -1.92180 -0.00011 0.00000 -0.01432 -0.01436 -1.93616 D75 0.83011 -0.00007 0.00000 -0.01964 -0.01967 0.81044 D76 -2.32395 -0.00011 0.00000 -0.01769 -0.01772 -2.34167 D77 -0.40860 -0.00007 0.00000 -0.02963 -0.02961 -0.43821 D78 2.72052 -0.00011 0.00000 -0.02767 -0.02765 2.69287 D79 -3.10837 -0.00007 0.00000 -0.01295 -0.01304 -3.12141 D80 0.02075 -0.00010 0.00000 -0.01099 -0.01109 0.00967 D81 1.28357 -0.00006 0.00000 0.00038 0.00051 1.28408 D82 -1.87049 -0.00010 0.00000 0.00234 0.00246 -1.86803 D83 0.74664 -0.00006 0.00000 -0.00648 -0.00636 0.74027 D84 -2.40742 -0.00009 0.00000 -0.00453 -0.00441 -2.41184 D85 0.06142 0.00014 0.00000 -0.05145 -0.05142 0.01000 D86 2.63248 0.00004 0.00000 -0.00693 -0.00694 2.62554 D87 1.50695 -0.00013 0.00000 -0.07206 -0.07186 1.43509 D88 -2.20518 -0.00023 0.00000 -0.02753 -0.02738 -2.23256 D89 -2.55736 -0.00002 0.00000 -0.07096 -0.07081 -2.62816 D90 0.01370 -0.00012 0.00000 -0.02644 -0.02633 -0.01263 D91 -0.55398 0.00015 0.00000 -0.08105 -0.08117 -0.63515 D92 2.01708 0.00005 0.00000 -0.03653 -0.03670 1.98038 D93 -1.22391 0.00006 0.00000 0.01063 0.01064 -1.21327 D94 1.93940 0.00002 0.00000 0.00343 0.00338 1.94278 D95 -0.81197 0.00008 0.00000 0.00502 0.00495 -0.80701 D96 2.35134 0.00004 0.00000 -0.00217 -0.00231 2.34904 D97 3.09650 0.00021 0.00000 0.00940 0.00952 3.10602 D98 -0.02337 0.00017 0.00000 0.00221 0.00225 -0.02112 D99 0.41622 0.00026 0.00000 0.00936 0.00948 0.42570 D100 -2.70365 0.00022 0.00000 0.00217 0.00222 -2.70143 D101 -1.30753 0.00013 0.00000 0.03044 0.03059 -1.27694 D102 1.85578 0.00010 0.00000 0.02325 0.02333 1.87911 D103 -0.78103 0.00010 0.00000 0.04254 0.04208 -0.73894 D104 2.38228 0.00006 0.00000 0.03535 0.03482 2.41710 D105 -2.65921 -0.00015 0.00000 -0.00204 -0.00198 -2.66119 D106 -0.23359 0.00018 0.00000 0.01071 0.01078 -0.22281 D107 0.01360 -0.00012 0.00000 -0.02621 -0.02618 -0.01258 D108 2.43922 0.00022 0.00000 -0.01346 -0.01343 2.42579 D109 2.23222 -0.00016 0.00000 -0.02832 -0.02833 2.20389 D110 -1.62535 0.00018 0.00000 -0.01558 -0.01558 -1.64093 D111 -1.98058 -0.00020 0.00000 -0.04080 -0.04084 -2.02142 D112 0.44503 0.00014 0.00000 -0.02805 -0.02809 0.41695 D113 -0.03544 0.00022 0.00000 0.01233 0.01247 -0.02297 D114 3.09630 0.00019 0.00000 0.01387 0.01401 3.11031 D115 0.03639 -0.00024 0.00000 -0.00910 -0.00921 0.02718 D116 -3.08802 -0.00027 0.00000 -0.01482 -0.01498 -3.10300 D117 0.03065 -0.00005 0.00000 0.01684 0.01684 0.04749 D118 0.82954 0.00001 0.00000 0.01987 0.01984 0.84939 D119 -2.03844 -0.00022 0.00000 0.00919 0.00918 -2.02926 D120 2.20123 0.00006 0.00000 0.01064 0.01059 2.21182 D121 -0.80592 -0.00001 0.00000 0.01050 0.01053 -0.79539 D122 -0.00703 0.00006 0.00000 0.01353 0.01353 0.00651 D123 -2.87501 -0.00017 0.00000 0.00285 0.00287 -2.87214 D124 1.36466 0.00010 0.00000 0.00430 0.00428 1.36893 D125 2.11959 0.00006 0.00000 0.02477 0.02490 2.14449 D126 2.91849 0.00013 0.00000 0.02779 0.02790 2.94639 D127 0.05050 -0.00011 0.00000 0.01712 0.01724 0.06774 D128 -1.99301 0.00017 0.00000 0.01857 0.01865 -1.97437 D129 -2.13341 -0.00011 0.00000 0.02127 0.02132 -2.11209 D130 -1.33452 -0.00004 0.00000 0.02430 0.02432 -1.31020 D131 2.08068 -0.00027 0.00000 0.01362 0.01366 2.09434 D132 0.03716 0.00001 0.00000 0.01507 0.01507 0.05223 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.063869 0.001800 NO RMS Displacement 0.015493 0.001200 NO Predicted change in Energy=-1.393846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028051 0.746862 -0.370180 2 1 0 1.462517 1.302255 -1.215215 3 6 0 1.096050 -0.647413 -0.331539 4 1 0 1.589327 -1.202810 -1.143787 5 6 0 0.354039 -1.317144 0.639354 6 1 0 0.238218 -2.412036 0.585560 7 6 0 0.226866 1.392219 0.571212 8 1 0 0.011657 2.467947 0.466260 9 6 0 -1.603955 -0.769629 -0.113678 10 1 0 -2.051346 -1.414682 0.645485 11 6 0 -1.657980 0.638091 -0.139901 12 1 0 -2.153199 1.276453 0.596661 13 6 0 -1.480323 -1.224099 -1.525223 14 6 0 -1.577086 1.048933 -1.569351 15 8 0 -1.609966 2.115414 -2.161533 16 8 0 -1.413446 -2.311478 -2.075885 17 8 0 -1.449046 -0.099495 -2.369109 18 6 0 0.137467 -0.696940 1.978354 19 1 0 0.975825 -1.034731 2.649760 20 1 0 -0.806691 -1.096933 2.435351 21 6 0 0.101892 0.826475 1.947376 22 1 0 0.967713 1.225249 2.547210 23 1 0 -0.833831 1.205406 2.436707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100594 0.000000 3 C 1.396467 2.171725 0.000000 4 H 2.171341 2.509290 1.100697 0.000000 5 C 2.394488 3.395497 1.393468 2.172234 0.000000 6 H 3.393511 4.305538 2.165835 2.505666 1.102315 7 C 1.394490 2.173994 2.393854 3.395835 2.713201 8 H 2.166753 2.508225 3.393797 4.307639 3.804484 9 C 3.048441 3.861261 2.711536 3.383167 2.168080 10 H 3.896990 4.815723 3.383693 4.062128 2.407369 11 C 2.698077 3.366737 3.045313 3.865450 2.911769 12 H 3.366838 4.044374 3.888500 4.814811 3.607604 13 C 3.392750 3.890871 2.897438 3.093331 2.838826 14 C 2.883747 3.070631 3.399327 3.908660 3.769077 15 O 3.470016 3.316157 4.278389 4.720371 4.846105 16 O 4.268932 4.697977 3.479860 3.333856 3.388986 17 O 3.293637 3.431264 3.305968 3.456940 3.712767 18 C 2.897122 3.993923 2.501388 3.480167 1.491468 19 H 3.506686 4.542732 3.008757 3.846510 2.123231 20 H 3.825815 4.922605 3.387945 4.308403 2.149742 21 C 2.497033 3.475579 2.890354 3.985692 2.523806 22 H 2.956968 3.795604 3.436646 4.461539 3.237325 23 H 3.399336 4.314989 3.849749 4.948852 3.317344 6 7 8 9 10 6 H 0.000000 7 C 3.804299 0.000000 8 H 4.886696 1.102053 0.000000 9 C 2.565158 2.914544 3.664482 0.000000 10 H 2.498081 3.615862 4.400331 1.092053 0.000000 11 C 3.664033 2.151054 2.550195 1.409000 2.232811 12 H 4.395901 2.383014 2.474523 2.234436 2.693505 13 C 2.969845 3.762267 4.452327 1.488048 2.252634 14 C 4.462877 2.820302 2.946425 2.329565 3.346613 15 O 5.608931 3.371181 3.107931 3.537968 4.531638 16 O 3.133910 4.838917 5.597886 2.502768 2.935475 17 O 4.113973 3.698565 4.094476 2.357975 3.343689 18 C 2.211692 2.520441 3.509810 2.722946 2.661315 19 H 2.588814 3.281979 4.238637 3.789741 3.650376 20 H 2.498611 3.277061 4.153959 2.690781 2.203123 21 C 3.515833 1.493154 2.212753 3.115350 3.369590 22 H 4.196437 2.116908 2.605512 4.203968 4.438526 23 H 4.202609 2.154077 2.488277 3.316372 3.399365 11 12 13 14 15 11 C 0.000000 12 H 1.093285 0.000000 13 C 2.327752 3.347823 0.000000 14 C 1.489517 2.252838 2.275519 0.000000 15 O 2.504353 2.933699 3.402066 1.220305 0.000000 16 O 3.536635 4.534643 1.220694 3.402310 4.432080 17 O 2.357341 3.344377 1.406363 1.405309 2.230428 18 C 3.081062 3.324230 3.894893 4.309754 5.301087 19 H 4.185388 4.398588 4.847578 5.353495 6.305416 20 H 3.219770 3.290413 4.019464 4.608241 5.665312 21 C 2.736670 2.666898 4.332112 3.903309 4.634107 22 H 3.802576 3.680673 5.345737 4.842847 5.441423 23 H 2.764051 2.265292 4.692264 4.077428 4.751243 16 17 18 19 20 16 O 0.000000 17 O 2.231618 0.000000 18 C 4.631298 4.666305 0.000000 19 H 5.447057 5.651878 1.125937 0.000000 20 H 4.711106 4.948771 1.122620 1.796443 0.000000 21 C 5.322558 4.679196 1.524145 2.172830 2.182462 22 H 6.288988 5.636122 2.169728 2.262320 2.924646 23 H 5.750471 5.017682 2.184589 2.887639 2.302499 21 22 23 21 C 0.000000 22 H 1.126263 0.000000 23 H 1.121879 1.805039 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 -0.841070 0.695392 1.434881 2 1 0 -0.339079 1.250750 2.241659 3 6 0 -0.849206 -0.701049 1.437518 4 1 0 -0.357705 -1.258459 2.249463 5 6 0 -1.306306 -1.359963 0.297937 6 1 0 -1.156852 -2.447097 0.193528 7 6 0 -1.298972 1.353225 0.293748 8 1 0 -1.147856 2.439586 0.186485 9 6 0 0.281526 -0.708870 -1.026992 10 1 0 -0.135491 -1.351184 -1.805522 11 6 0 0.271456 0.700089 -1.023144 12 1 0 -0.156577 1.342226 -1.797560 13 6 0 1.471624 -1.135048 -0.241928 14 6 0 1.461565 1.140448 -0.243152 15 8 0 1.949209 2.220969 0.046367 16 8 0 1.965127 -2.211073 0.055931 17 8 0 2.145107 0.006604 0.228082 18 6 0 -2.394819 -0.762445 -0.528252 19 1 0 -3.374726 -1.152661 -0.134237 20 1 0 -2.316535 -1.130940 -1.585777 21 6 0 -2.414602 0.761360 -0.502854 22 1 0 -3.376474 1.107255 -0.029960 23 1 0 -2.401427 1.169679 -1.547705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599136 0.8573574 0.6510111 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6972046307 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=895364. SCF Done: E(RAM1) = -0.513866854470E-01 A.U. after 18 cycles Convg = 0.9026D-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 -0.000090935 -0.000018625 0.000448370 2 1 -0.000010758 0.000020931 0.000053111 3 6 -0.000083000 -0.000229894 0.000210914 4 1 -0.000003017 0.000002949 0.000043880 5 6 -0.001126203 0.000710015 0.000177793 6 1 0.000107735 0.000011037 0.000082837 7 6 0.000006156 -0.000640846 0.000873487 8 1 0.000024466 0.000225116 -0.000083479 9 6 0.001379042 0.000458215 0.000654816 10 1 -0.000138358 -0.000645591 -0.000042992 11 6 0.000002923 0.001375819 0.001280705 12 1 -0.000602651 -0.000155002 -0.000310190 13 6 0.000102975 -0.002992119 0.000917645 14 6 -0.000272244 0.001921344 0.001572551 15 8 0.000222543 0.001371509 -0.000076122 16 8 0.000136298 -0.000455451 0.000076105 17 8 -0.000236332 -0.000588489 -0.003522132 18 6 -0.000180417 0.000007708 -0.000098116 19 1 0.000403977 0.000439103 -0.000235135 20 1 -0.000240304 0.000511016 0.000095768 21 6 0.000991441 -0.000745265 -0.002657993 22 1 -0.000505199 0.000042246 0.000554029 23 1 0.000111864 -0.000625723 -0.000015853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522132 RMS 0.000865955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003313821 RMS 0.000375384 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 22 23 24 25 40 41 42 43 44 45 46 Eigenvalues --- -0.06560 -0.00352 0.00031 0.00261 0.00458 Eigenvalues --- 0.00627 0.00755 0.00842 0.00937 0.01007 Eigenvalues --- 0.01199 0.01335 0.01473 0.01541 0.01815 Eigenvalues --- 0.01847 0.01986 0.02046 0.02058 0.02285 Eigenvalues --- 0.02472 0.02562 0.02855 0.03147 0.03204 Eigenvalues --- 0.04080 0.04366 0.04653 0.04958 0.05289 Eigenvalues --- 0.05555 0.06513 0.07838 0.09288 0.09631 Eigenvalues --- 0.11255 0.11452 0.11506 0.11629 0.14698 Eigenvalues --- 0.19001 0.20186 0.21144 0.22687 0.25242 Eigenvalues --- 0.25971 0.28214 0.28546 0.28678 0.29779 Eigenvalues --- 0.32273 0.34833 0.35430 0.35829 0.38800 Eigenvalues --- 0.41322 0.41430 0.43469 0.52138 0.54849 Eigenvalues --- 0.60255 0.93483 0.944851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44352 0.40626 0.28164 0.19268 0.16745 R22 D24 R17 D118 D7 1 0.14319 0.13719 0.13217 0.11923 -0.11587 RFO step: Lambda0=7.818734428D-06 Lambda=-3.59495683D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01538468 RMS(Int)= 0.00037055 Iteration 2 RMS(Cart)= 0.00019693 RMS(Int)= 0.00017057 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 -0.00003 0.00000 -0.00001 -0.00001 2.07981 R2 2.63894 0.00002 0.00000 0.00213 0.00210 2.64104 R3 2.63520 -0.00035 0.00000 -0.00221 -0.00229 2.63291 R4 2.08002 -0.00004 0.00000 -0.00013 -0.00013 2.07988 R5 2.63327 -0.00036 0.00000 -0.00053 -0.00047 2.63280 R6 2.08307 0.00011 0.00000 -0.00026 -0.00026 2.08281 R7 4.09708 -0.00030 0.00000 -0.01473 -0.01492 4.08215 R8 2.81847 -0.00058 0.00000 -0.00252 -0.00217 2.81629 R9 4.84745 -0.00033 0.00000 -0.01770 -0.01739 4.83006 R10 2.08258 0.00030 0.00000 0.00113 0.00121 2.08378 R11 4.06490 0.00003 0.00000 0.02807 0.02776 4.09266 R12 2.82165 -0.00099 0.00000 -0.00675 -0.00645 2.81520 R13 4.81917 -0.00010 0.00000 0.02199 0.02197 4.84114 R14 2.06368 0.00018 0.00000 0.00286 0.00289 2.06658 R15 2.66262 0.00120 0.00000 -0.00270 -0.00298 2.65965 R16 2.81200 0.00079 0.00000 0.00634 0.00637 2.81837 R17 5.14562 -0.00015 0.00000 0.02438 0.02411 5.16973 R18 5.08484 -0.00009 0.00000 0.07422 0.07431 5.15915 R19 4.25686 0.00028 0.00000 -0.00353 -0.00357 4.25329 R20 2.06601 -0.00003 0.00000 -0.00011 -0.00011 2.06590 R21 2.81478 0.00046 0.00000 -0.00180 -0.00181 2.81297 R22 5.17156 -0.00025 0.00000 -0.00604 -0.00628 5.16528 R23 5.22330 -0.00030 0.00000 -0.02045 -0.02047 5.20283 R24 2.30678 0.00038 0.00000 -0.00021 -0.00021 2.30657 R25 2.65764 0.00276 0.00000 0.00990 0.00992 2.66756 R26 2.30604 0.00123 0.00000 0.00133 0.00133 2.30737 R27 2.65565 0.00331 0.00000 0.01419 0.01420 2.66984 R28 2.12771 0.00003 0.00000 0.00126 0.00126 2.12897 R29 2.12144 0.00011 0.00000 -0.00167 -0.00134 2.12010 R30 2.88022 -0.00121 0.00000 -0.00012 0.00018 2.88040 R31 2.12833 -0.00008 0.00000 0.00065 0.00065 2.12898 R32 2.12004 0.00002 0.00000 -0.00107 -0.00098 2.11906 A1 2.10118 0.00006 0.00000 -0.00120 -0.00120 2.09997 A2 2.10783 -0.00003 0.00000 -0.00023 -0.00023 2.10760 A3 2.06163 -0.00001 0.00000 0.00111 0.00109 2.06272 A4 2.10041 0.00009 0.00000 -0.00015 -0.00021 2.10020 A5 2.06374 -0.00010 0.00000 -0.00090 -0.00078 2.06296 A6 2.10630 0.00003 0.00000 0.00080 0.00075 2.10705 A7 2.09362 -0.00009 0.00000 0.00181 0.00160 2.09522 A8 1.68859 0.00012 0.00000 -0.00452 -0.00477 1.68383 A9 2.09784 -0.00023 0.00000 -0.00356 -0.00357 2.09427 A10 2.02817 0.00023 0.00000 -0.00199 -0.00180 2.02636 A11 2.09398 -0.00005 0.00000 0.00148 0.00127 2.09525 A12 1.68908 0.00008 0.00000 0.00312 0.00299 1.69207 A13 2.08855 -0.00022 0.00000 -0.00079 -0.00076 2.08779 A14 2.02781 0.00024 0.00000 0.00350 0.00364 2.03145 A15 1.55016 0.00000 0.00000 -0.01019 -0.01021 1.53995 A16 1.86857 -0.00014 0.00000 0.00426 0.00418 1.87275 A17 1.74905 -0.00001 0.00000 0.00897 0.00911 1.75816 A18 0.89268 -0.00001 0.00000 -0.00801 -0.00803 0.88464 A19 1.29378 -0.00007 0.00000 -0.02297 -0.02282 1.27097 A20 2.30811 -0.00008 0.00000 0.00627 0.00590 2.31401 A21 1.57416 -0.00021 0.00000 0.01670 0.01678 1.59094 A22 0.86107 0.00001 0.00000 -0.00226 -0.00217 0.85890 A23 0.98975 0.00015 0.00000 -0.00561 -0.00557 0.98418 A24 2.19860 0.00006 0.00000 0.00747 0.00744 2.20604 A25 2.10955 -0.00051 0.00000 -0.00996 -0.00997 2.09957 A26 1.31158 0.00021 0.00000 0.01120 0.01118 1.32275 A27 0.91598 0.00027 0.00000 0.01996 0.02006 0.93604 A28 1.86572 0.00049 0.00000 0.00128 0.00132 1.86704 A29 1.58295 -0.00020 0.00000 -0.00840 -0.00831 1.57464 A30 1.72189 -0.00038 0.00000 -0.01907 -0.01885 1.70304 A31 2.32378 -0.00013 0.00000 0.00281 0.00280 2.32657 A32 2.56230 -0.00006 0.00000 0.01283 0.01248 2.57478 A33 1.88653 -0.00029 0.00000 -0.00438 -0.00455 1.88198 A34 1.54027 0.00018 0.00000 0.00700 0.00700 1.54727 A35 1.74464 0.00001 0.00000 -0.01823 -0.01812 1.72652 A36 0.87448 -0.00009 0.00000 0.00244 0.00248 0.87697 A37 2.32864 -0.00020 0.00000 -0.00639 -0.00675 2.32189 A38 1.28435 0.00017 0.00000 0.01654 0.01662 1.30098 A39 1.56543 -0.00017 0.00000 -0.02507 -0.02509 1.54035 A40 0.86096 -0.00004 0.00000 -0.00120 -0.00107 0.85989 A41 0.97150 0.00008 0.00000 0.00275 0.00287 0.97438 A42 2.19962 -0.00013 0.00000 0.00078 0.00082 2.20044 A43 1.86643 0.00041 0.00000 0.00402 0.00407 1.87051 A44 1.60072 -0.00026 0.00000 0.00874 0.00864 1.60937 A45 1.74800 -0.00038 0.00000 0.01483 0.01479 1.76279 A46 2.10609 -0.00026 0.00000 0.00195 0.00178 2.10787 A47 1.30492 0.00029 0.00000 -0.00635 -0.00629 1.29864 A48 0.91118 0.00030 0.00000 -0.00945 -0.00935 0.90183 A49 2.31589 -0.00018 0.00000 -0.01684 -0.01686 2.29903 A50 2.53534 -0.00008 0.00000 -0.02321 -0.02325 2.51209 A51 2.35255 -0.00022 0.00000 -0.00172 -0.00171 2.35083 A52 1.90373 -0.00018 0.00000 -0.00096 -0.00100 1.90274 A53 2.02686 0.00040 0.00000 0.00261 0.00261 2.02947 A54 2.35363 -0.00060 0.00000 -0.00381 -0.00379 2.34984 A55 1.90254 -0.00013 0.00000 -0.00020 -0.00023 1.90231 A56 2.02693 0.00072 0.00000 0.00396 0.00397 2.03091 A57 1.88596 -0.00059 0.00000 -0.00423 -0.00424 1.88171 A58 1.87809 0.00006 0.00000 -0.01200 -0.01170 1.86638 A59 1.91710 0.00019 0.00000 0.01021 0.01024 1.92735 A60 1.98316 0.00014 0.00000 -0.00169 -0.00188 1.98128 A61 2.75533 0.00001 0.00000 -0.01083 -0.01163 2.74371 A62 1.56694 0.00018 0.00000 -0.00296 -0.00317 1.56376 A63 1.85103 0.00017 0.00000 0.01222 0.01278 1.86381 A64 1.90643 -0.00019 0.00000 -0.00554 -0.00645 1.89997 A65 1.92280 -0.00036 0.00000 -0.00254 -0.00241 1.92038 A66 1.97740 0.00034 0.00000 0.00409 0.00407 1.98146 A67 1.86749 0.00008 0.00000 -0.00288 -0.00293 1.86456 A68 1.92179 0.00023 0.00000 0.00597 0.00604 1.92783 A69 1.53249 0.00028 0.00000 0.00233 0.00229 1.53478 A70 2.75169 0.00012 0.00000 0.00860 0.00855 2.76024 A71 1.90195 -0.00028 0.00000 -0.00855 -0.00848 1.89346 A72 1.92645 -0.00045 0.00000 -0.00487 -0.00489 1.92157 A73 1.86429 0.00007 0.00000 0.00629 0.00620 1.87049 D1 0.00528 0.00004 0.00000 -0.00031 -0.00031 0.00497 D2 -2.96666 -0.00008 0.00000 0.00119 0.00120 -2.96546 D3 2.97863 0.00010 0.00000 -0.00253 -0.00259 2.97604 D4 0.00668 -0.00002 0.00000 -0.00102 -0.00108 0.00561 D5 0.01405 0.00004 0.00000 0.00755 0.00758 0.02163 D6 1.81781 -0.00011 0.00000 0.00715 0.00720 1.82501 D7 -2.71170 0.00007 0.00000 -0.00465 -0.00473 -2.71643 D8 -2.95863 -0.00002 0.00000 0.00987 0.00997 -2.94866 D9 -1.15487 -0.00018 0.00000 0.00947 0.00959 -1.14528 D10 0.59880 0.00000 0.00000 -0.00233 -0.00234 0.59647 D11 2.94763 0.00022 0.00000 0.00507 0.00504 2.95267 D12 1.14502 0.00026 0.00000 0.01027 0.01013 1.15514 D13 -0.58347 0.00000 0.00000 -0.00634 -0.00626 -0.58973 D14 -0.02372 0.00010 0.00000 0.00668 0.00666 -0.01706 D15 -1.82633 0.00013 0.00000 0.01188 0.01175 -1.81459 D16 2.72837 -0.00013 0.00000 -0.00473 -0.00464 2.72373 D17 3.05143 -0.00016 0.00000 -0.03485 -0.03481 3.01662 D18 -1.00716 -0.00013 0.00000 -0.02977 -0.02981 -1.03696 D19 0.93645 0.00036 0.00000 -0.02344 -0.02333 0.91312 D20 -2.53289 0.00027 0.00000 0.00183 0.00177 -2.53112 D21 -1.58420 0.00026 0.00000 0.03291 0.03365 -1.55055 D22 2.69144 -0.00007 0.00000 0.01973 0.01968 2.71112 D23 0.52876 0.00015 0.00000 0.01643 0.01631 0.54507 D24 1.18194 -0.00002 0.00000 0.02276 0.02353 1.20548 D25 -0.82561 -0.00035 0.00000 0.00957 0.00956 -0.81605 D26 -2.98828 -0.00013 0.00000 0.00628 0.00620 -2.98209 D27 1.00192 0.00006 0.00000 -0.02965 -0.02960 0.97232 D28 -3.05555 -0.00007 0.00000 -0.02703 -0.02699 -3.08254 D29 -0.94634 -0.00030 0.00000 -0.02500 -0.02517 -0.97151 D30 2.54133 -0.00024 0.00000 -0.00506 -0.00503 2.53630 D31 -0.60155 -0.00003 0.00000 0.01204 0.01211 -0.58944 D32 1.49494 -0.00011 0.00000 0.00192 0.00202 1.49696 D33 -2.76841 0.00014 0.00000 0.01085 0.01086 -2.75755 D34 2.94061 0.00006 0.00000 0.00071 0.00074 2.94135 D35 -1.24609 -0.00003 0.00000 -0.00941 -0.00935 -1.25544 D36 0.77374 0.00022 0.00000 -0.00048 -0.00051 0.77324 D37 0.00401 0.00001 0.00000 0.03239 0.03242 0.03643 D38 0.01361 0.00001 0.00000 0.04874 0.04869 0.06230 D39 -1.76599 0.00006 0.00000 0.02628 0.02643 -1.73956 D40 1.86872 0.00007 0.00000 0.01168 0.01180 1.88053 D41 -0.50332 0.00026 0.00000 0.02475 0.02490 -0.47841 D42 -0.88912 0.00019 0.00000 0.02560 0.02578 -0.86333 D43 -0.00271 0.00003 0.00000 0.04959 0.04968 0.04697 D44 0.00689 0.00003 0.00000 0.06593 0.06595 0.07285 D45 -1.77270 0.00009 0.00000 0.04347 0.04369 -1.72901 D46 1.86201 0.00010 0.00000 0.02887 0.02907 1.89108 D47 -0.51003 0.00028 0.00000 0.04194 0.04217 -0.46787 D48 -0.89583 0.00022 0.00000 0.04280 0.04305 -0.85278 D49 1.77215 -0.00009 0.00000 0.02581 0.02571 1.79785 D50 1.78175 -0.00008 0.00000 0.04215 0.04198 1.82373 D51 0.00215 -0.00003 0.00000 0.01969 0.01971 0.02187 D52 -2.64632 -0.00002 0.00000 0.00509 0.00509 -2.64123 D53 1.26482 0.00016 0.00000 0.01816 0.01819 1.28302 D54 0.87902 0.00010 0.00000 0.01902 0.01907 0.89810 D55 -1.85796 -0.00012 0.00000 0.02005 0.01989 -1.83807 D56 -1.84836 -0.00012 0.00000 0.03639 0.03616 -1.81220 D57 2.65523 -0.00006 0.00000 0.01393 0.01390 2.66913 D58 0.00676 -0.00005 0.00000 -0.00067 -0.00072 0.00603 D59 -2.36528 0.00013 0.00000 0.01240 0.01237 -2.35291 D60 -2.75108 0.00006 0.00000 0.01326 0.01325 -2.73783 D61 0.51436 -0.00019 0.00000 0.01978 0.01967 0.53403 D62 0.52396 -0.00019 0.00000 0.03612 0.03595 0.55991 D63 -1.25564 -0.00013 0.00000 0.01366 0.01368 -1.24195 D64 2.37908 -0.00012 0.00000 -0.00093 -0.00094 2.37814 D65 0.00704 0.00006 0.00000 0.01214 0.01216 0.01919 D66 -0.37876 0.00000 0.00000 0.01299 0.01304 -0.36572 D67 0.90982 -0.00010 0.00000 0.01865 0.01842 0.92824 D68 0.91942 -0.00010 0.00000 0.03499 0.03469 0.95411 D69 -0.86017 -0.00004 0.00000 0.01253 0.01243 -0.84775 D70 2.77454 -0.00003 0.00000 -0.00207 -0.00219 2.77235 D71 0.40250 0.00015 0.00000 0.01100 0.01091 0.41340 D72 0.01670 0.00009 0.00000 0.01186 0.01179 0.02848 D73 1.21595 0.00000 0.00000 0.00277 0.00273 1.21868 D74 -1.93616 -0.00005 0.00000 -0.00621 -0.00623 -1.94239 D75 0.81044 0.00002 0.00000 -0.00303 -0.00294 0.80750 D76 -2.34167 -0.00003 0.00000 -0.01201 -0.01190 -2.35357 D77 -0.43821 0.00013 0.00000 0.01165 0.01160 -0.42660 D78 2.69287 0.00008 0.00000 0.00267 0.00264 2.69551 D79 -3.12141 -0.00001 0.00000 0.01139 0.01137 -3.11003 D80 0.00967 -0.00006 0.00000 0.00241 0.00242 0.01208 D81 1.28408 -0.00016 0.00000 0.02089 0.02073 1.30481 D82 -1.86803 -0.00021 0.00000 0.01191 0.01177 -1.85626 D83 0.74027 -0.00009 0.00000 0.03428 0.03450 0.77478 D84 -2.41184 -0.00014 0.00000 0.02529 0.02555 -2.38629 D85 0.01000 0.00013 0.00000 0.09708 0.09665 0.10665 D86 2.62554 0.00006 0.00000 0.00917 0.00911 2.63464 D87 1.43509 -0.00014 0.00000 0.05765 0.05740 1.49250 D88 -2.23256 -0.00020 0.00000 -0.03025 -0.03014 -2.26270 D89 -2.62816 -0.00005 0.00000 0.06614 0.06577 -2.56239 D90 -0.01263 -0.00011 0.00000 -0.02176 -0.02177 -0.03440 D91 -0.63515 0.00040 0.00000 0.06053 0.06028 -0.57488 D92 1.98038 0.00033 0.00000 -0.02737 -0.02726 1.95312 D93 -1.21327 -0.00002 0.00000 -0.01618 -0.01617 -1.22944 D94 1.94278 -0.00003 0.00000 -0.01208 -0.01210 1.93068 D95 -0.80701 0.00000 0.00000 -0.02186 -0.02188 -0.82889 D96 2.34904 -0.00001 0.00000 -0.01777 -0.01780 2.33123 D97 3.10602 0.00017 0.00000 -0.00532 -0.00523 3.10080 D98 -0.02112 0.00016 0.00000 -0.00123 -0.00115 -0.02226 D99 0.42570 0.00015 0.00000 -0.01853 -0.01853 0.40717 D100 -2.70143 0.00013 0.00000 -0.01444 -0.01445 -2.71589 D101 -1.27694 0.00010 0.00000 0.00141 0.00127 -1.27567 D102 1.87911 0.00008 0.00000 0.00551 0.00535 1.88446 D103 -0.73894 -0.00004 0.00000 -0.00393 -0.00393 -0.74287 D104 2.41710 -0.00005 0.00000 0.00017 0.00015 2.41726 D105 -2.66119 -0.00022 0.00000 0.00471 0.00471 -2.65648 D106 -0.22281 0.00010 0.00000 0.00462 0.00462 -0.21819 D107 -0.01258 -0.00011 0.00000 -0.02176 -0.02190 -0.03448 D108 2.42579 0.00021 0.00000 -0.02184 -0.02198 2.40381 D109 2.20389 -0.00021 0.00000 -0.02266 -0.02276 2.18112 D110 -1.64093 0.00011 0.00000 -0.02274 -0.02285 -1.66377 D111 -2.02142 -0.00034 0.00000 -0.02873 -0.02866 -2.05009 D112 0.41695 -0.00002 0.00000 -0.02882 -0.02875 0.38820 D113 -0.02297 0.00017 0.00000 -0.00307 -0.00301 -0.02598 D114 3.11031 0.00013 0.00000 -0.01020 -0.01014 3.10017 D115 0.02718 -0.00020 0.00000 0.00265 0.00256 0.02974 D116 -3.10300 -0.00020 0.00000 0.00595 0.00587 -3.09713 D117 0.04749 -0.00006 0.00000 -0.01774 -0.01780 0.02969 D118 0.84939 0.00002 0.00000 -0.00447 -0.00455 0.84484 D119 -2.02926 -0.00019 0.00000 -0.01086 -0.01088 -2.04014 D120 2.21182 0.00014 0.00000 -0.01061 -0.01062 2.20120 D121 -0.79539 -0.00002 0.00000 -0.00206 -0.00204 -0.79742 D122 0.00651 0.00006 0.00000 0.01121 0.01122 0.01772 D123 -2.87214 -0.00015 0.00000 0.00482 0.00488 -2.86726 D124 1.36893 0.00019 0.00000 0.00506 0.00515 1.37408 D125 2.14449 -0.00002 0.00000 -0.03807 -0.03834 2.10616 D126 2.94639 0.00006 0.00000 -0.02479 -0.02509 2.92130 D127 0.06774 -0.00015 0.00000 -0.03119 -0.03142 0.03632 D128 -1.97437 0.00018 0.00000 -0.03094 -0.03116 -2.00552 D129 -2.11209 -0.00014 0.00000 -0.02797 -0.02803 -2.14012 D130 -1.31020 -0.00006 0.00000 -0.01469 -0.01478 -1.32497 D131 2.09434 -0.00026 0.00000 -0.02109 -0.02111 2.07322 D132 0.05223 0.00007 0.00000 -0.02084 -0.02085 0.03138 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.065455 0.001800 NO RMS Displacement 0.015409 0.001200 NO Predicted change in Energy=-3.557843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031162 0.732917 -0.370444 2 1 0 1.470001 1.278480 -1.219609 3 6 0 1.089199 -0.662638 -0.322626 4 1 0 1.578265 -1.226650 -1.131379 5 6 0 0.340995 -1.319658 0.651834 6 1 0 0.219887 -2.414352 0.609798 7 6 0 0.233503 1.390772 0.563466 8 1 0 0.018310 2.465875 0.446106 9 6 0 -1.600422 -0.777371 -0.124835 10 1 0 -2.046466 -1.444153 0.618385 11 6 0 -1.669763 0.628314 -0.134156 12 1 0 -2.164993 1.253390 0.613620 13 6 0 -1.464396 -1.215996 -1.543789 14 6 0 -1.585726 1.063066 -1.555330 15 8 0 -1.632499 2.141019 -2.126895 16 8 0 -1.392828 -2.297614 -2.104862 17 8 0 -1.437977 -0.076769 -2.376920 18 6 0 0.137199 -0.688174 1.986278 19 1 0 0.998192 -1.011158 2.637126 20 1 0 -0.797407 -1.081005 2.466777 21 6 0 0.099470 0.834871 1.939088 22 1 0 0.967227 1.232435 2.537576 23 1 0 -0.838179 1.212314 2.424679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100590 0.000000 3 C 1.397579 2.171987 0.000000 4 H 2.172152 2.509020 1.100626 0.000000 5 C 2.394670 3.395183 1.393218 2.172403 0.000000 6 H 3.394752 4.306567 2.166477 2.507494 1.102175 7 C 1.393277 2.172761 2.394550 3.395848 2.714000 8 H 2.166973 2.508370 3.394901 4.307745 3.804827 9 C 3.044097 3.853900 2.699323 3.364377 2.160183 10 H 3.897333 4.812118 3.365807 4.030838 2.390938 11 C 2.713258 3.385120 3.051877 3.871051 2.907838 12 H 3.384476 4.071183 3.890692 4.817426 3.591937 13 C 3.376804 3.864995 2.884145 3.070502 2.844458 14 C 2.891548 3.081651 3.413625 3.928533 3.776400 15 O 3.487543 3.345541 4.303896 4.758282 4.857190 16 O 4.250653 4.665609 3.465540 3.304849 3.400282 17 O 3.283014 3.410631 3.309076 3.459958 3.725972 18 C 2.893580 3.990212 2.497597 3.476552 1.490317 19 H 3.476833 4.509928 2.981591 3.818973 2.113875 20 H 3.831945 4.929274 3.393388 4.314135 2.155675 21 C 2.492465 3.471672 2.887464 3.983023 2.521379 22 H 2.951303 3.790955 3.433211 4.458890 3.234404 23 H 3.396611 4.314267 3.844205 4.943004 3.308218 6 7 8 9 10 6 H 0.000000 7 C 3.805431 0.000000 8 H 4.887131 1.102691 0.000000 9 C 2.555958 2.921966 3.669457 0.000000 10 H 2.465302 3.638416 4.425076 1.093585 0.000000 11 C 3.658151 2.165742 2.561821 1.407426 2.236815 12 H 4.374929 2.402950 2.502996 2.233394 2.700150 13 C 2.985097 3.757476 4.440076 1.491417 2.250745 14 C 4.476657 2.811811 2.923449 2.331039 3.350144 15 O 5.627809 3.358999 3.074254 3.539248 4.534467 16 O 3.159725 4.834161 5.584763 2.504944 2.927749 17 O 4.139238 3.686921 4.068819 2.364132 3.348410 18 C 2.209350 2.521048 3.512020 2.735704 2.685336 19 H 2.585493 3.264060 4.224985 3.799458 3.678688 20 H 2.502214 3.285582 4.162795 2.730106 2.260216 21 C 3.512686 1.489741 2.212636 3.122297 3.397536 22 H 4.192124 2.111998 2.606926 4.209582 4.464277 23 H 4.191182 2.155102 2.493940 3.322632 3.432123 11 12 13 14 15 11 C 0.000000 12 H 1.093225 0.000000 13 C 2.330391 3.353076 0.000000 14 C 1.488559 2.253024 2.282319 0.000000 15 O 2.502134 2.929481 3.411426 1.221007 0.000000 16 O 3.538564 4.538283 1.220583 3.410772 4.445154 17 O 2.362384 3.352790 1.411610 1.412821 2.240298 18 C 3.081313 3.309675 3.912170 4.310255 5.296636 19 H 4.181610 4.385031 4.856578 5.343756 6.289090 20 H 3.232279 3.279311 4.067891 4.625563 5.672798 21 C 2.733348 2.657032 4.333839 3.886247 4.608466 22 H 3.802214 3.675983 5.344637 4.826814 5.416769 23 H 2.753220 2.245453 4.694419 4.052354 4.712777 16 17 18 19 20 16 O 0.000000 17 O 2.237902 0.000000 18 C 4.654966 4.678941 0.000000 19 H 5.464285 5.652315 1.126602 0.000000 20 H 4.768076 4.988007 1.121911 1.805014 0.000000 21 C 5.328504 4.671483 1.524242 2.168589 2.180235 22 H 6.291530 5.625948 2.163704 2.246014 2.910490 23 H 5.757080 5.007678 2.180690 2.891577 2.294067 21 22 23 21 C 0.000000 22 H 1.126609 0.000000 23 H 1.121359 1.809044 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 -0.836972 0.659498 1.448236 2 1 0 -0.329771 1.190608 2.267972 3 6 0 -0.854307 -0.737622 1.416906 4 1 0 -0.364961 -1.317587 2.214126 5 6 0 -1.316193 -1.364539 0.261617 6 1 0 -1.179300 -2.450297 0.130536 7 6 0 -1.289000 1.348588 0.324827 8 1 0 -1.122432 2.435287 0.239577 9 6 0 0.285669 -0.706548 -1.029691 10 1 0 -0.120976 -1.356967 -1.809128 11 6 0 0.274515 0.700830 -1.026568 12 1 0 -0.160908 1.342860 -1.796857 13 6 0 1.474662 -1.134284 -0.237439 14 6 0 1.457792 1.147968 -0.241884 15 8 0 1.938809 2.233898 0.041374 16 8 0 1.970411 -2.211127 0.053188 17 8 0 2.146088 0.012051 0.239788 18 6 0 -2.405725 -0.739467 -0.540411 19 1 0 -3.380483 -1.117451 -0.120640 20 1 0 -2.355723 -1.086199 -1.606226 21 6 0 -2.403627 0.783814 -0.486324 22 1 0 -3.363146 1.125510 -0.004853 23 1 0 -2.385642 1.206232 -1.524923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568914 0.8577902 0.6502245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5250677847 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=895364. SCF Done: E(RAM1) = -0.513547283185E-01 A.U. after 14 cycles Convg = 0.8972D-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 -0.000395864 0.000257561 0.000012751 2 1 0.000013974 -0.000021425 0.000005726 3 6 -0.000256426 -0.000061088 0.000186936 4 1 0.000004843 0.000021848 0.000015529 5 6 0.000093549 -0.000269404 -0.000503224 6 1 0.000170721 -0.000192225 -0.000162266 7 6 0.000267298 0.000136876 -0.000623583 8 1 0.000048311 -0.000283966 0.000031439 9 6 0.000002014 -0.000695481 -0.001111066 10 1 0.000035350 0.000502442 -0.000119601 11 6 -0.000130132 0.000207128 -0.000138521 12 1 -0.000017277 -0.000039596 -0.000411864 13 6 -0.000322277 0.002299816 -0.000381092 14 6 -0.000208870 -0.001784564 -0.001670194 15 8 0.000613568 -0.001627365 0.000201925 16 8 0.000387187 0.000789129 0.000177782 17 8 -0.000980417 0.000618168 0.003714777 18 6 0.000643892 0.000758490 -0.000504287 19 1 -0.000647447 -0.000072884 0.000662252 20 1 0.000077408 -0.000169076 -0.000316453 21 6 0.001354694 -0.001321639 -0.000089188 22 1 -0.000928149 0.000772881 0.000970502 23 1 0.000174049 0.000174375 0.000051722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714777 RMS 0.000784085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003323406 RMS 0.000360743 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 23 24 25 40 41 42 44 45 46 47 Eigenvalues --- -0.06544 -0.00164 0.00140 0.00211 0.00458 Eigenvalues --- 0.00625 0.00757 0.00838 0.00936 0.01002 Eigenvalues --- 0.01169 0.01334 0.01465 0.01541 0.01815 Eigenvalues --- 0.01846 0.01987 0.02058 0.02059 0.02284 Eigenvalues --- 0.02460 0.02558 0.02854 0.03149 0.03196 Eigenvalues --- 0.04060 0.04364 0.04564 0.04913 0.05283 Eigenvalues --- 0.05562 0.06517 0.07830 0.09287 0.09632 Eigenvalues --- 0.11252 0.11452 0.11507 0.11631 0.14712 Eigenvalues --- 0.18983 0.20206 0.21191 0.22741 0.25249 Eigenvalues --- 0.26062 0.28236 0.28565 0.28703 0.29834 Eigenvalues --- 0.32312 0.34856 0.35435 0.35829 0.38930 Eigenvalues --- 0.41322 0.41433 0.43744 0.52161 0.54846 Eigenvalues --- 0.60255 0.93520 0.945571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44390 0.40651 0.28108 0.19067 0.16638 R22 R17 D24 D118 D35 1 0.14430 0.13722 0.13631 0.11811 -0.11661 RFO step: Lambda0=4.402485416D-07 Lambda=-1.68266848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01304341 RMS(Int)= 0.00020068 Iteration 2 RMS(Cart)= 0.00015784 RMS(Int)= 0.00008581 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 -0.00001 0.00000 0.00009 0.00009 2.07990 R2 2.64104 -0.00004 0.00000 0.00022 0.00025 2.64129 R3 2.63291 -0.00038 0.00000 -0.00101 -0.00099 2.63192 R4 2.07988 -0.00002 0.00000 0.00002 0.00002 2.07990 R5 2.63280 -0.00030 0.00000 -0.00062 -0.00061 2.63219 R6 2.08281 0.00003 0.00000 -0.00020 -0.00014 2.08267 R7 4.08215 -0.00004 0.00000 0.00039 0.00033 4.08248 R8 2.81629 0.00042 0.00000 -0.00122 -0.00111 2.81518 R9 4.83006 0.00019 0.00000 0.00558 0.00564 4.83570 R10 2.08378 -0.00028 0.00000 0.00051 0.00049 2.08428 R11 4.09266 0.00004 0.00000 0.00301 0.00296 4.09562 R12 2.81520 0.00048 0.00000 -0.00159 -0.00156 2.81364 R13 4.84114 0.00002 0.00000 0.00873 0.00880 4.84994 R14 2.06658 0.00008 0.00000 0.00002 0.00004 2.06661 R15 2.65965 -0.00086 0.00000 0.00070 0.00052 2.66017 R16 2.81837 -0.00127 0.00000 0.00204 0.00206 2.82043 R17 5.16973 0.00001 0.00000 -0.02028 -0.02039 5.14935 R18 5.15915 -0.00016 0.00000 -0.03103 -0.03110 5.12806 R19 4.25329 -0.00059 0.00000 -0.00617 -0.00619 4.24711 R20 2.06590 -0.00030 0.00000 0.00022 0.00022 2.06612 R21 2.81297 -0.00074 0.00000 0.00128 0.00126 2.81423 R22 5.16528 0.00021 0.00000 -0.01363 -0.01370 5.15158 R23 5.20283 0.00017 0.00000 -0.05553 -0.05552 5.14731 R24 2.30657 -0.00076 0.00000 -0.00006 -0.00006 2.30651 R25 2.66756 -0.00264 0.00000 0.00355 0.00359 2.67114 R26 2.30737 -0.00155 0.00000 0.00051 0.00051 2.30788 R27 2.66984 -0.00332 0.00000 0.00343 0.00345 2.67330 R28 2.12897 -0.00009 0.00000 -0.00063 -0.00063 2.12834 R29 2.12010 -0.00015 0.00000 0.00223 0.00234 2.12244 R30 2.88040 -0.00003 0.00000 -0.00150 -0.00139 2.87901 R31 2.12898 0.00007 0.00000 -0.00081 -0.00081 2.12817 R32 2.11906 -0.00014 0.00000 0.00259 0.00273 2.12179 A1 2.09997 -0.00005 0.00000 -0.00024 -0.00023 2.09975 A2 2.10760 0.00001 0.00000 -0.00049 -0.00048 2.10712 A3 2.06272 0.00004 0.00000 0.00089 0.00087 2.06359 A4 2.10020 -0.00005 0.00000 -0.00035 -0.00034 2.09985 A5 2.06296 0.00007 0.00000 0.00049 0.00047 2.06343 A6 2.10705 -0.00002 0.00000 0.00001 0.00002 2.10707 A7 2.09522 -0.00005 0.00000 -0.00138 -0.00139 2.09384 A8 1.68383 -0.00009 0.00000 0.00395 0.00390 1.68772 A9 2.09427 0.00001 0.00000 0.00115 0.00115 2.09542 A10 2.02636 0.00007 0.00000 0.00092 0.00094 2.02730 A11 2.09525 0.00002 0.00000 -0.00080 -0.00080 2.09445 A12 1.69207 -0.00009 0.00000 -0.00283 -0.00290 1.68917 A13 2.08779 0.00013 0.00000 0.00394 0.00396 2.09175 A14 2.03145 -0.00012 0.00000 -0.00063 -0.00066 2.03079 A15 1.53995 -0.00004 0.00000 0.00295 0.00294 1.54288 A16 1.87275 0.00011 0.00000 0.00452 0.00441 1.87716 A17 1.75816 0.00007 0.00000 -0.00366 -0.00355 1.75461 A18 0.88464 0.00001 0.00000 0.00464 0.00467 0.88932 A19 1.27097 0.00005 0.00000 0.00842 0.00843 1.27939 A20 2.31401 0.00010 0.00000 0.00394 0.00371 2.31772 A21 1.59094 0.00015 0.00000 -0.01151 -0.01138 1.57956 A22 0.85890 0.00009 0.00000 0.00171 0.00174 0.86064 A23 0.98418 0.00000 0.00000 0.00321 0.00322 0.98740 A24 2.20604 -0.00012 0.00000 0.00382 0.00381 2.20985 A25 2.09957 0.00043 0.00000 -0.00680 -0.00682 2.09276 A26 1.32275 -0.00014 0.00000 -0.00621 -0.00624 1.31651 A27 0.93604 -0.00018 0.00000 -0.01072 -0.01078 0.92526 A28 1.86704 -0.00035 0.00000 0.00051 0.00052 1.86756 A29 1.57464 0.00006 0.00000 0.01218 0.01216 1.58680 A30 1.70304 0.00015 0.00000 0.01805 0.01809 1.72113 A31 2.32657 0.00014 0.00000 0.00096 0.00093 2.32750 A32 2.57478 0.00016 0.00000 -0.00902 -0.00927 2.56551 A33 1.88198 0.00008 0.00000 -0.00365 -0.00370 1.87828 A34 1.54727 -0.00004 0.00000 0.00312 0.00308 1.55035 A35 1.72652 0.00009 0.00000 0.01230 0.01239 1.73892 A36 0.87697 0.00001 0.00000 0.00760 0.00759 0.88456 A37 2.32189 0.00001 0.00000 -0.00414 -0.00430 2.31759 A38 1.30098 -0.00005 0.00000 -0.00297 -0.00294 1.29804 A39 1.54035 0.00024 0.00000 0.01727 0.01734 1.55769 A40 0.85989 -0.00001 0.00000 0.00037 0.00035 0.86024 A41 0.97438 -0.00006 0.00000 0.00722 0.00723 0.98161 A42 2.20044 0.00016 0.00000 -0.00135 -0.00133 2.19911 A43 1.87051 -0.00039 0.00000 0.00036 0.00038 1.87089 A44 1.60937 0.00010 0.00000 -0.01213 -0.01214 1.59723 A45 1.76279 0.00016 0.00000 -0.02006 -0.02016 1.74263 A46 2.10787 0.00019 0.00000 -0.00456 -0.00468 2.10319 A47 1.29864 -0.00006 0.00000 0.01014 0.01012 1.30875 A48 0.90183 -0.00002 0.00000 0.01006 0.01025 0.91208 A49 2.29903 0.00017 0.00000 0.01342 0.01345 2.31248 A50 2.51209 0.00019 0.00000 0.02483 0.02489 2.53698 A51 2.35083 0.00030 0.00000 -0.00002 0.00000 2.35084 A52 1.90274 -0.00005 0.00000 0.00009 0.00002 1.90276 A53 2.02947 -0.00024 0.00000 0.00002 0.00005 2.02952 A54 2.34984 0.00078 0.00000 -0.00209 -0.00205 2.34779 A55 1.90231 -0.00008 0.00000 0.00067 0.00057 1.90288 A56 2.03091 -0.00070 0.00000 0.00150 0.00154 2.03245 A57 1.88171 0.00087 0.00000 -0.00108 -0.00113 1.88058 A58 1.86638 0.00026 0.00000 0.00474 0.00476 1.87114 A59 1.92735 -0.00024 0.00000 -0.00115 -0.00120 1.92614 A60 1.98128 0.00003 0.00000 -0.00069 -0.00071 1.98057 A61 2.74371 0.00027 0.00000 0.00870 0.00870 2.75241 A62 1.56376 0.00000 0.00000 -0.00857 -0.00864 1.55512 A63 1.86381 -0.00009 0.00000 -0.00340 -0.00331 1.86050 A64 1.89997 -0.00021 0.00000 0.00715 0.00703 1.90701 A65 1.92038 0.00024 0.00000 -0.00632 -0.00627 1.91411 A66 1.98146 -0.00019 0.00000 0.00300 0.00286 1.98433 A67 1.86456 0.00025 0.00000 0.00503 0.00522 1.86978 A68 1.92783 -0.00011 0.00000 -0.00343 -0.00342 1.92441 A69 1.53478 -0.00016 0.00000 0.00924 0.00914 1.54393 A70 2.76024 0.00021 0.00000 0.00272 0.00193 2.76217 A71 1.89346 0.00002 0.00000 0.00783 0.00758 1.90104 A72 1.92157 0.00019 0.00000 -0.00700 -0.00692 1.91464 A73 1.87049 -0.00016 0.00000 -0.00526 -0.00524 1.86525 D1 0.00497 0.00001 0.00000 -0.00265 -0.00265 0.00232 D2 -2.96546 0.00003 0.00000 -0.00362 -0.00361 -2.96907 D3 2.97604 0.00002 0.00000 -0.00163 -0.00163 2.97441 D4 0.00561 0.00004 0.00000 -0.00260 -0.00259 0.00302 D5 0.02163 0.00002 0.00000 -0.00308 -0.00309 0.01855 D6 1.82501 0.00006 0.00000 -0.00117 -0.00112 1.82388 D7 -2.71643 -0.00002 0.00000 -0.00999 -0.01002 -2.72645 D8 -2.94866 0.00002 0.00000 -0.00414 -0.00413 -2.95279 D9 -1.14528 0.00006 0.00000 -0.00223 -0.00217 -1.14746 D10 0.59647 -0.00003 0.00000 -0.01105 -0.01107 0.58540 D11 2.95267 -0.00003 0.00000 0.00243 0.00241 2.95508 D12 1.15514 -0.00010 0.00000 -0.00329 -0.00334 1.15181 D13 -0.58973 0.00006 0.00000 0.00460 0.00463 -0.58510 D14 -0.01706 0.00000 0.00000 0.00149 0.00148 -0.01558 D15 -1.81459 -0.00008 0.00000 -0.00423 -0.00426 -1.81885 D16 2.72373 0.00008 0.00000 0.00366 0.00370 2.72743 D17 3.01662 0.00018 0.00000 0.01508 0.01511 3.03173 D18 -1.03696 0.00006 0.00000 0.02116 0.02120 -1.01576 D19 0.91312 -0.00026 0.00000 0.02170 0.02175 0.93488 D20 -2.53112 -0.00005 0.00000 -0.00106 -0.00110 -2.53222 D21 -1.55055 -0.00006 0.00000 -0.00496 -0.00489 -1.55544 D22 2.71112 0.00002 0.00000 -0.00299 -0.00300 2.70812 D23 0.54507 -0.00013 0.00000 0.00676 0.00672 0.55179 D24 1.20548 -0.00001 0.00000 -0.00339 -0.00327 1.20221 D25 -0.81605 0.00008 0.00000 -0.00142 -0.00138 -0.81743 D26 -2.98209 -0.00007 0.00000 0.00833 0.00834 -2.97375 D27 0.97232 -0.00005 0.00000 0.01944 0.01943 0.99175 D28 -3.08254 0.00013 0.00000 0.01840 0.01839 -3.06415 D29 -0.97151 0.00032 0.00000 0.01512 0.01507 -0.95643 D30 2.53630 0.00011 0.00000 -0.00193 -0.00196 2.53434 D31 -0.58944 0.00004 0.00000 0.02144 0.02149 -0.56795 D32 1.49696 0.00012 0.00000 0.03633 0.03622 1.53318 D33 -2.75755 0.00001 0.00000 0.03113 0.03115 -2.72640 D34 2.94135 -0.00003 0.00000 0.01487 0.01488 2.95623 D35 -1.25544 0.00004 0.00000 0.02976 0.02962 -1.22582 D36 0.77324 -0.00006 0.00000 0.02456 0.02455 0.79778 D37 0.03643 0.00002 0.00000 -0.02291 -0.02293 0.01350 D38 0.06230 0.00003 0.00000 -0.03396 -0.03391 0.02839 D39 -1.73956 -0.00007 0.00000 -0.02344 -0.02339 -1.76295 D40 1.88053 -0.00001 0.00000 -0.01039 -0.01032 1.87021 D41 -0.47841 -0.00010 0.00000 -0.01961 -0.01960 -0.49801 D42 -0.86333 -0.00004 0.00000 -0.02578 -0.02569 -0.88902 D43 0.04697 -0.00005 0.00000 -0.03507 -0.03513 0.01184 D44 0.07285 -0.00003 0.00000 -0.04612 -0.04611 0.02674 D45 -1.72901 -0.00013 0.00000 -0.03560 -0.03558 -1.76460 D46 1.89108 -0.00008 0.00000 -0.02255 -0.02251 1.86856 D47 -0.46787 -0.00016 0.00000 -0.03177 -0.03179 -0.49966 D48 -0.85278 -0.00010 0.00000 -0.03795 -0.03788 -0.89067 D49 1.79785 0.00001 0.00000 -0.01359 -0.01365 1.78420 D50 1.82373 0.00002 0.00000 -0.02464 -0.02463 1.79910 D51 0.02187 -0.00008 0.00000 -0.01412 -0.01411 0.00776 D52 -2.64123 -0.00002 0.00000 -0.00106 -0.00104 -2.64227 D53 1.28302 -0.00011 0.00000 -0.01029 -0.01032 1.27270 D54 0.89810 -0.00004 0.00000 -0.01646 -0.01641 0.88169 D55 -1.83807 0.00004 0.00000 -0.02089 -0.02099 -1.85906 D56 -1.81220 0.00006 0.00000 -0.03194 -0.03196 -1.84416 D57 2.66913 -0.00005 0.00000 -0.02142 -0.02144 2.64768 D58 0.00603 0.00001 0.00000 -0.00836 -0.00837 -0.00234 D59 -2.35291 -0.00008 0.00000 -0.01759 -0.01765 -2.37056 D60 -2.73783 -0.00001 0.00000 -0.02376 -0.02374 -2.76157 D61 0.53403 0.00011 0.00000 -0.01428 -0.01431 0.51972 D62 0.55991 0.00013 0.00000 -0.02533 -0.02529 0.53462 D63 -1.24195 0.00002 0.00000 -0.01481 -0.01477 -1.25672 D64 2.37814 0.00008 0.00000 -0.00176 -0.00170 2.37644 D65 0.01919 -0.00001 0.00000 -0.01098 -0.01098 0.00822 D66 -0.36572 0.00006 0.00000 -0.01715 -0.01707 -0.38279 D67 0.92824 0.00006 0.00000 -0.01311 -0.01311 0.91513 D68 0.95411 0.00008 0.00000 -0.02416 -0.02409 0.93002 D69 -0.84775 -0.00003 0.00000 -0.01364 -0.01357 -0.86131 D70 2.77235 0.00003 0.00000 -0.00059 -0.00050 2.77185 D71 0.41340 -0.00006 0.00000 -0.00981 -0.00978 0.40362 D72 0.02848 0.00001 0.00000 -0.01598 -0.01587 0.01262 D73 1.21868 -0.00016 0.00000 -0.01181 -0.01180 1.20687 D74 -1.94239 -0.00014 0.00000 -0.00595 -0.00590 -1.94830 D75 0.80750 -0.00017 0.00000 -0.00743 -0.00736 0.80014 D76 -2.35357 -0.00016 0.00000 -0.00157 -0.00146 -2.35503 D77 -0.42660 -0.00025 0.00000 -0.01150 -0.01157 -0.43817 D78 2.69551 -0.00024 0.00000 -0.00565 -0.00567 2.68985 D79 -3.11003 -0.00012 0.00000 -0.00817 -0.00824 -3.11827 D80 0.01208 -0.00010 0.00000 -0.00232 -0.00234 0.00974 D81 1.30481 0.00008 0.00000 -0.02762 -0.02772 1.27709 D82 -1.85626 0.00010 0.00000 -0.02176 -0.02182 -1.87808 D83 0.77478 0.00005 0.00000 -0.04154 -0.04131 0.73347 D84 -2.38629 0.00006 0.00000 -0.03569 -0.03541 -2.42170 D85 0.10665 -0.00009 0.00000 -0.02204 -0.02211 0.08454 D86 2.63464 -0.00006 0.00000 0.00227 0.00225 2.63689 D87 1.49250 0.00009 0.00000 -0.00590 -0.00596 1.48653 D88 -2.26270 0.00012 0.00000 0.01841 0.01839 -2.24430 D89 -2.56239 -0.00003 0.00000 -0.00457 -0.00466 -2.56705 D90 -0.03440 0.00001 0.00000 0.01974 0.01970 -0.01470 D91 -0.57488 -0.00041 0.00000 0.00915 0.00914 -0.56574 D92 1.95312 -0.00037 0.00000 0.03346 0.03350 1.98661 D93 -1.22944 0.00016 0.00000 0.02349 0.02354 -1.20591 D94 1.93068 0.00008 0.00000 0.01744 0.01751 1.94819 D95 -0.82889 0.00015 0.00000 0.02512 0.02515 -0.80374 D96 2.33123 0.00008 0.00000 0.01907 0.01912 2.35036 D97 3.10080 0.00015 0.00000 0.02248 0.02250 3.12330 D98 -0.02226 0.00008 0.00000 0.01644 0.01648 -0.00578 D99 0.40717 0.00020 0.00000 0.03374 0.03371 0.44088 D100 -2.71589 0.00013 0.00000 0.02770 0.02769 -2.68820 D101 -1.27567 -0.00001 0.00000 0.01343 0.01339 -1.26228 D102 1.88446 -0.00008 0.00000 0.00739 0.00736 1.89182 D103 -0.74287 0.00000 0.00000 0.02135 0.02131 -0.72156 D104 2.41726 -0.00007 0.00000 0.01530 0.01528 2.43254 D105 -2.65648 0.00014 0.00000 0.00821 0.00818 -2.64830 D106 -0.21819 0.00020 0.00000 0.08216 0.08217 -0.13602 D107 -0.03448 0.00001 0.00000 0.01986 0.01977 -0.01470 D108 2.40381 0.00007 0.00000 0.09381 0.09376 2.49757 D109 2.18112 0.00016 0.00000 0.02068 0.02057 2.20169 D110 -1.66377 0.00022 0.00000 0.09463 0.09456 -1.56922 D111 -2.05009 0.00039 0.00000 0.02527 0.02532 -2.02477 D112 0.38820 0.00045 0.00000 0.09922 0.09930 0.48751 D113 -0.02598 0.00013 0.00000 0.01263 0.01266 -0.01332 D114 3.10017 0.00015 0.00000 0.01727 0.01734 3.11751 D115 0.02974 -0.00012 0.00000 -0.01783 -0.01788 0.01186 D116 -3.09713 -0.00019 0.00000 -0.02260 -0.02263 -3.11977 D117 0.02969 0.00002 0.00000 -0.01827 -0.01829 0.01141 D118 0.84484 -0.00003 0.00000 -0.00777 -0.00781 0.83703 D119 -2.04014 -0.00018 0.00000 -0.03174 -0.03187 -2.07202 D120 2.20120 -0.00011 0.00000 -0.02602 -0.02604 2.17516 D121 -0.79742 0.00004 0.00000 -0.02063 -0.02060 -0.81803 D122 0.01772 -0.00001 0.00000 -0.01012 -0.01013 0.00759 D123 -2.86726 -0.00016 0.00000 -0.03409 -0.03419 -2.90145 D124 1.37408 -0.00009 0.00000 -0.02838 -0.02836 1.34572 D125 2.10616 0.00023 0.00000 -0.00782 -0.00786 2.09830 D126 2.92130 0.00017 0.00000 0.00268 0.00261 2.92392 D127 0.03632 0.00002 0.00000 -0.02129 -0.02145 0.01487 D128 -2.00552 0.00009 0.00000 -0.01557 -0.01562 -2.02114 D129 -2.14012 0.00013 0.00000 -0.01135 -0.01136 -2.15148 D130 -1.32497 0.00008 0.00000 -0.00084 -0.00088 -1.32586 D131 2.07322 -0.00007 0.00000 -0.02482 -0.02494 2.04828 D132 0.03138 0.00000 0.00000 -0.01910 -0.01911 0.01227 Item Value Threshold Converged? Maximum Force 0.003323 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.056390 0.001800 NO RMS Displacement 0.013070 0.001200 NO Predicted change in Energy=-2.004865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036998 0.741210 -0.368178 2 1 0 1.476253 1.292089 -1.213747 3 6 0 1.093920 -0.654821 -0.330021 4 1 0 1.580317 -1.213420 -1.144137 5 6 0 0.349142 -1.318172 0.642312 6 1 0 0.229935 -2.412691 0.592928 7 6 0 0.241580 1.394114 0.570323 8 1 0 0.031394 2.471344 0.461238 9 6 0 -1.598577 -0.767529 -0.112883 10 1 0 -2.042360 -1.427382 0.637865 11 6 0 -1.662321 0.638506 -0.137798 12 1 0 -2.162589 1.272296 0.599386 13 6 0 -1.481232 -1.224272 -1.528932 14 6 0 -1.581671 1.057629 -1.564549 15 8 0 -1.607029 2.132362 -2.144049 16 8 0 -1.413684 -2.312747 -2.077025 17 8 0 -1.463186 -0.093990 -2.377545 18 6 0 0.144956 -0.695045 1.979963 19 1 0 1.002569 -1.020382 2.633516 20 1 0 -0.790878 -1.092270 2.457342 21 6 0 0.093481 0.827040 1.939033 22 1 0 0.937387 1.237847 2.561397 23 1 0 -0.861652 1.186198 2.407447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100636 0.000000 3 C 1.397712 2.172006 0.000000 4 H 2.172070 2.508635 1.100636 0.000000 5 C 2.394846 3.395408 1.392896 2.172133 0.000000 6 H 3.394432 4.306133 2.165275 2.505828 1.102099 7 C 1.392752 2.172034 2.394836 3.395706 2.715372 8 H 2.166226 2.506758 3.395285 4.307421 3.807122 9 C 3.047577 3.861154 2.703590 3.371598 2.160356 10 H 3.898379 4.817119 3.371930 4.042907 2.393999 11 C 2.711078 3.381639 3.050657 3.867434 2.912583 12 H 3.384611 4.065590 3.896464 4.819544 3.608484 13 C 3.398816 3.895912 2.897080 3.085655 2.841371 14 C 2.896351 3.086897 3.408128 3.915684 3.773951 15 O 3.475615 3.328386 4.284183 4.727924 4.847329 16 O 4.272312 4.700194 3.476898 3.323077 3.389916 17 O 3.314519 3.451948 3.323504 3.469486 3.728631 18 C 2.893499 3.990093 2.497635 3.476920 1.489728 19 H 3.480598 4.513683 2.987396 3.826450 2.116729 20 H 3.832277 4.929701 3.393114 4.313687 2.155229 21 C 2.494156 3.473953 2.888840 3.984983 2.519679 22 H 2.973042 3.813795 3.459334 4.489215 3.249946 23 H 3.392194 4.311620 3.835016 4.933065 3.294479 6 7 8 9 10 6 H 0.000000 7 C 3.806890 0.000000 8 H 4.889843 1.102952 0.000000 9 C 2.558943 2.919872 3.671065 0.000000 10 H 2.477132 3.630673 4.419470 1.093605 0.000000 11 C 3.663932 2.167307 2.566478 1.407699 2.239191 12 H 4.393557 2.407429 2.504070 2.233007 2.702627 13 C 2.973672 3.772386 4.461658 1.492507 2.247471 14 C 4.469872 2.827569 2.950319 2.332128 3.352334 15 O 5.614535 3.366034 3.096266 3.540491 4.538760 16 O 3.136897 4.846562 5.605226 2.505940 2.923992 17 O 4.131192 3.716263 4.107724 2.366575 3.347548 18 C 2.209388 2.522103 3.513608 2.724916 2.668688 19 H 2.588337 3.265832 4.225414 3.791123 3.663314 20 H 2.502321 3.287692 4.166522 2.713650 2.233608 21 C 3.510908 1.488916 2.211666 3.100979 3.367087 22 H 4.207349 2.114933 2.598654 4.195762 4.436475 23 H 4.175650 2.152992 2.497371 3.272946 3.369910 11 12 13 14 15 11 C 0.000000 12 H 1.093343 0.000000 13 C 2.331949 3.350647 0.000000 14 C 1.489224 2.250814 2.284388 0.000000 15 O 2.501941 2.928276 3.414848 1.221276 0.000000 16 O 3.540101 4.536140 1.220552 3.413252 4.449817 17 O 2.364883 3.349331 1.413509 1.414647 2.243180 18 C 3.086992 3.331844 3.903449 4.314705 5.298223 19 H 4.187330 4.405937 4.851476 5.349783 6.290861 20 H 3.238789 3.305263 4.047764 4.628502 5.677778 21 C 2.726098 2.661345 4.326012 3.890295 4.611633 22 H 3.795174 3.668859 5.351872 4.837516 5.423600 23 H 2.723842 2.229111 4.657180 4.038776 4.708177 16 17 18 19 20 16 O 0.000000 17 O 2.239564 0.000000 18 C 4.637399 4.683510 0.000000 19 H 5.449558 5.661174 1.126267 0.000000 20 H 4.736870 4.982439 1.123149 1.803513 0.000000 21 C 5.315875 4.680208 1.523505 2.172951 2.175888 22 H 6.296761 5.650636 2.168428 2.260320 2.902959 23 H 5.714704 4.989677 2.176023 2.897486 2.280114 21 22 23 21 C 0.000000 22 H 1.126178 0.000000 23 H 1.122803 1.806352 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 -0.848964 0.685648 1.441513 2 1 0 -0.349965 1.234189 2.254840 3 6 0 -0.852577 -0.712027 1.431899 4 1 0 -0.358363 -1.274380 2.238689 5 6 0 -1.307882 -1.361758 0.287038 6 1 0 -1.161468 -2.448401 0.175712 7 6 0 -1.304214 1.353536 0.307304 8 1 0 -1.150694 2.441317 0.208988 9 6 0 0.280353 -0.706916 -1.022860 10 1 0 -0.129342 -1.362033 -1.796775 11 6 0 0.275356 0.700771 -1.025392 12 1 0 -0.148149 1.340518 -1.804345 13 6 0 1.475320 -1.137722 -0.239254 14 6 0 1.461539 1.146621 -0.243103 15 8 0 1.934522 2.233704 0.050244 16 8 0 1.964551 -2.216007 0.056889 17 8 0 2.159214 0.008699 0.225520 18 6 0 -2.398913 -0.759133 -0.528919 19 1 0 -3.374487 -1.137203 -0.112033 20 1 0 -2.340516 -1.123666 -1.589659 21 6 0 -2.400739 0.764247 -0.509545 22 1 0 -3.372747 1.122686 -0.067957 23 1 0 -2.356233 1.156211 -1.560768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546452 0.8572543 0.6497606 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.3727889994 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=895364. SCF Done: E(RAM1) = -0.513973565855E-01 A.U. after 14 cycles Convg = 0.7374D-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 -0.000243460 0.000206458 -0.000033149 2 1 0.000049060 -0.000022553 0.000023346 3 6 -0.000257878 0.000002693 0.000206197 4 1 0.000029965 0.000013664 0.000035010 5 6 0.000150303 -0.000386632 -0.000652292 6 1 0.000034522 -0.000271339 -0.000114593 7 6 0.000021925 0.000244640 -0.001125811 8 1 -0.000011107 -0.000446112 0.000035242 9 6 -0.000569416 -0.000972732 -0.003159190 10 1 0.000069880 0.000815325 0.000154456 11 6 -0.000508621 -0.000593079 -0.000718731 12 1 0.000472474 0.000070437 -0.000186294 13 6 0.000204241 0.004136979 -0.000707548 14 6 0.000137379 -0.002744153 -0.002364022 15 8 0.000246243 -0.002732189 0.000324864 16 8 0.000064048 0.001133501 0.000214573 17 8 -0.000623789 0.001020327 0.006095968 18 6 -0.000060029 0.000542330 0.000184410 19 1 -0.000299954 0.000348849 0.000330504 20 1 0.000601865 -0.000367216 -0.000374842 21 6 0.000325644 -0.000622463 0.001254299 22 1 -0.000432804 0.000227282 0.000608072 23 1 0.000599509 0.000395984 -0.000030470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095968 RMS 0.001195405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005369379 RMS 0.000584041 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 22 23 24 25 39 40 41 42 44 45 46 47 48 Eigenvalues --- -0.06615 -0.00265 0.00106 0.00308 0.00457 Eigenvalues --- 0.00628 0.00738 0.00855 0.00924 0.00945 Eigenvalues --- 0.01109 0.01321 0.01468 0.01545 0.01814 Eigenvalues --- 0.01844 0.01999 0.02057 0.02061 0.02293 Eigenvalues --- 0.02486 0.02604 0.02866 0.03165 0.03205 Eigenvalues --- 0.04138 0.04406 0.04648 0.04942 0.05290 Eigenvalues --- 0.05582 0.06560 0.07865 0.09301 0.09673 Eigenvalues --- 0.11269 0.11452 0.11526 0.11634 0.14813 Eigenvalues --- 0.19012 0.20218 0.21362 0.22867 0.25371 Eigenvalues --- 0.26477 0.28404 0.28636 0.28878 0.29915 Eigenvalues --- 0.32411 0.34895 0.35455 0.35830 0.39235 Eigenvalues --- 0.41327 0.41439 0.44656 0.52264 0.54853 Eigenvalues --- 0.60289 0.93579 0.948291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44495 0.40309 0.28466 0.19052 0.16707 R22 D24 R17 D35 D118 1 0.14130 0.13612 0.13570 -0.12017 0.11825 RFO step: Lambda0=1.059868362D-06 Lambda=-2.69690227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01153026 RMS(Int)= 0.00017473 Iteration 2 RMS(Cart)= 0.00014124 RMS(Int)= 0.00010117 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00001 0.00000 0.00018 0.00018 2.08008 R2 2.64129 -0.00018 0.00000 -0.00036 -0.00039 2.64091 R3 2.63192 -0.00031 0.00000 -0.00026 -0.00027 2.63165 R4 2.07990 -0.00002 0.00000 -0.00007 -0.00007 2.07983 R5 2.63219 -0.00033 0.00000 0.00057 0.00056 2.63275 R6 2.08267 0.00003 0.00000 0.00088 0.00085 2.08352 R7 4.08248 -0.00003 0.00000 -0.01711 -0.01708 4.06540 R8 2.81518 0.00068 0.00000 0.00241 0.00256 2.81774 R9 4.83570 0.00031 0.00000 -0.01208 -0.01200 4.82370 R10 2.08428 -0.00043 0.00000 -0.00084 -0.00087 2.08341 R11 4.09562 -0.00005 0.00000 0.01051 0.01055 4.10617 R12 2.81364 0.00082 0.00000 0.00196 0.00204 2.81569 R13 4.84994 0.00001 0.00000 0.01352 0.01361 4.86355 R14 2.06661 0.00027 0.00000 0.00133 0.00132 2.06794 R15 2.66017 -0.00163 0.00000 0.00205 0.00200 2.66217 R16 2.82043 -0.00215 0.00000 -0.00581 -0.00581 2.81462 R17 5.14935 0.00010 0.00000 0.01841 0.01827 5.16762 R18 5.12806 -0.00005 0.00000 0.07071 0.07058 5.19863 R19 4.24711 -0.00084 0.00000 0.00137 0.00137 4.24848 R20 2.06612 -0.00030 0.00000 -0.00127 -0.00127 2.06485 R21 2.81423 -0.00140 0.00000 -0.00178 -0.00176 2.81246 R22 5.15158 0.00027 0.00000 -0.01060 -0.01069 5.14089 R23 5.14731 0.00029 0.00000 -0.05605 -0.05612 5.09119 R24 2.30651 -0.00110 0.00000 -0.00004 -0.00004 2.30647 R25 2.67114 -0.00441 0.00000 -0.01216 -0.01219 2.65896 R26 2.30788 -0.00256 0.00000 -0.00167 -0.00167 2.30621 R27 2.67330 -0.00537 0.00000 -0.01158 -0.01161 2.66168 R28 2.12834 -0.00014 0.00000 0.00027 0.00027 2.12860 R29 2.12244 -0.00042 0.00000 -0.00310 -0.00296 2.11948 R30 2.87901 0.00009 0.00000 -0.00080 -0.00070 2.87831 R31 2.12817 0.00009 0.00000 -0.00008 -0.00008 2.12809 R32 2.12179 -0.00043 0.00000 -0.00206 -0.00194 2.11985 A1 2.09975 -0.00006 0.00000 -0.00083 -0.00082 2.09893 A2 2.10712 0.00002 0.00000 -0.00122 -0.00121 2.10591 A3 2.06359 0.00003 0.00000 0.00192 0.00190 2.06549 A4 2.09985 -0.00007 0.00000 0.00073 0.00075 2.10060 A5 2.06343 0.00012 0.00000 -0.00133 -0.00135 2.06208 A6 2.10707 -0.00005 0.00000 0.00060 0.00061 2.10768 A7 2.09384 -0.00007 0.00000 0.00076 0.00064 2.09448 A8 1.68772 -0.00013 0.00000 -0.00198 -0.00198 1.68574 A9 2.09542 0.00002 0.00000 -0.00667 -0.00671 2.08871 A10 2.02730 0.00008 0.00000 0.00067 0.00075 2.02805 A11 2.09445 0.00004 0.00000 -0.00136 -0.00145 2.09300 A12 1.68917 -0.00011 0.00000 0.00224 0.00224 1.69141 A13 2.09175 0.00020 0.00000 0.00301 0.00299 2.09474 A14 2.03079 -0.00022 0.00000 0.00001 0.00012 2.03091 A15 1.54288 -0.00007 0.00000 0.00111 0.00111 1.54399 A16 1.87716 0.00017 0.00000 0.00653 0.00652 1.88368 A17 1.75461 0.00009 0.00000 -0.00261 -0.00258 1.75203 A18 0.88932 -0.00006 0.00000 -0.01106 -0.01111 0.87821 A19 1.27939 0.00008 0.00000 -0.00161 -0.00157 1.27782 A20 2.31772 0.00014 0.00000 0.00782 0.00775 2.32547 A21 1.57956 0.00025 0.00000 0.00108 0.00111 1.58068 A22 0.86064 0.00013 0.00000 -0.00018 -0.00015 0.86050 A23 0.98740 -0.00009 0.00000 -0.01077 -0.01069 0.97670 A24 2.20985 -0.00023 0.00000 -0.00670 -0.00671 2.20314 A25 2.09276 0.00075 0.00000 0.00466 0.00469 2.09744 A26 1.31651 -0.00026 0.00000 0.00659 0.00662 1.32313 A27 0.92526 -0.00029 0.00000 0.00783 0.00802 0.93327 A28 1.86756 -0.00055 0.00000 -0.00043 -0.00044 1.86712 A29 1.58680 0.00009 0.00000 0.00027 0.00029 1.58709 A30 1.72113 0.00026 0.00000 0.00219 0.00214 1.72327 A31 2.32750 0.00020 0.00000 -0.00609 -0.00613 2.32137 A32 2.56551 0.00017 0.00000 -0.00871 -0.00876 2.55675 A33 1.87828 0.00022 0.00000 -0.00637 -0.00640 1.87188 A34 1.55035 -0.00016 0.00000 0.00992 0.00993 1.56028 A35 1.73892 0.00011 0.00000 -0.01190 -0.01194 1.72698 A36 0.88456 -0.00002 0.00000 0.00625 0.00623 0.89079 A37 2.31759 0.00011 0.00000 -0.00819 -0.00828 2.30931 A38 1.29804 -0.00017 0.00000 0.01159 0.01164 1.30967 A39 1.55769 0.00034 0.00000 -0.01016 -0.01025 1.54744 A40 0.86024 0.00000 0.00000 0.00029 0.00032 0.86056 A41 0.98161 -0.00015 0.00000 0.00557 0.00562 0.98722 A42 2.19911 0.00027 0.00000 0.00454 0.00451 2.20362 A43 1.87089 -0.00062 0.00000 -0.00424 -0.00429 1.86660 A44 1.59723 0.00024 0.00000 -0.00081 -0.00083 1.59640 A45 1.74263 0.00037 0.00000 0.00133 0.00128 1.74391 A46 2.10319 0.00031 0.00000 0.00321 0.00324 2.10643 A47 1.30875 -0.00021 0.00000 0.00499 0.00500 1.31375 A48 0.91208 -0.00014 0.00000 0.00287 0.00292 0.91500 A49 2.31248 0.00025 0.00000 -0.00956 -0.00958 2.30290 A50 2.53698 0.00020 0.00000 -0.00445 -0.00449 2.53250 A51 2.35084 0.00040 0.00000 0.00040 0.00039 2.35123 A52 1.90276 -0.00005 0.00000 0.00010 0.00011 1.90288 A53 2.02952 -0.00035 0.00000 -0.00053 -0.00054 2.02898 A54 2.34779 0.00122 0.00000 0.00492 0.00491 2.35270 A55 1.90288 -0.00008 0.00000 0.00053 0.00056 1.90344 A56 2.03245 -0.00114 0.00000 -0.00542 -0.00544 2.02701 A57 1.88058 0.00130 0.00000 0.00409 0.00406 1.88464 A58 1.87114 0.00029 0.00000 -0.00017 0.00021 1.87135 A59 1.92614 -0.00041 0.00000 -0.00224 -0.00218 1.92397 A60 1.98057 0.00003 0.00000 0.00213 0.00185 1.98242 A61 2.75241 0.00032 0.00000 0.00133 0.00029 2.75270 A62 1.55512 -0.00004 0.00000 -0.01028 -0.01029 1.54483 A63 1.86050 -0.00017 0.00000 0.00280 0.00269 1.86318 A64 1.90701 -0.00024 0.00000 -0.00846 -0.00861 1.89840 A65 1.91411 0.00047 0.00000 0.00571 0.00581 1.91992 A66 1.98433 -0.00035 0.00000 -0.00184 -0.00204 1.98228 A67 1.86978 0.00030 0.00000 0.00357 0.00378 1.87356 A68 1.92441 -0.00021 0.00000 -0.00587 -0.00583 1.91858 A69 1.54393 -0.00029 0.00000 0.01085 0.01086 1.55479 A70 2.76217 0.00024 0.00000 0.00327 0.00293 2.76510 A71 1.90104 0.00005 0.00000 -0.00213 -0.00233 1.89871 A72 1.91464 0.00043 0.00000 0.00595 0.00606 1.92070 A73 1.86525 -0.00022 0.00000 0.00038 0.00046 1.86571 D1 0.00232 0.00001 0.00000 -0.00476 -0.00476 -0.00243 D2 -2.96907 0.00006 0.00000 -0.00484 -0.00485 -2.97391 D3 2.97441 -0.00001 0.00000 -0.00572 -0.00569 2.96872 D4 0.00302 0.00004 0.00000 -0.00580 -0.00578 -0.00276 D5 0.01855 0.00000 0.00000 0.00211 0.00212 0.02067 D6 1.82388 0.00014 0.00000 0.00619 0.00621 1.83009 D7 -2.72645 0.00002 0.00000 -0.00266 -0.00270 -2.72915 D8 -2.95279 0.00003 0.00000 0.00304 0.00301 -2.94977 D9 -1.14746 0.00017 0.00000 0.00711 0.00711 -1.14035 D10 0.58540 0.00005 0.00000 -0.00173 -0.00181 0.58359 D11 2.95508 -0.00008 0.00000 0.00727 0.00726 2.96234 D12 1.15181 -0.00020 0.00000 0.00632 0.00630 1.15811 D13 -0.58510 0.00003 0.00000 -0.00756 -0.00748 -0.59258 D14 -0.01558 -0.00003 0.00000 0.00717 0.00716 -0.00842 D15 -1.81885 -0.00015 0.00000 0.00623 0.00620 -1.81265 D16 2.72743 0.00008 0.00000 -0.00765 -0.00758 2.71985 D17 3.03173 0.00030 0.00000 -0.00480 -0.00484 3.02689 D18 -1.01576 0.00006 0.00000 -0.01016 -0.01021 -1.02597 D19 0.93488 -0.00045 0.00000 -0.00958 -0.00964 0.92523 D20 -2.53222 -0.00012 0.00000 -0.00368 -0.00352 -2.53574 D21 -1.55544 -0.00004 0.00000 0.04041 0.04048 -1.51495 D22 2.70812 0.00021 0.00000 0.03836 0.03832 2.74643 D23 0.55179 -0.00012 0.00000 0.03101 0.03099 0.58278 D24 1.20221 0.00003 0.00000 0.02624 0.02635 1.22856 D25 -0.81743 0.00028 0.00000 0.02418 0.02418 -0.79324 D26 -2.97375 -0.00005 0.00000 0.01683 0.01686 -2.95689 D27 0.99175 -0.00013 0.00000 -0.01095 -0.01091 0.98084 D28 -3.06415 0.00015 0.00000 -0.00367 -0.00368 -3.06783 D29 -0.95643 0.00044 0.00000 0.00052 0.00046 -0.95598 D30 2.53434 0.00018 0.00000 -0.00178 -0.00186 2.53248 D31 -0.56795 0.00001 0.00000 0.02580 0.02583 -0.54212 D32 1.53318 0.00006 0.00000 0.02446 0.02425 1.55743 D33 -2.72640 -0.00014 0.00000 0.02385 0.02385 -2.70255 D34 2.95623 -0.00003 0.00000 0.02153 0.02155 2.97778 D35 -1.22582 0.00002 0.00000 0.02019 0.01997 -1.20585 D36 0.79778 -0.00018 0.00000 0.01958 0.01957 0.81736 D37 0.01350 0.00006 0.00000 0.01033 0.01035 0.02384 D38 0.02839 0.00010 0.00000 0.01668 0.01664 0.04503 D39 -1.76295 -0.00003 0.00000 0.00018 0.00023 -1.76272 D40 1.87021 0.00001 0.00000 -0.00754 -0.00748 1.86274 D41 -0.49801 -0.00016 0.00000 0.00491 0.00496 -0.49305 D42 -0.88902 -0.00001 0.00000 0.00323 0.00332 -0.88570 D43 0.01184 -0.00001 0.00000 0.01662 0.01666 0.02850 D44 0.02674 0.00003 0.00000 0.02297 0.02295 0.04969 D45 -1.76460 -0.00010 0.00000 0.00647 0.00654 -1.75806 D46 1.86856 -0.00006 0.00000 -0.00125 -0.00116 1.86740 D47 -0.49966 -0.00023 0.00000 0.01120 0.01127 -0.48839 D48 -0.89067 -0.00008 0.00000 0.00952 0.00963 -0.88104 D49 1.78420 0.00000 0.00000 0.01402 0.01396 1.79816 D50 1.79910 0.00004 0.00000 0.02036 0.02025 1.81935 D51 0.00776 -0.00009 0.00000 0.00386 0.00384 0.01160 D52 -2.64227 -0.00005 0.00000 -0.00386 -0.00387 -2.64613 D53 1.27270 -0.00023 0.00000 0.00859 0.00857 1.28127 D54 0.88169 -0.00007 0.00000 0.00691 0.00693 0.88862 D55 -1.85906 0.00013 0.00000 0.01073 0.01072 -1.84834 D56 -1.84416 0.00017 0.00000 0.01708 0.01701 -1.82715 D57 2.64768 0.00004 0.00000 0.00058 0.00060 2.64828 D58 -0.00234 0.00008 0.00000 -0.00714 -0.00710 -0.00944 D59 -2.37056 -0.00010 0.00000 0.00531 0.00533 -2.36523 D60 -2.76157 0.00005 0.00000 0.00362 0.00369 -2.75788 D61 0.51972 0.00020 0.00000 0.00401 0.00396 0.52369 D62 0.53462 0.00024 0.00000 0.01036 0.01025 0.54487 D63 -1.25672 0.00012 0.00000 -0.00614 -0.00616 -1.26288 D64 2.37644 0.00015 0.00000 -0.01386 -0.01386 2.36258 D65 0.00822 -0.00002 0.00000 -0.00141 -0.00142 0.00680 D66 -0.38279 0.00013 0.00000 -0.00310 -0.00306 -0.38585 D67 0.91513 0.00006 0.00000 -0.00103 -0.00112 0.91401 D68 0.93002 0.00010 0.00000 0.00532 0.00517 0.93520 D69 -0.86131 -0.00003 0.00000 -0.01118 -0.01124 -0.87255 D70 2.77185 0.00001 0.00000 -0.01890 -0.01894 2.75291 D71 0.40362 -0.00016 0.00000 -0.00645 -0.00650 0.39712 D72 0.01262 -0.00001 0.00000 -0.00814 -0.00814 0.00447 D73 1.20687 -0.00013 0.00000 0.00040 0.00040 1.20728 D74 -1.94830 -0.00014 0.00000 -0.00253 -0.00253 -1.95082 D75 0.80014 -0.00017 0.00000 -0.00255 -0.00250 0.79764 D76 -2.35503 -0.00018 0.00000 -0.00547 -0.00543 -2.36046 D77 -0.43817 -0.00027 0.00000 -0.00044 -0.00044 -0.43861 D78 2.68985 -0.00028 0.00000 -0.00337 -0.00337 2.68647 D79 -3.11827 -0.00008 0.00000 0.00635 0.00635 -3.11193 D80 0.00974 -0.00010 0.00000 0.00342 0.00342 0.01316 D81 1.27709 0.00026 0.00000 0.01025 0.01023 1.28732 D82 -1.87808 0.00024 0.00000 0.00732 0.00730 -1.87078 D83 0.73347 0.00026 0.00000 0.02081 0.02078 0.75425 D84 -2.42170 0.00025 0.00000 0.01788 0.01785 -2.40385 D85 0.08454 0.00006 0.00000 0.09634 0.09637 0.18091 D86 2.63689 -0.00004 0.00000 0.01841 0.01840 2.65529 D87 1.48653 0.00036 0.00000 0.08878 0.08882 1.57535 D88 -2.24430 0.00026 0.00000 0.01086 0.01085 -2.23345 D89 -2.56705 0.00014 0.00000 0.08047 0.08053 -2.48652 D90 -0.01470 0.00004 0.00000 0.00255 0.00256 -0.01214 D91 -0.56574 -0.00048 0.00000 0.07739 0.07746 -0.48828 D92 1.98661 -0.00058 0.00000 -0.00053 -0.00051 1.98611 D93 -1.20591 0.00012 0.00000 -0.00089 -0.00085 -1.20676 D94 1.94819 0.00006 0.00000 -0.00439 -0.00435 1.94385 D95 -0.80374 0.00011 0.00000 -0.00230 -0.00228 -0.80602 D96 2.35036 0.00005 0.00000 -0.00580 -0.00578 2.34458 D97 3.12330 0.00003 0.00000 0.01215 0.01211 3.13541 D98 -0.00578 -0.00003 0.00000 0.00865 0.00861 0.00282 D99 0.44088 0.00006 0.00000 0.00433 0.00432 0.44520 D100 -2.68820 -0.00001 0.00000 0.00083 0.00082 -2.68738 D101 -1.26228 -0.00011 0.00000 0.00030 0.00035 -1.26193 D102 1.89182 -0.00017 0.00000 -0.00320 -0.00315 1.88867 D103 -0.72156 -0.00011 0.00000 -0.00489 -0.00493 -0.72649 D104 2.43254 -0.00018 0.00000 -0.00839 -0.00843 2.42411 D105 -2.64830 0.00024 0.00000 0.01783 0.01789 -2.63040 D106 -0.13602 0.00004 0.00000 0.06555 0.06566 -0.07036 D107 -0.01470 0.00004 0.00000 0.00247 0.00250 -0.01220 D108 2.49757 -0.00016 0.00000 0.05019 0.05027 2.54784 D109 2.20169 0.00028 0.00000 0.00664 0.00665 2.20834 D110 -1.56922 0.00009 0.00000 0.05436 0.05442 -1.51480 D111 -2.02477 0.00056 0.00000 0.01377 0.01374 -2.01103 D112 0.48751 0.00037 0.00000 0.06149 0.06151 0.54902 D113 -0.01332 0.00006 0.00000 0.00196 0.00196 -0.01136 D114 3.11751 0.00006 0.00000 -0.00035 -0.00036 3.11715 D115 0.01186 -0.00002 0.00000 -0.00641 -0.00641 0.00545 D116 -3.11977 -0.00009 0.00000 -0.00928 -0.00925 -3.12902 D117 0.01141 0.00003 0.00000 -0.03763 -0.03764 -0.02623 D118 0.83703 -0.00009 0.00000 -0.02186 -0.02193 0.81510 D119 -2.07202 -0.00016 0.00000 -0.03949 -0.03949 -2.11151 D120 2.17516 -0.00017 0.00000 -0.04208 -0.04212 2.13303 D121 -0.81803 0.00009 0.00000 -0.01707 -0.01702 -0.83505 D122 0.00759 -0.00002 0.00000 -0.00130 -0.00131 0.00629 D123 -2.90145 -0.00010 0.00000 -0.01893 -0.01888 -2.92033 D124 1.34572 -0.00011 0.00000 -0.02152 -0.02150 1.32422 D125 2.09830 0.00025 0.00000 -0.04236 -0.04217 2.05613 D126 2.92392 0.00014 0.00000 -0.02659 -0.02645 2.89747 D127 0.01487 0.00006 0.00000 -0.04423 -0.04402 -0.02915 D128 -2.02114 0.00005 0.00000 -0.04682 -0.04665 -2.06779 D129 -2.15148 0.00018 0.00000 -0.04060 -0.04060 -2.19208 D130 -1.32586 0.00007 0.00000 -0.02483 -0.02489 -1.35074 D131 2.04828 -0.00001 0.00000 -0.04246 -0.04245 2.00583 D132 0.01227 -0.00002 0.00000 -0.04505 -0.04508 -0.03281 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.066024 0.001800 NO RMS Displacement 0.011539 0.001200 NO Predicted change in Energy=-2.988683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035654 0.733674 -0.368653 2 1 0 1.479762 1.282678 -1.213029 3 6 0 1.083551 -0.662565 -0.333239 4 1 0 1.563206 -1.223527 -1.149677 5 6 0 0.337189 -1.321290 0.641443 6 1 0 0.214985 -2.416107 0.596045 7 6 0 0.243199 1.392014 0.568344 8 1 0 0.040063 2.469851 0.456558 9 6 0 -1.599312 -0.766936 -0.114088 10 1 0 -2.047814 -1.427139 0.634564 11 6 0 -1.670794 0.639877 -0.133353 12 1 0 -2.175435 1.271431 0.601772 13 6 0 -1.473980 -1.215472 -1.528837 14 6 0 -1.576221 1.059624 -1.558092 15 8 0 -1.589611 2.131456 -2.141493 16 8 0 -1.403623 -2.300890 -2.082565 17 8 0 -1.454337 -0.086240 -2.368043 18 6 0 0.155677 -0.693668 1.981768 19 1 0 1.037508 -0.996316 2.613887 20 1 0 -0.758508 -1.107048 2.483095 21 6 0 0.083106 0.827103 1.937775 22 1 0 0.911590 1.248291 2.573700 23 1 0 -0.883101 1.179113 2.386006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100731 0.000000 3 C 1.397508 2.171401 0.000000 4 H 2.172313 2.508394 1.100599 0.000000 5 C 2.393956 3.394877 1.393191 2.172737 0.000000 6 H 3.394887 4.307368 2.166307 2.507487 1.102551 7 C 1.392609 2.171251 2.395900 3.396332 2.715916 8 H 2.164829 2.503923 3.394801 4.305925 3.807258 9 C 3.042972 3.858664 2.693821 3.358934 2.151318 10 H 3.896580 4.816691 3.365511 4.032920 2.387361 11 C 2.718276 3.391887 3.053313 3.868326 2.911783 12 H 3.397352 4.080943 3.903277 4.823881 3.610686 13 C 3.382818 3.881376 2.876825 3.060772 2.828718 14 C 2.888408 3.083481 3.397143 3.903278 3.764019 15 O 3.462481 3.317156 4.268739 4.709551 4.835157 16 O 4.253957 4.681022 3.454025 3.291363 3.377908 17 O 3.296950 3.437577 3.303551 3.447231 3.713747 18 C 2.887238 3.983199 2.494228 3.473879 1.491083 19 H 3.447957 4.476012 2.966321 3.806888 2.118157 20 H 3.839237 4.937811 3.394478 4.312883 2.153633 21 C 2.497135 3.476458 2.894391 3.991007 2.522029 22 H 2.989593 3.829271 3.482992 4.516417 3.265931 23 H 3.386471 4.306612 3.828027 4.925257 3.283995 6 7 8 9 10 6 H 0.000000 7 C 3.808326 0.000000 8 H 4.891077 1.102494 0.000000 9 C 2.552592 2.919182 3.672870 0.000000 10 H 2.469778 3.633284 4.424641 1.094305 0.000000 11 C 3.664317 2.172891 2.573680 1.408760 2.237051 12 H 4.394550 2.421868 2.523039 2.235915 2.701785 13 C 2.968038 3.761097 4.451486 1.489432 2.248198 14 C 4.464238 2.818244 2.942775 2.328519 3.348750 15 O 5.606337 3.353980 3.085485 3.537110 4.536524 16 O 3.131792 4.834965 5.593867 2.503240 2.925955 17 O 4.123194 3.699896 4.092090 2.358957 3.341538 18 C 2.211457 2.521011 3.513899 2.734587 2.684830 19 H 2.600776 3.243346 4.202770 3.800957 3.690872 20 H 2.494450 3.303785 4.187932 2.750997 2.276365 21 C 3.512270 1.489998 2.212346 3.095421 3.364638 22 H 4.221871 2.118692 2.595007 4.194040 4.435792 23 H 4.163575 2.148901 2.498201 3.248159 3.349128 11 12 13 14 15 11 C 0.000000 12 H 1.092672 0.000000 13 C 2.329899 3.349063 0.000000 14 C 1.488291 2.251429 2.277580 0.000000 15 O 2.502804 2.933997 3.404504 1.220394 0.000000 16 O 3.538209 4.534627 1.220532 3.405571 4.436638 17 O 2.359648 3.344107 1.407059 1.408503 2.233339 18 C 3.096462 3.346652 3.905433 4.313248 5.294208 19 H 4.190388 4.417497 4.849511 5.335154 6.268840 20 H 3.275639 3.347270 4.076672 4.657715 5.706615 21 C 2.720439 2.661454 4.314398 3.876663 4.597798 22 H 3.790384 3.663162 5.347138 4.826645 5.410087 23 H 2.694143 2.205026 4.627005 4.006320 4.680210 16 17 18 19 20 16 O 0.000000 17 O 2.233549 0.000000 18 C 4.640408 4.677816 0.000000 19 H 5.451394 5.644214 1.126408 0.000000 20 H 4.763054 5.005973 1.121582 1.804173 0.000000 21 C 5.306396 4.662402 1.523137 2.166302 2.178676 22 H 6.295849 5.639097 2.166332 2.248495 2.888782 23 H 5.687662 4.952617 2.179398 2.910869 2.291611 21 22 23 21 C 0.000000 22 H 1.126138 0.000000 23 H 1.121775 1.805805 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 -0.839629 0.676333 1.443351 2 1 0 -0.339948 1.220096 2.259592 3 6 0 -0.839571 -0.721048 1.424537 4 1 0 -0.338426 -1.288040 2.223720 5 6 0 -1.301711 -1.362932 0.277632 6 1 0 -1.160094 -2.449912 0.159160 7 6 0 -1.297645 1.352717 0.315483 8 1 0 -1.143157 2.440676 0.226202 9 6 0 0.278136 -0.705886 -1.026417 10 1 0 -0.131531 -1.358707 -1.803270 11 6 0 0.275043 0.702840 -1.035727 12 1 0 -0.145717 1.343017 -1.814872 13 6 0 1.469503 -1.133019 -0.241171 14 6 0 1.456343 1.144518 -0.245499 15 8 0 1.930433 2.226617 0.060545 16 8 0 1.960801 -2.209915 0.056517 17 8 0 2.148579 0.009699 0.220202 18 6 0 -2.407750 -0.752947 -0.514785 19 1 0 -3.376667 -1.107716 -0.062974 20 1 0 -2.384619 -1.133155 -1.569703 21 6 0 -2.393158 0.770111 -0.509451 22 1 0 -3.367583 1.140667 -0.083576 23 1 0 -2.328127 1.157740 -1.560115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582876 0.8608441 0.6526794 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.8598285004 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=895364. SCF Done: E(RAM1) = -0.514090785737E-01 A.U. after 14 cycles Convg = 0.4535D-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 0.000039980 -0.000083630 -0.000419673 2 1 0.000054864 -0.000005104 0.000009232 3 6 0.000141132 0.000754962 -0.000316177 4 1 0.000080731 0.000027485 0.000023481 5 6 0.000209927 -0.000228665 0.000582653 6 1 -0.000049599 0.000084826 -0.000106145 7 6 -0.000658484 -0.000366225 -0.000191571 8 1 -0.000221096 -0.000201245 0.000076417 9 6 -0.001248075 -0.000773517 0.001622045 10 1 0.000105501 0.000781028 -0.000148847 11 6 0.001274786 -0.000464603 -0.000522870 12 1 0.000547304 0.000065827 -0.000056208 13 6 -0.000204587 -0.000863524 0.000176328 14 6 -0.000618242 0.000762836 0.000337710 15 8 -0.000064121 0.000713890 -0.000279160 16 8 0.000245984 -0.000390754 -0.000062626 17 8 0.000242822 0.000202464 -0.001313804 18 6 0.000349598 0.000202547 -0.000481606 19 1 -0.000408472 -0.000461279 0.000286104 20 1 -0.000189006 -0.000155418 -0.000055995 21 6 0.000738975 -0.000170552 -0.000296932 22 1 -0.000481792 0.000426282 0.000403016 23 1 0.000111870 0.000142369 0.000734627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622045 RMS 0.000498651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001216411 RMS 0.000178083 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 23 24 25 26 39 40 41 45 46 47 48 49 Eigenvalues --- -0.06627 -0.00045 0.00140 0.00275 0.00418 Eigenvalues --- 0.00652 0.00755 0.00850 0.00932 0.01024 Eigenvalues --- 0.01134 0.01328 0.01468 0.01547 0.01813 Eigenvalues --- 0.01844 0.02002 0.02057 0.02115 0.02284 Eigenvalues --- 0.02474 0.02605 0.02864 0.03160 0.03205 Eigenvalues --- 0.04074 0.04435 0.04595 0.04924 0.05300 Eigenvalues --- 0.05585 0.06591 0.07860 0.09295 0.09685 Eigenvalues --- 0.11271 0.11452 0.11566 0.11647 0.14900 Eigenvalues --- 0.19018 0.20211 0.21387 0.22889 0.25366 Eigenvalues --- 0.26601 0.28419 0.28624 0.28886 0.29948 Eigenvalues --- 0.32439 0.34895 0.35462 0.35831 0.39327 Eigenvalues --- 0.41326 0.41440 0.44958 0.52285 0.54864 Eigenvalues --- 0.60295 0.93604 0.949711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44461 0.40391 0.28565 0.19083 0.16541 R22 R17 D24 D35 D118 1 0.14062 0.13468 0.13052 -0.12487 0.12038 RFO step: Lambda0=9.692846074D-07 Lambda=-4.46616055D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.01141214 RMS(Int)= 0.00026729 Iteration 2 RMS(Cart)= 0.00017241 RMS(Int)= 0.00012173 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00001 0.00001 2.08009 R2 2.64091 -0.00029 0.00000 -0.00015 -0.00017 2.64074 R3 2.63165 0.00015 0.00000 0.00120 0.00118 2.63283 R4 2.07983 0.00000 0.00000 -0.00002 -0.00002 2.07981 R5 2.63275 0.00065 0.00000 0.00071 0.00071 2.63346 R6 2.08352 0.00005 0.00000 -0.00022 -0.00020 2.08331 R7 4.06540 0.00007 0.00000 0.01647 0.01665 4.08205 R8 2.81774 -0.00022 0.00000 -0.00235 -0.00227 2.81547 R9 4.82370 -0.00007 0.00000 0.00855 0.00862 4.83232 R10 2.08341 -0.00001 0.00000 0.00005 0.00004 2.08346 R11 4.10617 -0.00028 0.00000 -0.01789 -0.01775 4.08842 R12 2.81569 0.00029 0.00000 0.00045 0.00049 2.81618 R13 4.86355 -0.00031 0.00000 -0.01540 -0.01539 4.84816 R14 2.06794 -0.00071 0.00000 -0.00192 -0.00193 2.06600 R15 2.66217 0.00015 0.00000 0.00007 -0.00005 2.66212 R16 2.81462 0.00062 0.00000 0.00175 0.00174 2.81635 R17 5.16762 0.00005 0.00000 0.01094 0.01090 5.17852 R18 5.19863 -0.00001 0.00000 0.02964 0.02946 5.22809 R19 4.24848 0.00011 0.00000 0.00486 0.00487 4.25335 R20 2.06485 -0.00025 0.00000 0.00022 0.00022 2.06507 R21 2.81246 0.00064 0.00000 0.00232 0.00231 2.81477 R22 5.14089 0.00009 0.00000 -0.01641 -0.01657 5.12431 R23 5.09119 0.00038 0.00000 -0.05053 -0.05066 5.04053 R24 2.30647 0.00039 0.00000 0.00008 0.00008 2.30655 R25 2.65896 0.00122 0.00000 0.00890 0.00892 2.66787 R26 2.30621 0.00076 0.00000 0.00090 0.00090 2.30711 R27 2.66168 0.00094 0.00000 0.00009 0.00010 2.66178 R28 2.12860 -0.00004 0.00000 0.00006 0.00006 2.12866 R29 2.11948 0.00013 0.00000 0.00068 0.00069 2.12017 R30 2.87831 0.00018 0.00000 0.00257 0.00268 2.88099 R31 2.12809 0.00003 0.00000 -0.00062 -0.00062 2.12747 R32 2.11985 -0.00003 0.00000 0.00174 0.00202 2.12187 A1 2.09893 0.00005 0.00000 0.00080 0.00082 2.09975 A2 2.10591 0.00009 0.00000 -0.00019 -0.00016 2.10575 A3 2.06549 -0.00012 0.00000 -0.00063 -0.00068 2.06481 A4 2.10060 -0.00006 0.00000 0.00022 0.00024 2.10083 A5 2.06208 0.00004 0.00000 -0.00054 -0.00058 2.06150 A6 2.10768 0.00003 0.00000 0.00042 0.00043 2.10811 A7 2.09448 0.00008 0.00000 0.00138 0.00132 2.09580 A8 1.68574 -0.00005 0.00000 0.00070 0.00082 1.68656 A9 2.08871 0.00008 0.00000 -0.00105 -0.00102 2.08769 A10 2.02805 -0.00013 0.00000 0.00106 0.00109 2.02914 A11 2.09300 -0.00006 0.00000 -0.00221 -0.00228 2.09072 A12 1.69141 0.00003 0.00000 0.00168 0.00181 1.69323 A13 2.09474 0.00012 0.00000 0.00328 0.00335 2.09810 A14 2.03091 -0.00008 0.00000 -0.00156 -0.00155 2.02936 A15 1.54399 0.00013 0.00000 0.00940 0.00943 1.55343 A16 1.88368 -0.00014 0.00000 -0.00240 -0.00251 1.88117 A17 1.75203 -0.00005 0.00000 -0.01383 -0.01380 1.73822 A18 0.87821 -0.00002 0.00000 -0.00498 -0.00492 0.87329 A19 1.27782 0.00016 0.00000 0.01323 0.01329 1.29111 A20 2.32547 -0.00012 0.00000 -0.00298 -0.00315 2.32232 A21 1.58068 -0.00006 0.00000 -0.01502 -0.01503 1.56564 A22 0.86050 -0.00007 0.00000 -0.00204 -0.00201 0.85849 A23 0.97670 -0.00006 0.00000 -0.00572 -0.00563 0.97107 A24 2.20314 -0.00012 0.00000 -0.00024 -0.00028 2.20285 A25 2.09744 0.00010 0.00000 0.00409 0.00413 2.10157 A26 1.32313 -0.00002 0.00000 0.00295 0.00299 1.32613 A27 0.93327 -0.00008 0.00000 0.00089 0.00109 0.93437 A28 1.86712 0.00005 0.00000 -0.00111 -0.00111 1.86601 A29 1.58709 -0.00001 0.00000 0.00537 0.00526 1.59235 A30 1.72327 0.00005 0.00000 0.01281 0.01264 1.73590 A31 2.32137 -0.00009 0.00000 -0.01514 -0.01509 2.30628 A32 2.55675 -0.00013 0.00000 -0.02072 -0.02065 2.53610 A33 1.87188 0.00009 0.00000 0.00233 0.00226 1.87414 A34 1.56028 -0.00007 0.00000 -0.00257 -0.00257 1.55771 A35 1.72698 -0.00002 0.00000 0.00336 0.00336 1.73034 A36 0.89079 0.00005 0.00000 0.00911 0.00921 0.90000 A37 2.30931 0.00012 0.00000 0.00406 0.00395 2.31326 A38 1.30967 -0.00009 0.00000 -0.00795 -0.00795 1.30172 A39 1.54744 -0.00009 0.00000 0.00595 0.00594 1.55338 A40 0.86056 0.00005 0.00000 0.00260 0.00263 0.86320 A41 0.98722 0.00006 0.00000 0.01071 0.01085 0.99808 A42 2.20362 -0.00011 0.00000 0.00017 0.00019 2.20381 A43 1.86660 0.00026 0.00000 0.00246 0.00249 1.86909 A44 1.59640 0.00002 0.00000 -0.00475 -0.00481 1.59159 A45 1.74391 -0.00007 0.00000 -0.01555 -0.01577 1.72814 A46 2.10643 -0.00015 0.00000 -0.00414 -0.00417 2.10226 A47 1.31375 -0.00011 0.00000 0.00284 0.00283 1.31659 A48 0.91500 -0.00007 0.00000 0.00441 0.00468 0.91968 A49 2.30290 0.00004 0.00000 0.00516 0.00520 2.30809 A50 2.53250 -0.00004 0.00000 0.01715 0.01726 2.54975 A51 2.35123 -0.00013 0.00000 -0.00061 -0.00061 2.35062 A52 1.90288 0.00001 0.00000 0.00020 0.00019 1.90306 A53 2.02898 0.00012 0.00000 0.00046 0.00047 2.02944 A54 2.35270 -0.00009 0.00000 -0.00213 -0.00211 2.35059 A55 1.90344 -0.00005 0.00000 0.00012 0.00009 1.90353 A56 2.02701 0.00014 0.00000 0.00202 0.00204 2.02905 A57 1.88464 -0.00026 0.00000 -0.00159 -0.00159 1.88305 A58 1.87135 -0.00004 0.00000 -0.00181 -0.00168 1.86967 A59 1.92397 0.00002 0.00000 0.00262 0.00262 1.92659 A60 1.98242 -0.00006 0.00000 -0.00087 -0.00101 1.98142 A61 2.75270 -0.00007 0.00000 0.00432 0.00433 2.75703 A62 1.54483 0.00003 0.00000 -0.01433 -0.01441 1.53042 A63 1.86318 -0.00004 0.00000 -0.00060 -0.00065 1.86253 A64 1.89840 0.00008 0.00000 0.00514 0.00516 1.90356 A65 1.91992 0.00004 0.00000 -0.00433 -0.00427 1.91565 A66 1.98228 -0.00006 0.00000 -0.00092 -0.00109 1.98120 A67 1.87356 0.00007 0.00000 0.00746 0.00780 1.88135 A68 1.91858 0.00011 0.00000 -0.00034 -0.00039 1.91819 A69 1.55479 -0.00003 0.00000 0.01403 0.01396 1.56874 A70 2.76510 -0.00007 0.00000 -0.00638 -0.00731 2.75779 A71 1.89871 0.00012 0.00000 0.00786 0.00795 1.90665 A72 1.92070 -0.00010 0.00000 -0.00554 -0.00545 1.91525 A73 1.86571 -0.00015 0.00000 -0.00858 -0.00897 1.85675 D1 -0.00243 -0.00002 0.00000 -0.00590 -0.00589 -0.00832 D2 -2.97391 -0.00003 0.00000 -0.00656 -0.00653 -2.98044 D3 2.96872 0.00004 0.00000 -0.00598 -0.00602 2.96269 D4 -0.00276 0.00004 0.00000 -0.00665 -0.00666 -0.00942 D5 0.02067 -0.00001 0.00000 -0.00316 -0.00312 0.01755 D6 1.83009 -0.00004 0.00000 -0.00218 -0.00215 1.82794 D7 -2.72915 0.00008 0.00000 -0.00137 -0.00139 -2.73055 D8 -2.94977 -0.00007 0.00000 -0.00318 -0.00308 -2.95286 D9 -1.14035 -0.00010 0.00000 -0.00219 -0.00212 -1.14247 D10 0.58359 0.00002 0.00000 -0.00138 -0.00136 0.58223 D11 2.96234 -0.00011 0.00000 -0.00606 -0.00612 2.95622 D12 1.15811 0.00001 0.00000 -0.00262 -0.00267 1.15544 D13 -0.59258 -0.00005 0.00000 -0.00204 -0.00204 -0.59462 D14 -0.00842 -0.00010 0.00000 -0.00671 -0.00674 -0.01516 D15 -1.81265 0.00001 0.00000 -0.00326 -0.00329 -1.81594 D16 2.71985 -0.00004 0.00000 -0.00269 -0.00266 2.71719 D17 3.02689 0.00021 0.00000 0.01237 0.01239 3.03928 D18 -1.02597 0.00009 0.00000 0.01524 0.01522 -1.01076 D19 0.92523 0.00008 0.00000 0.00740 0.00746 0.93269 D20 -2.53574 -0.00009 0.00000 -0.00225 -0.00221 -2.53795 D21 -1.51495 -0.00015 0.00000 0.01424 0.01423 -1.50073 D22 2.74643 -0.00010 0.00000 0.01459 0.01458 2.76101 D23 0.58278 -0.00012 0.00000 0.01890 0.01891 0.60170 D24 1.22856 -0.00004 0.00000 0.01821 0.01823 1.24679 D25 -0.79324 0.00001 0.00000 0.01856 0.01858 -0.77466 D26 -2.95689 -0.00001 0.00000 0.02287 0.02292 -2.93397 D27 0.98084 0.00021 0.00000 0.01544 0.01546 0.99630 D28 -3.06783 0.00008 0.00000 0.01516 0.01519 -3.05265 D29 -0.95598 -0.00008 0.00000 0.01078 0.01076 -0.94521 D30 2.53248 0.00006 0.00000 -0.00411 -0.00417 2.52830 D31 -0.54212 -0.00017 0.00000 0.01824 0.01821 -0.52391 D32 1.55743 0.00000 0.00000 0.03265 0.03295 1.59038 D33 -2.70255 -0.00008 0.00000 0.02643 0.02643 -2.67612 D34 2.97778 -0.00009 0.00000 0.02016 0.02009 2.99787 D35 -1.20585 0.00008 0.00000 0.03457 0.03482 -1.17103 D36 0.81736 0.00000 0.00000 0.02836 0.02830 0.84566 D37 0.02384 -0.00003 0.00000 -0.01743 -0.01741 0.00643 D38 0.04503 -0.00011 0.00000 -0.02511 -0.02513 0.01990 D39 -1.76272 0.00004 0.00000 -0.01600 -0.01593 -1.77866 D40 1.86274 0.00008 0.00000 -0.01174 -0.01170 1.85103 D41 -0.49305 -0.00006 0.00000 -0.01608 -0.01607 -0.50912 D42 -0.88570 -0.00007 0.00000 -0.02292 -0.02281 -0.90850 D43 0.02850 -0.00006 0.00000 -0.02593 -0.02588 0.00262 D44 0.04969 -0.00014 0.00000 -0.03362 -0.03361 0.01608 D45 -1.75806 0.00002 0.00000 -0.02451 -0.02441 -1.78247 D46 1.86740 0.00006 0.00000 -0.02024 -0.02018 1.84722 D47 -0.48839 -0.00008 0.00000 -0.02459 -0.02454 -0.51293 D48 -0.88104 -0.00009 0.00000 -0.03142 -0.03128 -0.91232 D49 1.79816 -0.00004 0.00000 -0.00700 -0.00704 1.79112 D50 1.81935 -0.00012 0.00000 -0.01468 -0.01477 1.80458 D51 0.01160 0.00003 0.00000 -0.00557 -0.00557 0.00603 D52 -2.64613 0.00007 0.00000 -0.00130 -0.00134 -2.64747 D53 1.28127 -0.00007 0.00000 -0.00565 -0.00570 1.27557 D54 0.88862 -0.00008 0.00000 -0.01249 -0.01244 0.87618 D55 -1.84834 0.00006 0.00000 -0.00028 -0.00030 -1.84864 D56 -1.82715 -0.00002 0.00000 -0.00796 -0.00802 -1.83517 D57 2.64828 0.00013 0.00000 0.00114 0.00118 2.64946 D58 -0.00944 0.00017 0.00000 0.00541 0.00541 -0.00403 D59 -2.36523 0.00003 0.00000 0.00106 0.00104 -2.36419 D60 -2.75788 0.00002 0.00000 -0.00577 -0.00570 -2.76357 D61 0.52369 -0.00003 0.00000 -0.01485 -0.01486 0.50883 D62 0.54487 -0.00011 0.00000 -0.02253 -0.02258 0.52229 D63 -1.26288 0.00004 0.00000 -0.01342 -0.01338 -1.27626 D64 2.36258 0.00008 0.00000 -0.00915 -0.00915 2.35343 D65 0.00680 -0.00006 0.00000 -0.01350 -0.01352 -0.00672 D66 -0.38585 -0.00007 0.00000 -0.02034 -0.02025 -0.40611 D67 0.91401 -0.00003 0.00000 -0.01878 -0.01885 0.89517 D68 0.93520 -0.00011 0.00000 -0.02646 -0.02657 0.90863 D69 -0.87255 0.00005 0.00000 -0.01735 -0.01737 -0.88992 D70 2.75291 0.00009 0.00000 -0.01309 -0.01314 2.73977 D71 0.39712 -0.00005 0.00000 -0.01743 -0.01751 0.37962 D72 0.00447 -0.00006 0.00000 -0.02427 -0.02424 -0.01977 D73 1.20728 0.00004 0.00000 -0.00200 -0.00196 1.20531 D74 -1.95082 0.00007 0.00000 0.00206 0.00208 -1.94875 D75 0.79764 0.00002 0.00000 -0.00022 -0.00021 0.79743 D76 -2.36046 0.00005 0.00000 0.00384 0.00383 -2.35663 D77 -0.43861 -0.00011 0.00000 -0.00576 -0.00573 -0.44434 D78 2.68647 -0.00008 0.00000 -0.00169 -0.00169 2.68479 D79 -3.11193 -0.00012 0.00000 -0.01061 -0.01059 -3.12252 D80 0.01316 -0.00009 0.00000 -0.00655 -0.00655 0.00661 D81 1.28732 -0.00010 0.00000 -0.00805 -0.00796 1.27936 D82 -1.87078 -0.00007 0.00000 -0.00399 -0.00392 -1.87470 D83 0.75425 -0.00011 0.00000 0.00103 0.00086 0.75511 D84 -2.40385 -0.00008 0.00000 0.00509 0.00490 -2.39895 D85 0.18091 -0.00022 0.00000 0.03336 0.03332 0.21423 D86 2.65529 -0.00001 0.00000 0.01129 0.01115 2.66644 D87 1.57535 0.00002 0.00000 0.04863 0.04865 1.62400 D88 -2.23345 0.00023 0.00000 0.02656 0.02648 -2.20697 D89 -2.48652 -0.00011 0.00000 0.04623 0.04627 -2.44025 D90 -0.01214 0.00011 0.00000 0.02416 0.02410 0.01196 D91 -0.48828 -0.00009 0.00000 0.04348 0.04344 -0.44484 D92 1.98611 0.00012 0.00000 0.02140 0.02126 2.00737 D93 -1.20676 -0.00001 0.00000 0.00512 0.00514 -1.20161 D94 1.94385 -0.00003 0.00000 0.00190 0.00188 1.94572 D95 -0.80602 -0.00001 0.00000 0.00802 0.00803 -0.79799 D96 2.34458 -0.00003 0.00000 0.00479 0.00476 2.34934 D97 3.13541 -0.00017 0.00000 0.00059 0.00065 3.13606 D98 0.00282 -0.00020 0.00000 -0.00264 -0.00261 0.00021 D99 0.44520 -0.00014 0.00000 0.00328 0.00329 0.44849 D100 -2.68738 -0.00016 0.00000 0.00005 0.00002 -2.68736 D101 -1.26193 0.00015 0.00000 -0.00069 -0.00065 -1.26259 D102 1.88867 0.00012 0.00000 -0.00392 -0.00392 1.88475 D103 -0.72649 0.00019 0.00000 0.00030 0.00010 -0.72639 D104 2.42411 0.00016 0.00000 -0.00293 -0.00316 2.42095 D105 -2.63040 -0.00004 0.00000 0.01207 0.01221 -2.61820 D106 -0.07036 0.00013 0.00000 0.08879 0.08859 0.01823 D107 -0.01220 0.00011 0.00000 0.02423 0.02428 0.01207 D108 2.54784 0.00027 0.00000 0.10094 0.10066 2.64851 D109 2.20834 0.00000 0.00000 0.02541 0.02549 2.23383 D110 -1.51480 0.00016 0.00000 0.10212 0.10187 -1.41292 D111 -2.01103 -0.00029 0.00000 0.02324 0.02329 -1.98773 D112 0.54902 -0.00013 0.00000 0.09995 0.09968 0.64870 D113 -0.01136 -0.00003 0.00000 0.00487 0.00490 -0.00646 D114 3.11715 -0.00001 0.00000 0.00808 0.00809 3.12524 D115 0.00545 0.00014 0.00000 -0.00148 -0.00152 0.00394 D116 -3.12902 0.00012 0.00000 -0.00401 -0.00408 -3.13310 D117 -0.02623 0.00013 0.00000 -0.02522 -0.02521 -0.05144 D118 0.81510 -0.00001 0.00000 -0.01813 -0.01812 0.79699 D119 -2.11151 -0.00001 0.00000 -0.03951 -0.03996 -2.15147 D120 2.13303 0.00015 0.00000 -0.03059 -0.03066 2.10237 D121 -0.83505 0.00008 0.00000 -0.01958 -0.01958 -0.85464 D122 0.00629 -0.00005 0.00000 -0.01249 -0.01250 -0.00621 D123 -2.92033 -0.00006 0.00000 -0.03387 -0.03434 -2.95467 D124 1.32422 0.00010 0.00000 -0.02495 -0.02504 1.29918 D125 2.05613 0.00010 0.00000 -0.02449 -0.02440 2.03173 D126 2.89747 -0.00004 0.00000 -0.01741 -0.01731 2.88015 D127 -0.02915 -0.00004 0.00000 -0.03878 -0.03916 -0.06831 D128 -2.06779 0.00012 0.00000 -0.02986 -0.02986 -2.09765 D129 -2.19208 0.00012 0.00000 -0.02468 -0.02462 -2.21670 D130 -1.35074 -0.00002 0.00000 -0.01760 -0.01753 -1.36828 D131 2.00583 -0.00002 0.00000 -0.03897 -0.03938 1.96645 D132 -0.03281 0.00014 0.00000 -0.03005 -0.03008 -0.06289 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.066307 0.001800 NO RMS Displacement 0.011445 0.001200 NO Predicted change in Energy=-7.491357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034861 0.734471 -0.369940 2 1 0 1.480019 1.287344 -1.211237 3 6 0 1.082351 -0.661816 -0.339756 4 1 0 1.558034 -1.220246 -1.160232 5 6 0 0.340278 -1.323185 0.636944 6 1 0 0.211365 -2.416915 0.586788 7 6 0 0.240547 1.388907 0.569146 8 1 0 0.041164 2.467863 0.461235 9 6 0 -1.608235 -0.758907 -0.105379 10 1 0 -2.062233 -1.408068 0.648107 11 6 0 -1.666193 0.648313 -0.135542 12 1 0 -2.168351 1.290397 0.592298 13 6 0 -1.478579 -1.217913 -1.517345 14 6 0 -1.566835 1.060025 -1.563572 15 8 0 -1.569523 2.130547 -2.150514 16 8 0 -1.406043 -2.307654 -2.062329 17 8 0 -1.451818 -0.090982 -2.367301 18 6 0 0.169289 -0.700126 1.979446 19 1 0 1.062750 -0.995700 2.598498 20 1 0 -0.733820 -1.122372 2.494101 21 6 0 0.074133 0.820861 1.936810 22 1 0 0.876502 1.261346 2.592266 23 1 0 -0.906909 1.151724 2.371395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100734 0.000000 3 C 1.397421 2.171830 0.000000 4 H 2.172371 2.509322 1.100590 0.000000 5 C 2.393786 3.395534 1.393566 2.173331 0.000000 6 H 3.394807 4.308586 2.167366 2.509504 1.102443 7 C 1.393234 2.171720 2.395871 3.396204 2.714772 8 H 2.164008 2.502217 3.394193 4.304904 3.806887 9 C 3.047315 3.866184 2.702520 3.369096 2.160129 10 H 3.901138 4.823894 3.379522 4.051135 2.404035 11 C 2.712574 3.385872 3.051661 3.864860 2.917099 12 H 3.390505 4.069810 3.904732 4.822929 3.622986 13 C 3.383153 3.888871 2.873034 3.057541 2.821398 14 C 2.880896 3.075570 3.388310 3.889361 3.762850 15 O 3.449969 3.300445 4.255417 4.689359 4.831721 16 O 4.251672 4.688040 3.445017 3.283593 3.362275 17 O 3.294601 3.439757 3.295270 3.433870 3.708830 18 C 2.885637 3.981019 2.492760 3.472278 1.489883 19 H 3.435971 4.460996 2.957229 3.797865 2.115870 20 H 3.844324 4.943414 3.397254 4.314664 2.154772 21 C 2.500310 3.479126 2.897858 3.994965 2.521391 22 H 3.012861 3.851174 3.512503 4.550167 3.284908 23 H 3.385186 4.307096 3.820527 4.916765 3.269399 6 7 8 9 10 6 H 0.000000 7 C 3.805975 0.000000 8 H 4.889355 1.102517 0.000000 9 C 2.557153 2.913088 3.667917 0.000000 10 H 2.488128 3.623823 4.413846 1.093281 0.000000 11 C 3.666416 2.163497 2.565536 1.408736 2.235990 12 H 4.405366 2.411023 2.507102 2.236097 2.701127 13 C 2.953116 3.755576 4.450769 1.490351 2.250776 14 C 4.458156 2.814832 2.944064 2.331642 3.350884 15 O 5.598553 3.350064 3.086961 3.540201 4.538374 16 O 3.105763 4.827057 5.591810 2.503827 2.930239 17 O 4.111300 3.698228 4.096010 2.363658 3.346641 18 C 2.211025 2.521524 3.515329 2.740354 2.693201 19 H 2.606087 3.237381 4.196165 3.808042 3.706695 20 H 2.491398 3.310795 4.197967 2.766588 2.292160 21 C 3.510639 1.490260 2.211566 3.081649 3.345584 22 H 4.241928 2.124553 2.587424 4.187198 4.420598 23 H 4.143736 2.149654 2.505948 3.205741 3.295000 11 12 13 14 15 11 C 0.000000 12 H 1.092789 0.000000 13 C 2.329673 3.349329 0.000000 14 C 1.489513 2.250038 2.280116 0.000000 15 O 2.503293 2.930438 3.409012 1.220871 0.000000 16 O 3.538068 4.535871 1.220575 3.408206 4.442086 17 O 2.360776 3.343779 1.411778 1.408554 2.235183 18 C 3.108127 3.369113 3.900144 4.320328 5.300259 19 H 4.198200 4.437465 4.842303 5.335124 6.265413 20 H 3.304492 3.390603 4.081115 4.682038 5.731695 21 C 2.711669 2.656485 4.301011 3.873325 4.595987 22 H 3.779159 3.643054 5.346217 4.825081 5.406709 23 H 2.667333 2.185326 4.589584 3.990974 4.673843 16 17 18 19 20 16 O 0.000000 17 O 2.238021 0.000000 18 C 4.626204 4.679023 0.000000 19 H 5.435022 5.639213 1.126438 0.000000 20 H 4.755821 5.021207 1.121947 1.804053 0.000000 21 C 5.288821 4.656753 1.524557 2.171425 2.177042 22 H 6.293887 5.643329 2.173263 2.264726 2.878347 23 H 5.645736 4.929146 2.177424 2.922766 2.283972 21 22 23 21 C 0.000000 22 H 1.125809 0.000000 23 H 1.122845 1.800377 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 0.832372 -0.689559 1.439400 2 1 0 0.332950 -1.239578 2.251603 3 6 0 0.833131 0.707833 1.430474 4 1 0 0.327986 1.269653 2.230778 5 6 0 1.302862 1.357019 0.290327 6 1 0 1.158329 2.443757 0.174174 7 6 0 1.289740 -1.357678 0.305588 8 1 0 1.136267 -2.445406 0.211565 9 6 0 -0.272079 0.703318 -1.035718 10 1 0 0.142992 1.347605 -1.815380 11 6 0 -0.277522 -0.705408 -1.035663 12 1 0 0.136767 -1.353513 -1.811879 13 6 0 -1.458448 1.141550 -0.247285 14 6 0 -1.462287 -1.138560 -0.243603 15 8 0 -1.938965 -2.218762 0.066989 16 8 0 -1.937243 2.223303 0.053330 17 8 0 -2.148598 0.001409 0.218428 18 6 0 2.414201 0.752011 -0.496211 19 1 0 3.378498 1.093575 -0.024693 20 1 0 2.410478 1.147643 -1.546081 21 6 0 2.383765 -0.772061 -0.519662 22 1 0 3.361280 -1.168792 -0.126579 23 1 0 2.298506 -1.133340 -1.579373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561432 0.8632174 0.6538786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.9200268514 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=895364. SCF Done: E(RAM1) = -0.513900601916E-01 A.U. after 18 cycles Convg = 0.7856D-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 0.000006449 -0.000323628 0.000058883 2 1 0.000008803 -0.000025441 0.000017594 3 6 -0.000209682 0.000547666 -0.000006897 4 1 0.000063350 0.000015291 0.000058693 5 6 -0.000272087 -0.000255862 -0.000317439 6 1 0.000069488 0.000064784 -0.000156761 7 6 -0.000103794 -0.000141796 0.000142431 8 1 -0.000209101 -0.000057556 0.000105829 9 6 0.000010055 0.000036482 -0.000911054 10 1 0.000458425 0.000322642 0.000117205 11 6 0.000741757 0.000032501 -0.000983626 12 1 0.000090595 -0.000032087 -0.000004183 13 6 -0.000470952 0.001332957 -0.000620512 14 6 -0.000279920 -0.000068699 0.000027181 15 8 -0.000180347 -0.000363702 0.000086157 16 8 0.000056774 0.000685611 -0.000072694 17 8 0.000107912 -0.002013783 0.001731649 18 6 0.000106833 0.001487084 0.000164824 19 1 -0.000382604 0.000039396 0.000344270 20 1 0.000001064 -0.000316260 -0.000289922 21 6 -0.000048820 -0.000916229 0.000370459 22 1 0.000169521 -0.000282646 -0.000261878 23 1 0.000266284 0.000233275 0.000399790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013783 RMS 0.000508727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002400446 RMS 0.000213002 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 24 25 26 27 38 39 40 48 49 50 Eigenvalues --- -0.06634 -0.00043 0.00147 0.00236 0.00449 Eigenvalues --- 0.00709 0.00820 0.00852 0.00937 0.01028 Eigenvalues --- 0.01140 0.01320 0.01465 0.01547 0.01811 Eigenvalues --- 0.01843 0.02000 0.02058 0.02103 0.02287 Eigenvalues --- 0.02468 0.02603 0.02868 0.03157 0.03206 Eigenvalues --- 0.04049 0.04446 0.04594 0.04926 0.05306 Eigenvalues --- 0.05586 0.06598 0.07870 0.09296 0.09694 Eigenvalues --- 0.11272 0.11452 0.11575 0.11649 0.14927 Eigenvalues --- 0.19022 0.20198 0.21406 0.22916 0.25382 Eigenvalues --- 0.26718 0.28450 0.28628 0.28890 0.29946 Eigenvalues --- 0.32483 0.34894 0.35464 0.35831 0.39343 Eigenvalues --- 0.41327 0.41443 0.45055 0.52309 0.54865 Eigenvalues --- 0.60299 0.93616 0.950091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44479 0.40231 0.28715 0.18841 0.16530 R22 R17 D35 D24 D118 1 0.14301 0.13587 -0.13153 0.13017 0.12007 RFO step: Lambda0=1.039971839D-06 Lambda=-4.46035138D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.01094140 RMS(Int)= 0.00018037 Iteration 2 RMS(Cart)= 0.00014417 RMS(Int)= 0.00009657 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08009 -0.00002 0.00000 -0.00012 -0.00012 2.07996 R2 2.64074 -0.00054 0.00000 0.00097 0.00097 2.64171 R3 2.63283 -0.00013 0.00000 0.00034 0.00036 2.63319 R4 2.07981 -0.00002 0.00000 -0.00001 -0.00001 2.07980 R5 2.63346 -0.00011 0.00000 -0.00076 -0.00078 2.63268 R6 2.08331 -0.00001 0.00000 0.00006 0.00006 2.08337 R7 4.08205 -0.00017 0.00000 0.01016 0.01022 4.09228 R8 2.81547 0.00032 0.00000 -0.00021 -0.00018 2.81529 R9 4.83232 -0.00008 0.00000 0.00674 0.00673 4.83905 R10 2.08346 -0.00003 0.00000 -0.00018 -0.00024 2.08322 R11 4.08842 -0.00005 0.00000 -0.00910 -0.00900 4.07942 R12 2.81618 0.00007 0.00000 0.00031 0.00036 2.81655 R13 4.84816 -0.00003 0.00000 -0.01348 -0.01337 4.83479 R14 2.06600 -0.00005 0.00000 -0.00074 -0.00072 2.06529 R15 2.66212 -0.00056 0.00000 0.00134 0.00119 2.66332 R16 2.81635 -0.00045 0.00000 0.00021 0.00022 2.81657 R17 5.17852 0.00004 0.00000 -0.00232 -0.00240 5.17612 R18 5.22809 -0.00007 0.00000 -0.03269 -0.03279 5.19530 R19 4.25335 -0.00030 0.00000 0.00364 0.00362 4.25697 R20 2.06507 -0.00006 0.00000 0.00006 0.00006 2.06514 R21 2.81477 -0.00059 0.00000 0.00043 0.00043 2.81520 R22 5.12431 0.00008 0.00000 0.02061 0.02053 5.14484 R23 5.04053 0.00022 0.00000 0.07610 0.07597 5.11650 R24 2.30655 -0.00058 0.00000 -0.00022 -0.00022 2.30633 R25 2.66787 -0.00240 0.00000 0.00533 0.00536 2.67323 R26 2.30711 -0.00036 0.00000 0.00022 0.00022 2.30733 R27 2.66178 -0.00013 0.00000 -0.00356 -0.00353 2.65825 R28 2.12866 -0.00012 0.00000 0.00019 0.00019 2.12884 R29 2.12017 -0.00009 0.00000 0.00072 0.00086 2.12103 R30 2.88099 -0.00093 0.00000 0.00022 0.00033 2.88132 R31 2.12747 -0.00014 0.00000 0.00057 0.00057 2.12804 R32 2.12187 -0.00006 0.00000 -0.00153 -0.00133 2.12054 A1 2.09975 -0.00003 0.00000 0.00027 0.00028 2.10004 A2 2.10575 0.00002 0.00000 0.00093 0.00095 2.10670 A3 2.06481 0.00002 0.00000 -0.00102 -0.00106 2.06375 A4 2.10083 0.00000 0.00000 -0.00048 -0.00044 2.10039 A5 2.06150 0.00001 0.00000 0.00062 0.00055 2.06205 A6 2.10811 0.00000 0.00000 -0.00018 -0.00015 2.10796 A7 2.09580 -0.00006 0.00000 0.00004 0.00002 2.09582 A8 1.68656 -0.00001 0.00000 -0.00087 -0.00080 1.68576 A9 2.08769 -0.00008 0.00000 0.00317 0.00316 2.09084 A10 2.02914 0.00013 0.00000 -0.00038 -0.00037 2.02877 A11 2.09072 -0.00003 0.00000 0.00254 0.00249 2.09321 A12 1.69323 -0.00006 0.00000 -0.00278 -0.00276 1.69046 A13 2.09810 0.00000 0.00000 -0.00360 -0.00361 2.09449 A14 2.02936 0.00003 0.00000 -0.00149 -0.00144 2.02791 A15 1.55343 -0.00004 0.00000 0.00262 0.00262 1.55605 A16 1.88117 -0.00002 0.00000 -0.00756 -0.00759 1.87358 A17 1.73822 0.00008 0.00000 0.00083 0.00085 1.73907 A18 0.87329 -0.00002 0.00000 0.00573 0.00573 0.87902 A19 1.29111 0.00004 0.00000 0.00203 0.00203 1.29314 A20 2.32232 -0.00002 0.00000 -0.00810 -0.00813 2.31419 A21 1.56564 0.00003 0.00000 0.00339 0.00339 1.56903 A22 0.85849 0.00010 0.00000 -0.00040 -0.00039 0.85810 A23 0.97107 0.00001 0.00000 0.00652 0.00656 0.97763 A24 2.20285 -0.00012 0.00000 0.00075 0.00073 2.20359 A25 2.10157 0.00013 0.00000 0.00344 0.00341 2.10498 A26 1.32613 -0.00011 0.00000 0.00229 0.00228 1.32841 A27 0.93437 -0.00013 0.00000 0.00282 0.00289 0.93726 A28 1.86601 0.00000 0.00000 -0.00200 -0.00197 1.86405 A29 1.59235 -0.00008 0.00000 -0.00706 -0.00711 1.58524 A30 1.73590 0.00001 0.00000 -0.01115 -0.01123 1.72467 A31 2.30628 0.00014 0.00000 0.00104 0.00106 2.30735 A32 2.53610 0.00003 0.00000 0.01011 0.01013 2.54623 A33 1.87414 0.00003 0.00000 0.00704 0.00706 1.88119 A34 1.55771 -0.00008 0.00000 -0.00868 -0.00871 1.54900 A35 1.73034 0.00020 0.00000 -0.00008 -0.00005 1.73029 A36 0.90000 -0.00006 0.00000 -0.01035 -0.01040 0.88960 A37 2.31326 0.00002 0.00000 0.00852 0.00851 2.32177 A38 1.30172 -0.00008 0.00000 -0.00810 -0.00809 1.29364 A39 1.55338 0.00023 0.00000 -0.00170 -0.00169 1.55169 A40 0.86320 0.00001 0.00000 -0.00146 -0.00147 0.86173 A41 0.99808 -0.00006 0.00000 -0.01078 -0.01075 0.98733 A42 2.20381 0.00005 0.00000 -0.00156 -0.00155 2.20226 A43 1.86909 -0.00020 0.00000 0.00152 0.00153 1.87063 A44 1.59159 0.00001 0.00000 0.00699 0.00701 1.59860 A45 1.72814 0.00006 0.00000 0.01074 0.01066 1.73880 A46 2.10226 0.00010 0.00000 0.00128 0.00124 2.10350 A47 1.31659 -0.00004 0.00000 -0.00724 -0.00728 1.30931 A48 0.91968 -0.00004 0.00000 -0.00599 -0.00588 0.91380 A49 2.30809 0.00020 0.00000 -0.00307 -0.00306 2.30504 A50 2.54975 0.00017 0.00000 -0.01244 -0.01239 2.53737 A51 2.35062 0.00038 0.00000 -0.00037 -0.00034 2.35028 A52 1.90306 0.00011 0.00000 0.00059 0.00054 1.90360 A53 2.02944 -0.00049 0.00000 -0.00022 -0.00020 2.02925 A54 2.35059 0.00026 0.00000 -0.00096 -0.00094 2.34965 A55 1.90353 -0.00033 0.00000 0.00073 0.00069 1.90423 A56 2.02905 0.00007 0.00000 0.00022 0.00024 2.02929 A57 1.88305 0.00042 0.00000 -0.00081 -0.00081 1.88224 A58 1.86967 0.00016 0.00000 -0.00346 -0.00331 1.86635 A59 1.92659 -0.00025 0.00000 0.00256 0.00256 1.92915 A60 1.98142 0.00005 0.00000 0.00201 0.00183 1.98325 A61 2.75703 0.00010 0.00000 -0.00420 -0.00447 2.75256 A62 1.53042 0.00009 0.00000 0.01456 0.01457 1.54499 A63 1.86253 -0.00008 0.00000 0.00203 0.00190 1.86443 A64 1.90356 -0.00015 0.00000 -0.00128 -0.00124 1.90232 A65 1.91565 0.00027 0.00000 -0.00192 -0.00178 1.91386 A66 1.98120 0.00002 0.00000 -0.00122 -0.00154 1.97965 A67 1.88135 0.00007 0.00000 -0.00544 -0.00503 1.87632 A68 1.91819 -0.00009 0.00000 0.00320 0.00324 1.92143 A69 1.56874 -0.00001 0.00000 -0.01436 -0.01440 1.55434 A70 2.75779 0.00006 0.00000 0.00099 -0.00002 2.75778 A71 1.90665 -0.00006 0.00000 -0.00238 -0.00264 1.90401 A72 1.91525 0.00012 0.00000 0.00234 0.00252 1.91778 A73 1.85675 -0.00008 0.00000 0.00364 0.00358 1.86032 D1 -0.00832 0.00005 0.00000 0.00552 0.00553 -0.00280 D2 -2.98044 0.00000 0.00000 0.00580 0.00581 -2.97463 D3 2.96269 0.00007 0.00000 0.00675 0.00677 2.96947 D4 -0.00942 0.00001 0.00000 0.00703 0.00706 -0.00237 D5 0.01755 0.00004 0.00000 0.00008 0.00009 0.01763 D6 1.82794 0.00002 0.00000 -0.00446 -0.00444 1.82351 D7 -2.73055 0.00002 0.00000 0.00779 0.00776 -2.72278 D8 -2.95286 0.00003 0.00000 -0.00109 -0.00110 -2.95396 D9 -1.14247 0.00000 0.00000 -0.00563 -0.00562 -1.14809 D10 0.58223 0.00001 0.00000 0.00663 0.00658 0.58881 D11 2.95622 0.00006 0.00000 -0.00472 -0.00473 2.95149 D12 1.15544 0.00003 0.00000 -0.00251 -0.00251 1.15293 D13 -0.59462 0.00006 0.00000 0.00301 0.00305 -0.59157 D14 -0.01516 0.00000 0.00000 -0.00441 -0.00442 -0.01958 D15 -1.81594 -0.00003 0.00000 -0.00220 -0.00220 -1.81814 D16 2.71719 0.00000 0.00000 0.00332 0.00336 2.72055 D17 3.03928 0.00018 0.00000 -0.00258 -0.00258 3.03670 D18 -1.01076 0.00002 0.00000 -0.00247 -0.00249 -1.01325 D19 0.93269 0.00005 0.00000 -0.00663 -0.00661 0.92608 D20 -2.53795 0.00000 0.00000 0.00412 0.00419 -2.53376 D21 -1.50073 0.00000 0.00000 -0.02401 -0.02410 -1.52483 D22 2.76101 0.00014 0.00000 -0.02582 -0.02582 2.73519 D23 0.60170 -0.00006 0.00000 -0.02676 -0.02680 0.57489 D24 1.24679 -0.00005 0.00000 -0.01651 -0.01657 1.23022 D25 -0.77466 0.00010 0.00000 -0.01832 -0.01829 -0.79295 D26 -2.93397 -0.00010 0.00000 -0.01926 -0.01927 -2.95324 D27 0.99630 0.00003 0.00000 -0.00019 -0.00017 0.99612 D28 -3.05265 0.00005 0.00000 -0.00362 -0.00364 -3.05628 D29 -0.94521 0.00015 0.00000 -0.00389 -0.00392 -0.94913 D30 2.52830 0.00006 0.00000 0.00476 0.00464 2.53294 D31 -0.52391 -0.00002 0.00000 -0.03021 -0.03016 -0.55408 D32 1.59038 -0.00003 0.00000 -0.03781 -0.03797 1.55241 D33 -2.67612 -0.00013 0.00000 -0.03482 -0.03481 -2.71093 D34 2.99787 -0.00002 0.00000 -0.02366 -0.02365 2.97422 D35 -1.17103 -0.00003 0.00000 -0.03127 -0.03145 -1.20248 D36 0.84566 -0.00014 0.00000 -0.02827 -0.02830 0.81736 D37 0.00643 -0.00003 0.00000 0.00245 0.00244 0.00887 D38 0.01990 -0.00002 0.00000 0.00199 0.00198 0.02187 D39 -1.77866 0.00003 0.00000 0.00898 0.00901 -1.76965 D40 1.85103 0.00013 0.00000 0.00586 0.00592 1.85695 D41 -0.50912 -0.00002 0.00000 0.00552 0.00551 -0.50361 D42 -0.90850 0.00002 0.00000 0.01067 0.01070 -0.89780 D43 0.00262 -0.00007 0.00000 0.00365 0.00363 0.00625 D44 0.01608 -0.00006 0.00000 0.00318 0.00317 0.01925 D45 -1.78247 -0.00001 0.00000 0.01017 0.01020 -1.77227 D46 1.84722 0.00009 0.00000 0.00705 0.00711 1.85433 D47 -0.51293 -0.00007 0.00000 0.00672 0.00670 -0.50623 D48 -0.91232 -0.00003 0.00000 0.01186 0.01190 -0.90042 D49 1.79112 -0.00016 0.00000 0.00012 0.00007 1.79119 D50 1.80458 -0.00015 0.00000 -0.00035 -0.00039 1.80419 D51 0.00603 -0.00010 0.00000 0.00665 0.00664 0.01267 D52 -2.64747 0.00000 0.00000 0.00353 0.00355 -2.64392 D53 1.27557 -0.00016 0.00000 0.00319 0.00314 1.27871 D54 0.87618 -0.00012 0.00000 0.00833 0.00834 0.88451 D55 -1.84864 -0.00010 0.00000 0.00547 0.00540 -1.84323 D56 -1.83517 -0.00009 0.00000 0.00500 0.00494 -1.83024 D57 2.64946 -0.00004 0.00000 0.01199 0.01197 2.66143 D58 -0.00403 0.00005 0.00000 0.00887 0.00888 0.00484 D59 -2.36419 -0.00010 0.00000 0.00854 0.00847 -2.35571 D60 -2.76357 -0.00006 0.00000 0.01368 0.01366 -2.74991 D61 0.50883 0.00001 0.00000 0.00275 0.00275 0.51158 D62 0.52229 0.00002 0.00000 0.00228 0.00228 0.52457 D63 -1.27626 0.00007 0.00000 0.00927 0.00931 -1.26695 D64 2.35343 0.00017 0.00000 0.00615 0.00622 2.35965 D65 -0.00672 0.00002 0.00000 0.00582 0.00582 -0.00090 D66 -0.40611 0.00006 0.00000 0.01096 0.01101 -0.39510 D67 0.89517 -0.00004 0.00000 0.00572 0.00572 0.90088 D68 0.90863 -0.00003 0.00000 0.00526 0.00525 0.91388 D69 -0.88992 0.00002 0.00000 0.01225 0.01228 -0.87764 D70 2.73977 0.00012 0.00000 0.00913 0.00919 2.74896 D71 0.37962 -0.00004 0.00000 0.00879 0.00879 0.38840 D72 -0.01977 0.00000 0.00000 0.01394 0.01398 -0.00579 D73 1.20531 -0.00002 0.00000 0.00127 0.00124 1.20656 D74 -1.94875 -0.00002 0.00000 0.00147 0.00146 -1.94729 D75 0.79743 0.00000 0.00000 0.00072 0.00070 0.79813 D76 -2.35663 0.00000 0.00000 0.00092 0.00092 -2.35571 D77 -0.44434 -0.00004 0.00000 -0.00307 -0.00311 -0.44745 D78 2.68479 -0.00004 0.00000 -0.00287 -0.00289 2.68189 D79 -3.12252 -0.00001 0.00000 -0.00724 -0.00728 -3.12980 D80 0.00661 -0.00001 0.00000 -0.00704 -0.00706 -0.00046 D81 1.27936 0.00003 0.00000 0.00467 0.00464 1.28400 D82 -1.87470 0.00003 0.00000 0.00487 0.00485 -1.86985 D83 0.75511 -0.00010 0.00000 0.00711 0.00729 0.76240 D84 -2.39895 -0.00010 0.00000 0.00732 0.00751 -2.39144 D85 0.21423 -0.00008 0.00000 -0.05209 -0.05204 0.16218 D86 2.66644 -0.00007 0.00000 -0.01365 -0.01368 2.65276 D87 1.62400 0.00005 0.00000 -0.05127 -0.05122 1.57278 D88 -2.20697 0.00006 0.00000 -0.01282 -0.01285 -2.21983 D89 -2.44025 -0.00003 0.00000 -0.04876 -0.04871 -2.48896 D90 0.01196 -0.00002 0.00000 -0.01031 -0.01035 0.00161 D91 -0.44484 -0.00005 0.00000 -0.05822 -0.05815 -0.50299 D92 2.00737 -0.00004 0.00000 -0.01978 -0.01978 1.98759 D93 -1.20161 -0.00002 0.00000 -0.00220 -0.00215 -1.20376 D94 1.94572 -0.00003 0.00000 0.00009 0.00014 1.94586 D95 -0.79799 -0.00001 0.00000 -0.00132 -0.00131 -0.79930 D96 2.34934 -0.00001 0.00000 0.00097 0.00098 2.35032 D97 3.13606 -0.00007 0.00000 -0.01027 -0.01026 3.12580 D98 0.00021 -0.00008 0.00000 -0.00798 -0.00797 -0.00776 D99 0.44849 0.00003 0.00000 -0.01221 -0.01219 0.43630 D100 -2.68736 0.00002 0.00000 -0.00992 -0.00990 -2.69727 D101 -1.26259 -0.00014 0.00000 -0.00017 -0.00012 -1.26271 D102 1.88475 -0.00015 0.00000 0.00212 0.00216 1.88691 D103 -0.72639 -0.00004 0.00000 -0.00303 -0.00319 -0.72958 D104 2.42095 -0.00005 0.00000 -0.00074 -0.00091 2.42004 D105 -2.61820 -0.00003 0.00000 -0.01754 -0.01751 -2.63571 D106 0.01823 -0.00014 0.00000 -0.09892 -0.09890 -0.08067 D107 0.01207 -0.00002 0.00000 -0.01045 -0.01045 0.00162 D108 2.64851 -0.00012 0.00000 -0.09183 -0.09184 2.55667 D109 2.23383 0.00003 0.00000 -0.01302 -0.01304 2.22079 D110 -1.41292 -0.00007 0.00000 -0.09440 -0.09442 -1.50735 D111 -1.98773 0.00016 0.00000 -0.01832 -0.01834 -2.00608 D112 0.64870 0.00006 0.00000 -0.09970 -0.09973 0.54897 D113 -0.00646 -0.00004 0.00000 0.00202 0.00206 -0.00440 D114 3.12524 -0.00004 0.00000 0.00218 0.00223 3.12747 D115 0.00394 0.00008 0.00000 0.00352 0.00349 0.00743 D116 -3.13310 0.00007 0.00000 0.00534 0.00531 -3.12779 D117 -0.05144 0.00004 0.00000 0.03765 0.03767 -0.01377 D118 0.79699 -0.00003 0.00000 0.01893 0.01894 0.81592 D119 -2.15147 -0.00003 0.00000 0.04707 0.04693 -2.10455 D120 2.10237 0.00003 0.00000 0.04272 0.04270 2.14508 D121 -0.85464 0.00008 0.00000 0.02409 0.02410 -0.83053 D122 -0.00621 0.00001 0.00000 0.00538 0.00538 -0.00083 D123 -2.95467 0.00002 0.00000 0.03351 0.03336 -2.92131 D124 1.29918 0.00007 0.00000 0.02917 0.02914 1.32832 D125 2.03173 0.00016 0.00000 0.03367 0.03379 2.06552 D126 2.88015 0.00010 0.00000 0.01495 0.01506 2.89521 D127 -0.06831 0.00010 0.00000 0.04309 0.04305 -0.02526 D128 -2.09765 0.00016 0.00000 0.03874 0.03883 -2.05882 D129 -2.21670 0.00012 0.00000 0.03430 0.03435 -2.18235 D130 -1.36828 0.00006 0.00000 0.01558 0.01562 -1.35265 D131 1.96645 0.00006 0.00000 0.04372 0.04361 2.01006 D132 -0.06289 0.00012 0.00000 0.03937 0.03939 -0.02350 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.072245 0.001800 NO RMS Displacement 0.010936 0.001200 NO Predicted change in Energy=-8.615031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027977 0.736117 -0.371669 2 1 0 1.467689 1.288157 -1.216288 3 6 0 1.083661 -0.660239 -0.335583 4 1 0 1.565201 -1.218777 -1.152554 5 6 0 0.342787 -1.322483 0.640849 6 1 0 0.217147 -2.416677 0.591841 7 6 0 0.232946 1.388854 0.568273 8 1 0 0.025585 2.466159 0.460197 9 6 0 -1.610851 -0.766473 -0.109956 10 1 0 -2.066623 -1.416931 0.640784 11 6 0 -1.665683 0.641574 -0.136656 12 1 0 -2.162743 1.281842 0.596318 13 6 0 -1.473213 -1.219161 -1.523326 14 6 0 -1.569090 1.058698 -1.563539 15 8 0 -1.579943 2.131703 -2.146078 16 8 0 -1.393114 -2.306404 -2.071963 17 8 0 -1.448196 -0.086861 -2.370911 18 6 0 0.157707 -0.697563 1.980505 19 1 0 1.038768 -1.006122 2.611065 20 1 0 -0.759615 -1.105930 2.482041 21 6 0 0.085342 0.824910 1.939997 22 1 0 0.914732 1.250029 2.572062 23 1 0 -0.877716 1.173492 2.398482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100669 0.000000 3 C 1.397932 2.172410 0.000000 4 H 2.172557 2.509639 1.100585 0.000000 5 C 2.394267 3.395556 1.393155 2.172865 0.000000 6 H 3.394983 4.308013 2.167034 2.509009 1.102473 7 C 1.393424 2.172415 2.395716 3.396453 2.714532 8 H 2.165602 2.505584 3.395166 4.306987 3.806187 9 C 3.047899 3.863014 2.706028 3.373262 2.165539 10 H 3.903490 4.822611 3.383809 4.055302 2.411261 11 C 2.705545 3.376639 3.048472 3.864139 2.914787 12 H 3.378685 4.057784 3.896057 4.817595 3.614163 13 C 3.377185 3.876831 2.874149 3.060953 2.827046 14 C 2.875651 3.065169 3.391122 3.896099 3.766248 15 O 3.449266 3.296080 4.262349 4.701568 4.836865 16 O 4.243774 4.673033 3.443732 3.283272 3.367611 17 O 3.287202 3.424356 3.298731 3.441830 3.715519 18 C 2.888864 3.984799 2.494604 3.474013 1.489785 19 H 3.454305 4.482892 2.967219 3.806203 2.113345 20 H 3.838266 4.936615 3.396368 4.315992 2.156891 21 C 2.498049 3.476725 2.894922 3.991305 2.522967 22 H 2.990398 3.828682 3.483111 4.515626 3.267189 23 H 3.390679 4.310526 3.832060 4.929570 3.287674 6 7 8 9 10 6 H 0.000000 7 C 3.805637 0.000000 8 H 4.888364 1.102390 0.000000 9 C 2.560716 2.916336 3.667820 0.000000 10 H 2.493490 3.628458 4.414559 1.092902 0.000000 11 C 3.664512 2.158736 2.558463 1.409367 2.236651 12 H 4.398060 2.398242 2.491971 2.235845 2.700850 13 C 2.960623 3.753333 4.445486 1.490465 2.252692 14 C 4.462570 2.810864 2.935889 2.333645 3.351913 15 O 5.604774 3.347550 3.079326 3.542058 4.538310 16 O 3.114635 4.823883 5.585866 2.503651 2.933219 17 O 4.120595 3.693613 4.087189 2.366484 3.349902 18 C 2.210718 2.520555 3.512539 2.739083 2.694437 19 H 2.596535 3.249348 4.208267 3.805506 3.700572 20 H 2.498995 3.297216 4.179020 2.749233 2.279303 21 C 3.513230 1.490452 2.210674 3.100303 3.368198 22 H 4.225238 2.121150 2.594133 4.199771 4.441958 23 H 4.165572 2.151655 2.498778 3.254722 3.348626 11 12 13 14 15 11 C 0.000000 12 H 1.092823 0.000000 13 C 2.328569 3.350128 0.000000 14 C 1.489739 2.251044 2.280231 0.000000 15 O 2.503121 2.929617 3.409913 1.220987 0.000000 16 O 3.536987 4.537351 1.220457 3.407840 4.442656 17 O 2.360046 3.344903 1.414613 1.406688 2.233816 18 C 3.098452 3.349404 3.899846 4.315847 5.296496 19 H 4.192723 4.420821 4.842379 5.337765 6.271683 20 H 3.276019 3.350548 4.070014 4.659140 5.707424 21 C 2.722533 2.658599 4.312996 3.881568 4.601836 22 H 3.790239 3.657243 5.345221 4.827958 5.409399 23 H 2.707536 2.216039 4.632493 4.023530 4.697267 16 17 18 19 20 16 O 0.000000 17 O 2.240262 0.000000 18 C 4.627733 4.678323 0.000000 19 H 5.434661 5.643591 1.126536 0.000000 20 H 4.751990 5.006375 1.122400 1.805766 0.000000 21 C 5.299697 4.665511 1.524730 2.170722 2.176214 22 H 6.288190 5.639476 2.171668 2.259895 2.891727 23 H 5.688602 4.965989 2.178911 2.910124 2.284008 21 22 23 21 C 0.000000 22 H 1.126108 0.000000 23 H 1.122140 1.802459 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 0.826790 -0.684929 1.437894 2 1 0 0.321105 -1.231660 2.248352 3 6 0 0.835416 0.712940 1.427755 4 1 0 0.334480 1.277865 2.228512 5 6 0 1.306545 1.358980 0.286901 6 1 0 1.163767 2.445742 0.168543 7 6 0 1.286773 -1.355410 0.306302 8 1 0 1.130363 -2.442337 0.209402 9 6 0 -0.276040 0.706512 -1.039472 10 1 0 0.136284 1.349276 -1.821315 11 6 0 -0.275629 -0.702839 -1.032799 12 1 0 0.147282 -1.351496 -1.803937 13 6 0 -1.461102 1.140769 -0.246670 14 6 0 -1.461307 -1.139460 -0.243589 15 8 0 -1.937473 -2.221625 0.061360 16 8 0 -1.940764 2.221028 0.057433 17 8 0 -2.149478 -0.003557 0.220003 18 6 0 2.410346 0.749381 -0.506493 19 1 0 3.377228 1.106314 -0.051716 20 1 0 2.389949 1.126171 -1.563562 21 6 0 2.394282 -0.775263 -0.505056 22 1 0 3.363668 -1.153426 -0.074469 23 1 0 2.341146 -1.157311 -1.558818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567189 0.8625542 0.6532377 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.8641556785 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=895364. SCF Done: E(RAM1) = -0.514083483036E-01 A.U. after 14 cycles Convg = 0.2991D-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 0.000116805 -0.000697641 0.000243630 2 1 -0.000028207 -0.000034818 0.000001675 3 6 -0.000207670 0.000846355 -0.000009906 4 1 0.000014761 0.000018301 0.000035056 5 6 -0.000871199 -0.000229454 -0.000379184 6 1 0.000117963 0.000098243 -0.000103041 7 6 0.000296702 -0.000030671 0.000157863 8 1 -0.000034582 0.000070574 -0.000103817 9 6 0.000824864 0.001805961 -0.002113754 10 1 0.000625221 0.000142846 0.000043192 11 6 0.000073417 -0.000455341 -0.000075286 12 1 -0.000350819 -0.000089801 -0.000065872 13 6 -0.000735501 0.002051144 -0.001105975 14 6 -0.000326568 0.000279942 0.000552273 15 8 -0.000082913 -0.000089466 0.000154524 16 8 0.000033908 0.001060612 -0.000203005 17 8 0.000140704 -0.004532788 0.002603928 18 6 0.000247598 0.001438841 0.000430566 19 1 -0.000571005 0.000033254 0.000615222 20 1 0.000377763 -0.000503994 -0.000532519 21 6 0.000470250 -0.001274746 -0.000381038 22 1 -0.000196693 -0.000087195 0.000021374 23 1 0.000065202 0.000179841 0.000214095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532788 RMS 0.000871926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004391535 RMS 0.000360557 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 23 24 25 26 39 40 41 45 46 47 48 49 50 51 Eigenvalues --- -0.06619 -0.00056 0.00034 0.00276 0.00380 Eigenvalues --- 0.00715 0.00767 0.00873 0.00929 0.01022 Eigenvalues --- 0.01285 0.01392 0.01485 0.01555 0.01833 Eigenvalues --- 0.01841 0.02007 0.02067 0.02174 0.02286 Eigenvalues --- 0.02495 0.02625 0.02879 0.03159 0.03219 Eigenvalues --- 0.04103 0.04448 0.04667 0.04945 0.05328 Eigenvalues --- 0.05596 0.06681 0.07931 0.09317 0.09751 Eigenvalues --- 0.11278 0.11452 0.11589 0.11674 0.14972 Eigenvalues --- 0.19033 0.20225 0.21449 0.22973 0.25393 Eigenvalues --- 0.27536 0.28513 0.28634 0.28946 0.29985 Eigenvalues --- 0.32799 0.34892 0.35466 0.35831 0.39393 Eigenvalues --- 0.41329 0.41449 0.45306 0.52369 0.54867 Eigenvalues --- 0.60361 0.93686 0.950721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44076 0.40880 0.28066 0.19455 0.16396 R22 R17 D24 D35 D118 1 0.14134 0.13790 0.13127 -0.12501 0.12104 RFO step: Lambda0=1.207499982D-07 Lambda=-8.10766656D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01537085 RMS(Int)= 0.00046636 Iteration 2 RMS(Cart)= 0.00027903 RMS(Int)= 0.00020315 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00020315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 -0.00003 0.00000 -0.00015 -0.00015 2.07982 R2 2.64171 -0.00090 0.00000 -0.00259 -0.00259 2.63912 R3 2.63319 -0.00020 0.00000 0.00233 0.00230 2.63549 R4 2.07980 -0.00003 0.00000 0.00024 0.00024 2.08005 R5 2.63268 -0.00013 0.00000 0.00026 0.00029 2.63297 R6 2.08337 -0.00004 0.00000 -0.00050 -0.00057 2.08280 R7 4.09228 -0.00027 0.00000 0.01784 0.01759 4.10986 R8 2.81529 0.00034 0.00000 -0.00067 -0.00047 2.81481 R9 4.83905 -0.00010 0.00000 0.01796 0.01835 4.85740 R10 2.08322 0.00001 0.00000 0.00035 0.00047 2.08369 R11 4.07942 0.00013 0.00000 -0.02233 -0.02272 4.05670 R12 2.81655 -0.00002 0.00000 -0.00009 0.00023 2.81677 R13 4.83479 0.00017 0.00000 -0.03210 -0.03218 4.80261 R14 2.06529 0.00007 0.00000 0.00010 0.00016 2.06545 R15 2.66332 -0.00124 0.00000 -0.00318 -0.00350 2.65982 R16 2.81657 -0.00058 0.00000 -0.00275 -0.00271 2.81386 R17 5.17612 0.00009 0.00000 -0.01529 -0.01553 5.16059 R18 5.19530 -0.00008 0.00000 -0.06455 -0.06426 5.13104 R19 4.25697 -0.00047 0.00000 -0.00300 -0.00307 4.25390 R20 2.06514 0.00006 0.00000 0.00147 0.00147 2.06661 R21 2.81520 -0.00102 0.00000 0.00081 0.00082 2.81602 R22 5.14484 0.00001 0.00000 0.01073 0.01040 5.15524 R23 5.11650 0.00003 0.00000 0.03237 0.03240 5.14890 R24 2.30633 -0.00085 0.00000 0.00075 0.00075 2.30708 R25 2.67323 -0.00439 0.00000 -0.01585 -0.01583 2.65740 R26 2.30733 -0.00015 0.00000 -0.00068 -0.00068 2.30665 R27 2.65825 0.00066 0.00000 0.00644 0.00648 2.66473 R28 2.12884 -0.00011 0.00000 -0.00119 -0.00119 2.12765 R29 2.12103 -0.00046 0.00000 -0.00325 -0.00312 2.11791 R30 2.88132 -0.00101 0.00000 -0.00321 -0.00295 2.87837 R31 2.12804 -0.00017 0.00000 -0.00020 -0.00020 2.12783 R32 2.12054 0.00007 0.00000 0.00092 0.00121 2.12175 A1 2.10004 -0.00004 0.00000 0.00166 0.00166 2.10170 A2 2.10670 0.00001 0.00000 0.00018 0.00017 2.10687 A3 2.06375 0.00002 0.00000 -0.00228 -0.00227 2.06148 A4 2.10039 -0.00001 0.00000 0.00038 0.00033 2.10073 A5 2.06205 0.00004 0.00000 0.00138 0.00147 2.06352 A6 2.10796 -0.00002 0.00000 -0.00131 -0.00135 2.10661 A7 2.09582 -0.00011 0.00000 -0.00395 -0.00412 2.09170 A8 1.68576 -0.00005 0.00000 0.00636 0.00603 1.69179 A9 2.09084 -0.00007 0.00000 0.00076 0.00080 2.09164 A10 2.02877 0.00015 0.00000 0.00539 0.00551 2.03428 A11 2.09321 -0.00004 0.00000 -0.00055 -0.00070 2.09251 A12 1.69046 -0.00006 0.00000 0.00496 0.00484 1.69531 A13 2.09449 0.00002 0.00000 -0.00660 -0.00665 2.08784 A14 2.02791 0.00005 0.00000 0.00275 0.00290 2.03081 A15 1.55605 -0.00012 0.00000 0.00958 0.00950 1.56555 A16 1.87358 0.00008 0.00000 0.00125 0.00124 1.87482 A17 1.73907 0.00007 0.00000 -0.02677 -0.02661 1.71246 A18 0.87902 -0.00012 0.00000 0.00437 0.00425 0.88327 A19 1.29314 -0.00001 0.00000 0.01891 0.01900 1.31214 A20 2.31419 0.00007 0.00000 -0.00077 -0.00113 2.31306 A21 1.56903 -0.00005 0.00000 -0.03404 -0.03401 1.53502 A22 0.85810 0.00010 0.00000 0.00152 0.00155 0.85965 A23 0.97763 -0.00008 0.00000 0.00366 0.00358 0.98121 A24 2.20359 -0.00016 0.00000 0.00219 0.00208 2.20567 A25 2.10498 0.00000 0.00000 -0.00050 -0.00063 2.10434 A26 1.32841 -0.00018 0.00000 -0.00388 -0.00399 1.32442 A27 0.93726 -0.00016 0.00000 -0.00980 -0.00979 0.92747 A28 1.86405 0.00016 0.00000 0.00458 0.00468 1.86873 A29 1.58524 -0.00001 0.00000 0.01286 0.01297 1.59821 A30 1.72467 0.00009 0.00000 0.02184 0.02205 1.74672 A31 2.30735 0.00014 0.00000 -0.02240 -0.02241 2.28493 A32 2.54623 -0.00014 0.00000 -0.03092 -0.03116 2.51507 A33 1.88119 0.00002 0.00000 -0.00077 -0.00094 1.88025 A34 1.54900 0.00000 0.00000 0.00780 0.00781 1.55680 A35 1.73029 0.00016 0.00000 0.00399 0.00414 1.73443 A36 0.88960 -0.00003 0.00000 -0.00394 -0.00388 0.88572 A37 2.32177 0.00000 0.00000 0.00320 0.00292 2.32469 A38 1.29364 0.00002 0.00000 -0.00410 -0.00407 1.28957 A39 1.55169 0.00021 0.00000 0.01291 0.01309 1.56478 A40 0.86173 0.00000 0.00000 0.00220 0.00233 0.86406 A41 0.98733 -0.00005 0.00000 -0.00074 -0.00063 0.98670 A42 2.20226 0.00008 0.00000 -0.00071 -0.00063 2.20162 A43 1.87063 -0.00032 0.00000 -0.00451 -0.00448 1.86615 A44 1.59860 0.00005 0.00000 -0.01291 -0.01294 1.58566 A45 1.73880 0.00014 0.00000 -0.02003 -0.01996 1.71884 A46 2.10350 0.00017 0.00000 -0.00022 -0.00039 2.10311 A47 1.30931 0.00001 0.00000 0.02302 0.02304 1.33235 A48 0.91380 -0.00002 0.00000 0.02694 0.02692 0.94072 A49 2.30504 0.00015 0.00000 0.00004 -0.00010 2.30494 A50 2.53737 0.00017 0.00000 0.01430 0.01390 2.55127 A51 2.35028 0.00064 0.00000 0.00237 0.00240 2.35268 A52 1.90360 0.00024 0.00000 -0.00031 -0.00040 1.90320 A53 2.02925 -0.00089 0.00000 -0.00197 -0.00195 2.02730 A54 2.34965 0.00021 0.00000 0.00123 0.00124 2.35089 A55 1.90423 -0.00065 0.00000 -0.00237 -0.00240 1.90183 A56 2.02929 0.00044 0.00000 0.00115 0.00117 2.03045 A57 1.88224 0.00056 0.00000 0.00261 0.00260 1.88483 A58 1.86635 0.00032 0.00000 0.01584 0.01604 1.88240 A59 1.92915 -0.00038 0.00000 -0.01234 -0.01231 1.91683 A60 1.98325 -0.00006 0.00000 -0.00267 -0.00279 1.98046 A61 2.75256 0.00022 0.00000 0.01787 0.01724 2.76980 A62 1.54499 -0.00002 0.00000 -0.00288 -0.00308 1.54192 A63 1.86443 -0.00019 0.00000 -0.01375 -0.01289 1.85153 A64 1.90232 -0.00014 0.00000 0.00850 0.00744 1.90976 A65 1.91386 0.00044 0.00000 0.00420 0.00422 1.91808 A66 1.97965 0.00005 0.00000 0.00281 0.00277 1.98243 A67 1.87632 0.00006 0.00000 0.00251 0.00247 1.87879 A68 1.92143 -0.00008 0.00000 -0.00056 -0.00055 1.92087 A69 1.55434 -0.00002 0.00000 0.00290 0.00288 1.55722 A70 2.75778 0.00012 0.00000 -0.00743 -0.00750 2.75028 A71 1.90401 -0.00007 0.00000 0.00207 0.00213 1.90614 A72 1.91778 0.00009 0.00000 -0.00135 -0.00128 1.91650 A73 1.86032 -0.00006 0.00000 -0.00592 -0.00602 1.85431 D1 -0.00280 0.00008 0.00000 0.00120 0.00120 -0.00159 D2 -2.97463 0.00003 0.00000 -0.00162 -0.00168 -2.97631 D3 2.96947 0.00001 0.00000 -0.00168 -0.00172 2.96775 D4 -0.00237 -0.00003 0.00000 -0.00449 -0.00460 -0.00697 D5 0.01763 0.00006 0.00000 -0.00179 -0.00176 0.01587 D6 1.82351 0.00004 0.00000 -0.00708 -0.00703 1.81648 D7 -2.72278 -0.00004 0.00000 0.01006 0.00993 -2.71285 D8 -2.95396 0.00013 0.00000 0.00095 0.00102 -2.95294 D9 -1.14809 0.00011 0.00000 -0.00434 -0.00425 -1.15233 D10 0.58881 0.00003 0.00000 0.01280 0.01271 0.60152 D11 2.95149 0.00010 0.00000 -0.00706 -0.00697 2.94452 D12 1.15293 0.00004 0.00000 -0.01143 -0.01151 1.14142 D13 -0.59157 0.00003 0.00000 0.00038 0.00051 -0.59106 D14 -0.01958 0.00006 0.00000 -0.01006 -0.01003 -0.02960 D15 -1.81814 0.00000 0.00000 -0.01443 -0.01457 -1.83271 D16 2.72055 -0.00002 0.00000 -0.00262 -0.00255 2.71799 D17 3.03670 0.00018 0.00000 0.02285 0.02298 3.05968 D18 -1.01325 -0.00002 0.00000 0.02916 0.02921 -0.98404 D19 0.92608 0.00020 0.00000 0.02381 0.02413 0.95021 D20 -2.53376 -0.00004 0.00000 -0.00072 -0.00078 -2.53454 D21 -1.52483 0.00001 0.00000 -0.02743 -0.02642 -1.55125 D22 2.73519 0.00026 0.00000 -0.01361 -0.01362 2.72157 D23 0.57489 0.00002 0.00000 -0.00758 -0.00767 0.56723 D24 1.23022 -0.00011 0.00000 -0.02231 -0.02130 1.20893 D25 -0.79295 0.00013 0.00000 -0.00848 -0.00849 -0.80144 D26 -2.95324 -0.00010 0.00000 -0.00246 -0.00254 -2.95578 D27 0.99612 -0.00007 0.00000 0.02514 0.02516 1.02128 D28 -3.05628 0.00002 0.00000 0.02725 0.02732 -3.02896 D29 -0.94913 0.00020 0.00000 0.02866 0.02864 -0.92049 D30 2.53294 0.00008 0.00000 -0.00231 -0.00217 2.53077 D31 -0.55408 0.00004 0.00000 -0.01955 -0.01943 -0.57351 D32 1.55241 0.00003 0.00000 -0.01346 -0.01329 1.53911 D33 -2.71093 -0.00005 0.00000 -0.01939 -0.01935 -2.73028 D34 2.97422 -0.00003 0.00000 -0.00749 -0.00744 2.96678 D35 -1.20248 -0.00004 0.00000 -0.00141 -0.00130 -1.20378 D36 0.81736 -0.00012 0.00000 -0.00734 -0.00736 0.81000 D37 0.00887 0.00006 0.00000 -0.02947 -0.02941 -0.02054 D38 0.02187 0.00013 0.00000 -0.04343 -0.04344 -0.02157 D39 -1.76965 0.00001 0.00000 -0.03887 -0.03872 -1.80837 D40 1.85695 0.00012 0.00000 -0.02719 -0.02701 1.82994 D41 -0.50361 0.00004 0.00000 -0.01961 -0.01949 -0.52310 D42 -0.89780 0.00005 0.00000 -0.01985 -0.01975 -0.91755 D43 0.00625 0.00001 0.00000 -0.04770 -0.04766 -0.04140 D44 0.01925 0.00008 0.00000 -0.06167 -0.06169 -0.04243 D45 -1.77227 -0.00004 0.00000 -0.05710 -0.05696 -1.82923 D46 1.85433 0.00007 0.00000 -0.04542 -0.04526 1.80907 D47 -0.50623 -0.00001 0.00000 -0.03784 -0.03774 -0.54396 D48 -0.90042 0.00001 0.00000 -0.03808 -0.03799 -0.93841 D49 1.79119 -0.00011 0.00000 -0.01467 -0.01473 1.77646 D50 1.80419 -0.00004 0.00000 -0.02864 -0.02876 1.77543 D51 0.01267 -0.00017 0.00000 -0.02407 -0.02404 -0.01137 D52 -2.64392 -0.00006 0.00000 -0.01239 -0.01233 -2.65625 D53 1.27871 -0.00013 0.00000 -0.00482 -0.00481 1.27390 D54 0.88451 -0.00012 0.00000 -0.00505 -0.00506 0.87945 D55 -1.84323 -0.00011 0.00000 -0.00179 -0.00195 -1.84519 D56 -1.83024 -0.00004 0.00000 -0.01576 -0.01598 -1.84622 D57 2.66143 -0.00016 0.00000 -0.01119 -0.01126 2.65017 D58 0.00484 -0.00006 0.00000 0.00049 0.00045 0.00529 D59 -2.35571 -0.00013 0.00000 0.00806 0.00797 -2.34775 D60 -2.74991 -0.00012 0.00000 0.00782 0.00771 -2.74220 D61 0.51158 0.00009 0.00000 -0.01914 -0.01918 0.49240 D62 0.52457 0.00016 0.00000 -0.03310 -0.03321 0.49137 D63 -1.26695 0.00004 0.00000 -0.02854 -0.02848 -1.29543 D64 2.35965 0.00014 0.00000 -0.01686 -0.01678 2.34288 D65 -0.00090 0.00007 0.00000 -0.00928 -0.00926 -0.01016 D66 -0.39510 0.00008 0.00000 -0.00952 -0.00951 -0.40461 D67 0.90088 -0.00004 0.00000 -0.01892 -0.01909 0.88179 D68 0.91388 0.00003 0.00000 -0.03289 -0.03312 0.88076 D69 -0.87764 -0.00010 0.00000 -0.02832 -0.02840 -0.90604 D70 2.74896 0.00001 0.00000 -0.01664 -0.01669 2.73226 D71 0.38840 -0.00006 0.00000 -0.00906 -0.00917 0.37923 D72 -0.00579 -0.00005 0.00000 -0.00930 -0.00943 -0.01522 D73 1.20656 -0.00004 0.00000 -0.00207 -0.00213 1.20442 D74 -1.94729 -0.00005 0.00000 0.00743 0.00732 -1.93996 D75 0.79813 0.00002 0.00000 0.00411 0.00407 0.80221 D76 -2.35571 0.00001 0.00000 0.01361 0.01353 -2.34218 D77 -0.44745 0.00006 0.00000 0.00298 0.00291 -0.44454 D78 2.68189 0.00006 0.00000 0.01248 0.01236 2.69426 D79 -3.12980 0.00012 0.00000 -0.00982 -0.00978 -3.13957 D80 -0.00046 0.00011 0.00000 -0.00032 -0.00032 -0.00078 D81 1.28400 -0.00011 0.00000 -0.02022 -0.02017 1.26383 D82 -1.86985 -0.00012 0.00000 -0.01072 -0.01072 -1.88056 D83 0.76240 -0.00023 0.00000 -0.01751 -0.01746 0.74495 D84 -2.39144 -0.00024 0.00000 -0.00801 -0.00800 -2.39944 D85 0.16218 -0.00014 0.00000 -0.09062 -0.09112 0.07106 D86 2.65276 -0.00012 0.00000 -0.01067 -0.01071 2.64205 D87 1.57278 -0.00001 0.00000 -0.06247 -0.06278 1.51000 D88 -2.21983 0.00001 0.00000 0.01749 0.01763 -2.20220 D89 -2.48896 -0.00014 0.00000 -0.06338 -0.06382 -2.55278 D90 0.00161 -0.00012 0.00000 0.01658 0.01659 0.01820 D91 -0.50299 0.00012 0.00000 -0.05340 -0.05394 -0.55693 D92 1.98759 0.00015 0.00000 0.02655 0.02647 2.01406 D93 -1.20376 0.00000 0.00000 0.00006 0.00008 -1.20368 D94 1.94586 -0.00002 0.00000 -0.00107 -0.00112 1.94474 D95 -0.79930 0.00001 0.00000 0.00826 0.00821 -0.79110 D96 2.35032 -0.00001 0.00000 0.00713 0.00700 2.35732 D97 3.12580 0.00001 0.00000 0.00066 0.00080 3.12661 D98 -0.00776 -0.00001 0.00000 -0.00047 -0.00040 -0.00816 D99 0.43630 0.00013 0.00000 0.01161 0.01170 0.44800 D100 -2.69727 0.00011 0.00000 0.01048 0.01050 -2.68677 D101 -1.26271 -0.00015 0.00000 -0.02327 -0.02311 -1.28582 D102 1.88691 -0.00017 0.00000 -0.02440 -0.02432 1.86260 D103 -0.72958 -0.00005 0.00000 -0.03583 -0.03630 -0.76588 D104 2.42004 -0.00007 0.00000 -0.03695 -0.03750 2.38254 D105 -2.63571 -0.00003 0.00000 -0.00869 -0.00868 -2.64439 D106 -0.08067 -0.00001 0.00000 -0.01379 -0.01377 -0.09444 D107 0.00162 -0.00012 0.00000 0.01667 0.01659 0.01821 D108 2.55667 -0.00010 0.00000 0.01157 0.01150 2.56817 D109 2.22079 -0.00005 0.00000 0.01613 0.01603 2.23682 D110 -1.50735 -0.00003 0.00000 0.01103 0.01094 -1.49641 D111 -2.00608 0.00020 0.00000 0.03608 0.03594 -1.97014 D112 0.54897 0.00023 0.00000 0.03098 0.03085 0.57982 D113 -0.00440 -0.00012 0.00000 0.00000 0.00004 -0.00436 D114 3.12747 -0.00012 0.00000 0.00757 0.00755 3.13502 D115 0.00743 0.00008 0.00000 0.00031 0.00024 0.00767 D116 -3.12779 0.00007 0.00000 -0.00059 -0.00072 -3.12851 D117 -0.01377 -0.00007 0.00000 0.01616 0.01613 0.00236 D118 0.81592 -0.00006 0.00000 0.00370 0.00360 0.81953 D119 -2.10455 -0.00014 0.00000 0.00972 0.00970 -2.09485 D120 2.14508 -0.00007 0.00000 0.01643 0.01644 2.16152 D121 -0.83053 0.00005 0.00000 0.00388 0.00398 -0.82656 D122 -0.00083 0.00006 0.00000 -0.00858 -0.00855 -0.00939 D123 -2.92131 -0.00002 0.00000 -0.00256 -0.00246 -2.92377 D124 1.32832 0.00005 0.00000 0.00415 0.00428 1.33260 D125 2.06552 0.00020 0.00000 0.04037 0.03992 2.10544 D126 2.89521 0.00022 0.00000 0.02791 0.02739 2.92261 D127 -0.02526 0.00014 0.00000 0.03393 0.03349 0.00823 D128 -2.05882 0.00020 0.00000 0.04065 0.04023 -2.01859 D129 -2.18235 0.00014 0.00000 0.03107 0.03105 -2.15130 D130 -1.35265 0.00015 0.00000 0.01861 0.01852 -1.33413 D131 2.01006 0.00007 0.00000 0.02463 0.02461 2.03468 D132 -0.02350 0.00014 0.00000 0.03134 0.03136 0.00786 Item Value Threshold Converged? Maximum Force 0.004392 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.076649 0.001800 NO RMS Displacement 0.015547 0.001200 NO Predicted change in Energy=-1.977284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023397 0.749500 -0.371452 2 1 0 1.460765 1.310667 -1.211158 3 6 0 1.084407 -0.645481 -0.345147 4 1 0 1.569416 -1.196746 -1.165175 5 6 0 0.347910 -1.319176 0.626974 6 1 0 0.224381 -2.412469 0.561887 7 6 0 0.221158 1.390149 0.572479 8 1 0 0.007948 2.467313 0.472107 9 6 0 -1.622909 -0.750548 -0.095855 10 1 0 -2.079692 -1.390045 0.663760 11 6 0 -1.666262 0.655632 -0.139215 12 1 0 -2.172966 1.307751 0.577693 13 6 0 -1.477646 -1.226851 -1.499155 14 6 0 -1.555124 1.049037 -1.572217 15 8 0 -1.551660 2.111556 -2.173022 16 8 0 -1.393507 -2.322349 -2.031402 17 8 0 -1.436916 -0.115041 -2.359223 18 6 0 0.160510 -0.706732 1.971781 19 1 0 1.021953 -1.029274 2.621045 20 1 0 -0.763050 -1.121104 2.452829 21 6 0 0.091154 0.814552 1.941271 22 1 0 0.925082 1.236191 2.569493 23 1 0 -0.865595 1.161382 2.415590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100592 0.000000 3 C 1.396563 2.172127 0.000000 4 H 2.171637 2.510186 1.100715 0.000000 5 C 2.394277 3.396064 1.393310 2.172295 0.000000 6 H 3.392285 4.305121 2.164394 2.503966 1.102173 7 C 1.394641 2.173546 2.393957 3.395478 2.712836 8 H 2.166473 2.506369 3.393546 4.306297 3.804873 9 C 3.054347 3.873184 2.720799 3.396097 2.174844 10 H 3.908769 4.831562 3.403497 4.086362 2.428914 11 C 2.701298 3.369930 3.049834 3.866977 2.922978 12 H 3.380718 4.050184 3.908610 4.828614 3.641153 13 C 3.381256 3.893096 2.869467 3.065458 2.803855 14 C 2.860127 3.048671 3.368118 3.869363 3.750521 15 O 3.425167 3.262102 4.229803 4.658511 4.818534 16 O 4.246542 4.692384 3.434443 3.285763 3.332544 17 O 3.278994 3.427426 3.270312 3.410845 3.681429 18 C 2.890662 3.986434 2.495094 3.473561 1.489534 19 H 3.481247 4.511503 2.991571 3.829260 2.124782 20 H 3.829767 4.927845 3.386441 4.305354 2.146442 21 C 2.494393 3.472718 2.888937 3.985045 2.519146 22 H 2.982564 3.819139 3.472923 4.503564 3.261351 23 H 3.391982 4.311327 3.832614 4.930713 3.290123 6 7 8 9 10 6 H 0.000000 7 C 3.802635 0.000000 8 H 4.885404 1.102640 0.000000 9 C 2.570425 2.903419 3.651973 0.000000 10 H 2.522792 3.609948 4.390236 1.092987 0.000000 11 C 3.671419 2.146713 2.541432 1.407517 2.236177 12 H 4.425784 2.395548 2.472270 2.234463 2.700779 13 C 2.924121 3.745169 4.442939 1.489032 2.251065 14 C 4.438813 2.805576 2.938360 2.328679 3.350206 15 O 5.576814 3.346803 3.091221 3.537137 4.537330 16 O 3.057913 4.813521 5.583233 2.503902 2.933248 17 O 4.070746 3.689131 4.095438 2.358240 3.343236 18 C 2.213915 2.521634 3.513810 2.730865 2.682599 19 H 2.605664 3.269786 4.227559 3.801912 3.685284 20 H 2.493653 3.287974 4.170663 2.715228 2.237553 21 C 3.511996 1.490572 2.212913 3.088274 3.347365 22 H 4.223053 2.123034 2.599197 4.188493 4.422397 23 H 4.170932 2.151842 2.499132 3.245976 3.324563 11 12 13 14 15 11 C 0.000000 12 H 1.093601 0.000000 13 C 2.329969 3.349772 0.000000 14 C 1.490172 2.251837 2.278378 0.000000 15 O 2.503841 2.932330 3.406543 1.220625 0.000000 16 O 3.538805 4.537902 1.220853 3.406349 4.438984 17 O 2.361138 3.345382 1.406235 1.410117 2.237313 18 C 3.106355 3.383303 3.873174 4.311154 5.296572 19 H 4.205288 4.454715 4.823182 5.342672 6.282625 20 H 3.269752 3.376882 4.017463 4.640893 5.698289 21 C 2.728038 2.688649 4.297091 3.887134 4.616110 22 H 3.793311 3.683788 5.328562 4.831170 5.421436 23 H 2.724680 2.260202 4.626391 4.048540 4.735914 16 17 18 19 20 16 O 0.000000 17 O 2.231941 0.000000 18 C 4.588100 4.653973 0.000000 19 H 5.399237 5.628937 1.125904 0.000000 20 H 4.684954 4.962067 1.120747 1.795262 0.000000 21 C 5.275083 4.657617 1.523170 2.174436 2.176722 22 H 6.261573 5.630018 2.171815 2.268120 2.901764 23 H 5.673695 4.975390 2.177087 2.898969 2.285091 21 22 23 21 C 0.000000 22 H 1.126000 0.000000 23 H 1.122782 1.798835 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 0.821560 -0.717903 1.425503 2 1 0 0.319139 -1.284172 2.224387 3 6 0 0.822083 0.678568 1.441551 4 1 0 0.318454 1.225851 2.252976 5 6 0 1.291663 1.350451 0.314883 6 1 0 1.134335 2.437115 0.219008 7 6 0 1.283679 -1.362125 0.278137 8 1 0 1.133005 -2.447922 0.159153 9 6 0 -0.271461 0.698978 -1.049732 10 1 0 0.148601 1.340933 -1.828233 11 6 0 -0.277958 -0.708502 -1.041881 12 1 0 0.128737 -1.359762 -1.820613 13 6 0 -1.446658 1.145958 -0.252026 14 6 0 -1.463228 -1.132346 -0.244320 15 8 0 -1.947571 -2.208307 0.068162 16 8 0 -1.912435 2.230530 0.059806 17 8 0 -2.137970 0.015754 0.219380 18 6 0 2.400408 0.764626 -0.488988 19 1 0 3.372480 1.131339 -0.055101 20 1 0 2.359693 1.159328 -1.537142 21 6 0 2.396879 -0.758420 -0.508075 22 1 0 3.364971 -1.136682 -0.074955 23 1 0 2.362599 -1.125545 -1.568586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567063 0.8675737 0.6568805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 469.3038982713 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=895364. SCF Done: E(RAM1) = -0.513735614704E-01 A.U. after 14 cycles Convg = 0.8956D-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 -0.000221930 -0.000162229 -0.000245211 2 1 0.000009244 -0.000026109 -0.000023425 3 6 0.000295244 0.000129803 -0.000154388 4 1 -0.000056851 0.000035086 -0.000053080 5 6 -0.000516454 0.000141257 -0.000245890 6 1 -0.000176162 -0.000044261 0.000288375 7 6 0.000547308 0.000235521 0.000246138 8 1 0.000241300 -0.000020648 0.000203272 9 6 0.001703285 -0.002379143 -0.000226262 10 1 0.000787029 0.000322839 0.000039185 11 6 0.000168608 0.001484537 0.000149222 12 1 0.000034674 -0.000264957 -0.000142709 13 6 -0.000507085 -0.001518416 0.001171496 14 6 -0.000358405 -0.000109906 -0.000473883 15 8 -0.000088167 -0.000634407 -0.000049521 16 8 -0.000270752 -0.000444301 0.000106875 17 8 -0.000005728 0.003096059 -0.001105056 18 6 -0.000399731 0.000151149 0.000016971 19 1 0.000537059 0.000463896 -0.000538651 20 1 -0.001260350 -0.000313166 0.000725609 21 6 -0.000660914 0.000041649 0.000856085 22 1 0.000261183 -0.000184951 -0.000322067 23 1 -0.000062404 0.000000698 -0.000223087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096059 RMS 0.000695305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002540566 RMS 0.000249379 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 23 24 25 38 39 40 41 42 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.06651 0.00032 0.00120 0.00310 0.00388 Eigenvalues --- 0.00723 0.00827 0.00880 0.00936 0.01040 Eigenvalues --- 0.01278 0.01424 0.01488 0.01562 0.01832 Eigenvalues --- 0.01841 0.02009 0.02066 0.02174 0.02282 Eigenvalues --- 0.02507 0.02638 0.02881 0.03165 0.03233 Eigenvalues --- 0.04179 0.04455 0.04765 0.04966 0.05327 Eigenvalues --- 0.05600 0.06665 0.07942 0.09324 0.09767 Eigenvalues --- 0.11282 0.11452 0.11589 0.11658 0.14988 Eigenvalues --- 0.19063 0.20230 0.21509 0.23022 0.25405 Eigenvalues --- 0.27874 0.28552 0.28641 0.29008 0.30042 Eigenvalues --- 0.32943 0.34902 0.35468 0.35831 0.39422 Eigenvalues --- 0.41331 0.41454 0.45449 0.52382 0.54873 Eigenvalues --- 0.60384 0.93732 0.950961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44507 0.40476 0.28681 0.19244 0.16313 R22 D24 R17 D35 D118 1 0.14172 0.13759 0.13629 -0.12439 0.12026 RFO step: Lambda0=4.498500776D-06 Lambda=-2.62141850D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01370298 RMS(Int)= 0.00024284 Iteration 2 RMS(Cart)= 0.00017386 RMS(Int)= 0.00014958 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 0.00001 0.00000 0.00008 0.00008 2.07990 R2 2.63912 0.00001 0.00000 0.00106 0.00107 2.64019 R3 2.63549 0.00018 0.00000 -0.00310 -0.00309 2.63240 R4 2.08005 0.00000 0.00000 -0.00016 -0.00016 2.07989 R5 2.63297 0.00032 0.00000 -0.00053 -0.00054 2.63244 R6 2.08280 0.00017 0.00000 0.00027 0.00024 2.08305 R7 4.10986 -0.00039 0.00000 -0.02393 -0.02393 4.08593 R8 2.81481 0.00020 0.00000 0.00178 0.00187 2.81668 R9 4.85740 -0.00030 0.00000 -0.01890 -0.01880 4.83860 R10 2.08369 -0.00004 0.00000 -0.00058 -0.00050 2.08319 R11 4.05670 0.00012 0.00000 0.03059 0.03041 4.08711 R12 2.81677 0.00011 0.00000 -0.00064 -0.00043 2.81634 R13 4.80261 0.00011 0.00000 0.03768 0.03761 4.84022 R14 2.06545 -0.00036 0.00000 0.00039 0.00029 2.06574 R15 2.65982 0.00135 0.00000 0.00044 0.00063 2.66045 R16 2.81386 0.00002 0.00000 0.00022 0.00021 2.81407 R17 5.16059 -0.00022 0.00000 -0.00247 -0.00243 5.15816 R18 5.13104 0.00000 0.00000 0.02046 0.02054 5.15158 R19 4.25390 -0.00016 0.00000 -0.00122 -0.00110 4.25280 R20 2.06661 -0.00027 0.00000 -0.00113 -0.00113 2.06548 R21 2.81602 0.00032 0.00000 -0.00214 -0.00212 2.81390 R22 5.15524 0.00006 0.00000 -0.00327 -0.00345 5.15179 R23 5.14890 -0.00005 0.00000 -0.01483 -0.01481 5.13409 R24 2.30708 0.00033 0.00000 -0.00051 -0.00051 2.30657 R25 2.65740 0.00254 0.00000 0.00283 0.00269 2.66009 R26 2.30665 -0.00053 0.00000 -0.00025 -0.00025 2.30640 R27 2.66473 -0.00084 0.00000 -0.00079 -0.00097 2.66377 R28 2.12765 -0.00003 0.00000 0.00044 0.00044 2.12809 R29 2.11791 0.00092 0.00000 0.00167 0.00137 2.11927 R30 2.87837 -0.00010 0.00000 -0.00063 -0.00064 2.87774 R31 2.12783 -0.00006 0.00000 0.00012 0.00012 2.12795 R32 2.12175 -0.00009 0.00000 -0.00015 0.00010 2.12185 A1 2.10170 -0.00005 0.00000 -0.00156 -0.00158 2.10012 A2 2.10687 0.00001 0.00000 0.00019 0.00017 2.10704 A3 2.06148 0.00005 0.00000 0.00180 0.00183 2.06331 A4 2.10073 0.00000 0.00000 -0.00055 -0.00056 2.10017 A5 2.06352 -0.00002 0.00000 -0.00032 -0.00030 2.06321 A6 2.10661 0.00003 0.00000 0.00060 0.00060 2.10721 A7 2.09170 0.00011 0.00000 0.00212 0.00202 2.09372 A8 1.69179 0.00007 0.00000 -0.00315 -0.00319 1.68859 A9 2.09164 -0.00006 0.00000 0.00078 0.00074 2.09238 A10 2.03428 -0.00008 0.00000 -0.00506 -0.00494 2.02934 A11 2.09251 0.00003 0.00000 0.00138 0.00127 2.09378 A12 1.69531 -0.00004 0.00000 -0.00641 -0.00639 1.68891 A13 2.08784 0.00007 0.00000 0.00557 0.00546 2.09330 A14 2.03081 -0.00007 0.00000 -0.00157 -0.00145 2.02936 A15 1.56555 -0.00005 0.00000 -0.01917 -0.01916 1.54639 A16 1.87482 -0.00007 0.00000 0.00259 0.00242 1.87724 A17 1.71246 0.00022 0.00000 0.03561 0.03561 1.74806 A18 0.88327 0.00025 0.00000 0.00024 0.00018 0.88345 A19 1.31214 -0.00011 0.00000 -0.02271 -0.02266 1.28948 A20 2.31306 0.00000 0.00000 0.00483 0.00450 2.31757 A21 1.53502 0.00024 0.00000 0.03549 0.03538 1.57039 A22 0.85965 0.00010 0.00000 0.00074 0.00077 0.86042 A23 0.98121 0.00018 0.00000 -0.00018 -0.00015 0.98106 A24 2.20567 -0.00002 0.00000 -0.00471 -0.00481 2.20086 A25 2.10434 0.00010 0.00000 -0.00148 -0.00130 2.10304 A26 1.32442 -0.00008 0.00000 -0.01304 -0.01297 1.31146 A27 0.92747 -0.00025 0.00000 -0.01034 -0.01008 0.91738 A28 1.86873 -0.00010 0.00000 -0.00070 -0.00091 1.86782 A29 1.59821 -0.00013 0.00000 -0.00695 -0.00708 1.59113 A30 1.74672 -0.00009 0.00000 -0.01348 -0.01365 1.73306 A31 2.28493 0.00029 0.00000 0.03557 0.03554 2.32048 A32 2.51507 0.00041 0.00000 0.03485 0.03470 2.54977 A33 1.88025 -0.00017 0.00000 -0.00208 -0.00214 1.87811 A34 1.55680 0.00008 0.00000 -0.01143 -0.01142 1.54539 A35 1.73443 0.00015 0.00000 0.01094 0.01092 1.74536 A36 0.88572 0.00000 0.00000 0.00078 0.00084 0.88656 A37 2.32469 -0.00019 0.00000 -0.00632 -0.00640 2.31829 A38 1.28957 0.00009 0.00000 -0.00070 -0.00070 1.28886 A39 1.56478 0.00013 0.00000 0.00276 0.00285 1.56764 A40 0.86406 -0.00002 0.00000 -0.00323 -0.00314 0.86093 A41 0.98670 -0.00003 0.00000 -0.00285 -0.00274 0.98396 A42 2.20162 -0.00003 0.00000 0.00068 0.00063 2.20226 A43 1.86615 0.00008 0.00000 0.00142 0.00140 1.86754 A44 1.58566 -0.00015 0.00000 0.00694 0.00696 1.59262 A45 1.71884 -0.00010 0.00000 0.01488 0.01491 1.73375 A46 2.10311 -0.00008 0.00000 0.00008 0.00016 2.10327 A47 1.33235 0.00003 0.00000 -0.02276 -0.02272 1.30962 A48 0.94072 0.00003 0.00000 -0.02596 -0.02593 0.91479 A49 2.30494 0.00018 0.00000 0.01405 0.01383 2.31876 A50 2.55127 0.00009 0.00000 -0.00089 -0.00144 2.54983 A51 2.35268 -0.00019 0.00000 -0.00051 -0.00062 2.35205 A52 1.90320 -0.00033 0.00000 -0.00075 -0.00055 1.90265 A53 2.02730 0.00052 0.00000 0.00125 0.00114 2.02844 A54 2.35089 0.00023 0.00000 0.00198 0.00193 2.35282 A55 1.90183 0.00034 0.00000 -0.00001 0.00008 1.90190 A56 2.03045 -0.00057 0.00000 -0.00197 -0.00202 2.02843 A57 1.88483 0.00001 0.00000 0.00007 -0.00002 1.88482 A58 1.88240 -0.00003 0.00000 -0.00693 -0.00689 1.87551 A59 1.91683 0.00003 0.00000 0.00423 0.00433 1.92117 A60 1.98046 0.00011 0.00000 0.00128 0.00130 1.98176 A61 2.76980 -0.00008 0.00000 -0.01005 -0.01015 2.75965 A62 1.54192 0.00022 0.00000 0.00631 0.00628 1.54820 A63 1.85153 0.00009 0.00000 0.00571 0.00603 1.85756 A64 1.90976 -0.00019 0.00000 -0.00617 -0.00650 1.90325 A65 1.91808 -0.00002 0.00000 0.00196 0.00178 1.91986 A66 1.98243 0.00000 0.00000 -0.00014 -0.00016 1.98227 A67 1.87879 -0.00008 0.00000 -0.00194 -0.00197 1.87682 A68 1.92087 -0.00002 0.00000 0.00027 0.00031 1.92118 A69 1.55722 0.00006 0.00000 -0.00596 -0.00598 1.55124 A70 2.75028 -0.00006 0.00000 0.01041 0.01038 2.76066 A71 1.90614 -0.00002 0.00000 -0.00275 -0.00270 1.90344 A72 1.91650 0.00009 0.00000 0.00206 0.00205 1.91855 A73 1.85431 0.00004 0.00000 0.00257 0.00253 1.85683 D1 -0.00159 0.00000 0.00000 0.00153 0.00154 -0.00006 D2 -2.97631 -0.00006 0.00000 0.00328 0.00327 -2.97304 D3 2.96775 0.00013 0.00000 0.00438 0.00435 2.97210 D4 -0.00697 0.00007 0.00000 0.00613 0.00608 -0.00089 D5 0.01587 -0.00001 0.00000 0.00296 0.00300 0.01887 D6 1.81648 0.00000 0.00000 0.00640 0.00642 1.82290 D7 -2.71285 -0.00006 0.00000 -0.01134 -0.01140 -2.72425 D8 -2.95294 -0.00013 0.00000 0.00029 0.00036 -2.95258 D9 -1.15233 -0.00012 0.00000 0.00372 0.00378 -1.14855 D10 0.60152 -0.00019 0.00000 -0.01402 -0.01404 0.58748 D11 2.94452 0.00019 0.00000 0.00970 0.00971 2.95424 D12 1.14142 0.00014 0.00000 0.00932 0.00932 1.15075 D13 -0.59106 0.00012 0.00000 0.00237 0.00240 -0.58867 D14 -0.02960 0.00013 0.00000 0.01157 0.01157 -0.01804 D15 -1.83271 0.00008 0.00000 0.01120 0.01118 -1.82153 D16 2.71799 0.00006 0.00000 0.00425 0.00425 2.72224 D17 3.05968 0.00006 0.00000 -0.00893 -0.00893 3.05075 D18 -0.98404 0.00000 0.00000 -0.02096 -0.02097 -1.00502 D19 0.95021 -0.00005 0.00000 -0.00712 -0.00699 0.94322 D20 -2.53454 -0.00002 0.00000 -0.00090 -0.00076 -2.53530 D21 -1.55125 0.00009 0.00000 0.01071 0.01105 -1.54019 D22 2.72157 -0.00002 0.00000 0.00552 0.00544 2.72701 D23 0.56723 -0.00010 0.00000 -0.00116 -0.00114 0.56608 D24 1.20893 0.00006 0.00000 0.00515 0.00547 1.21440 D25 -0.80144 -0.00004 0.00000 -0.00004 -0.00014 -0.80158 D26 -2.95578 -0.00012 0.00000 -0.00672 -0.00672 -2.96251 D27 1.02128 0.00003 0.00000 -0.01848 -0.01845 1.00283 D28 -3.02896 -0.00001 0.00000 -0.02274 -0.02267 -3.05163 D29 -0.92049 -0.00006 0.00000 -0.02386 -0.02378 -0.94427 D30 2.53077 0.00004 0.00000 0.00355 0.00361 2.53439 D31 -0.57351 0.00017 0.00000 0.01454 0.01461 -0.55890 D32 1.53911 0.00008 0.00000 0.00963 0.00973 1.54884 D33 -2.73028 0.00007 0.00000 0.01174 0.01180 -2.71849 D34 2.96678 0.00009 0.00000 0.00012 0.00017 2.96695 D35 -1.20378 0.00000 0.00000 -0.00479 -0.00471 -1.20849 D36 0.81000 -0.00001 0.00000 -0.00268 -0.00264 0.80736 D37 -0.02054 -0.00001 0.00000 0.02158 0.02160 0.00106 D38 -0.02157 -0.00005 0.00000 0.03173 0.03166 0.01010 D39 -1.80837 0.00003 0.00000 0.03816 0.03821 -1.77016 D40 1.82994 0.00012 0.00000 0.03365 0.03363 1.86357 D41 -0.52310 -0.00003 0.00000 0.01474 0.01483 -0.50827 D42 -0.91755 0.00001 0.00000 0.01630 0.01640 -0.90114 D43 -0.04140 0.00006 0.00000 0.03451 0.03459 -0.00681 D44 -0.04243 0.00003 0.00000 0.04466 0.04465 0.00222 D45 -1.82923 0.00011 0.00000 0.05110 0.05120 -1.77803 D46 1.80907 0.00019 0.00000 0.04658 0.04662 1.85569 D47 -0.54396 0.00004 0.00000 0.02767 0.02782 -0.51614 D48 -0.93841 0.00008 0.00000 0.02923 0.02939 -0.90902 D49 1.77646 -0.00016 0.00000 -0.00420 -0.00421 1.77225 D50 1.77543 -0.00019 0.00000 0.00595 0.00585 1.78128 D51 -0.01137 -0.00011 0.00000 0.01239 0.01240 0.00103 D52 -2.65625 -0.00002 0.00000 0.00787 0.00782 -2.64844 D53 1.27390 -0.00018 0.00000 -0.01104 -0.01098 1.26292 D54 0.87945 -0.00014 0.00000 -0.00947 -0.00941 0.87004 D55 -1.84519 -0.00019 0.00000 -0.01911 -0.01905 -1.86424 D56 -1.84622 -0.00022 0.00000 -0.00895 -0.00899 -1.85521 D57 2.65017 -0.00014 0.00000 -0.00252 -0.00245 2.64772 D58 0.00529 -0.00006 0.00000 -0.00703 -0.00703 -0.00174 D59 -2.34775 -0.00021 0.00000 -0.02595 -0.02583 -2.37357 D60 -2.74220 -0.00017 0.00000 -0.02438 -0.02425 -2.76645 D61 0.49240 0.00004 0.00000 0.01657 0.01649 0.50889 D62 0.49137 0.00000 0.00000 0.02673 0.02655 0.51792 D63 -1.29543 0.00008 0.00000 0.03316 0.03310 -1.26233 D64 2.34288 0.00017 0.00000 0.02865 0.02852 2.37139 D65 -0.01016 0.00002 0.00000 0.00974 0.00972 -0.00044 D66 -0.40461 0.00006 0.00000 0.01130 0.01129 -0.39332 D67 0.88179 0.00023 0.00000 0.01828 0.01807 0.89986 D68 0.88076 0.00019 0.00000 0.02843 0.02813 0.90889 D69 -0.90604 0.00027 0.00000 0.03487 0.03468 -0.87136 D70 2.73226 0.00036 0.00000 0.03035 0.03010 2.76236 D71 0.37923 0.00021 0.00000 0.01144 0.01130 0.39053 D72 -0.01522 0.00025 0.00000 0.01301 0.01287 -0.00235 D73 1.20442 0.00014 0.00000 -0.00157 -0.00144 1.20298 D74 -1.93996 0.00008 0.00000 -0.00899 -0.00901 -1.94898 D75 0.80221 0.00005 0.00000 -0.00425 -0.00433 0.79788 D76 -2.34218 -0.00001 0.00000 -0.01167 -0.01190 -2.35408 D77 -0.44454 0.00005 0.00000 -0.00023 -0.00009 -0.44462 D78 2.69426 -0.00001 0.00000 -0.00764 -0.00766 2.68660 D79 -3.13957 0.00012 0.00000 0.01472 0.01492 -3.12465 D80 -0.00078 0.00006 0.00000 0.00731 0.00735 0.00658 D81 1.26383 0.00023 0.00000 0.00421 0.00450 1.26833 D82 -1.88056 0.00017 0.00000 -0.00321 -0.00307 -1.88363 D83 0.74495 -0.00021 0.00000 -0.01687 -0.01774 0.72720 D84 -2.39944 -0.00027 0.00000 -0.02429 -0.02532 -2.42476 D85 0.07106 0.00021 0.00000 0.04234 0.04218 0.11324 D86 2.64205 0.00004 0.00000 0.00272 0.00266 2.64471 D87 1.51000 0.00011 0.00000 0.02298 0.02281 1.53282 D88 -2.20220 -0.00005 0.00000 -0.01664 -0.01671 -2.21891 D89 -2.55278 0.00014 0.00000 0.02216 0.02211 -2.53067 D90 0.01820 -0.00003 0.00000 -0.01746 -0.01741 0.00079 D91 -0.55693 0.00000 0.00000 0.02952 0.02928 -0.52765 D92 2.01406 -0.00017 0.00000 -0.01010 -0.01024 2.00381 D93 -1.20368 -0.00012 0.00000 0.00462 0.00462 -1.19906 D94 1.94474 -0.00007 0.00000 0.00708 0.00697 1.95171 D95 -0.79110 -0.00015 0.00000 -0.00312 -0.00314 -0.79424 D96 2.35732 -0.00009 0.00000 -0.00066 -0.00079 2.35653 D97 3.12661 -0.00001 0.00000 0.00214 0.00218 3.12878 D98 -0.00816 0.00004 0.00000 0.00460 0.00453 -0.00363 D99 0.44800 0.00006 0.00000 -0.00224 -0.00222 0.44577 D100 -2.68677 0.00011 0.00000 0.00022 0.00013 -2.68664 D101 -1.28582 -0.00005 0.00000 0.02225 0.02249 -1.26333 D102 1.86260 0.00000 0.00000 0.02470 0.02484 1.88744 D103 -0.76588 0.00010 0.00000 0.04439 0.04415 -0.72172 D104 2.38254 0.00015 0.00000 0.04684 0.04651 2.42905 D105 -2.64439 0.00007 0.00000 0.00315 0.00322 -2.64118 D106 -0.09444 0.00000 0.00000 0.00245 0.00251 -0.09192 D107 0.01821 -0.00003 0.00000 -0.01745 -0.01742 0.00079 D108 2.56817 -0.00010 0.00000 -0.01815 -0.01812 2.55004 D109 2.23682 -0.00002 0.00000 -0.01502 -0.01502 2.22180 D110 -1.49641 -0.00009 0.00000 -0.01572 -0.01572 -1.51213 D111 -1.97014 -0.00006 0.00000 -0.03221 -0.03246 -2.00260 D112 0.57982 -0.00013 0.00000 -0.03291 -0.03316 0.54665 D113 -0.00436 -0.00003 0.00000 -0.00439 -0.00448 -0.00885 D114 3.13502 -0.00008 0.00000 -0.01025 -0.01048 3.12454 D115 0.00767 0.00000 0.00000 -0.00001 0.00009 0.00776 D116 -3.12851 0.00003 0.00000 0.00192 0.00194 -3.12657 D117 0.00236 -0.00005 0.00000 -0.00710 -0.00713 -0.00477 D118 0.81953 0.00002 0.00000 0.00322 0.00318 0.82271 D119 -2.09485 0.00008 0.00000 -0.00259 -0.00262 -2.09747 D120 2.16152 -0.00001 0.00000 -0.00527 -0.00527 2.15625 D121 -0.82656 -0.00006 0.00000 -0.00133 -0.00133 -0.82789 D122 -0.00939 0.00001 0.00000 0.00899 0.00898 -0.00041 D123 -2.92377 0.00006 0.00000 0.00318 0.00318 -2.92059 D124 1.33260 -0.00002 0.00000 0.00050 0.00053 1.33313 D125 2.10544 -0.00014 0.00000 -0.01948 -0.01964 2.08580 D126 2.92261 -0.00007 0.00000 -0.00916 -0.00932 2.91328 D127 0.00823 -0.00002 0.00000 -0.01497 -0.01512 -0.00689 D128 -2.01859 -0.00010 0.00000 -0.01765 -0.01778 -2.03636 D129 -2.15130 -0.00016 0.00000 -0.01502 -0.01511 -2.16640 D130 -1.33413 -0.00009 0.00000 -0.00470 -0.00479 -1.33892 D131 2.03468 -0.00003 0.00000 -0.01052 -0.01059 2.02408 D132 0.00786 -0.00012 0.00000 -0.01320 -0.01324 -0.00538 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.073144 0.001800 NO RMS Displacement 0.013644 0.001200 NO Predicted change in Energy=-1.363675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035748 0.743920 -0.366244 2 1 0 1.477026 1.298830 -1.208114 3 6 0 1.091495 -0.651739 -0.334640 4 1 0 1.577064 -1.207230 -1.151365 5 6 0 0.347855 -1.318714 0.636270 6 1 0 0.226828 -2.412991 0.581697 7 6 0 0.238751 1.392743 0.574125 8 1 0 0.029770 2.470046 0.469334 9 6 0 -1.603189 -0.761397 -0.110630 10 1 0 -2.049350 -1.407383 0.650030 11 6 0 -1.660192 0.644953 -0.141801 12 1 0 -2.157250 1.286938 0.589939 13 6 0 -1.486413 -1.224227 -1.521197 14 6 0 -1.576223 1.052546 -1.571518 15 8 0 -1.590366 2.119510 -2.163966 16 8 0 -1.417756 -2.314786 -2.065065 17 8 0 -1.466133 -0.102714 -2.371667 18 6 0 0.153051 -0.699471 1.978003 19 1 0 1.019033 -1.015414 2.624875 20 1 0 -0.771064 -1.111541 2.461642 21 6 0 0.088252 0.821567 1.942419 22 1 0 0.918412 1.239940 2.577882 23 1 0 -0.872597 1.174529 2.403878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397129 2.171706 0.000000 4 H 2.171733 2.508697 1.100631 0.000000 5 C 2.394304 3.395337 1.393026 2.172331 0.000000 6 H 3.393970 4.306278 2.165487 2.506093 1.102302 7 C 1.393007 2.172216 2.394354 3.395329 2.714363 8 H 2.165570 2.506019 3.393991 4.306175 3.805752 9 C 3.048821 3.864807 2.706202 3.375783 2.162183 10 H 3.895991 4.817843 3.377200 4.054129 2.398884 11 C 2.707076 3.377383 3.048012 3.863888 2.914385 12 H 3.377039 4.054762 3.894568 4.816442 3.614847 13 C 3.401296 3.904588 2.895042 3.085767 2.833396 14 C 2.893151 3.084647 3.398702 3.902094 3.768193 15 O 3.467063 3.316031 4.268329 4.703740 4.839360 16 O 4.273331 4.708752 3.472238 3.321216 3.377388 17 O 3.316311 3.461266 3.315474 3.459789 3.717108 18 C 2.891025 3.987162 2.496252 3.475424 1.490522 19 H 3.470206 4.500810 2.982657 3.822065 2.120618 20 H 3.834611 4.932637 3.391126 4.310068 2.151019 21 C 2.496738 3.475965 2.891734 3.987992 2.520758 22 H 2.987922 3.827438 3.477238 4.508852 3.262223 23 H 3.391280 4.310762 3.833066 4.930859 3.290927 6 7 8 9 10 6 H 0.000000 7 C 3.805761 0.000000 8 H 4.888304 1.102377 0.000000 9 C 2.560477 2.915811 3.666762 0.000000 10 H 2.489358 3.616888 4.403391 1.093142 0.000000 11 C 3.665422 2.162805 2.561332 1.407850 2.233949 12 H 4.401520 2.398388 2.489448 2.234604 2.697150 13 C 2.961506 3.770292 4.461915 1.489144 2.250483 14 C 4.460636 2.830838 2.958648 2.329230 3.348190 15 O 5.602181 3.372091 3.111589 3.537793 4.535220 16 O 3.117635 4.843047 5.604742 2.503441 2.931558 17 O 4.114104 3.717622 4.114378 2.359012 3.342597 18 C 2.211620 2.521028 3.512424 2.729579 2.667437 19 H 2.599113 3.257858 4.215855 3.797837 3.669963 20 H 2.494746 3.294524 4.175930 2.726099 2.236845 21 C 3.511857 1.490342 2.211534 3.095441 3.347810 22 H 4.219828 2.121398 2.597849 4.194272 4.419563 23 H 4.171257 2.151909 2.497017 3.256428 3.335716 11 12 13 14 15 11 C 0.000000 12 H 1.093003 0.000000 13 C 2.329542 3.348562 0.000000 14 C 1.489051 2.250428 2.279100 0.000000 15 O 2.503666 2.932324 3.406543 1.220495 0.000000 16 O 3.538046 4.535230 1.220583 3.406997 4.438756 17 O 2.359865 3.343633 1.407658 1.409604 2.235365 18 C 3.096595 3.348139 3.899694 4.319612 5.304909 19 H 4.193992 4.419341 4.848792 5.349909 6.290446 20 H 3.264007 3.343275 4.048139 4.647358 5.701508 21 C 2.726210 2.662339 4.319893 3.895071 4.622208 22 H 3.794718 3.662489 5.353293 4.845187 5.436242 23 H 2.716844 2.225611 4.640799 4.039027 4.719468 16 17 18 19 20 16 O 0.000000 17 O 2.233743 0.000000 18 C 4.628506 4.679477 0.000000 19 H 5.442595 5.654600 1.126139 0.000000 20 H 4.728328 4.986153 1.121471 1.800093 0.000000 21 C 5.307042 4.677792 1.522834 2.169471 2.178285 22 H 6.296880 5.655688 2.169550 2.258087 2.897810 23 H 5.695960 4.978902 2.178348 2.902233 2.289052 21 22 23 21 C 0.000000 22 H 1.126062 0.000000 23 H 1.122835 1.800631 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 -0.848789 0.698735 1.435870 2 1 0 -0.353197 1.255651 2.245579 3 6 0 -0.846683 -0.698392 1.436572 4 1 0 -0.349386 -1.253043 2.246785 5 6 0 -1.302472 -1.358216 0.297532 6 1 0 -1.151182 -2.445104 0.193345 7 6 0 -1.305523 1.356144 0.295836 8 1 0 -1.156007 2.443196 0.190010 9 6 0 0.278921 -0.705021 -1.024424 10 1 0 -0.139791 -1.350754 -1.800743 11 6 0 0.276616 0.702826 -1.026184 12 1 0 -0.144521 1.346392 -1.802793 13 6 0 1.470197 -1.137928 -0.242758 14 6 0 1.465131 1.141166 -0.243521 15 8 0 1.944933 2.221850 0.059002 16 8 0 1.955144 -2.216895 0.058040 17 8 0 2.155852 0.002100 0.217367 18 6 0 -2.402009 -0.764268 -0.514811 19 1 0 -3.375991 -1.130317 -0.084048 20 1 0 -2.355316 -1.150430 -1.566665 21 6 0 -2.401334 0.758561 -0.518542 22 1 0 -3.377802 1.127735 -0.096362 23 1 0 -2.348546 1.138602 -1.573787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580333 0.8577026 0.6507589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6100713922 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=895364. SCF Done: E(RAM1) = -0.515004771903E-01 A.U. after 18 cycles Convg = 0.6847D-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 -0.000062353 0.000183204 -0.000042105 2 1 0.000012021 0.000004144 0.000000759 3 6 0.000032169 -0.000152384 -0.000038591 4 1 -0.000006681 -0.000000619 -0.000009170 5 6 0.000171288 -0.000082114 -0.000053028 6 1 -0.000034169 -0.000040641 0.000013640 7 6 0.000144232 0.000036356 -0.000024959 8 1 0.000000393 -0.000007192 0.000022985 9 6 -0.000214207 -0.000672404 0.000564750 10 1 0.000092135 0.000014223 -0.000050178 11 6 -0.000069909 0.000682364 0.000002951 12 1 -0.000034862 -0.000030172 -0.000048228 13 6 0.000088839 -0.000547805 0.000359952 14 6 0.000047126 -0.000189168 -0.000198994 15 8 -0.000045137 -0.000069499 -0.000024826 16 8 0.000009825 -0.000228055 0.000012178 17 8 0.000022697 0.001089516 -0.000609741 18 6 0.000385710 0.000064484 -0.000273295 19 1 0.000040785 -0.000051537 -0.000013731 20 1 -0.000522293 -0.000135202 0.000240714 21 6 -0.000291883 0.000120538 0.000333482 22 1 0.000065489 0.000053747 -0.000081961 23 1 0.000168785 -0.000041785 -0.000082603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089516 RMS 0.000252836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001041622 RMS 0.000094477 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 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.06665 -0.00017 0.00109 0.00293 0.00416 Eigenvalues --- 0.00716 0.00810 0.00868 0.00929 0.01031 Eigenvalues --- 0.01275 0.01419 0.01490 0.01561 0.01822 Eigenvalues --- 0.01843 0.02009 0.02067 0.02171 0.02296 Eigenvalues --- 0.02505 0.02626 0.02876 0.03160 0.03230 Eigenvalues --- 0.04169 0.04460 0.04781 0.04958 0.05338 Eigenvalues --- 0.05618 0.06707 0.07966 0.09337 0.09800 Eigenvalues --- 0.11290 0.11452 0.11601 0.11694 0.15043 Eigenvalues --- 0.19073 0.20255 0.21622 0.23141 0.25417 Eigenvalues --- 0.28118 0.28588 0.28646 0.29083 0.30149 Eigenvalues --- 0.33127 0.34906 0.35474 0.35832 0.39466 Eigenvalues --- 0.41335 0.41467 0.45637 0.52417 0.54874 Eigenvalues --- 0.60438 0.93778 0.951491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44064 0.41048 0.28077 0.19670 0.16176 R22 R17 D24 D35 D118 1 0.13878 0.13826 0.13543 -0.12409 0.12199 RFO step: Lambda0=8.329689022D-11 Lambda=-1.88227143D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01112640 RMS(Int)= 0.00015726 Iteration 2 RMS(Cart)= 0.00014247 RMS(Int)= 0.00008166 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00001 0.00000 -0.00009 -0.00009 2.07981 R2 2.64019 0.00023 0.00000 0.00019 0.00021 2.64040 R3 2.63240 0.00003 0.00000 0.00050 0.00050 2.63290 R4 2.07989 0.00000 0.00000 0.00003 0.00003 2.07992 R5 2.63244 0.00007 0.00000 -0.00021 -0.00020 2.63224 R6 2.08305 0.00003 0.00000 0.00035 0.00031 2.08336 R7 4.08593 0.00003 0.00000 0.00298 0.00305 4.08898 R8 2.81668 0.00004 0.00000 0.00050 0.00053 2.81721 R9 4.83860 0.00001 0.00000 0.00624 0.00632 4.84492 R10 2.08319 0.00002 0.00000 -0.00030 -0.00031 2.08289 R11 4.08711 0.00002 0.00000 -0.00665 -0.00662 4.08049 R12 2.81634 0.00007 0.00000 0.00092 0.00095 2.81729 R13 4.84022 -0.00001 0.00000 -0.00859 -0.00856 4.83165 R14 2.06574 -0.00012 0.00000 -0.00061 -0.00061 2.06513 R15 2.66045 0.00051 0.00000 0.00391 0.00374 2.66420 R16 2.81407 0.00014 0.00000 -0.00016 -0.00017 2.81391 R17 5.15816 -0.00001 0.00000 -0.01922 -0.01929 5.13887 R18 5.15158 0.00003 0.00000 -0.06738 -0.06747 5.08411 R19 4.25280 0.00005 0.00000 0.00053 0.00053 4.25333 R20 2.06548 -0.00003 0.00000 -0.00004 -0.00004 2.06544 R21 2.81390 0.00023 0.00000 0.00037 0.00036 2.81426 R22 5.15179 0.00005 0.00000 0.00884 0.00876 5.16055 R23 5.13409 0.00001 0.00000 0.04377 0.04369 5.17778 R24 2.30657 0.00020 0.00000 -0.00010 -0.00010 2.30647 R25 2.66009 0.00104 0.00000 0.00576 0.00579 2.66588 R26 2.30640 -0.00005 0.00000 -0.00006 -0.00006 2.30634 R27 2.66377 -0.00017 0.00000 -0.00454 -0.00451 2.65926 R28 2.12809 0.00004 0.00000 -0.00055 -0.00055 2.12755 R29 2.11927 0.00044 0.00000 0.00375 0.00389 2.12317 R30 2.87774 0.00023 0.00000 0.00059 0.00071 2.87845 R31 2.12795 0.00002 0.00000 0.00016 0.00016 2.12811 R32 2.12185 -0.00012 0.00000 -0.00073 -0.00058 2.12127 A1 2.10012 -0.00001 0.00000 0.00036 0.00039 2.10050 A2 2.10704 -0.00001 0.00000 0.00065 0.00067 2.10772 A3 2.06331 0.00002 0.00000 -0.00062 -0.00067 2.06264 A4 2.10017 0.00000 0.00000 -0.00022 -0.00020 2.09996 A5 2.06321 0.00000 0.00000 0.00091 0.00087 2.06409 A6 2.10721 0.00000 0.00000 -0.00058 -0.00056 2.10665 A7 2.09372 0.00006 0.00000 -0.00076 -0.00079 2.09293 A8 1.68859 0.00001 0.00000 0.00098 0.00098 1.68958 A9 2.09238 -0.00002 0.00000 0.00393 0.00392 2.09630 A10 2.02934 -0.00003 0.00000 -0.00048 -0.00046 2.02889 A11 2.09378 0.00001 0.00000 0.00143 0.00142 2.09520 A12 1.68891 0.00001 0.00000 0.00104 0.00107 1.68999 A13 2.09330 0.00001 0.00000 -0.00296 -0.00298 2.09032 A14 2.02936 -0.00001 0.00000 -0.00076 -0.00073 2.02864 A15 1.54639 0.00001 0.00000 -0.00149 -0.00151 1.54488 A16 1.87724 -0.00002 0.00000 -0.00291 -0.00291 1.87433 A17 1.74806 -0.00002 0.00000 0.00360 0.00362 1.75168 A18 0.88345 0.00009 0.00000 0.01052 0.01050 0.89395 A19 1.28948 -0.00002 0.00000 -0.00211 -0.00211 1.28737 A20 2.31757 -0.00001 0.00000 -0.00354 -0.00356 2.31401 A21 1.57039 0.00002 0.00000 0.00516 0.00517 1.57557 A22 0.86042 0.00001 0.00000 0.00157 0.00157 0.86199 A23 0.98106 0.00005 0.00000 0.01031 0.01037 0.99142 A24 2.20086 0.00006 0.00000 0.00123 0.00120 2.20206 A25 2.10304 0.00001 0.00000 0.00101 0.00101 2.10405 A26 1.31146 0.00003 0.00000 -0.00196 -0.00198 1.30948 A27 0.91738 -0.00004 0.00000 -0.00303 -0.00286 0.91452 A28 1.86782 -0.00006 0.00000 -0.00155 -0.00152 1.86630 A29 1.59113 -0.00001 0.00000 -0.00450 -0.00451 1.58662 A30 1.73306 0.00001 0.00000 -0.00962 -0.00974 1.72332 A31 2.32048 -0.00001 0.00000 0.00653 0.00655 2.32703 A32 2.54977 0.00007 0.00000 0.01531 0.01538 2.56516 A33 1.87811 -0.00003 0.00000 0.00244 0.00243 1.88054 A34 1.54539 0.00003 0.00000 -0.00029 -0.00030 1.54509 A35 1.74536 0.00000 0.00000 0.00145 0.00147 1.74683 A36 0.88656 -0.00001 0.00000 -0.00645 -0.00644 0.88012 A37 2.31829 -0.00003 0.00000 0.00328 0.00326 2.32154 A38 1.28886 0.00002 0.00000 0.00101 0.00102 1.28988 A39 1.56764 0.00000 0.00000 -0.00065 -0.00065 1.56699 A40 0.86093 0.00001 0.00000 -0.00034 -0.00033 0.86060 A41 0.98396 -0.00001 0.00000 -0.00729 -0.00725 0.97670 A42 2.20226 -0.00003 0.00000 -0.00247 -0.00250 2.19976 A43 1.86754 0.00004 0.00000 0.00012 0.00016 1.86771 A44 1.59262 -0.00004 0.00000 0.00391 0.00388 1.59650 A45 1.73375 -0.00005 0.00000 0.00913 0.00903 1.74277 A46 2.10327 -0.00002 0.00000 0.00067 0.00065 2.10392 A47 1.30962 0.00002 0.00000 -0.00217 -0.00218 1.30745 A48 0.91479 0.00004 0.00000 -0.00282 -0.00271 0.91208 A49 2.31876 0.00002 0.00000 0.00046 0.00049 2.31925 A50 2.54983 0.00000 0.00000 -0.00821 -0.00817 2.54166 A51 2.35205 -0.00010 0.00000 -0.00029 -0.00027 2.35179 A52 1.90265 -0.00006 0.00000 0.00023 0.00020 1.90285 A53 2.02844 0.00016 0.00000 0.00007 0.00009 2.02852 A54 2.35282 -0.00003 0.00000 -0.00082 -0.00079 2.35202 A55 1.90190 0.00017 0.00000 0.00176 0.00171 1.90362 A56 2.02843 -0.00014 0.00000 -0.00096 -0.00094 2.02749 A57 1.88482 -0.00008 0.00000 -0.00056 -0.00057 1.88425 A58 1.87551 -0.00004 0.00000 0.00446 0.00479 1.88030 A59 1.92117 0.00001 0.00000 -0.00219 -0.00217 1.91900 A60 1.98176 0.00004 0.00000 0.00129 0.00103 1.98279 A61 2.75965 -0.00003 0.00000 0.00055 -0.00025 2.75940 A62 1.54820 0.00004 0.00000 0.01394 0.01390 1.56209 A63 1.85756 0.00004 0.00000 -0.00275 -0.00281 1.85475 A64 1.90325 -0.00001 0.00000 0.00236 0.00215 1.90541 A65 1.91986 -0.00004 0.00000 -0.00320 -0.00303 1.91682 A66 1.98227 -0.00002 0.00000 -0.00126 -0.00145 1.98081 A67 1.87682 -0.00005 0.00000 -0.00205 -0.00186 1.87496 A68 1.92118 -0.00001 0.00000 0.00004 0.00005 1.92123 A69 1.55124 0.00002 0.00000 -0.01334 -0.01336 1.53788 A70 2.76066 -0.00006 0.00000 0.00092 0.00056 2.76122 A71 1.90344 0.00003 0.00000 0.00177 0.00168 1.90512 A72 1.91855 0.00004 0.00000 0.00089 0.00104 1.91959 A73 1.85683 0.00001 0.00000 0.00069 0.00064 1.85747 D1 -0.00006 -0.00001 0.00000 0.00446 0.00445 0.00440 D2 -2.97304 -0.00002 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-0.00004 0.00000 -0.00197 -0.00196 1.94975 D95 -0.79424 -0.00002 0.00000 -0.00469 -0.00468 -0.79892 D96 2.35653 -0.00003 0.00000 -0.00193 -0.00193 2.35460 D97 3.12878 0.00000 0.00000 -0.00802 -0.00800 3.12078 D98 -0.00363 -0.00001 0.00000 -0.00525 -0.00525 -0.00888 D99 0.44577 0.00001 0.00000 -0.00405 -0.00402 0.44175 D100 -2.68664 0.00000 0.00000 -0.00129 -0.00127 -2.68791 D101 -1.26333 -0.00001 0.00000 -0.00171 -0.00168 -1.26501 D102 1.88744 -0.00003 0.00000 0.00105 0.00108 1.88851 D103 -0.72172 -0.00004 0.00000 0.00014 0.00000 -0.72173 D104 2.42905 -0.00005 0.00000 0.00290 0.00275 2.43180 D105 -2.64118 0.00003 0.00000 -0.01418 -0.01413 -2.65531 D106 -0.09192 0.00001 0.00000 -0.06204 -0.06203 -0.15395 D107 0.00079 0.00004 0.00000 -0.01390 -0.01385 -0.01306 D108 2.55004 0.00001 0.00000 -0.06176 -0.06175 2.48830 D109 2.22180 0.00002 0.00000 -0.01736 -0.01733 2.20447 D110 -1.51213 -0.00001 0.00000 -0.06522 -0.06523 -1.57736 D111 -2.00260 0.00002 0.00000 -0.01832 -0.01832 -2.02092 D112 0.54665 -0.00001 0.00000 -0.06619 -0.06622 0.48043 D113 -0.00885 0.00002 0.00000 0.00081 0.00083 -0.00801 D114 3.12454 0.00002 0.00000 0.00222 0.00224 3.12678 D115 0.00776 -0.00001 0.00000 0.00265 0.00263 0.01039 D116 -3.12657 -0.00002 0.00000 0.00484 0.00481 -3.12176 D117 -0.00477 -0.00001 0.00000 0.03665 0.03663 0.03186 D118 0.82271 0.00000 0.00000 0.02320 0.02317 0.84588 D119 -2.09747 0.00005 0.00000 0.03883 0.03876 -2.05871 D120 2.15625 0.00000 0.00000 0.03648 0.03644 2.19269 D121 -0.82789 -0.00003 0.00000 0.02062 0.02064 -0.80725 D122 -0.00041 -0.00002 0.00000 0.00717 0.00718 0.00677 D123 -2.92059 0.00003 0.00000 0.02280 0.02276 -2.89782 D124 1.33313 -0.00002 0.00000 0.02045 0.02044 1.35357 D125 2.08580 -0.00004 0.00000 0.04480 0.04491 2.13071 D126 2.91328 -0.00003 0.00000 0.03134 0.03145 2.94473 D127 -0.00689 0.00001 0.00000 0.04698 0.04704 0.04014 D128 -2.03636 -0.00003 0.00000 0.04463 0.04471 -1.99165 D129 -2.16640 -0.00002 0.00000 0.04104 0.04105 -2.12536 D130 -1.33892 -0.00001 0.00000 0.02758 0.02759 -1.31134 D131 2.02408 0.00004 0.00000 0.04322 0.04318 2.06726 D132 -0.00538 -0.00001 0.00000 0.04087 0.04085 0.03547 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.068604 0.001800 NO RMS Displacement 0.011132 0.001200 NO Predicted change in Energy=-2.886416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034742 0.744509 -0.369591 2 1 0 1.473139 1.298399 -1.213573 3 6 0 1.097293 -0.650827 -0.332184 4 1 0 1.589271 -1.206933 -1.144668 5 6 0 0.353787 -1.318632 0.638110 6 1 0 0.238191 -2.413742 0.585149 7 6 0 0.236789 1.392818 0.570715 8 1 0 0.023286 2.469003 0.465265 9 6 0 -1.599788 -0.767643 -0.111539 10 1 0 -2.042865 -1.417095 0.647505 11 6 0 -1.658817 0.640687 -0.138904 12 1 0 -2.155272 1.277879 0.597390 13 6 0 -1.483272 -1.224307 -1.524045 14 6 0 -1.584119 1.052212 -1.568207 15 8 0 -1.610222 2.120745 -2.157346 16 8 0 -1.408277 -2.312402 -2.071874 17 8 0 -1.470645 -0.097112 -2.372222 18 6 0 0.141047 -0.697181 1.976405 19 1 0 0.982730 -1.029210 2.646378 20 1 0 -0.803554 -1.093931 2.437534 21 6 0 0.099532 0.825081 1.942377 22 1 0 0.947283 1.231808 2.562136 23 1 0 -0.847505 1.193788 2.419077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100588 0.000000 3 C 1.397238 2.172002 0.000000 4 H 2.171721 2.508969 1.100648 0.000000 5 C 2.394934 3.395664 1.392923 2.171911 0.000000 6 H 3.394196 4.305867 2.165045 2.504809 1.102467 7 C 1.393272 2.172823 2.394197 3.395652 2.714809 8 H 2.166543 2.508163 3.394519 4.307749 3.805954 9 C 3.048596 3.863404 2.708611 3.380892 2.163797 10 H 3.895982 4.816618 3.377506 4.055671 2.398692 11 C 2.705411 3.375892 3.049837 3.869798 2.914319 12 H 3.375755 4.055290 3.893995 4.819820 3.610942 13 C 3.398439 3.898821 2.899780 3.095925 2.838767 14 C 2.896514 3.087588 3.408528 3.918358 3.774151 15 O 3.476482 3.327773 4.282927 4.726067 4.847806 16 O 4.267413 4.698631 3.473505 3.326721 3.381784 17 O 3.315995 3.457714 3.326058 3.478747 3.725958 18 C 2.894970 3.991587 2.499227 3.478261 1.490803 19 H 3.499265 4.534037 3.004685 3.843372 2.124259 20 H 3.826113 4.923125 3.388347 4.309356 2.151245 21 C 2.495256 3.474312 2.889197 3.984752 2.522154 22 H 2.973236 3.812734 3.455996 4.483303 3.249440 23 H 3.394315 4.311900 3.841130 4.939799 3.305631 6 7 8 9 10 6 H 0.000000 7 C 3.806587 0.000000 8 H 4.888942 1.102215 0.000000 9 C 2.563822 2.916518 3.666463 0.000000 10 H 2.490063 3.619162 4.404992 1.092819 0.000000 11 C 3.667755 2.159301 2.556801 1.409832 2.236157 12 H 4.399645 2.394970 2.486434 2.235017 2.697782 13 C 2.971008 3.767754 4.457310 1.489056 2.250764 14 C 4.468847 2.829613 2.953990 2.331094 3.349224 15 O 5.612440 3.373966 3.109296 3.539522 4.535491 16 O 3.127443 4.839233 5.598954 2.503173 2.932457 17 O 4.127098 3.714311 4.107081 2.361563 3.344928 18 C 2.211699 2.520560 3.510290 2.719372 2.655885 19 H 2.592283 3.275824 4.232645 3.787337 3.646940 20 H 2.501692 3.278909 4.155480 2.690395 2.201029 21 C 3.514437 1.490846 2.211370 3.105323 3.360641 22 H 4.207294 2.120491 2.604091 4.199275 4.429840 23 H 4.190024 2.152150 2.490348 3.288945 3.374027 11 12 13 14 15 11 C 0.000000 12 H 1.092982 0.000000 13 C 2.329728 3.348582 0.000000 14 C 1.489241 2.250989 2.279179 0.000000 15 O 2.503406 2.931907 3.406839 1.220462 0.000000 16 O 3.538345 4.535757 1.220530 3.406645 4.438567 17 O 2.359548 3.343339 1.410721 1.407218 2.232608 18 C 3.082845 3.328006 3.894794 4.312870 5.300523 19 H 4.186182 4.400917 4.848882 5.355722 6.302490 20 H 3.221553 3.292226 4.021581 4.610984 5.665490 21 C 2.730846 2.664237 4.326816 3.900060 4.627065 22 H 3.799578 3.672628 5.351352 4.847678 5.441007 23 H 2.739966 2.244074 4.669003 4.057225 4.731241 16 17 18 19 20 16 O 0.000000 17 O 2.236428 0.000000 18 C 4.625788 4.676344 0.000000 19 H 5.442922 5.663410 1.125850 0.000000 20 H 4.710109 4.957057 1.123531 1.799615 0.000000 21 C 5.313333 4.683125 1.523208 2.171187 2.177924 22 H 6.291593 5.653344 2.171197 2.262865 2.913764 23 H 5.725075 5.001127 2.179210 2.888450 2.288216 21 22 23 21 C 0.000000 22 H 1.126148 0.000000 23 H 1.122527 1.800882 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 -0.847115 0.692005 1.439746 2 1 0 -0.348778 1.243140 2.251659 3 6 0 -0.854894 -0.705207 1.435949 4 1 0 -0.366133 -1.265765 2.247314 5 6 0 -1.309281 -1.359171 0.293102 6 1 0 -1.163030 -2.446744 0.187141 7 6 0 -1.301006 1.355612 0.301846 8 1 0 -1.147352 2.442160 0.198488 9 6 0 0.278546 -0.706653 -1.024110 10 1 0 -0.139727 -1.351279 -1.801130 11 6 0 0.275337 0.703173 -1.021804 12 1 0 -0.148096 1.346488 -1.797344 13 6 0 1.469832 -1.138861 -0.242240 14 6 0 1.467242 1.140316 -0.243275 15 8 0 1.950681 2.220857 0.053789 16 8 0 1.953459 -2.217704 0.060907 17 8 0 2.157579 0.003885 0.217400 18 6 0 -2.395353 -0.756572 -0.531406 19 1 0 -3.377906 -1.139375 -0.136958 20 1 0 -2.318563 -1.120393 -1.591622 21 6 0 -2.405862 0.766409 -0.507322 22 1 0 -3.377004 1.122242 -0.061815 23 1 0 -2.371853 1.166915 -1.555418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575238 0.8568610 0.6503219 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5230846120 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=895364. SCF Done: E(RAM1) = -0.514738170029E-01 A.U. after 14 cycles Convg = 0.3079D-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 0.000124769 -0.000319874 -0.000001865 2 1 -0.000030487 -0.000005698 -0.000015186 3 6 0.000119131 0.000282907 -0.000060439 4 1 -0.000031660 0.000002503 -0.000020295 5 6 -0.000415448 0.000209596 0.000222402 6 1 -0.000018665 0.000071948 0.000084188 7 6 -0.000157180 -0.000075848 0.000170298 8 1 0.000081098 0.000110608 -0.000099151 9 6 0.000409340 0.001299929 -0.000562869 10 1 -0.000176172 -0.000038993 -0.000158092 11 6 0.000053899 -0.000824369 0.000514099 12 1 -0.000144952 -0.000010805 -0.000054081 13 6 0.000117869 0.000440830 -0.000432245 14 6 -0.000116475 0.000232613 0.000629838 15 8 0.000053012 0.000751392 -0.000073283 16 8 -0.000077070 0.000354756 -0.000070249 17 8 0.000103253 -0.002174724 0.000231962 18 6 -0.000553561 -0.000066243 0.000455821 19 1 0.000251531 0.000117765 -0.000306014 20 1 0.000463599 0.000090804 -0.000046054 21 6 -0.000097198 -0.000177452 -0.000305506 22 1 0.000001695 -0.000099344 -0.000031020 23 1 0.000039673 -0.000172301 -0.000072260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174724 RMS 0.000403728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001326824 RMS 0.000151839 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 22 23 24 25 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 Eigenvalues --- -0.06841 0.00020 0.00157 0.00281 0.00411 Eigenvalues --- 0.00683 0.00807 0.00831 0.00925 0.01025 Eigenvalues --- 0.01276 0.01402 0.01473 0.01562 0.01814 Eigenvalues --- 0.01840 0.02010 0.02064 0.02166 0.02291 Eigenvalues --- 0.02510 0.02607 0.02857 0.03128 0.03255 Eigenvalues --- 0.04250 0.04441 0.04878 0.04990 0.05348 Eigenvalues --- 0.05613 0.06708 0.07982 0.09351 0.09815 Eigenvalues --- 0.11303 0.11453 0.11611 0.11729 0.15133 Eigenvalues --- 0.19113 0.20292 0.21792 0.23396 0.25432 Eigenvalues --- 0.28293 0.28611 0.28660 0.29229 0.30499 Eigenvalues --- 0.33511 0.34922 0.35493 0.35832 0.39549 Eigenvalues --- 0.41337 0.41491 0.45854 0.52478 0.54877 Eigenvalues --- 0.60478 0.93941 0.952471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43521 0.41815 0.26972 0.20122 0.16131 R17 R22 D24 D35 D118 1 0.14357 0.14150 0.14007 -0.12142 0.12101 RFO step: Lambda0=2.486025980D-07 Lambda=-5.98507383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01027540 RMS(Int)= 0.00013032 Iteration 2 RMS(Cart)= 0.00011583 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 0.00000 0.00000 0.00009 0.00009 2.07989 R2 2.64040 -0.00037 0.00000 0.00009 0.00010 2.64050 R3 2.63290 0.00004 0.00000 -0.00045 -0.00045 2.63245 R4 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07989 R5 2.63224 0.00007 0.00000 0.00017 0.00019 2.63243 R6 2.08336 -0.00003 0.00000 -0.00017 -0.00020 2.08316 R7 4.08898 -0.00008 0.00000 -0.00249 -0.00242 4.08656 R8 2.81721 -0.00017 0.00000 -0.00040 -0.00038 2.81683 R9 4.84492 -0.00007 0.00000 -0.00588 -0.00581 4.83911 R10 2.08289 0.00003 0.00000 0.00028 0.00029 2.08317 R11 4.08049 -0.00003 0.00000 0.00614 0.00616 4.08665 R12 2.81729 -0.00013 0.00000 -0.00063 -0.00060 2.81669 R13 4.83165 0.00005 0.00000 0.00803 0.00804 4.83969 R14 2.06513 0.00003 0.00000 0.00020 0.00021 2.06533 R15 2.66420 -0.00073 0.00000 -0.00174 -0.00186 2.66233 R16 2.81391 0.00006 0.00000 0.00043 0.00043 2.81434 R17 5.13887 -0.00001 0.00000 0.01584 0.01579 5.15465 R18 5.08411 0.00006 0.00000 0.05767 0.05760 5.14171 R19 4.25333 -0.00005 0.00000 0.00016 0.00016 4.25348 R20 2.06544 0.00002 0.00000 -0.00006 -0.00006 2.06538 R21 2.81426 -0.00016 0.00000 0.00006 0.00005 2.81431 R22 5.16055 -0.00012 0.00000 -0.00380 -0.00387 5.15668 R23 5.17778 -0.00008 0.00000 -0.03224 -0.03230 5.14548 R24 2.30647 -0.00029 0.00000 0.00007 0.00007 2.30653 R25 2.66588 -0.00133 0.00000 -0.00253 -0.00250 2.66337 R26 2.30634 0.00069 0.00000 0.00020 0.00020 2.30654 R27 2.65926 0.00103 0.00000 0.00322 0.00324 2.66250 R28 2.12755 -0.00003 0.00000 0.00051 0.00051 2.12806 R29 2.12317 -0.00032 0.00000 -0.00224 -0.00215 2.12102 R30 2.87845 -0.00048 0.00000 -0.00072 -0.00064 2.87780 R31 2.12811 -0.00005 0.00000 -0.00002 -0.00002 2.12809 R32 2.12127 -0.00004 0.00000 -0.00029 -0.00016 2.12111 A1 2.10050 0.00002 0.00000 -0.00040 -0.00038 2.10012 A2 2.10772 0.00002 0.00000 -0.00055 -0.00053 2.10718 A3 2.06264 -0.00005 0.00000 0.00067 0.00062 2.06326 A4 2.09996 0.00002 0.00000 0.00010 0.00012 2.10008 A5 2.06409 -0.00005 0.00000 -0.00079 -0.00082 2.06327 A6 2.10665 0.00002 0.00000 0.00055 0.00057 2.10721 A7 2.09293 -0.00005 0.00000 0.00094 0.00092 2.09385 A8 1.68958 -0.00002 0.00000 -0.00078 -0.00077 1.68881 A9 2.09630 0.00004 0.00000 -0.00327 -0.00327 2.09303 A10 2.02889 -0.00001 0.00000 0.00032 0.00033 2.02922 A11 2.09520 -0.00006 0.00000 -0.00106 -0.00106 2.09413 A12 1.68999 -0.00002 0.00000 -0.00230 -0.00227 1.68772 A13 2.09032 0.00000 0.00000 0.00290 0.00289 2.09321 A14 2.02864 0.00006 0.00000 0.00008 0.00009 2.02873 A15 1.54488 0.00001 0.00000 0.00235 0.00233 1.54721 A16 1.87433 0.00001 0.00000 0.00294 0.00293 1.87726 A17 1.75168 -0.00003 0.00000 -0.00655 -0.00652 1.74516 A18 0.89395 -0.00009 0.00000 -0.00858 -0.00859 0.88536 A19 1.28737 0.00002 0.00000 0.00333 0.00333 1.29070 A20 2.31401 0.00001 0.00000 0.00358 0.00354 2.31755 A21 1.57557 -0.00008 0.00000 -0.00810 -0.00808 1.56749 A22 0.86199 -0.00004 0.00000 -0.00122 -0.00122 0.86076 A23 0.99142 -0.00006 0.00000 -0.00865 -0.00862 0.98281 A24 2.20206 -0.00005 0.00000 -0.00029 -0.00032 2.20174 A25 2.10405 -0.00011 0.00000 -0.00034 -0.00034 2.10371 A26 1.30948 0.00002 0.00000 0.00159 0.00158 1.31106 A27 0.91452 0.00008 0.00000 0.00163 0.00178 0.91630 A28 1.86630 0.00015 0.00000 0.00088 0.00090 1.86720 A29 1.58662 0.00001 0.00000 0.00564 0.00563 1.59225 A30 1.72332 -0.00002 0.00000 0.01102 0.01091 1.73423 A31 2.32703 -0.00007 0.00000 -0.00883 -0.00880 2.31823 A32 2.56516 -0.00014 0.00000 -0.01662 -0.01657 2.54859 A33 1.88054 0.00005 0.00000 -0.00283 -0.00286 1.87768 A34 1.54509 0.00000 0.00000 0.00175 0.00175 1.54684 A35 1.74683 -0.00004 0.00000 -0.00108 -0.00106 1.74577 A36 0.88012 0.00000 0.00000 0.00459 0.00460 0.88472 A37 2.32154 0.00005 0.00000 -0.00358 -0.00362 2.31793 A38 1.28988 0.00001 0.00000 -0.00066 -0.00065 1.28923 A39 1.56699 -0.00005 0.00000 0.00222 0.00223 1.56922 A40 0.86060 0.00001 0.00000 -0.00027 -0.00026 0.86034 A41 0.97670 0.00003 0.00000 0.00528 0.00531 0.98202 A42 2.19976 0.00000 0.00000 0.00153 0.00152 2.20128 A43 1.86771 -0.00001 0.00000 -0.00007 -0.00003 1.86767 A44 1.59650 0.00004 0.00000 -0.00532 -0.00536 1.59114 A45 1.74277 0.00000 0.00000 -0.01051 -0.01058 1.73219 A46 2.10392 0.00000 0.00000 -0.00053 -0.00055 2.10337 A47 1.30745 0.00003 0.00000 0.00496 0.00496 1.31240 A48 0.91208 0.00004 0.00000 0.00596 0.00604 0.91812 A49 2.31925 -0.00006 0.00000 -0.00094 -0.00092 2.31833 A50 2.54166 -0.00002 0.00000 0.00802 0.00803 2.54969 A51 2.35179 0.00016 0.00000 0.00014 0.00015 2.35194 A52 1.90285 0.00019 0.00000 0.00000 -0.00003 1.90282 A53 2.02852 -0.00035 0.00000 -0.00015 -0.00013 2.02839 A54 2.35202 -0.00021 0.00000 0.00001 0.00003 2.35205 A55 1.90362 -0.00026 0.00000 -0.00080 -0.00084 1.90278 A56 2.02749 0.00047 0.00000 0.00081 0.00082 2.02832 A57 1.88425 -0.00007 0.00000 0.00000 0.00000 1.88426 A58 1.88030 -0.00003 0.00000 -0.00531 -0.00505 1.87525 A59 1.91900 0.00003 0.00000 0.00223 0.00224 1.92125 A60 1.98279 -0.00004 0.00000 -0.00043 -0.00063 1.98216 A61 2.75940 -0.00006 0.00000 0.00047 -0.00014 2.75926 A62 1.56209 -0.00005 0.00000 -0.01196 -0.01200 1.55009 A63 1.85475 -0.00003 0.00000 0.00306 0.00302 1.85777 A64 1.90541 0.00009 0.00000 -0.00149 -0.00164 1.90376 A65 1.91682 -0.00001 0.00000 0.00201 0.00212 1.91894 A66 1.98081 0.00006 0.00000 0.00124 0.00109 1.98191 A67 1.87496 -0.00001 0.00000 -0.00010 0.00003 1.87499 A68 1.92123 0.00006 0.00000 -0.00008 -0.00008 1.92115 A69 1.53788 0.00000 0.00000 0.01184 0.01182 1.54971 A70 2.76122 0.00002 0.00000 -0.00221 -0.00243 2.75879 A71 1.90512 -0.00001 0.00000 -0.00123 -0.00123 1.90389 A72 1.91959 -0.00012 0.00000 -0.00038 -0.00027 1.91932 A73 1.85747 0.00002 0.00000 0.00049 0.00041 1.85788 D1 0.00440 0.00000 0.00000 -0.00431 -0.00431 0.00009 D2 -2.96924 0.00002 0.00000 -0.00343 -0.00344 -2.97268 D3 2.97922 -0.00003 0.00000 -0.00628 -0.00628 2.97294 D4 0.00559 -0.00001 0.00000 -0.00540 -0.00541 0.00018 D5 0.01867 -0.00002 0.00000 -0.00033 -0.00033 0.01834 D6 1.82209 0.00000 0.00000 -0.00045 -0.00044 1.82165 D7 -2.71782 -0.00002 0.00000 -0.00572 -0.00575 -2.72357 D8 -2.95544 0.00001 0.00000 0.00164 0.00164 -2.95380 D9 -1.15201 0.00003 0.00000 0.00151 0.00152 -1.15049 D10 0.59126 0.00002 0.00000 -0.00376 -0.00379 0.58747 D11 2.95263 0.00001 0.00000 0.00086 0.00087 2.95349 D12 1.14643 0.00003 0.00000 0.00350 0.00349 1.14992 D13 -0.58274 -0.00005 0.00000 -0.00489 -0.00485 -0.58759 D14 -0.02034 0.00003 0.00000 0.00179 0.00179 -0.01855 D15 -1.82654 0.00005 0.00000 0.00443 0.00441 -1.82213 D16 2.72748 -0.00003 0.00000 -0.00396 -0.00393 2.72355 D17 3.04758 -0.00004 0.00000 0.00457 0.00458 3.05216 D18 -1.00808 -0.00009 0.00000 0.00575 0.00574 -1.00234 D19 0.93904 0.00007 0.00000 0.00497 0.00499 0.94403 D20 -2.53144 -0.00002 0.00000 -0.00348 -0.00339 -2.53484 D21 -1.57574 0.00001 0.00000 0.03061 0.03069 -1.54505 D22 2.69327 0.00005 0.00000 0.02875 0.02874 2.72201 D23 0.53724 0.00008 0.00000 0.02472 0.02470 0.56194 D24 1.18600 -0.00006 0.00000 0.02524 0.02535 1.21135 D25 -0.82817 -0.00002 0.00000 0.02338 0.02340 -0.80477 D26 -2.98420 0.00001 0.00000 0.01935 0.01935 -2.96485 D27 0.99874 0.00002 0.00000 0.00733 0.00734 1.00608 D28 -3.05800 0.00003 0.00000 0.00904 0.00903 -3.04896 D29 -0.94992 0.00003 0.00000 0.00875 0.00872 -0.94120 D30 2.53812 -0.00003 0.00000 -0.00282 -0.00286 2.53527 D31 -0.58560 -0.00003 0.00000 0.02354 0.02358 -0.56202 D32 1.52205 -0.00001 0.00000 0.02270 0.02274 1.54479 D33 -2.74553 0.00004 0.00000 0.02319 0.02319 -2.72234 D34 2.94615 0.00000 0.00000 0.01863 0.01864 2.96478 D35 -1.22938 0.00002 0.00000 0.01779 0.01780 -1.21159 D36 0.78622 0.00007 0.00000 0.01828 0.01825 0.80447 D37 0.00610 0.00004 0.00000 -0.00820 -0.00820 -0.00210 D38 0.01674 0.00006 0.00000 -0.01175 -0.01174 0.00500 D39 -1.76552 0.00000 0.00000 -0.00896 -0.00892 -1.77444 D40 1.87133 0.00001 0.00000 -0.01063 -0.01059 1.86074 D41 -0.50290 0.00006 0.00000 -0.00708 -0.00708 -0.50998 D42 -0.89172 0.00005 0.00000 -0.01027 -0.01025 -0.90197 D43 -0.00005 0.00006 0.00000 -0.01137 -0.01138 -0.01143 D44 0.01059 0.00008 0.00000 -0.01492 -0.01492 -0.00433 D45 -1.77166 0.00002 0.00000 -0.01213 -0.01211 -1.78377 D46 1.86519 0.00003 0.00000 -0.01380 -0.01377 1.85142 D47 -0.50905 0.00008 0.00000 -0.01025 -0.01026 -0.51930 D48 -0.89786 0.00007 0.00000 -0.01344 -0.01343 -0.91129 D49 1.77350 0.00004 0.00000 -0.00286 -0.00289 1.77060 D50 1.78414 0.00007 0.00000 -0.00641 -0.00643 1.77771 D51 0.00188 0.00000 0.00000 -0.00362 -0.00362 -0.00174 D52 -2.64445 0.00001 0.00000 -0.00529 -0.00529 -2.64974 D53 1.26450 0.00006 0.00000 -0.00173 -0.00177 1.26273 D54 0.87568 0.00005 0.00000 -0.00493 -0.00494 0.87074 D55 -1.86144 0.00001 0.00000 -0.00240 -0.00243 -1.86387 D56 -1.85080 0.00004 0.00000 -0.00595 -0.00598 -1.85677 D57 2.65013 -0.00003 0.00000 -0.00317 -0.00316 2.64697 D58 0.00380 -0.00002 0.00000 -0.00483 -0.00483 -0.00103 D59 -2.37044 0.00003 0.00000 -0.00128 -0.00131 -2.37175 D60 -2.75926 0.00002 0.00000 -0.00447 -0.00449 -2.76374 D61 0.51631 0.00000 0.00000 -0.00923 -0.00923 0.50708 D62 0.52695 0.00002 0.00000 -0.01278 -0.01277 0.51418 D63 -1.25531 -0.00004 0.00000 -0.01000 -0.00996 -1.26526 D64 2.38155 -0.00003 0.00000 -0.01166 -0.01162 2.36992 D65 0.00731 0.00002 0.00000 -0.00811 -0.00811 -0.00080 D66 -0.38151 0.00000 0.00000 -0.01130 -0.01128 -0.39279 D67 0.91336 -0.00006 0.00000 -0.01429 -0.01434 0.89902 D68 0.92401 -0.00004 0.00000 -0.01784 -0.01788 0.90612 D69 -0.85825 -0.00010 0.00000 -0.01505 -0.01507 -0.87332 D70 2.77860 -0.00009 0.00000 -0.01672 -0.01673 2.76187 D71 0.40437 -0.00004 0.00000 -0.01317 -0.01322 0.39114 D72 0.01555 -0.00006 0.00000 -0.01636 -0.01639 -0.00084 D73 1.19927 0.00001 0.00000 0.00501 0.00500 1.20427 D74 -1.95091 -0.00001 0.00000 0.00342 0.00340 -1.94751 D75 0.79407 0.00003 0.00000 0.00523 0.00523 0.79930 D76 -2.35611 0.00001 0.00000 0.00364 0.00363 -2.35248 D77 -0.44897 0.00004 0.00000 0.00628 0.00627 -0.44270 D78 2.68404 0.00002 0.00000 0.00470 0.00468 2.68871 D79 -3.13057 0.00005 0.00000 0.00587 0.00587 -3.12470 D80 0.00244 0.00003 0.00000 0.00428 0.00427 0.00671 D81 1.26675 -0.00009 0.00000 0.00192 0.00194 1.26869 D82 -1.88343 -0.00011 0.00000 0.00034 0.00034 -1.88309 D83 0.71905 0.00003 0.00000 0.00902 0.00903 0.72808 D84 -2.43113 0.00001 0.00000 0.00743 0.00743 -2.42369 D85 0.02521 0.00005 0.00000 0.07704 0.07703 0.10224 D86 2.62913 0.00002 0.00000 0.01371 0.01368 2.64281 D87 1.44340 0.00006 0.00000 0.08030 0.08031 1.52371 D88 -2.23586 0.00003 0.00000 0.01697 0.01696 -2.21890 D89 -2.61703 0.00000 0.00000 0.07786 0.07788 -2.53914 D90 -0.01310 -0.00003 0.00000 0.01454 0.01454 0.00143 D91 -0.61794 0.00021 0.00000 0.08107 0.08106 -0.53688 D92 1.98598 0.00017 0.00000 0.01775 0.01772 2.00370 D93 -1.20377 0.00006 0.00000 0.00200 0.00202 -1.20175 D94 1.94975 0.00004 0.00000 0.00035 0.00035 1.95011 D95 -0.79892 0.00005 0.00000 0.00259 0.00259 -0.79633 D96 2.35460 0.00003 0.00000 0.00094 0.00093 2.35553 D97 3.12078 0.00002 0.00000 0.00555 0.00558 3.12636 D98 -0.00888 0.00000 0.00000 0.00390 0.00391 -0.00497 D99 0.44175 0.00003 0.00000 0.00330 0.00333 0.44508 D100 -2.68791 0.00001 0.00000 0.00165 0.00166 -2.68625 D101 -1.26501 0.00003 0.00000 -0.00314 -0.00310 -1.26811 D102 1.88851 0.00001 0.00000 -0.00479 -0.00477 1.88375 D103 -0.72173 -0.00003 0.00000 -0.00664 -0.00680 -0.72852 D104 2.43180 -0.00005 0.00000 -0.00829 -0.00847 2.42333 D105 -2.65531 -0.00006 0.00000 0.01195 0.01198 -2.64332 D106 -0.15395 -0.00004 0.00000 0.04845 0.04843 -0.10552 D107 -0.01306 -0.00003 0.00000 0.01445 0.01449 0.00143 D108 2.48830 -0.00002 0.00000 0.05095 0.05094 2.53923 D109 2.20447 -0.00004 0.00000 0.01690 0.01693 2.22140 D110 -1.57736 -0.00003 0.00000 0.05340 0.05337 -1.52399 D111 -2.02092 -0.00003 0.00000 0.02050 0.02049 -2.00043 D112 0.48043 -0.00002 0.00000 0.05700 0.05694 0.53737 D113 -0.00801 -0.00003 0.00000 -0.00183 -0.00180 -0.00982 D114 3.12678 -0.00004 0.00000 -0.00308 -0.00307 3.12371 D115 0.01039 0.00002 0.00000 -0.00120 -0.00122 0.00917 D116 -3.12176 0.00001 0.00000 -0.00250 -0.00253 -3.12430 D117 0.03186 -0.00003 0.00000 -0.03178 -0.03179 0.00007 D118 0.84588 -0.00003 0.00000 -0.02099 -0.02101 0.82487 D119 -2.05871 -0.00005 0.00000 -0.03160 -0.03168 -2.09039 D120 2.19269 0.00000 0.00000 -0.03127 -0.03131 2.16138 D121 -0.80725 0.00002 0.00000 -0.01830 -0.01829 -0.82554 D122 0.00677 0.00001 0.00000 -0.00751 -0.00751 -0.00074 D123 -2.89782 0.00000 0.00000 -0.01812 -0.01817 -2.91600 D124 1.35357 0.00005 0.00000 -0.01778 -0.01780 1.33577 D125 2.13071 -0.00003 0.00000 -0.03988 -0.03979 2.09092 D126 2.94473 -0.00004 0.00000 -0.02909 -0.02901 2.91572 D127 0.04014 -0.00005 0.00000 -0.03970 -0.03968 0.00047 D128 -1.99165 0.00000 0.00000 -0.03937 -0.03931 -2.03095 D129 -2.12536 -0.00002 0.00000 -0.03592 -0.03590 -2.16126 D130 -1.31134 -0.00003 0.00000 -0.02513 -0.02512 -1.33646 D131 2.06726 -0.00005 0.00000 -0.03574 -0.03579 2.03147 D132 0.03547 0.00000 0.00000 -0.03541 -0.03542 0.00005 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.062061 0.001800 NO RMS Displacement 0.010267 0.001200 NO Predicted change in Energy=-3.191732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033897 0.745247 -0.366648 2 1 0 1.474013 1.300826 -1.208683 3 6 0 1.090883 -0.650537 -0.335555 4 1 0 1.576411 -1.205245 -1.152834 5 6 0 0.348280 -1.318562 0.635423 6 1 0 0.227546 -2.412900 0.580203 7 6 0 0.237738 1.393063 0.575161 8 1 0 0.028395 2.470443 0.472014 9 6 0 -1.604070 -0.761413 -0.109146 10 1 0 -2.049936 -1.406698 0.651974 11 6 0 -1.660532 0.645907 -0.142478 12 1 0 -2.159522 1.288212 0.587591 13 6 0 -1.484906 -1.225489 -1.519251 14 6 0 -1.574812 1.051602 -1.572855 15 8 0 -1.590069 2.118176 -2.166130 16 8 0 -1.415598 -2.316566 -2.061954 17 8 0 -1.462510 -0.103437 -2.371832 18 6 0 0.151825 -0.700120 1.977372 19 1 0 1.015571 -1.019014 2.625752 20 1 0 -0.775295 -1.110528 2.458813 21 6 0 0.089858 0.821111 1.943616 22 1 0 0.923916 1.237712 2.575261 23 1 0 -0.868330 1.176125 2.408074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397293 2.171857 0.000000 4 H 2.171826 2.508784 1.100629 0.000000 5 C 2.394478 3.395466 1.393022 2.172327 0.000000 6 H 3.394204 4.306455 2.165614 2.506249 1.102362 7 C 1.393032 2.172322 2.394485 3.395469 2.714545 8 H 2.165800 2.506503 3.394343 4.306642 3.805993 9 C 3.048804 3.864765 2.706719 3.376645 2.162515 10 H 3.895957 4.817774 3.378125 4.055651 2.399892 11 C 2.705563 3.375068 3.047676 3.863339 2.915406 12 H 3.376878 4.053311 3.895648 4.817011 3.617544 13 C 3.399509 3.903065 2.892472 3.083234 2.830522 14 C 2.890355 3.080595 3.396192 3.898716 3.767287 15 O 3.465294 3.312606 4.266647 4.700903 4.839118 16 O 4.271860 4.707807 3.469662 3.318682 3.373888 17 O 3.312563 3.456593 3.311428 3.454703 3.714710 18 C 2.891638 3.987846 2.496782 3.476030 1.490602 19 H 3.473818 4.504966 2.985093 3.824517 2.120475 20 H 3.834099 4.931992 3.391564 4.310857 2.151849 21 C 2.496856 3.476061 2.891785 3.987977 2.521180 22 H 2.984870 3.824241 3.473645 4.504717 3.260194 23 H 3.391639 4.310807 3.834412 4.932317 3.293311 6 7 8 9 10 6 H 0.000000 7 C 3.805980 0.000000 8 H 4.888599 1.102366 0.000000 9 C 2.560748 2.915870 3.667094 0.000000 10 H 2.490887 3.616353 4.402733 1.092928 0.000000 11 C 3.666526 2.162563 2.561055 1.408847 2.235168 12 H 4.404132 2.399584 2.489579 2.234934 2.697905 13 C 2.958064 3.769731 4.462636 1.489283 2.250847 14 C 4.459477 2.831237 2.960552 2.330306 3.349455 15 O 5.601493 3.373625 3.115015 3.538843 4.536289 16 O 3.112908 4.842441 5.605493 2.503494 2.931834 17 O 4.111498 3.716870 4.115229 2.360661 3.344691 18 C 2.211658 2.520911 3.511952 2.727725 2.665274 19 H 2.597724 3.260070 4.217750 3.795859 3.666528 20 H 2.496206 3.292772 4.173325 2.720875 2.230940 21 C 3.512361 1.490526 2.211264 3.096386 3.348162 22 H 4.218075 2.120229 2.597158 4.194431 4.419924 23 H 4.174106 2.151749 2.495537 3.260639 3.339319 11 12 13 14 15 11 C 0.000000 12 H 1.092953 0.000000 13 C 2.329908 3.348519 0.000000 14 C 1.489267 2.250644 2.279496 0.000000 15 O 2.503539 2.931910 3.407287 1.220568 0.000000 16 O 3.538450 4.535188 1.220565 3.407216 4.439395 17 O 2.360244 3.343755 1.409395 1.408933 2.234760 18 C 3.096804 3.350713 3.896316 4.319019 5.305243 19 H 4.194828 4.422511 4.845210 5.350312 6.292332 20 H 3.261199 3.342380 4.042494 4.644177 5.698990 21 C 2.728800 2.667714 4.319711 3.897412 4.625424 22 H 3.796802 3.668919 5.351150 4.846147 5.438393 23 H 2.722872 2.234703 4.644545 4.045049 4.725644 16 17 18 19 20 16 O 0.000000 17 O 2.235210 0.000000 18 C 4.624486 4.677359 0.000000 19 H 5.437721 5.652876 1.126119 0.000000 20 H 4.722484 4.982131 1.122396 1.800957 0.000000 21 C 5.306223 4.678432 1.522867 2.169865 2.178336 22 H 6.293646 5.653975 2.169975 2.259151 2.900881 23 H 5.699083 4.983757 2.178651 2.900880 2.289107 21 22 23 21 C 0.000000 22 H 1.126137 0.000000 23 H 1.122445 1.801081 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 -0.846226 0.701245 1.434428 2 1 0 -0.349312 1.259191 2.242614 3 6 0 -0.844499 -0.696045 1.437130 4 1 0 -0.346270 -1.249586 2.247527 5 6 0 -1.301688 -1.357436 0.299566 6 1 0 -1.150219 -2.444455 0.196373 7 6 0 -1.305251 1.357102 0.294390 8 1 0 -1.156891 2.444130 0.186819 9 6 0 0.277525 -0.705307 -1.026060 10 1 0 -0.142390 -1.350670 -1.801734 11 6 0 0.277025 0.703539 -1.026948 12 1 0 -0.142147 1.347234 -1.804442 13 6 0 1.467743 -1.139379 -0.243164 14 6 0 1.465941 1.140116 -0.243496 15 8 0 1.947402 2.220543 0.057603 16 8 0 1.951409 -2.218850 0.057814 17 8 0 2.154680 0.001266 0.218835 18 6 0 -2.401031 -0.764443 -0.513882 19 1 0 -3.374882 -1.133022 -0.085037 20 1 0 -2.351797 -1.149288 -1.567088 21 6 0 -2.403097 0.758419 -0.516770 22 1 0 -3.377719 1.126124 -0.088880 23 1 0 -2.354959 1.139814 -1.571333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577509 0.8581498 0.6509423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6185235668 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=895364. SCF Done: E(RAM1) = -0.515040982053E-01 A.U. after 14 cycles Convg = 0.2251D-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 0.000023455 -0.000041097 0.000018476 2 1 -0.000001955 -0.000000452 -0.000000171 3 6 0.000013488 0.000045426 -0.000001907 4 1 -0.000001837 -0.000000570 -0.000000250 5 6 -0.000038740 0.000028964 0.000028658 6 1 0.000000346 0.000000462 0.000020652 7 6 -0.000049048 0.000008523 -0.000033000 8 1 0.000007372 0.000001133 -0.000032076 9 6 0.000021148 0.000448256 -0.000229660 10 1 0.000001070 0.000014724 -0.000038549 11 6 -0.000001482 -0.000328782 0.000068219 12 1 0.000046338 0.000000659 -0.000004144 13 6 0.000018099 0.000222320 -0.000082618 14 6 -0.000038679 -0.000148018 0.000039001 15 8 0.000000389 0.000031205 0.000004513 16 8 0.000005727 0.000078397 -0.000003859 17 8 -0.000020139 -0.000277486 0.000275685 18 6 0.000024056 -0.000081824 -0.000016643 19 1 -0.000002595 0.000000255 0.000014652 20 1 -0.000013806 -0.000006807 0.000015760 21 6 0.000017145 0.000059542 -0.000075275 22 1 -0.000019965 -0.000016247 0.000034313 23 1 0.000009613 -0.000038584 -0.000001780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448256 RMS 0.000096842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405691 RMS 0.000038305 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 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.06868 0.00034 0.00139 0.00291 0.00406 Eigenvalues --- 0.00664 0.00786 0.00848 0.00921 0.01012 Eigenvalues --- 0.01273 0.01406 0.01474 0.01560 0.01804 Eigenvalues --- 0.01835 0.02009 0.02060 0.02162 0.02286 Eigenvalues --- 0.02512 0.02606 0.02855 0.03131 0.03262 Eigenvalues --- 0.04243 0.04475 0.04849 0.04961 0.05350 Eigenvalues --- 0.05630 0.06708 0.07984 0.09354 0.09834 Eigenvalues --- 0.11303 0.11453 0.11611 0.11736 0.15192 Eigenvalues --- 0.19122 0.20292 0.21823 0.23440 0.25445 Eigenvalues --- 0.28388 0.28607 0.28667 0.29280 0.30528 Eigenvalues --- 0.33675 0.34945 0.35500 0.35833 0.39588 Eigenvalues --- 0.41336 0.41496 0.46229 0.52571 0.54877 Eigenvalues --- 0.60503 0.93983 0.953041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43493 0.41882 0.26986 0.20118 0.16009 R17 R22 D24 D35 D118 1 0.14533 0.14009 0.13874 -0.12427 0.12199 RFO step: Lambda0=1.113396484D-08 Lambda=-1.57989056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096363 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64050 -0.00006 0.00000 -0.00013 -0.00013 2.64037 R3 2.63245 -0.00001 0.00000 0.00010 0.00010 2.63255 R4 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R5 2.63243 0.00000 0.00000 0.00008 0.00008 2.63251 R6 2.08316 -0.00001 0.00000 0.00000 0.00000 2.08316 R7 4.08656 0.00001 0.00000 -0.00006 -0.00006 4.08650 R8 2.81683 -0.00004 0.00000 -0.00010 -0.00010 2.81673 R9 4.83911 0.00002 0.00000 -0.00008 -0.00008 4.83904 R10 2.08317 -0.00002 0.00000 0.00000 0.00000 2.08317 R11 4.08665 0.00000 0.00000 -0.00067 -0.00067 4.08598 R12 2.81669 0.00000 0.00000 0.00007 0.00007 2.81676 R13 4.83969 0.00001 0.00000 -0.00100 -0.00100 4.83869 R14 2.06533 0.00000 0.00000 0.00011 0.00011 2.06544 R15 2.66233 -0.00032 0.00000 -0.00095 -0.00095 2.66138 R16 2.81434 -0.00006 0.00000 -0.00006 -0.00006 2.81428 R17 5.15465 -0.00001 0.00000 0.00039 0.00039 5.15504 R18 5.14171 0.00001 0.00000 0.00092 0.00092 5.14263 R19 4.25348 -0.00005 0.00000 -0.00041 -0.00041 4.25307 R20 2.06538 -0.00002 0.00000 -0.00002 -0.00002 2.06537 R21 2.81431 -0.00012 0.00000 -0.00007 -0.00007 2.81423 R22 5.15668 -0.00003 0.00000 -0.00161 -0.00161 5.15507 R23 5.14548 -0.00001 0.00000 -0.00196 -0.00196 5.14352 R24 2.30653 -0.00007 0.00000 0.00001 0.00001 2.30654 R25 2.66337 -0.00041 0.00000 -0.00103 -0.00103 2.66234 R26 2.30654 0.00003 0.00000 0.00001 0.00001 2.30655 R27 2.66250 -0.00009 0.00000 -0.00008 -0.00008 2.66242 R28 2.12806 0.00001 0.00000 0.00000 0.00000 2.12806 R29 2.12102 0.00000 0.00000 -0.00009 -0.00009 2.12093 R30 2.87780 -0.00002 0.00000 0.00022 0.00022 2.87802 R31 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R32 2.12111 -0.00002 0.00000 0.00007 0.00007 2.12118 A1 2.10012 0.00000 0.00000 0.00003 0.00003 2.10016 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.06326 -0.00001 0.00000 -0.00003 -0.00003 2.06323 A4 2.10008 0.00000 0.00000 0.00005 0.00005 2.10012 A5 2.06327 -0.00001 0.00000 0.00002 0.00002 2.06328 A6 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10714 A7 2.09385 0.00000 0.00000 0.00003 0.00003 2.09388 A8 1.68881 -0.00001 0.00000 0.00005 0.00005 1.68886 A9 2.09303 0.00002 0.00000 -0.00013 -0.00013 2.09290 A10 2.02922 -0.00002 0.00000 0.00000 0.00000 2.02922 A11 2.09413 -0.00001 0.00000 -0.00012 -0.00012 2.09402 A12 1.68772 0.00000 0.00000 0.00112 0.00112 1.68884 A13 2.09321 0.00000 0.00000 -0.00047 -0.00047 2.09274 A14 2.02873 0.00001 0.00000 0.00041 0.00041 2.02913 A15 1.54721 -0.00001 0.00000 -0.00061 -0.00061 1.54660 A16 1.87726 0.00002 0.00000 0.00017 0.00017 1.87743 A17 1.74516 -0.00001 0.00000 0.00065 0.00065 1.74581 A18 0.88536 0.00000 0.00000 -0.00005 -0.00005 0.88531 A19 1.29070 0.00000 0.00000 -0.00111 -0.00111 1.28959 A20 2.31755 0.00001 0.00000 0.00020 0.00020 2.31774 A21 1.56749 -0.00001 0.00000 0.00100 0.00100 1.56848 A22 0.86076 -0.00001 0.00000 -0.00006 -0.00006 0.86071 A23 0.98281 -0.00001 0.00000 0.00004 0.00004 0.98285 A24 2.20174 -0.00001 0.00000 0.00005 0.00005 2.20179 A25 2.10371 0.00000 0.00000 -0.00038 -0.00038 2.10333 A26 1.31106 -0.00001 0.00000 0.00028 0.00028 1.31134 A27 0.91630 -0.00001 0.00000 0.00063 0.00063 0.91693 A28 1.86720 0.00001 0.00000 0.00025 0.00025 1.86744 A29 1.59225 0.00003 0.00000 -0.00058 -0.00058 1.59166 A30 1.73423 0.00002 0.00000 -0.00126 -0.00126 1.73297 A31 2.31823 -0.00002 0.00000 0.00049 0.00049 2.31872 A32 2.54859 -0.00002 0.00000 0.00110 0.00110 2.54969 A33 1.87768 0.00004 0.00000 0.00011 0.00011 1.87779 A34 1.54684 -0.00002 0.00000 -0.00028 -0.00028 1.54656 A35 1.74577 -0.00001 0.00000 -0.00040 -0.00040 1.74537 A36 0.88472 0.00000 0.00000 0.00047 0.00047 0.88518 A37 2.31793 0.00003 0.00000 0.00021 0.00021 2.31813 A38 1.28923 -0.00001 0.00000 0.00025 0.00026 1.28948 A39 1.56922 0.00000 0.00000 -0.00112 -0.00111 1.56810 A40 0.86034 0.00000 0.00000 0.00038 0.00038 0.86071 A41 0.98202 0.00001 0.00000 0.00062 0.00062 0.98264 A42 2.20128 0.00001 0.00000 0.00053 0.00053 2.20181 A43 1.86767 -0.00002 0.00000 -0.00016 -0.00016 1.86751 A44 1.59114 0.00003 0.00000 0.00082 0.00082 1.59196 A45 1.73219 0.00002 0.00000 0.00118 0.00118 1.73337 A46 2.10337 0.00001 0.00000 -0.00009 -0.00009 2.10328 A47 1.31240 -0.00001 0.00000 -0.00101 -0.00101 1.31139 A48 0.91812 -0.00001 0.00000 -0.00122 -0.00122 0.91690 A49 2.31833 0.00000 0.00000 -0.00006 -0.00006 2.31827 A50 2.54969 0.00001 0.00000 -0.00058 -0.00058 2.54911 A51 2.35194 0.00003 0.00000 0.00010 0.00010 2.35204 A52 1.90282 0.00003 0.00000 -0.00009 -0.00009 1.90273 A53 2.02839 -0.00006 0.00000 -0.00001 -0.00001 2.02838 A54 2.35205 -0.00002 0.00000 -0.00002 -0.00002 2.35203 A55 1.90278 -0.00001 0.00000 -0.00009 -0.00009 1.90269 A56 2.02832 0.00003 0.00000 0.00011 0.00011 2.02843 A57 1.88426 -0.00001 0.00000 0.00009 0.00009 1.88435 A58 1.87525 0.00001 0.00000 0.00011 0.00011 1.87535 A59 1.92125 0.00002 0.00000 0.00036 0.00036 1.92161 A60 1.98216 -0.00002 0.00000 -0.00023 -0.00023 1.98193 A61 2.75926 0.00001 0.00000 0.00001 0.00001 2.75927 A62 1.55009 -0.00003 0.00000 -0.00016 -0.00016 1.54993 A63 1.85777 -0.00001 0.00000 -0.00002 -0.00002 1.85775 A64 1.90376 0.00002 0.00000 0.00007 0.00007 1.90383 A65 1.91894 -0.00002 0.00000 -0.00027 -0.00027 1.91867 A66 1.98191 0.00000 0.00000 0.00012 0.00012 1.98202 A67 1.87499 0.00002 0.00000 0.00052 0.00052 1.87551 A68 1.92115 0.00002 0.00000 0.00028 0.00028 1.92143 A69 1.54971 -0.00002 0.00000 -0.00007 -0.00007 1.54964 A70 2.75879 0.00003 0.00000 0.00061 0.00061 2.75940 A71 1.90389 0.00000 0.00000 -0.00006 -0.00007 1.90383 A72 1.91932 -0.00003 0.00000 -0.00062 -0.00062 1.91871 A73 1.85788 0.00000 0.00000 -0.00023 -0.00023 1.85764 D1 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D2 -2.97268 0.00002 0.00000 0.00006 0.00006 -2.97261 D3 2.97294 -0.00002 0.00000 -0.00011 -0.00011 2.97284 D4 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 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0.00000 0.00044 0.00044 -2.76330 D61 0.50708 0.00001 0.00000 0.00161 0.00161 0.50869 D62 0.51418 0.00001 0.00000 0.00284 0.00284 0.51702 D63 -1.26526 0.00000 0.00000 0.00164 0.00164 -1.26362 D64 2.36992 0.00000 0.00000 0.00113 0.00113 2.37105 D65 -0.00080 0.00000 0.00000 0.00088 0.00088 0.00008 D66 -0.39279 0.00000 0.00000 0.00080 0.00080 -0.39199 D67 0.89902 0.00001 0.00000 0.00174 0.00174 0.90077 D68 0.90612 0.00002 0.00000 0.00297 0.00297 0.90910 D69 -0.87332 0.00000 0.00000 0.00178 0.00178 -0.87154 D70 2.76187 0.00001 0.00000 0.00127 0.00127 2.76313 D71 0.39114 0.00000 0.00000 0.00101 0.00101 0.39216 D72 -0.00084 0.00000 0.00000 0.00093 0.00093 0.00009 D73 1.20427 -0.00001 0.00000 -0.00134 -0.00134 1.20293 D74 -1.94751 -0.00002 0.00000 -0.00128 -0.00128 -1.94879 D75 0.79930 0.00000 0.00000 -0.00154 -0.00154 0.79776 D76 -2.35248 -0.00001 0.00000 -0.00147 -0.00147 -2.35395 D77 -0.44270 0.00001 0.00000 -0.00093 -0.00093 -0.44363 D78 2.68871 0.00000 0.00000 -0.00087 -0.00087 2.68784 D79 -3.12470 0.00001 0.00000 -0.00082 -0.00082 -3.12552 D80 0.00671 0.00000 0.00000 -0.00075 -0.00075 0.00596 D81 1.26869 -0.00002 0.00000 -0.00052 -0.00052 1.26817 D82 -1.88309 -0.00004 0.00000 -0.00045 -0.00045 -1.88355 D83 0.72808 -0.00001 0.00000 -0.00031 -0.00031 0.72777 D84 -2.42369 -0.00002 0.00000 -0.00024 -0.00024 -2.42394 D85 0.10224 0.00000 0.00000 0.00031 0.00031 0.10255 D86 2.64281 0.00000 0.00000 -0.00006 -0.00006 2.64275 D87 1.52371 0.00001 0.00000 -0.00138 -0.00138 1.52232 D88 -2.21890 0.00001 0.00000 -0.00176 -0.00176 -2.22066 D89 -2.53914 -0.00001 0.00000 -0.00120 -0.00119 -2.54034 D90 0.00143 0.00000 0.00000 -0.00157 -0.00157 -0.00014 D91 -0.53688 0.00002 0.00000 -0.00122 -0.00122 -0.53809 D92 2.00370 0.00003 0.00000 -0.00159 -0.00159 2.00211 D93 -1.20175 0.00002 0.00000 -0.00077 -0.00077 -1.20252 D94 1.95011 0.00001 0.00000 -0.00064 -0.00064 1.94947 D95 -0.79633 0.00001 0.00000 -0.00099 -0.00099 -0.79732 D96 2.35553 0.00001 0.00000 -0.00086 -0.00086 2.35467 D97 3.12636 -0.00001 0.00000 -0.00068 -0.00068 3.12568 D98 -0.00497 -0.00002 0.00000 -0.00055 -0.00055 -0.00552 D99 0.44508 -0.00001 0.00000 -0.00137 -0.00136 0.44372 D100 -2.68625 -0.00001 0.00000 -0.00123 -0.00123 -2.68748 D101 -1.26811 0.00001 0.00000 0.00033 0.00033 -1.26777 D102 1.88375 0.00000 0.00000 0.00047 0.00047 1.88422 D103 -0.72852 0.00000 0.00000 0.00096 0.00096 -0.72757 D104 2.42333 -0.00001 0.00000 0.00109 0.00109 2.42442 D105 -2.64332 -0.00001 0.00000 0.00003 0.00003 -2.64329 D106 -0.10552 0.00000 0.00000 0.00162 0.00162 -0.10390 D107 0.00143 0.00000 0.00000 -0.00157 -0.00157 -0.00014 D108 2.53923 0.00000 0.00000 0.00002 0.00002 2.53925 D109 2.22140 0.00000 0.00000 -0.00110 -0.00110 2.22030 D110 -1.52399 0.00000 0.00000 0.00049 0.00049 -1.52349 D111 -2.00043 0.00000 0.00000 -0.00215 -0.00215 -2.00258 D112 0.53737 0.00000 0.00000 -0.00056 -0.00056 0.53681 D113 -0.00982 -0.00001 0.00000 0.00041 0.00041 -0.00941 D114 3.12371 -0.00002 0.00000 0.00046 0.00046 3.12417 D115 0.00917 0.00002 0.00000 0.00008 0.00008 0.00925 D116 -3.12430 0.00001 0.00000 0.00018 0.00018 -3.12412 D117 0.00007 0.00000 0.00000 0.00045 0.00045 0.00052 D118 0.82487 0.00000 0.00000 0.00065 0.00064 0.82551 D119 -2.09039 -0.00002 0.00000 -0.00024 -0.00024 -2.09063 D120 2.16138 0.00000 0.00000 0.00043 0.00043 2.16180 D121 -0.82554 0.00001 0.00000 0.00062 0.00062 -0.82492 D122 -0.00074 0.00000 0.00000 0.00081 0.00081 0.00007 D123 -2.91600 -0.00001 0.00000 -0.00008 -0.00008 -2.91607 D124 1.33577 0.00000 0.00000 0.00059 0.00059 1.33636 D125 2.09092 0.00001 0.00000 0.00049 0.00049 2.09141 D126 2.91572 0.00001 0.00000 0.00068 0.00068 2.91641 D127 0.00047 -0.00001 0.00000 -0.00020 -0.00020 0.00026 D128 -2.03095 0.00001 0.00000 0.00047 0.00047 -2.03049 D129 -2.16126 0.00001 0.00000 0.00035 0.00035 -2.16091 D130 -1.33646 0.00000 0.00000 0.00054 0.00054 -1.33592 D131 2.03147 -0.00001 0.00000 -0.00034 -0.00034 2.03113 D132 0.00005 0.00001 0.00000 0.00032 0.00032 0.00037 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005565 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-7.844003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034602 0.744326 -0.366841 2 1 0 1.475278 1.299407 -1.208907 3 6 0 1.091460 -0.651373 -0.334893 4 1 0 1.577462 -1.206641 -1.151514 5 6 0 0.348122 -1.318818 0.635983 6 1 0 0.227096 -2.413144 0.581172 7 6 0 0.237745 1.392735 0.574048 8 1 0 0.028333 2.469999 0.469853 9 6 0 -1.603691 -0.761458 -0.109750 10 1 0 -2.049473 -1.407743 0.650651 11 6 0 -1.660736 0.645366 -0.141735 12 1 0 -2.158877 1.287277 0.589247 13 6 0 -1.484335 -1.224487 -1.520149 14 6 0 -1.576283 1.052167 -1.571834 15 8 0 -1.593014 2.119165 -2.164314 16 8 0 -1.413863 -2.315085 -2.063674 17 8 0 -1.463416 -0.102227 -2.371589 18 6 0 0.151529 -0.699810 1.977595 19 1 0 1.014988 -1.018620 2.626397 20 1 0 -0.775840 -1.109351 2.459189 21 6 0 0.090000 0.821533 1.942872 22 1 0 0.923880 1.238213 2.574661 23 1 0 -0.868211 1.176485 2.407419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100630 0.000000 3 C 1.397222 2.171810 0.000000 4 H 2.171793 2.508788 1.100631 0.000000 5 C 2.394468 3.395468 1.393066 2.172327 0.000000 6 H 3.394173 4.306434 2.165672 2.506259 1.102361 7 C 1.393086 2.172356 2.394448 3.395462 2.714506 8 H 2.165775 2.506426 3.394233 4.306544 3.805917 9 C 3.048619 3.864631 2.706778 3.376862 2.162485 10 H 3.895922 4.817726 3.377698 4.054983 2.399288 11 C 2.706532 3.376568 3.048512 3.864649 2.915198 12 H 3.377456 4.054700 3.895778 4.817686 3.616484 13 C 3.398734 3.902080 2.892751 3.083960 2.831201 14 C 2.891971 3.082997 3.398371 3.901921 3.768204 15 O 3.467774 3.316508 4.269550 4.705175 4.840393 16 O 4.270155 4.705563 3.468899 3.317937 3.374209 17 O 3.312968 3.457214 3.313167 3.457636 3.715811 18 C 2.891666 3.987854 2.496682 3.475843 1.490551 19 H 3.473880 4.504961 2.984956 3.824178 2.120514 20 H 3.834093 4.931995 3.391673 4.310994 2.152034 21 C 2.496599 3.475783 2.891468 3.987637 2.521049 22 H 2.984730 3.824025 3.473344 4.504315 3.260119 23 H 3.391751 4.311016 3.834273 4.932201 3.293021 6 7 8 9 10 6 H 0.000000 7 C 3.805901 0.000000 8 H 4.888454 1.102364 0.000000 9 C 2.560707 2.915307 3.666301 0.000000 10 H 2.489663 3.616616 4.403050 1.092984 0.000000 11 C 3.666196 2.162207 2.560524 1.408344 2.234781 12 H 4.402959 2.398989 2.489372 2.234758 2.697938 13 C 2.959299 3.768431 4.460662 1.489251 2.250630 14 C 4.460492 2.830459 2.958637 2.329738 3.348806 15 O 5.602885 3.373130 3.112987 3.538268 4.535577 16 O 3.114093 4.840797 5.603188 2.503519 2.931693 17 O 4.113024 3.715594 4.112840 2.360123 3.343914 18 C 2.211610 2.521136 3.512286 2.727931 2.665776 19 H 2.597771 3.260503 4.218369 3.796065 3.666866 20 H 2.496539 3.292650 4.173236 2.721362 2.232037 21 C 3.512286 1.490563 2.211567 3.096402 3.349156 22 H 4.218046 2.120639 2.597983 4.194444 4.420828 23 H 4.173764 2.152011 2.496223 3.260781 3.340636 11 12 13 14 15 11 C 0.000000 12 H 1.092945 0.000000 13 C 2.329698 3.348659 0.000000 14 C 1.489229 2.250548 2.279096 0.000000 15 O 2.503497 2.931610 3.406871 1.220573 0.000000 16 O 3.538229 4.535421 1.220569 3.406856 4.439008 17 O 2.360101 3.343790 1.408849 1.408890 2.234802 18 C 3.096024 3.348731 3.896865 4.318936 5.305230 19 H 4.194152 4.420470 4.845910 5.350513 6.292717 20 H 3.259889 3.339655 4.043557 4.643492 5.698058 21 C 2.727948 2.665833 4.319403 3.896518 4.624431 22 H 3.796119 3.667106 5.350875 4.845498 5.437712 23 H 2.721832 2.232453 4.644359 4.043672 4.723847 16 17 18 19 20 16 O 0.000000 17 O 2.234728 0.000000 18 C 4.625086 4.677665 0.000000 19 H 5.438465 5.653506 1.126119 0.000000 20 H 4.724104 4.982316 1.122350 1.800904 0.000000 21 C 5.305882 4.677713 1.522983 2.170017 2.178204 22 H 6.293260 5.653436 2.170011 2.259263 2.900593 23 H 5.699076 4.982799 2.178325 2.900495 2.288287 21 22 23 21 C 0.000000 22 H 1.126115 0.000000 23 H 1.122481 1.800936 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 -0.846320 0.698751 1.435933 2 1 0 -0.349460 1.254741 2.245495 3 6 0 -0.846286 -0.698471 1.436244 4 1 0 -0.349470 -1.254047 2.246120 5 6 0 -1.303207 -1.357404 0.297093 6 1 0 -1.152707 -2.444378 0.192038 7 6 0 -1.303430 1.357102 0.296498 8 1 0 -1.153305 2.444076 0.190869 9 6 0 0.277595 -0.704431 -1.026173 10 1 0 -0.141939 -1.349441 -1.802425 11 6 0 0.277242 0.703913 -1.026361 12 1 0 -0.142441 1.348497 -1.802830 13 6 0 1.467399 -1.139360 -0.243185 14 6 0 1.466582 1.139736 -0.243207 15 8 0 1.948746 2.219878 0.057806 16 8 0 1.950331 -2.219130 0.057916 17 8 0 2.154746 0.000414 0.218688 18 6 0 -2.401553 -0.761955 -0.515815 19 1 0 -3.376023 -1.130317 -0.088191 20 1 0 -2.352344 -1.144556 -1.569790 21 6 0 -2.401895 0.761028 -0.515813 22 1 0 -3.376415 1.128946 -0.087932 23 1 0 -2.353248 1.143730 -1.569917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578291 0.8580911 0.6509704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6244553010 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=895364. SCF Done: E(RAM1) = -0.515046888851E-01 A.U. after 11 cycles Convg = 0.9946D-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 -0.000014894 0.000022043 0.000000911 2 1 -0.000001958 -0.000001049 -0.000002302 3 6 -0.000012873 -0.000017541 -0.000008138 4 1 -0.000003295 0.000000429 -0.000002823 5 6 -0.000004425 0.000005022 0.000009844 6 1 0.000003788 0.000000008 0.000012813 7 6 0.000033082 -0.000024155 0.000037780 8 1 0.000006992 -0.000003136 -0.000000444 9 6 0.000003930 -0.000162585 0.000035942 10 1 0.000008764 0.000020144 -0.000030973 11 6 0.000010986 0.000165059 0.000034415 12 1 -0.000007803 -0.000007085 -0.000003662 13 6 0.000016466 -0.000093549 0.000056383 14 6 -0.000042960 0.000076158 0.000008257 15 8 0.000009859 -0.000000839 0.000002480 16 8 0.000000474 -0.000018124 0.000003433 17 8 0.000005211 0.000030023 -0.000104029 18 6 0.000042011 0.000028856 -0.000033807 19 1 -0.000001653 0.000005497 0.000004755 20 1 -0.000033982 -0.000043699 0.000001305 21 6 -0.000043897 0.000015455 0.000013445 22 1 0.000002272 -0.000002527 -0.000008845 23 1 0.000023903 0.000005596 -0.000026740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165059 RMS 0.000039074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131633 RMS 0.000014809 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.06884 -0.00107 0.00074 0.00264 0.00397 Eigenvalues --- 0.00636 0.00811 0.00846 0.00923 0.01009 Eigenvalues --- 0.01275 0.01398 0.01472 0.01560 0.01804 Eigenvalues --- 0.01832 0.02009 0.02059 0.02165 0.02279 Eigenvalues --- 0.02515 0.02600 0.02861 0.03136 0.03283 Eigenvalues --- 0.04304 0.04482 0.04881 0.04962 0.05354 Eigenvalues --- 0.05660 0.06703 0.07991 0.09359 0.09853 Eigenvalues --- 0.11308 0.11453 0.11614 0.11754 0.15258 Eigenvalues --- 0.19136 0.20302 0.21894 0.23475 0.25458 Eigenvalues --- 0.28441 0.28613 0.28694 0.29350 0.30591 Eigenvalues --- 0.33849 0.34963 0.35508 0.35833 0.39632 Eigenvalues --- 0.41336 0.41502 0.46680 0.52724 0.54878 Eigenvalues --- 0.60537 0.94020 0.953611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43359 0.41993 0.26851 0.20363 0.15891 R17 R22 D24 D35 D118 1 0.14505 0.14035 0.13835 -0.12367 0.12175 RFO step: Lambda0=1.721354129D-09 Lambda=-1.07466949D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01797686 RMS(Int)= 0.00031852 Iteration 2 RMS(Cart)= 0.00024814 RMS(Int)= 0.00014119 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00003 0.00003 2.07992 R2 2.64037 0.00002 0.00000 -0.00010 -0.00008 2.64029 R3 2.63255 -0.00001 0.00000 -0.00028 -0.00023 2.63232 R4 2.07989 0.00000 0.00000 -0.00005 -0.00005 2.07984 R5 2.63251 0.00000 0.00000 0.00020 0.00018 2.63269 R6 2.08316 0.00000 0.00000 0.00036 0.00045 2.08361 R7 4.08650 -0.00001 0.00000 -0.01052 -0.01066 4.07585 R8 2.81673 0.00000 0.00000 0.00007 0.00031 2.81705 R9 4.83904 -0.00001 0.00000 -0.00237 -0.00228 4.83676 R10 2.08317 0.00001 0.00000 0.00003 0.00014 2.08331 R11 4.08598 0.00000 0.00000 0.00497 0.00481 4.09079 R12 2.81676 -0.00002 0.00000 -0.00150 -0.00117 2.81559 R13 4.83869 -0.00001 0.00000 0.00448 0.00460 4.84329 R14 2.06544 -0.00003 0.00000 -0.00074 -0.00064 2.06480 R15 2.66138 0.00013 0.00000 0.00965 0.00930 2.67068 R16 2.81428 0.00002 0.00000 -0.00009 -0.00003 2.81425 R17 5.15504 0.00000 0.00000 0.00327 0.00309 5.15813 R18 5.14263 -0.00001 0.00000 -0.00668 -0.00673 5.13589 R19 4.25307 -0.00001 0.00000 -0.00156 -0.00169 4.25139 R20 2.06537 0.00000 0.00000 -0.00082 -0.00082 2.06455 R21 2.81423 0.00003 0.00000 -0.00074 -0.00076 2.81348 R22 5.15507 0.00000 0.00000 -0.01685 -0.01720 5.13787 R23 5.14352 -0.00001 0.00000 -0.02590 -0.02597 5.11755 R24 2.30654 0.00001 0.00000 -0.00019 -0.00019 2.30635 R25 2.66234 0.00012 0.00000 0.00402 0.00410 2.66644 R26 2.30655 0.00000 0.00000 -0.00028 -0.00028 2.30627 R27 2.66242 0.00008 0.00000 0.00204 0.00214 2.66456 R28 2.12806 0.00000 0.00000 -0.00014 -0.00014 2.12792 R29 2.12093 0.00004 0.00000 -0.00058 -0.00041 2.12052 R30 2.87802 0.00002 0.00000 0.00052 0.00072 2.87874 R31 2.12805 0.00000 0.00000 -0.00010 -0.00010 2.12795 R32 2.12118 -0.00002 0.00000 -0.00053 -0.00008 2.12110 A1 2.10016 0.00000 0.00000 -0.00031 -0.00034 2.09982 A2 2.10716 0.00000 0.00000 -0.00013 -0.00013 2.10704 A3 2.06323 0.00000 0.00000 0.00055 0.00056 2.06379 A4 2.10012 0.00000 0.00000 0.00078 0.00080 2.10092 A5 2.06328 0.00000 0.00000 -0.00082 -0.00089 2.06240 A6 2.10714 0.00000 0.00000 0.00029 0.00032 2.10746 A7 2.09388 0.00000 0.00000 0.00062 0.00056 2.09445 A8 1.68886 0.00000 0.00000 -0.00903 -0.00912 1.67974 A9 2.09290 -0.00001 0.00000 0.00368 0.00378 2.09668 A10 2.02922 0.00000 0.00000 -0.00431 -0.00431 2.02491 A11 2.09402 0.00000 0.00000 -0.00239 -0.00252 2.09150 A12 1.68884 0.00000 0.00000 0.00364 0.00361 1.69245 A13 2.09274 0.00001 0.00000 0.00358 0.00366 2.09640 A14 2.02913 0.00000 0.00000 0.00086 0.00093 2.03007 A15 1.54660 0.00001 0.00000 -0.00409 -0.00411 1.54249 A16 1.87743 -0.00001 0.00000 -0.00094 -0.00121 1.87623 A17 1.74581 0.00000 0.00000 0.01653 0.01678 1.76259 A18 0.88531 0.00000 0.00000 -0.00123 -0.00115 0.88416 A19 1.28959 0.00000 0.00000 -0.01522 -0.01511 1.27449 A20 2.31774 -0.00001 0.00000 -0.00060 -0.00124 2.31651 A21 1.56848 0.00000 0.00000 0.02751 0.02767 1.59615 A22 0.86071 0.00000 0.00000 -0.00128 -0.00121 0.85950 A23 0.98285 0.00000 0.00000 -0.00265 -0.00259 0.98026 A24 2.20179 0.00000 0.00000 -0.00267 -0.00260 2.19919 A25 2.10333 0.00000 0.00000 -0.00074 -0.00096 2.10237 A26 1.31134 0.00001 0.00000 0.01164 0.01164 1.32298 A27 0.91693 0.00000 0.00000 0.01506 0.01512 0.93205 A28 1.86744 0.00001 0.00000 -0.00146 -0.00136 1.86608 A29 1.59166 -0.00001 0.00000 -0.01625 -0.01633 1.57533 A30 1.73297 0.00000 0.00000 -0.02461 -0.02463 1.70834 A31 2.31872 0.00000 0.00000 0.01394 0.01395 2.33267 A32 2.54969 0.00000 0.00000 0.02618 0.02613 2.57582 A33 1.87779 -0.00001 0.00000 -0.00131 -0.00155 1.87624 A34 1.54656 0.00001 0.00000 0.00565 0.00562 1.55219 A35 1.74537 0.00001 0.00000 -0.01090 -0.01064 1.73473 A36 0.88518 -0.00001 0.00000 0.00210 0.00225 0.88744 A37 2.31813 -0.00001 0.00000 -0.00202 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-1.77225 0.00000 0.00000 0.03400 0.03419 -1.73807 D40 1.86242 0.00000 0.00000 0.02664 0.02688 1.88931 D41 -0.50855 0.00000 0.00000 0.02716 0.02728 -0.48127 D42 -0.90062 0.00001 0.00000 0.02948 0.02967 -0.87095 D43 -0.00832 0.00000 0.00000 0.06073 0.06064 0.05232 D44 0.00001 0.00000 0.00000 0.08126 0.08118 0.08118 D45 -1.78063 0.00000 0.00000 0.05530 0.05540 -1.72523 D46 1.85404 0.00001 0.00000 0.04794 0.04810 1.90214 D47 -0.51693 0.00000 0.00000 0.04846 0.04850 -0.46844 D48 -0.90900 0.00001 0.00000 0.05078 0.05089 -0.85811 D49 1.77211 0.00000 0.00000 0.03199 0.03180 1.80391 D50 1.78044 0.00000 0.00000 0.05252 0.05233 1.83277 D51 -0.00020 0.00000 0.00000 0.02656 0.02656 0.02636 D52 -2.64871 0.00000 0.00000 0.01920 0.01925 -2.62945 D53 1.26350 0.00000 0.00000 0.01972 0.01965 1.28315 D54 0.87144 0.00000 0.00000 0.02204 0.02204 0.89348 D55 -1.86263 0.00000 0.00000 0.02179 0.02157 -1.84106 D56 -1.85430 0.00000 0.00000 0.04232 0.04210 -1.81219 D57 2.64825 0.00000 0.00000 0.01636 0.01633 2.66458 D58 -0.00026 0.00001 0.00000 0.00900 0.00903 0.00877 D59 -2.37124 0.00000 0.00000 0.00952 0.00942 -2.36182 D60 -2.76330 0.00001 0.00000 0.01184 0.01182 -2.75149 D61 0.50869 0.00000 0.00000 0.02915 0.02903 0.53772 D62 0.51702 0.00000 0.00000 0.04969 0.04957 0.56659 D63 -1.26362 0.00000 0.00000 0.02372 0.02379 -1.23983 D64 2.37105 0.00000 0.00000 0.01636 0.01649 2.38755 D65 0.00008 0.00000 0.00000 0.01689 0.01689 0.01696 D66 -0.39199 0.00000 0.00000 0.01921 0.01928 -0.37271 D67 0.90077 0.00000 0.00000 0.03142 0.03130 0.93207 D68 0.90910 0.00000 0.00000 0.05196 0.05183 0.96093 D69 -0.87154 0.00000 0.00000 0.02599 0.02606 -0.84548 D70 2.76313 0.00000 0.00000 0.01863 0.01876 2.78189 D71 0.39216 0.00000 0.00000 0.01916 0.01915 0.41131 D72 0.00009 0.00001 0.00000 0.02148 0.02155 0.02164 D73 1.20293 0.00001 0.00000 -0.01564 -0.01565 1.18727 D74 -1.94879 0.00000 0.00000 -0.01498 -0.01498 -1.96377 D75 0.79776 0.00000 0.00000 -0.02126 -0.02119 0.77657 D76 -2.35395 0.00000 0.00000 -0.02061 -0.02051 -2.37447 D77 -0.44363 0.00000 0.00000 -0.02063 -0.02072 -0.46434 D78 2.68784 0.00000 0.00000 -0.01998 -0.02004 2.66780 D79 -3.12552 0.00000 0.00000 -0.01049 -0.01062 -3.13614 D80 0.00596 -0.00001 0.00000 -0.00983 -0.00995 -0.00399 D81 1.26817 0.00001 0.00000 0.00673 0.00680 1.27497 D82 -1.88355 0.00000 0.00000 0.00739 0.00748 -1.87607 D83 0.72777 -0.00001 0.00000 0.00566 0.00592 0.73369 D84 -2.42394 -0.00001 0.00000 0.00631 0.00659 -2.41735 D85 0.10255 0.00000 0.00000 -0.01646 -0.01646 0.08609 D86 2.64275 0.00000 0.00000 -0.00091 -0.00094 2.64181 D87 1.52232 0.00000 0.00000 -0.04612 -0.04598 1.47635 D88 -2.22066 0.00000 0.00000 -0.03056 -0.03045 -2.25111 D89 -2.54034 0.00000 0.00000 -0.04581 -0.04565 -2.58599 D90 -0.00014 0.00000 0.00000 -0.03025 -0.03013 -0.03026 D91 -0.53809 0.00000 0.00000 -0.05838 -0.05844 -0.59653 D92 2.00211 0.00000 0.00000 -0.04283 -0.04292 1.95919 D93 -1.20252 0.00000 0.00000 -0.00568 -0.00562 -1.20814 D94 1.94947 -0.00001 0.00000 -0.01116 -0.01117 1.93830 D95 -0.79732 0.00000 0.00000 -0.01145 -0.01153 -0.80885 D96 2.35467 -0.00001 0.00000 -0.01693 -0.01708 2.33759 D97 3.12568 0.00001 0.00000 0.00009 0.00024 3.12592 D98 -0.00552 0.00000 0.00000 -0.00539 -0.00531 -0.01082 D99 0.44372 0.00001 0.00000 -0.00453 -0.00443 0.43929 D100 -2.68748 0.00000 0.00000 -0.01001 -0.00998 -2.69746 D101 -1.26777 0.00000 0.00000 0.01789 0.01805 -1.24972 D102 1.88422 -0.00001 0.00000 0.01241 0.01250 1.89672 D103 -0.72757 0.00000 0.00000 0.02806 0.02750 -0.70006 D104 2.42442 -0.00001 0.00000 0.02258 0.02195 2.44637 D105 -2.64329 0.00001 0.00000 0.00152 0.00164 -2.64165 D106 -0.10390 0.00000 0.00000 0.01226 0.01238 -0.09152 D107 -0.00014 0.00000 0.00000 -0.03025 -0.03027 -0.03041 D108 2.53925 0.00000 0.00000 -0.01952 -0.01953 2.51972 D109 2.22030 0.00000 0.00000 -0.03451 -0.03457 2.18574 D110 -1.52349 0.00000 0.00000 -0.02378 -0.02383 -1.54732 D111 -2.00258 0.00000 0.00000 -0.04243 -0.04246 -2.04504 D112 0.53681 0.00000 0.00000 -0.03170 -0.03172 0.50509 D113 -0.00941 0.00001 0.00000 0.00642 0.00660 -0.00281 D114 3.12417 0.00000 0.00000 0.00693 0.00714 3.13131 D115 0.00925 0.00000 0.00000 -0.00080 -0.00095 0.00830 D116 -3.12412 -0.00001 0.00000 -0.00515 -0.00535 -3.12947 D117 0.00052 -0.00001 0.00000 0.00917 0.00917 0.00969 D118 0.82551 0.00000 0.00000 0.01418 0.01417 0.83968 D119 -2.09063 0.00000 0.00000 0.00601 0.00600 -2.08463 D120 2.16180 0.00000 0.00000 0.00595 0.00588 2.16768 D121 -0.82492 -0.00001 0.00000 0.01061 0.01066 -0.81426 D122 0.00007 0.00000 0.00000 0.01562 0.01566 0.01574 D123 -2.91607 0.00000 0.00000 0.00745 0.00750 -2.90858 D124 1.33636 0.00000 0.00000 0.00739 0.00737 1.34374 D125 2.09141 0.00000 0.00000 0.01457 0.01465 2.10607 D126 2.91641 0.00000 0.00000 0.01958 0.01965 2.93606 D127 0.00026 0.00000 0.00000 0.01141 0.01148 0.01175 D128 -2.03049 0.00000 0.00000 0.01135 0.01136 -2.01912 D129 -2.16091 0.00000 0.00000 0.01316 0.01321 -2.14770 D130 -1.33592 0.00000 0.00000 0.01817 0.01821 -1.31771 D131 2.03113 0.00001 0.00000 0.01000 0.01004 2.04116 D132 0.00037 0.00000 0.00000 0.00994 0.00992 0.01029 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.071469 0.001800 NO RMS Displacement 0.017995 0.001200 NO Predicted change in Energy=-5.241595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035699 0.727031 -0.376096 2 1 0 1.474675 1.272128 -1.225559 3 6 0 1.089043 -0.668382 -0.330307 4 1 0 1.572184 -1.233750 -1.141641 5 6 0 0.346507 -1.323061 0.649966 6 1 0 0.228623 -2.418701 0.612518 7 6 0 0.245016 1.387640 0.561325 8 1 0 0.038139 2.464039 0.443258 9 6 0 -1.592477 -0.776263 -0.120317 10 1 0 -2.040669 -1.437934 0.624795 11 6 0 -1.664022 0.635167 -0.128252 12 1 0 -2.157331 1.257965 0.621650 13 6 0 -1.467525 -1.211855 -1.538932 14 6 0 -1.595573 1.066774 -1.551502 15 8 0 -1.627551 2.142756 -2.126548 16 8 0 -1.376400 -2.291099 -2.101494 17 8 0 -1.470746 -0.073069 -2.372077 18 6 0 0.144121 -0.688795 1.983750 19 1 0 0.996972 -1.006174 2.646997 20 1 0 -0.789310 -1.094188 2.456557 21 6 0 0.094384 0.833008 1.935964 22 1 0 0.929565 1.250726 2.565247 23 1 0 -0.860569 1.203950 2.394585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100644 0.000000 3 C 1.397182 2.171581 0.000000 4 H 2.172219 2.509178 1.100604 0.000000 5 C 2.393880 3.394902 1.393161 2.172582 0.000000 6 H 3.394754 4.307364 2.166301 2.507257 1.102600 7 C 1.392962 2.172178 2.394706 3.396050 2.714048 8 H 2.164178 2.503845 3.393355 4.305675 3.805252 9 C 3.038524 3.850310 2.691893 3.356706 2.156846 10 H 3.892672 4.808938 3.361477 4.026747 2.390071 11 C 2.712630 3.385443 3.052775 3.872058 2.912474 12 H 3.387157 4.074782 3.893068 4.819452 3.596067 13 C 3.373070 3.863277 2.879614 3.065640 2.845058 14 C 2.901827 3.094323 3.421878 3.936379 3.785425 15 O 3.487300 3.345681 4.302193 4.754907 4.859817 16 O 4.231351 4.646770 3.442197 3.276194 3.387630 17 O 3.302479 3.435049 3.328024 3.481462 3.741341 18 C 2.892810 3.989393 2.499631 3.479139 1.490716 19 H 3.484909 4.518357 2.997819 3.838807 2.124066 20 H 3.830329 4.927784 3.387644 4.306176 2.146214 21 C 2.498585 3.477537 2.894737 3.990869 2.523091 22 H 2.989485 3.829858 3.477447 4.508503 3.260773 23 H 3.391159 4.308533 3.838183 4.936148 3.299471 6 7 8 9 10 6 H 0.000000 7 C 3.806721 0.000000 8 H 4.889385 1.102439 0.000000 9 C 2.559503 2.919502 3.670979 0.000000 10 H 2.472193 3.634866 4.424906 1.092646 0.000000 11 C 3.668372 2.164754 2.562957 1.413264 2.237563 12 H 4.383005 2.406600 2.511280 2.237780 2.698424 13 C 2.993682 3.755163 4.439403 1.489236 2.249738 14 C 4.489901 2.820418 2.932649 2.333471 3.347826 15 O 5.635136 3.361750 3.079228 3.542156 4.534523 16 O 3.155668 4.822107 5.575663 2.503294 2.932881 17 O 4.159045 3.698967 4.079186 2.362144 3.341992 18 C 2.209070 2.518940 3.510657 2.729564 2.679790 19 H 2.593202 3.262792 4.221162 3.796858 3.674640 20 H 2.488172 3.289560 4.171214 2.717798 2.244863 21 C 3.513280 1.489947 2.211696 3.108624 3.381537 22 H 4.215349 2.122041 2.601847 4.204954 4.451577 23 H 4.181590 2.148698 2.490618 3.283544 3.391805 11 12 13 14 15 11 C 0.000000 12 H 1.092512 0.000000 13 C 2.332407 3.353201 0.000000 14 C 1.488829 2.252712 2.282259 0.000000 15 O 2.503466 2.935321 3.409445 1.220426 0.000000 16 O 3.541108 4.541059 1.220470 3.409668 4.441033 17 O 2.360869 3.347454 1.411019 1.410024 2.234895 18 C 3.079417 3.307851 3.909001 4.313533 5.296325 19 H 4.180538 4.379268 4.861899 5.352177 6.292107 20 H 3.230638 3.281918 4.054350 4.624321 5.673209 21 C 2.718845 2.641634 4.323879 3.882399 4.602663 22 H 3.789531 3.647815 5.353003 4.832989 5.417333 23 H 2.708091 2.197227 4.655864 4.016298 4.680840 16 17 18 19 20 16 O 0.000000 17 O 2.236465 0.000000 18 C 4.644199 4.686165 0.000000 19 H 5.461876 5.670223 1.126047 0.000000 20 H 4.749010 4.982242 1.122133 1.798560 0.000000 21 C 5.312656 4.672240 1.523365 2.168599 2.183120 22 H 6.296068 5.647220 2.171820 2.259386 2.909462 23 H 5.718056 4.972339 2.181896 2.898072 2.300077 21 22 23 21 C 0.000000 22 H 1.126061 0.000000 23 H 1.122438 1.798860 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 -0.831790 0.651962 1.455839 2 1 0 -0.322492 1.176168 2.278785 3 6 0 -0.853494 -0.744475 1.415690 4 1 0 -0.363779 -1.331653 2.207353 5 6 0 -1.325219 -1.361873 0.259320 6 1 0 -1.200251 -2.449046 0.124546 7 6 0 -1.284367 1.350697 0.339019 8 1 0 -1.114553 2.437537 0.266119 9 6 0 0.275789 -0.704036 -1.027539 10 1 0 -0.134298 -1.343582 -1.812832 11 6 0 0.272855 0.709210 -1.021023 12 1 0 -0.160138 1.354612 -1.788849 13 6 0 1.465897 -1.138567 -0.244819 14 6 0 1.467074 1.143691 -0.245345 15 8 0 1.950089 2.222745 0.057607 16 8 0 1.946308 -2.218286 0.060070 17 8 0 2.157990 0.002926 0.212320 18 6 0 -2.409843 -0.724232 -0.540205 19 1 0 -3.394570 -1.092008 -0.136430 20 1 0 -2.353688 -1.079487 -1.603136 21 6 0 -2.392167 0.798207 -0.490122 22 1 0 -3.361968 1.165538 -0.051297 23 1 0 -2.337765 1.219345 -1.529136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570436 0.8584641 0.6508142 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5914004421 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=895364. SCF Done: E(RAM1) = -0.514105542979E-01 A.U. after 14 cycles Convg = 0.7502D-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 0.000379662 -0.000574638 -0.000089577 2 1 0.000028130 0.000024799 0.000036769 3 6 0.000482092 0.000806888 0.000058434 4 1 0.000024442 -0.000006652 0.000025521 5 6 -0.000430588 -0.000103511 -0.000141288 6 1 0.000050061 0.000063347 -0.000235561 7 6 -0.000975387 0.000277943 -0.000497175 8 1 -0.000016772 0.000073938 0.000150248 9 6 0.000013307 0.004344190 0.000186851 10 1 -0.000215493 -0.000064351 0.000185539 11 6 0.001018758 -0.004040667 -0.001002349 12 1 -0.000318268 0.000026313 -0.000310235 13 6 -0.000243478 0.001889124 -0.000756344 14 6 0.000385588 -0.001836843 0.000331630 15 8 -0.000159187 0.000337124 -0.000098922 16 8 -0.000094701 0.000207049 -0.000098750 17 8 0.000013283 -0.000973354 0.001730512 18 6 0.000145326 0.000128508 0.000177068 19 1 0.000234048 -0.000128023 -0.000322485 20 1 -0.000480868 0.000664798 0.000376076 21 6 0.000036619 -0.000422096 0.000041011 22 1 0.000206128 -0.000223037 -0.000142932 23 1 -0.000082701 -0.000470851 0.000395963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344190 RMS 0.000886606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003550315 RMS 0.000351757 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Eigenvalues --- -0.06898 0.00023 0.00136 0.00273 0.00392 Eigenvalues --- 0.00626 0.00781 0.00802 0.00911 0.00999 Eigenvalues --- 0.01255 0.01346 0.01455 0.01556 0.01822 Eigenvalues --- 0.01836 0.02011 0.02061 0.02166 0.02282 Eigenvalues --- 0.02519 0.02616 0.02882 0.03142 0.03314 Eigenvalues --- 0.04449 0.04521 0.04910 0.04979 0.05362 Eigenvalues --- 0.05747 0.06718 0.08004 0.09367 0.09866 Eigenvalues --- 0.11315 0.11453 0.11615 0.11779 0.15323 Eigenvalues --- 0.19132 0.20324 0.21963 0.23498 0.25469 Eigenvalues --- 0.28438 0.28622 0.28724 0.29463 0.30703 Eigenvalues --- 0.33985 0.35002 0.35523 0.35833 0.39655 Eigenvalues --- 0.41337 0.41505 0.47046 0.52924 0.54881 Eigenvalues --- 0.60566 0.94049 0.954081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43363 0.41960 0.26953 0.20365 0.15976 R17 R22 D24 D35 D118 1 0.14317 0.14202 0.13877 -0.12626 0.12165 RFO step: Lambda0=8.975543955D-07 Lambda=-1.77397742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01324844 RMS(Int)= 0.00016512 Iteration 2 RMS(Cart)= 0.00013000 RMS(Int)= 0.00007887 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07987 R2 2.64029 -0.00071 0.00000 -0.00002 -0.00001 2.64028 R3 2.63232 0.00015 0.00000 0.00025 0.00028 2.63260 R4 2.07984 0.00000 0.00000 0.00008 0.00008 2.07992 R5 2.63269 0.00030 0.00000 -0.00001 -0.00003 2.63266 R6 2.08361 -0.00015 0.00000 -0.00045 -0.00040 2.08321 R7 4.07585 0.00007 0.00000 0.00925 0.00916 4.08501 R8 2.81705 -0.00017 0.00000 -0.00042 -0.00030 2.81675 R9 4.83676 0.00005 0.00000 0.00307 0.00312 4.83988 R10 2.08331 -0.00021 0.00000 -0.00027 -0.00021 2.08310 R11 4.09079 -0.00004 0.00000 -0.00374 -0.00384 4.08695 R12 2.81559 0.00018 0.00000 0.00086 0.00107 2.81666 R13 4.84329 0.00017 0.00000 -0.00344 -0.00336 4.83993 R14 2.06480 0.00025 0.00000 0.00066 0.00072 2.06552 R15 2.67068 -0.00355 0.00000 -0.00947 -0.00965 2.66104 R16 2.81425 -0.00025 0.00000 -0.00002 0.00002 2.81427 R17 5.15813 -0.00015 0.00000 -0.00331 -0.00340 5.15473 R18 5.13589 0.00013 0.00000 -0.00159 -0.00160 5.13429 R19 4.25139 0.00000 0.00000 0.00130 0.00123 4.25262 R20 2.06455 -0.00005 0.00000 0.00073 0.00073 2.06528 R21 2.81348 -0.00084 0.00000 0.00055 0.00055 2.81403 R22 5.13787 -0.00012 0.00000 0.01644 0.01623 5.15410 R23 5.11755 0.00017 0.00000 0.03001 0.02999 5.14754 R24 2.30635 -0.00014 0.00000 0.00021 0.00021 2.30656 R25 2.66644 -0.00250 0.00000 -0.00473 -0.00469 2.66175 R26 2.30627 0.00035 0.00000 0.00032 0.00032 2.30659 R27 2.66456 -0.00139 0.00000 -0.00205 -0.00200 2.66256 R28 2.12792 0.00002 0.00000 0.00005 0.00005 2.12797 R29 2.12052 0.00020 0.00000 0.00100 0.00105 2.12157 R30 2.87874 -0.00128 0.00000 -0.00125 -0.00114 2.87760 R31 2.12795 -0.00001 0.00000 0.00014 0.00014 2.12808 R32 2.12110 0.00003 0.00000 -0.00040 -0.00014 2.12096 A1 2.09982 0.00010 0.00000 0.00044 0.00042 2.10024 A2 2.10704 0.00008 0.00000 0.00027 0.00027 2.10730 A3 2.06379 -0.00020 0.00000 -0.00076 -0.00074 2.06305 A4 2.10092 0.00003 0.00000 -0.00077 -0.00077 2.10015 A5 2.06240 -0.00012 0.00000 0.00103 0.00099 2.06339 A6 2.10746 0.00006 0.00000 -0.00055 -0.00053 2.10693 A7 2.09445 -0.00004 0.00000 -0.00043 -0.00047 2.09398 A8 1.67974 0.00008 0.00000 0.00743 0.00737 1.68710 A9 2.09668 0.00007 0.00000 -0.00291 -0.00286 2.09382 A10 2.02491 -0.00006 0.00000 0.00335 0.00335 2.02826 A11 2.09150 -0.00001 0.00000 0.00250 0.00241 2.09391 A12 1.69245 0.00007 0.00000 -0.00209 -0.00211 1.69034 A13 2.09640 -0.00009 0.00000 -0.00437 -0.00434 2.09206 A14 2.03007 0.00005 0.00000 -0.00059 -0.00054 2.02953 A15 1.54249 -0.00003 0.00000 0.00320 0.00319 1.54568 A16 1.87623 0.00024 0.00000 0.00124 0.00110 1.87732 A17 1.76259 -0.00011 0.00000 -0.01386 -0.01373 1.74886 A18 0.88416 0.00015 0.00000 0.00248 0.00250 0.88666 A19 1.27449 0.00000 0.00000 0.01128 0.01133 1.28582 A20 2.31651 0.00020 0.00000 0.00137 0.00102 2.31753 A21 1.59615 -0.00010 0.00000 -0.02174 -0.02166 1.57449 A22 0.85950 -0.00007 0.00000 0.00088 0.00092 0.86042 A23 0.98026 0.00017 0.00000 0.00399 0.00401 0.98428 A24 2.19919 -0.00004 0.00000 0.00205 0.00209 2.20128 A25 2.10237 0.00001 0.00000 0.00066 0.00053 2.10290 A26 1.32298 -0.00007 0.00000 -0.00849 -0.00848 1.31449 A27 0.93205 -0.00003 0.00000 -0.01079 -0.01078 0.92126 A28 1.86608 -0.00003 0.00000 0.00138 0.00144 1.86752 A29 1.57533 0.00026 0.00000 0.01224 0.01220 1.58753 A30 1.70834 0.00002 0.00000 0.01658 0.01658 1.72492 A31 2.33267 -0.00012 0.00000 -0.01138 -0.01139 2.32129 A32 2.57582 0.00007 0.00000 -0.01830 -0.01833 2.55749 A33 1.87624 0.00035 0.00000 0.00182 0.00170 1.87794 A34 1.55219 -0.00009 0.00000 -0.00339 -0.00341 1.54877 A35 1.73473 -0.00017 0.00000 0.00584 0.00599 1.74072 A36 0.88744 0.00010 0.00000 -0.00301 -0.00293 0.88451 A37 2.31553 0.00028 0.00000 0.00282 0.00251 2.31804 A38 1.30782 -0.00011 0.00000 -0.01364 -0.01356 1.29426 A39 1.54656 -0.00009 0.00000 0.01449 0.01460 1.56117 A40 0.86222 0.00001 0.00000 -0.00150 -0.00142 0.86080 A41 0.98286 0.00012 0.00000 -0.00125 -0.00118 0.98168 A42 2.19978 -0.00001 0.00000 0.00262 0.00267 2.20245 A43 1.86770 0.00001 0.00000 -0.00029 -0.00027 1.86743 A44 1.60647 0.00018 0.00000 -0.01043 -0.01042 1.59605 A45 1.76146 -0.00003 0.00000 -0.02058 -0.02050 1.74096 A46 2.10792 -0.00004 0.00000 -0.00426 -0.00434 2.10358 A47 1.29680 0.00001 0.00000 0.01285 0.01284 1.30964 A48 0.89539 0.00006 0.00000 0.01841 0.01850 0.91389 A49 2.31170 -0.00011 0.00000 0.00250 0.00249 2.31419 A50 2.52531 0.00005 0.00000 0.01578 0.01557 2.54088 A51 2.35180 0.00007 0.00000 0.00015 0.00019 2.35199 A52 1.90308 0.00028 0.00000 -0.00024 -0.00031 1.90277 A53 2.02827 -0.00035 0.00000 0.00009 0.00012 2.02839 A54 2.35295 -0.00021 0.00000 -0.00092 -0.00091 2.35204 A55 1.90291 0.00023 0.00000 -0.00018 -0.00022 1.90269 A56 2.02731 -0.00002 0.00000 0.00109 0.00110 2.02841 A57 1.88494 -0.00049 0.00000 -0.00063 -0.00062 1.88432 A58 1.87995 -0.00018 0.00000 -0.00431 -0.00430 1.87564 A59 1.91369 0.00049 0.00000 0.00747 0.00746 1.92115 A60 1.98385 -0.00012 0.00000 -0.00180 -0.00182 1.98203 A61 2.75676 -0.00012 0.00000 0.00023 0.00024 2.75700 A62 1.55786 -0.00026 0.00000 -0.00428 -0.00436 1.55350 A63 1.85461 0.00013 0.00000 0.00295 0.00291 1.85753 A64 1.90156 0.00037 0.00000 0.00334 0.00340 1.90497 A65 1.92512 -0.00067 0.00000 -0.00726 -0.00725 1.91787 A66 1.97960 0.00013 0.00000 0.00250 0.00242 1.98202 A67 1.87813 -0.00004 0.00000 -0.00271 -0.00268 1.87545 A68 1.91768 0.00023 0.00000 0.00395 0.00396 1.92163 A69 1.54303 -0.00018 0.00000 0.00313 0.00302 1.54605 A70 2.76782 0.00003 0.00000 -0.00672 -0.00669 2.76114 A71 1.90586 0.00015 0.00000 -0.00117 -0.00118 1.90468 A72 1.92314 -0.00053 0.00000 -0.00508 -0.00505 1.91809 A73 1.85468 0.00006 0.00000 0.00256 0.00259 1.85727 D1 0.00244 -0.00005 0.00000 -0.00134 -0.00134 0.00110 D2 -2.97182 0.00017 0.00000 0.00066 0.00071 -2.97111 D3 2.97577 -0.00020 0.00000 -0.00164 -0.00169 2.97408 D4 0.00151 0.00002 0.00000 0.00036 0.00036 0.00187 D5 0.02134 -0.00008 0.00000 -0.00301 -0.00298 0.01836 D6 1.82675 0.00017 0.00000 -0.00358 -0.00350 1.82324 D7 -2.72631 0.00009 0.00000 0.00423 0.00418 -2.72213 D8 -2.95126 0.00007 0.00000 -0.00272 -0.00265 -2.95391 D9 -1.14586 0.00032 0.00000 -0.00330 -0.00317 -1.14903 D10 0.58427 0.00024 0.00000 0.00451 0.00451 0.58878 D11 2.96220 -0.00027 0.00000 -0.00775 -0.00783 2.95437 D12 1.15927 -0.00036 0.00000 -0.00881 -0.00892 1.15036 D13 -0.58004 -0.00036 0.00000 -0.00698 -0.00701 -0.58705 D14 -0.01141 -0.00004 0.00000 -0.00572 -0.00575 -0.01716 D15 -1.81433 -0.00013 0.00000 -0.00678 -0.00683 -1.82117 D16 2.72954 -0.00014 0.00000 -0.00495 -0.00492 2.72461 D17 3.01807 0.00002 0.00000 0.02413 0.02413 3.04221 D18 -1.04116 0.00001 0.00000 0.02778 0.02780 -1.01336 D19 0.91086 0.00002 0.00000 0.02393 0.02405 0.93490 D20 -2.53934 0.00014 0.00000 0.00557 0.00554 -2.53380 D21 -1.55925 0.00003 0.00000 0.00638 0.00631 -1.55294 D22 2.71291 -0.00028 0.00000 0.00135 0.00133 2.71424 D23 0.54931 0.00030 0.00000 0.00643 0.00645 0.55575 D24 1.19704 -0.00005 0.00000 0.00635 0.00632 1.20336 D25 -0.81399 -0.00036 0.00000 0.00131 0.00135 -0.81264 D26 -2.97759 0.00021 0.00000 0.00640 0.00646 -2.97113 D27 0.97008 0.00010 0.00000 0.02454 0.02453 0.99461 D28 -3.08483 0.00013 0.00000 0.02645 0.02645 -3.05839 D29 -0.97229 0.00005 0.00000 0.02195 0.02187 -0.95042 D30 2.54039 -0.00020 0.00000 -0.00522 -0.00514 2.53524 D31 -0.56443 -0.00038 0.00000 -0.00456 -0.00454 -0.56897 D32 1.54559 -0.00014 0.00000 -0.00634 -0.00638 1.53921 D33 -2.72541 0.00003 0.00000 -0.00274 -0.00272 -2.72812 D34 2.95774 -0.00021 0.00000 0.00172 0.00168 2.95941 D35 -1.21543 0.00004 0.00000 -0.00007 -0.00016 -1.21559 D36 0.79676 0.00021 0.00000 0.00354 0.00350 0.80026 D37 0.03948 -0.00002 0.00000 -0.02871 -0.02871 0.01077 D38 0.06835 -0.00010 0.00000 -0.04403 -0.04404 0.02430 D39 -1.73807 -0.00018 0.00000 -0.02693 -0.02684 -1.76491 D40 1.88931 -0.00007 0.00000 -0.02151 -0.02138 1.86793 D41 -0.48127 -0.00003 0.00000 -0.01922 -0.01915 -0.50042 D42 -0.87095 -0.00012 0.00000 -0.02042 -0.02031 -0.89126 D43 0.05232 -0.00004 0.00000 -0.04442 -0.04447 0.00784 D44 0.08118 -0.00011 0.00000 -0.05974 -0.05981 0.02138 D45 -1.72523 -0.00019 0.00000 -0.04265 -0.04260 -1.76783 D46 1.90214 -0.00008 0.00000 -0.03722 -0.03714 1.86500 D47 -0.46844 -0.00004 0.00000 -0.03493 -0.03491 -0.50335 D48 -0.85811 -0.00013 0.00000 -0.03613 -0.03607 -0.89418 D49 1.80391 0.00011 0.00000 -0.02253 -0.02263 1.78127 D50 1.83277 0.00003 0.00000 -0.03786 -0.03797 1.79481 D51 0.02636 -0.00005 0.00000 -0.02076 -0.02076 0.00560 D52 -2.62945 0.00007 0.00000 -0.01534 -0.01530 -2.64475 D53 1.28315 0.00010 0.00000 -0.01304 -0.01307 1.27008 D54 0.89348 0.00001 0.00000 -0.01425 -0.01423 0.87925 D55 -1.84106 0.00001 0.00000 -0.01417 -0.01428 -1.85534 D56 -1.81219 -0.00007 0.00000 -0.02949 -0.02961 -1.84181 D57 2.66458 -0.00014 0.00000 -0.01239 -0.01241 2.65217 D58 0.00877 -0.00003 0.00000 -0.00697 -0.00695 0.00182 D59 -2.36182 0.00001 0.00000 -0.00467 -0.00472 -2.36653 D60 -2.75149 -0.00008 0.00000 -0.00588 -0.00588 -2.75737 D61 0.53772 -0.00001 0.00000 -0.02072 -0.02079 0.51692 D62 0.56659 -0.00009 0.00000 -0.03605 -0.03613 0.53046 D63 -1.23983 -0.00017 0.00000 -0.01895 -0.01892 -1.25875 D64 2.38755 -0.00005 0.00000 -0.01353 -0.01346 2.37408 D65 0.01696 -0.00002 0.00000 -0.01123 -0.01123 0.00574 D66 -0.37271 -0.00011 0.00000 -0.01244 -0.01239 -0.38510 D67 0.93207 0.00012 0.00000 -0.02134 -0.02140 0.91067 D68 0.96093 0.00004 0.00000 -0.03666 -0.03673 0.92420 D69 -0.84548 -0.00004 0.00000 -0.01956 -0.01952 -0.86500 D70 2.78189 0.00008 0.00000 -0.01414 -0.01406 2.76783 D71 0.41131 0.00011 0.00000 -0.01185 -0.01183 0.39948 D72 0.02164 0.00002 0.00000 -0.01305 -0.01299 0.00864 D73 1.18727 -0.00006 0.00000 0.01192 0.01192 1.19919 D74 -1.96377 -0.00009 0.00000 0.01163 0.01163 -1.95213 D75 0.77657 -0.00001 0.00000 0.01615 0.01618 0.79275 D76 -2.37447 -0.00004 0.00000 0.01586 0.01590 -2.35857 D77 -0.46434 0.00005 0.00000 0.01636 0.01632 -0.44802 D78 2.66780 0.00001 0.00000 0.01607 0.01604 2.68384 D79 -3.13614 0.00015 0.00000 0.00808 0.00802 -3.12812 D80 -0.00399 0.00012 0.00000 0.00780 0.00773 0.00374 D81 1.27497 -0.00014 0.00000 -0.00495 -0.00489 1.27008 D82 -1.87607 -0.00017 0.00000 -0.00524 -0.00517 -1.88124 D83 0.73369 0.00001 0.00000 -0.00310 -0.00300 0.73069 D84 -2.41735 -0.00002 0.00000 -0.00338 -0.00328 -2.42063 D85 0.08609 0.00000 0.00000 0.00113 0.00114 0.08723 D86 2.64181 0.00006 0.00000 -0.00185 -0.00184 2.63997 D87 1.47635 0.00007 0.00000 0.02301 0.02308 1.49943 D88 -2.25111 0.00013 0.00000 0.02003 0.02010 -2.23101 D89 -2.58599 -0.00004 0.00000 0.02289 0.02297 -2.56302 D90 -0.03026 0.00001 0.00000 0.01992 0.01999 -0.01027 D91 -0.59653 0.00014 0.00000 0.03282 0.03275 -0.56378 D92 1.95919 0.00020 0.00000 0.02984 0.02977 1.98896 D93 -1.20814 0.00015 0.00000 0.00282 0.00285 -1.20529 D94 1.93830 0.00024 0.00000 0.00817 0.00816 1.94645 D95 -0.80885 0.00010 0.00000 0.00746 0.00739 -0.80145 D96 2.33759 0.00019 0.00000 0.01281 0.01270 2.35029 D97 3.12592 -0.00016 0.00000 -0.00138 -0.00130 3.12463 D98 -0.01082 -0.00008 0.00000 0.00397 0.00401 -0.00681 D99 0.43929 -0.00007 0.00000 0.00147 0.00153 0.44082 D100 -2.69746 0.00002 0.00000 0.00682 0.00683 -2.69062 D101 -1.24972 0.00004 0.00000 -0.01573 -0.01561 -1.26533 D102 1.89672 0.00012 0.00000 -0.01038 -0.01030 1.88642 D103 -0.70006 -0.00012 0.00000 -0.02502 -0.02534 -0.72540 D104 2.44637 -0.00003 0.00000 -0.01967 -0.02003 2.42635 D105 -2.64165 -0.00021 0.00000 -0.00438 -0.00432 -2.64597 D106 -0.09152 -0.00020 0.00000 -0.02081 -0.02071 -0.11223 D107 -0.03041 0.00001 0.00000 0.02015 0.02014 -0.01028 D108 2.51972 0.00003 0.00000 0.00372 0.00374 2.52346 D109 2.18574 -0.00006 0.00000 0.02415 0.02411 2.20985 D110 -1.54732 -0.00005 0.00000 0.00772 0.00772 -1.53960 D111 -2.04504 -0.00013 0.00000 0.03012 0.03006 -2.01497 D112 0.50509 -0.00012 0.00000 0.01369 0.01367 0.51877 D113 -0.00281 -0.00017 0.00000 -0.00531 -0.00521 -0.00801 D114 3.13131 -0.00019 0.00000 -0.00554 -0.00543 3.12588 D115 0.00830 0.00015 0.00000 0.00093 0.00085 0.00915 D116 -3.12947 0.00022 0.00000 0.00517 0.00506 -3.12441 D117 0.00969 0.00007 0.00000 -0.00085 -0.00085 0.00884 D118 0.83968 -0.00006 0.00000 -0.00730 -0.00731 0.83237 D119 -2.08463 -0.00007 0.00000 0.00179 0.00181 -2.08282 D120 2.16768 0.00007 0.00000 0.00227 0.00224 2.16992 D121 -0.81426 0.00011 0.00000 -0.00400 -0.00397 -0.81823 D122 0.01574 -0.00003 0.00000 -0.01046 -0.01043 0.00530 D123 -2.90858 -0.00004 0.00000 -0.00137 -0.00131 -2.90989 D124 1.34374 0.00011 0.00000 -0.00088 -0.00088 1.34285 D125 2.10607 0.00003 0.00000 -0.00514 -0.00511 2.10096 D126 2.93606 -0.00011 0.00000 -0.01160 -0.01157 2.92449 D127 0.01175 -0.00011 0.00000 -0.00251 -0.00245 0.00930 D128 -2.01912 0.00003 0.00000 -0.00202 -0.00202 -2.02115 D129 -2.14770 0.00002 0.00000 -0.00375 -0.00374 -2.15144 D130 -1.31771 -0.00011 0.00000 -0.01020 -0.01020 -1.32791 D131 2.04116 -0.00012 0.00000 -0.00111 -0.00108 2.04009 D132 0.01029 0.00002 0.00000 -0.00063 -0.00065 0.00964 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.053469 0.001800 NO RMS Displacement 0.013269 0.001200 NO Predicted change in Energy=-9.230098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034012 0.740619 -0.369731 2 1 0 1.473638 1.293108 -1.214035 3 6 0 1.091372 -0.654903 -0.333182 4 1 0 1.577579 -1.212720 -1.147960 5 6 0 0.347795 -1.319610 0.639499 6 1 0 0.228147 -2.414313 0.588832 7 6 0 0.238022 1.391698 0.570087 8 1 0 0.028429 2.468593 0.462847 9 6 0 -1.601555 -0.765116 -0.112486 10 1 0 -2.047954 -1.416038 0.643645 11 6 0 -1.662865 0.641480 -0.137837 12 1 0 -2.160786 1.279074 0.596993 13 6 0 -1.478936 -1.221148 -1.524878 14 6 0 -1.580738 1.055084 -1.566006 15 8 0 -1.602046 2.124698 -2.153647 16 8 0 -1.402164 -2.308927 -2.073199 17 8 0 -1.463277 -0.095240 -2.371080 18 6 0 0.148290 -0.696841 1.978948 19 1 0 1.006561 -1.019197 2.632780 20 1 0 -0.783941 -1.100737 2.456693 21 6 0 0.093424 0.824454 1.940834 22 1 0 0.931183 1.239791 2.568391 23 1 0 -0.861434 1.184104 2.408381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100621 0.000000 3 C 1.397178 2.171814 0.000000 4 H 2.171783 2.508854 1.100646 0.000000 5 C 2.394573 3.395498 1.393144 2.172281 0.000000 6 H 3.394386 4.306570 2.165823 2.506240 1.102387 7 C 1.393112 2.172454 2.394301 3.395452 2.714416 8 H 2.165705 2.506457 3.394074 4.306580 3.805743 9 C 3.046248 3.860895 2.704202 3.373344 2.161692 10 H 3.895717 4.815813 3.374742 4.049157 2.397692 11 C 2.708643 3.379419 3.050342 3.867671 2.914254 12 H 3.381009 4.060672 3.896412 4.819676 3.612194 13 C 3.390841 3.890476 2.889161 3.079679 2.833932 14 C 2.892556 3.083789 3.403540 3.910584 3.771295 15 O 3.470855 3.321784 4.277239 4.718027 4.844255 16 O 4.258695 4.688609 3.461383 3.307053 3.376365 17 O 3.307645 3.448440 3.315491 3.462887 3.720571 18 C 2.892592 3.988933 2.497420 3.476572 1.490559 19 H 3.480341 4.512527 2.989454 3.828513 2.120705 20 H 3.831998 4.929645 3.391013 4.310782 2.151958 21 C 2.496085 3.475317 2.890596 3.986658 2.520949 22 H 2.981997 3.821498 3.469100 4.499323 3.257530 23 H 3.392241 4.311188 3.835566 4.933672 3.295415 6 7 8 9 10 6 H 0.000000 7 C 3.806069 0.000000 8 H 4.888612 1.102331 0.000000 9 C 2.561154 2.915784 3.666706 0.000000 10 H 2.485999 3.621392 4.408448 1.093026 0.000000 11 C 3.666312 2.162720 2.561179 1.408160 2.234365 12 H 4.398656 2.401601 2.495118 2.234908 2.697877 13 C 2.967414 3.763481 4.453918 1.489245 2.250390 14 C 4.466778 2.825614 2.950198 2.329438 3.347730 15 O 5.610118 3.367769 3.102057 3.537989 4.534368 16 O 3.123369 4.834438 5.594892 2.503498 2.931815 17 O 4.123117 3.708891 4.102386 2.359894 3.342891 18 C 2.210997 2.520900 3.511823 2.727767 2.669038 19 H 2.594224 3.264623 4.222562 3.795170 3.666633 20 H 2.497740 3.288757 4.168391 2.716950 2.232552 21 C 3.512216 1.490510 2.211756 3.100937 3.359762 22 H 4.214901 2.120558 2.599661 4.197800 4.430952 23 H 4.176907 2.152028 2.495370 3.271393 3.358997 11 12 13 14 15 11 C 0.000000 12 H 1.092899 0.000000 13 C 2.329613 3.349384 0.000000 14 C 1.489121 2.250598 2.278879 0.000000 15 O 2.503423 2.931432 3.406639 1.220594 0.000000 16 O 3.538148 4.536429 1.220579 3.406715 4.438857 17 O 2.360078 3.344356 1.408535 1.408967 2.234874 18 C 3.090657 3.338543 3.898661 4.315725 5.301236 19 H 4.190465 4.411186 4.848154 5.350379 6.292757 20 H 3.246446 3.319290 4.043566 4.632986 5.685768 21 C 2.727435 2.663466 4.320644 3.892805 4.618444 22 H 3.796147 3.667183 5.349743 4.841189 5.431203 23 H 2.723960 2.231246 4.651567 4.041014 4.716495 16 17 18 19 20 16 O 0.000000 17 O 2.234474 0.000000 18 C 4.628458 4.677800 0.000000 19 H 5.441654 5.656183 1.126072 0.000000 20 H 4.728831 4.977943 1.122686 1.800986 0.000000 21 C 5.307289 4.675656 1.522761 2.170635 2.177668 22 H 6.291444 5.649259 2.170463 2.261162 2.903825 23 H 5.707733 4.984194 2.177593 2.897291 2.286665 21 22 23 21 C 0.000000 22 H 1.126133 0.000000 23 H 1.122365 1.800606 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 -0.841449 0.687103 1.440850 2 1 0 -0.340793 1.234920 2.253627 3 6 0 -0.848244 -0.710026 1.431156 4 1 0 -0.353846 -1.273844 2.236824 5 6 0 -1.308234 -1.358711 0.287274 6 1 0 -1.164030 -2.445840 0.174965 7 6 0 -1.297239 1.355613 0.306782 8 1 0 -1.142387 2.442607 0.208812 9 6 0 0.277776 -0.703744 -1.027450 10 1 0 -0.138945 -1.347942 -1.805947 11 6 0 0.276314 0.704415 -1.026345 12 1 0 -0.145687 1.349921 -1.800725 13 6 0 1.466864 -1.138562 -0.243323 14 6 0 1.465851 1.140317 -0.243740 15 8 0 1.947992 2.220515 0.057196 16 8 0 1.948891 -2.218342 0.059229 17 8 0 2.154285 0.001000 0.218003 18 6 0 -2.402533 -0.752562 -0.523194 19 1 0 -3.379285 -1.125041 -0.104562 20 1 0 -2.348790 -1.123135 -1.581595 21 6 0 -2.400372 0.770110 -0.506792 22 1 0 -3.372256 1.135862 -0.071083 23 1 0 -2.355730 1.163388 -1.557050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578783 0.8585930 0.6512912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6669986017 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=895364. SCF Done: E(RAM1) = -0.515011273760E-01 A.U. after 14 cycles Convg = 0.6108D-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 -0.000023525 0.000048568 0.000030930 2 1 0.000001687 -0.000001445 0.000000779 3 6 -0.000042920 -0.000067209 0.000012356 4 1 0.000010507 -0.000001212 0.000007981 5 6 0.000049666 0.000010671 -0.000035626 6 1 -0.000006755 0.000007761 -0.000054790 7 6 0.000058768 -0.000013680 0.000066585 8 1 -0.000037113 0.000007732 0.000004770 9 6 -0.000116740 -0.000408189 0.000346545 10 1 0.000020073 -0.000013797 -0.000010496 11 6 0.000147406 0.000397936 -0.000173094 12 1 0.000010051 -0.000029219 0.000002251 13 6 0.000006799 -0.000295451 0.000053520 14 6 -0.000067874 0.000191909 -0.000041604 15 8 0.000012387 -0.000031617 0.000004391 16 8 -0.000032947 -0.000056524 0.000002681 17 8 0.000032463 0.000206873 -0.000240622 18 6 -0.000113410 -0.000131813 0.000017617 19 1 0.000017553 0.000090296 -0.000007378 20 1 0.000117804 -0.000045522 -0.000052743 21 6 -0.000025954 0.000117537 0.000085491 22 1 0.000035461 -0.000057894 -0.000022538 23 1 -0.000053388 0.000074286 0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408189 RMS 0.000112467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384579 RMS 0.000042485 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Eigenvalues --- -0.06885 -0.00015 0.00148 0.00281 0.00410 Eigenvalues --- 0.00613 0.00792 0.00830 0.00928 0.01020 Eigenvalues --- 0.01264 0.01343 0.01456 0.01565 0.01825 Eigenvalues --- 0.01836 0.02011 0.02059 0.02160 0.02287 Eigenvalues --- 0.02525 0.02617 0.02883 0.03150 0.03320 Eigenvalues --- 0.04456 0.04512 0.04926 0.04972 0.05371 Eigenvalues --- 0.05764 0.06701 0.08009 0.09371 0.09880 Eigenvalues --- 0.11316 0.11453 0.11616 0.11786 0.15378 Eigenvalues --- 0.19158 0.20318 0.22022 0.23516 0.25497 Eigenvalues --- 0.28469 0.28631 0.28800 0.29490 0.30750 Eigenvalues --- 0.34096 0.35027 0.35536 0.35834 0.39731 Eigenvalues --- 0.41337 0.41507 0.47657 0.53206 0.54889 Eigenvalues --- 0.60597 0.94081 0.955541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43537 0.41882 0.27146 0.20375 0.15910 R17 R22 D24 D35 D118 1 0.14289 0.14091 0.13878 -0.12558 0.12173 RFO step: Lambda0=3.965848483D-12 Lambda=-1.78781511D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01535635 RMS(Int)= 0.00027924 Iteration 2 RMS(Cart)= 0.00021439 RMS(Int)= 0.00011407 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00000 0.00000 0.00007 0.00007 2.07994 R2 2.64028 0.00007 0.00000 0.00005 0.00008 2.64036 R3 2.63260 -0.00002 0.00000 -0.00016 -0.00014 2.63246 R4 2.07992 0.00000 0.00000 -0.00007 -0.00007 2.07985 R5 2.63266 -0.00004 0.00000 -0.00060 -0.00060 2.63206 R6 2.08321 0.00002 0.00000 -0.00013 -0.00006 2.08315 R7 4.08501 -0.00001 0.00000 0.00465 0.00463 4.08964 R8 2.81675 0.00002 0.00000 -0.00055 -0.00039 2.81636 R9 4.83988 -0.00002 0.00000 -0.00097 -0.00094 4.83894 R10 2.08310 0.00003 0.00000 0.00028 0.00033 2.08343 R11 4.08695 0.00000 0.00000 -0.00307 -0.00302 4.08393 R12 2.81666 -0.00001 0.00000 -0.00029 -0.00013 2.81652 R13 4.83993 -0.00002 0.00000 -0.00416 -0.00406 4.83587 R14 2.06552 -0.00003 0.00000 -0.00072 -0.00066 2.06486 R15 2.66104 0.00038 0.00000 0.00381 0.00353 2.66457 R16 2.81427 0.00009 0.00000 -0.00002 0.00001 2.81428 R17 5.15473 0.00001 0.00000 -0.00188 -0.00212 5.15261 R18 5.13429 -0.00002 0.00000 0.01690 0.01678 5.15108 R19 4.25262 0.00003 0.00000 0.00130 0.00122 4.25384 R20 2.06528 -0.00002 0.00000 -0.00009 -0.00009 2.06519 R21 2.81403 0.00011 0.00000 0.00099 0.00096 2.81499 R22 5.15410 0.00003 0.00000 0.00199 0.00185 5.15595 R23 5.14754 0.00001 0.00000 -0.01581 -0.01593 5.13161 R24 2.30656 0.00005 0.00000 -0.00010 -0.00010 2.30646 R25 2.66175 0.00036 0.00000 0.00356 0.00365 2.66540 R26 2.30659 -0.00003 0.00000 -0.00011 -0.00011 2.30648 R27 2.66256 0.00013 0.00000 0.00012 0.00022 2.66278 R28 2.12797 -0.00002 0.00000 0.00007 0.00007 2.12803 R29 2.12157 -0.00006 0.00000 -0.00257 -0.00217 2.11940 R30 2.87760 0.00013 0.00000 0.00184 0.00198 2.87958 R31 2.12808 -0.00001 0.00000 -0.00023 -0.00023 2.12785 R32 2.12096 0.00003 0.00000 0.00098 0.00115 2.12211 A1 2.10024 -0.00001 0.00000 -0.00038 -0.00037 2.09987 A2 2.10730 -0.00001 0.00000 -0.00050 -0.00048 2.10682 A3 2.06305 0.00003 0.00000 0.00078 0.00073 2.06378 A4 2.10015 0.00000 0.00000 0.00003 0.00005 2.10020 A5 2.06339 0.00002 0.00000 -0.00040 -0.00047 2.06292 A6 2.10693 -0.00001 0.00000 0.00066 0.00070 2.10763 A7 2.09398 0.00000 0.00000 -0.00057 -0.00061 2.09338 A8 1.68710 0.00001 0.00000 0.00450 0.00455 1.69166 A9 2.09382 -0.00002 0.00000 -0.00179 -0.00170 2.09212 A10 2.02826 0.00002 0.00000 0.00263 0.00261 2.03086 A11 2.09391 0.00000 0.00000 -0.00051 -0.00057 2.09334 A12 1.69034 0.00000 0.00000 -0.00488 -0.00485 1.68549 A13 2.09206 -0.00001 0.00000 0.00292 0.00300 2.09506 A14 2.02953 0.00002 0.00000 -0.00092 -0.00092 2.02861 A15 1.54568 0.00001 0.00000 0.00386 0.00383 1.54951 A16 1.87732 -0.00003 0.00000 0.00100 0.00083 1.87815 A17 1.74886 0.00002 0.00000 -0.01091 -0.01075 1.73811 A18 0.88666 -0.00002 0.00000 -0.00400 -0.00388 0.88278 A19 1.28582 0.00001 0.00000 0.01258 0.01264 1.29846 A20 2.31753 -0.00002 0.00000 0.00119 0.00079 2.31832 A21 1.57449 0.00000 0.00000 -0.01958 -0.01947 1.55502 A22 0.86042 0.00001 0.00000 0.00088 0.00094 0.86136 A23 0.98428 -0.00001 0.00000 -0.00489 -0.00479 0.97949 A24 2.20128 0.00003 0.00000 0.00101 0.00104 2.20232 A25 2.10290 -0.00002 0.00000 0.00161 0.00149 2.10439 A26 1.31449 0.00001 0.00000 -0.00905 -0.00908 1.30541 A27 0.92126 0.00002 0.00000 -0.01349 -0.01327 0.90799 A28 1.86752 0.00000 0.00000 -0.00012 -0.00003 1.86748 A29 1.58753 -0.00002 0.00000 0.01318 0.01312 1.60065 A30 1.72492 0.00000 0.00000 0.02596 0.02586 1.75078 A31 2.32129 0.00002 0.00000 -0.00907 -0.00901 2.31228 A32 2.55749 -0.00001 0.00000 -0.02554 -0.02556 2.53193 A33 1.87794 -0.00003 0.00000 -0.00169 -0.00192 1.87603 A34 1.54877 0.00000 0.00000 -0.00537 -0.00537 1.54340 A35 1.74072 0.00003 0.00000 0.01559 0.01576 1.75648 A36 0.88451 -0.00001 0.00000 0.00215 0.00223 0.88674 A37 2.31804 -0.00002 0.00000 -0.00082 -0.00124 2.31680 A38 1.29426 0.00001 0.00000 -0.01288 -0.01283 1.28143 A39 1.56117 0.00001 0.00000 0.02225 0.02235 1.58352 A40 0.86080 0.00001 0.00000 -0.00015 -0.00010 0.86070 A41 0.98168 0.00000 0.00000 0.00298 0.00305 0.98473 A42 2.20245 -0.00001 0.00000 -0.00281 -0.00278 2.19968 A43 1.86743 0.00001 0.00000 -0.00014 -0.00006 1.86738 A44 1.59605 -0.00003 0.00000 -0.01339 -0.01350 1.58256 A45 1.74096 -0.00001 0.00000 -0.02333 -0.02343 1.71753 A46 2.10358 0.00000 0.00000 -0.00042 -0.00056 2.10302 A47 1.30964 0.00000 0.00000 0.00595 0.00593 1.31557 A48 0.91389 -0.00001 0.00000 0.00918 0.00933 0.92322 A49 2.31419 0.00002 0.00000 0.01393 0.01400 2.32820 A50 2.54088 0.00001 0.00000 0.02621 0.02624 2.56712 A51 2.35199 -0.00001 0.00000 0.00031 0.00036 2.35235 A52 1.90277 -0.00005 0.00000 -0.00025 -0.00037 1.90240 A53 2.02839 0.00006 0.00000 -0.00005 0.00001 2.02841 A54 2.35204 0.00002 0.00000 -0.00024 -0.00020 2.35185 A55 1.90269 0.00000 0.00000 0.00027 0.00018 1.90287 A56 2.02841 -0.00001 0.00000 -0.00003 0.00002 2.02843 A57 1.88432 0.00004 0.00000 0.00025 0.00028 1.88460 A58 1.87564 0.00003 0.00000 0.00235 0.00243 1.87807 A59 1.92115 -0.00004 0.00000 -0.00146 -0.00149 1.91966 A60 1.98203 0.00001 0.00000 -0.00007 -0.00024 1.98178 A61 2.75700 0.00003 0.00000 0.01004 0.00990 2.76690 A62 1.55350 0.00003 0.00000 -0.01066 -0.01082 1.54267 A63 1.85753 -0.00001 0.00000 -0.00145 -0.00170 1.85583 A64 1.90497 -0.00006 0.00000 -0.00405 -0.00378 1.90118 A65 1.91787 0.00007 0.00000 0.00447 0.00457 1.92243 A66 1.98202 -0.00001 0.00000 -0.00019 -0.00036 1.98165 A67 1.87545 0.00002 0.00000 0.00191 0.00203 1.87747 A68 1.92163 -0.00003 0.00000 -0.00177 -0.00178 1.91986 A69 1.54605 0.00002 0.00000 0.01121 0.01104 1.55709 A70 2.76114 0.00001 0.00000 -0.00438 -0.00443 2.75671 A71 1.90468 -0.00003 0.00000 -0.00162 -0.00148 1.90319 A72 1.91809 0.00005 0.00000 0.00287 0.00294 1.92104 A73 1.85727 0.00000 0.00000 -0.00134 -0.00147 1.85580 D1 0.00110 0.00001 0.00000 -0.00288 -0.00289 -0.00179 D2 -2.97111 -0.00001 0.00000 -0.00482 -0.00474 -2.97586 D3 2.97408 0.00002 0.00000 -0.00362 -0.00369 2.97039 D4 0.00187 0.00000 0.00000 -0.00555 -0.00554 -0.00367 D5 0.01836 0.00001 0.00000 0.00021 0.00025 0.01861 D6 1.82324 -0.00001 0.00000 -0.00400 -0.00393 1.81932 D7 -2.72213 0.00000 0.00000 -0.00380 -0.00385 -2.72598 D8 -2.95391 0.00000 0.00000 0.00093 0.00104 -2.95287 D9 -1.14903 -0.00002 0.00000 -0.00328 -0.00314 -1.15217 D10 0.58878 -0.00001 0.00000 -0.00308 -0.00306 0.58572 D11 2.95437 0.00002 0.00000 -0.00267 -0.00280 2.95157 D12 1.15036 0.00003 0.00000 -0.00185 -0.00201 1.14835 D13 -0.58705 0.00002 0.00000 -0.00130 -0.00134 -0.58839 D14 -0.01716 -0.00001 0.00000 -0.00455 -0.00459 -0.02175 D15 -1.82117 0.00001 0.00000 -0.00372 -0.00380 -1.82497 D16 2.72461 0.00000 0.00000 -0.00318 -0.00314 2.72148 D17 3.04221 0.00000 0.00000 0.02566 0.02567 3.06788 D18 -1.01336 0.00003 0.00000 0.02842 0.02844 -0.98492 D19 0.93490 0.00002 0.00000 0.02412 0.02426 0.95916 D20 -2.53380 0.00000 0.00000 -0.00407 -0.00412 -2.53793 D21 -1.55294 0.00002 0.00000 0.02099 0.02073 -1.53221 D22 2.71424 0.00004 0.00000 0.02218 0.02218 2.73642 D23 0.55575 -0.00002 0.00000 0.01748 0.01751 0.57326 D24 1.20336 0.00002 0.00000 0.02165 0.02146 1.22482 D25 -0.81264 0.00004 0.00000 0.02283 0.02291 -0.78973 D26 -2.97113 -0.00002 0.00000 0.01813 0.01824 -2.95289 D27 0.99461 -0.00001 0.00000 0.02860 0.02856 1.02317 D28 -3.05839 -0.00002 0.00000 0.02315 0.02314 -3.03525 D29 -0.95042 -0.00002 0.00000 0.02291 0.02276 -0.92767 D30 2.53524 0.00001 0.00000 -0.00046 -0.00043 2.53482 D31 -0.56897 0.00003 0.00000 0.01940 0.01937 -0.54961 D32 1.53921 -0.00001 0.00000 0.01857 0.01868 1.55789 D33 -2.72812 -0.00002 0.00000 0.01713 0.01713 -2.71100 D34 2.95941 0.00001 0.00000 0.01548 0.01537 2.97479 D35 -1.21559 -0.00002 0.00000 0.01465 0.01469 -1.20090 D36 0.80026 -0.00003 0.00000 0.01320 0.01314 0.81340 D37 0.01077 -0.00002 0.00000 -0.03275 -0.03274 -0.02197 D38 0.02430 -0.00001 0.00000 -0.04825 -0.04820 -0.02390 D39 -1.76491 0.00001 0.00000 -0.02290 -0.02277 -1.78767 D40 1.86793 0.00001 0.00000 -0.01594 -0.01578 1.85214 D41 -0.50042 -0.00001 0.00000 -0.02503 -0.02498 -0.52540 D42 -0.89126 -0.00001 0.00000 -0.02880 -0.02869 -0.91995 D43 0.00784 -0.00003 0.00000 -0.04936 -0.04939 -0.04155 D44 0.02138 -0.00003 0.00000 -0.06486 -0.06486 -0.04348 D45 -1.76783 -0.00001 0.00000 -0.03951 -0.03942 -1.80725 D46 1.86500 -0.00001 0.00000 -0.03254 -0.03244 1.83256 D47 -0.50335 -0.00003 0.00000 -0.04164 -0.04163 -0.54498 D48 -0.89418 -0.00003 0.00000 -0.04541 -0.04534 -0.93952 D49 1.78127 -0.00002 0.00000 -0.02635 -0.02649 1.75479 D50 1.79481 -0.00001 0.00000 -0.04186 -0.04195 1.75286 D51 0.00560 0.00001 0.00000 -0.01651 -0.01652 -0.01092 D52 -2.64475 0.00001 0.00000 -0.00954 -0.00953 -2.65429 D53 1.27008 -0.00001 0.00000 -0.01864 -0.01873 1.25135 D54 0.87925 -0.00001 0.00000 -0.02240 -0.02244 0.85681 D55 -1.85534 -0.00002 0.00000 -0.02080 -0.02095 -1.87629 D56 -1.84181 -0.00002 0.00000 -0.03630 -0.03642 -1.87822 D57 2.65217 0.00000 0.00000 -0.01096 -0.01098 2.64119 D58 0.00182 0.00000 0.00000 -0.00399 -0.00400 -0.00218 D59 -2.36653 -0.00002 0.00000 -0.01308 -0.01319 -2.37973 D60 -2.75737 -0.00002 0.00000 -0.01685 -0.01690 -2.77427 D61 0.51692 -0.00001 0.00000 -0.02479 -0.02482 0.49210 D62 0.53046 -0.00001 0.00000 -0.04029 -0.04029 0.49017 D63 -1.25875 0.00001 0.00000 -0.01495 -0.01486 -1.27360 D64 2.37408 0.00001 0.00000 -0.00798 -0.00787 2.36621 D65 0.00574 -0.00001 0.00000 -0.01707 -0.01707 -0.01133 D66 -0.38510 0.00000 0.00000 -0.02084 -0.02077 -0.40587 D67 0.91067 -0.00003 0.00000 -0.02972 -0.02984 0.88083 D68 0.92420 -0.00003 0.00000 -0.04522 -0.04531 0.87890 D69 -0.86500 -0.00001 0.00000 -0.01988 -0.01987 -0.88488 D70 2.76783 -0.00001 0.00000 -0.01291 -0.01289 2.75494 D71 0.39948 -0.00003 0.00000 -0.02200 -0.02209 0.37739 D72 0.00864 -0.00003 0.00000 -0.02577 -0.02579 -0.01715 D73 1.19919 0.00002 0.00000 0.00580 0.00574 1.20493 D74 -1.95213 0.00002 0.00000 0.00704 0.00704 -1.94509 D75 0.79275 0.00002 0.00000 0.00980 0.00981 0.80256 D76 -2.35857 0.00002 0.00000 0.01104 0.01110 -2.34747 D77 -0.44802 0.00000 0.00000 0.00747 0.00739 -0.44064 D78 2.68384 0.00001 0.00000 0.00871 0.00868 2.69252 D79 -3.12812 -0.00001 0.00000 0.00246 0.00234 -3.12578 D80 0.00374 0.00000 0.00000 0.00370 0.00363 0.00738 D81 1.27008 0.00002 0.00000 -0.01156 -0.01163 1.25846 D82 -1.88124 0.00002 0.00000 -0.01032 -0.01033 -1.89157 D83 0.73069 0.00001 0.00000 -0.01503 -0.01457 0.71612 D84 -2.42063 0.00001 0.00000 -0.01379 -0.01327 -2.43390 D85 0.08723 0.00000 0.00000 0.03671 0.03677 0.12400 D86 2.63997 -0.00002 0.00000 0.00801 0.00790 2.64788 D87 1.49943 0.00000 0.00000 0.06077 0.06093 1.56036 D88 -2.23101 -0.00002 0.00000 0.03207 0.03206 -2.19895 D89 -2.56302 0.00003 0.00000 0.05927 0.05944 -2.50358 D90 -0.01027 0.00001 0.00000 0.03057 0.03057 0.02030 D91 -0.56378 0.00001 0.00000 0.06868 0.06881 -0.49498 D92 1.98896 -0.00001 0.00000 0.03998 0.03994 2.02890 D93 -1.20529 -0.00001 0.00000 0.00716 0.00715 -1.19814 D94 1.94645 -0.00002 0.00000 0.00736 0.00734 1.95380 D95 -0.80145 -0.00001 0.00000 0.01131 0.01129 -0.79016 D96 2.35029 -0.00001 0.00000 0.01152 0.01149 2.36178 D97 3.12463 0.00001 0.00000 0.00283 0.00292 3.12755 D98 -0.00681 0.00000 0.00000 0.00304 0.00312 -0.00370 D99 0.44082 0.00001 0.00000 0.01014 0.01020 0.45101 D100 -2.69062 0.00000 0.00000 0.01035 0.01040 -2.68023 D101 -1.26533 -0.00001 0.00000 -0.00861 -0.00866 -1.27399 D102 1.88642 -0.00001 0.00000 -0.00840 -0.00847 1.87795 D103 -0.72540 0.00003 0.00000 -0.00597 -0.00613 -0.73153 D104 2.42635 0.00003 0.00000 -0.00577 -0.00593 2.42041 D105 -2.64597 0.00002 0.00000 0.00887 0.00896 -2.63701 D106 -0.11223 0.00000 0.00000 0.03477 0.03478 -0.07745 D107 -0.01028 0.00001 0.00000 0.03060 0.03055 0.02027 D108 2.52346 -0.00001 0.00000 0.05650 0.05636 2.57983 D109 2.20985 0.00001 0.00000 0.03087 0.03087 2.24072 D110 -1.53960 -0.00001 0.00000 0.05677 0.05668 -1.48291 D111 -2.01497 0.00001 0.00000 0.03822 0.03832 -1.97665 D112 0.51877 -0.00001 0.00000 0.06411 0.06413 0.58290 D113 -0.00801 0.00000 0.00000 -0.00179 -0.00167 -0.00969 D114 3.12588 0.00001 0.00000 -0.00081 -0.00065 3.12523 D115 0.00915 0.00000 0.00000 -0.00070 -0.00083 0.00832 D116 -3.12441 -0.00001 0.00000 -0.00054 -0.00067 -3.12508 D117 0.00884 0.00000 0.00000 -0.02467 -0.02465 -0.01582 D118 0.83237 0.00001 0.00000 -0.01966 -0.01967 0.81270 D119 -2.08282 0.00000 0.00000 -0.02584 -0.02595 -2.10877 D120 2.16992 -0.00001 0.00000 -0.02492 -0.02499 2.14493 D121 -0.81823 -0.00001 0.00000 -0.02079 -0.02077 -0.83900 D122 0.00530 0.00000 0.00000 -0.01578 -0.01579 -0.01049 D123 -2.90989 -0.00001 0.00000 -0.02196 -0.02207 -2.93196 D124 1.34285 -0.00002 0.00000 -0.02105 -0.02111 1.32175 D125 2.10096 0.00000 0.00000 -0.02459 -0.02438 2.07658 D126 2.92449 0.00001 0.00000 -0.01957 -0.01939 2.90509 D127 0.00930 0.00001 0.00000 -0.02575 -0.02567 -0.01638 D128 -2.02115 0.00000 0.00000 -0.02484 -0.02471 -2.04586 D129 -2.15144 -0.00001 0.00000 -0.02614 -0.02603 -2.17747 D130 -1.32791 0.00000 0.00000 -0.02112 -0.02104 -1.34895 D131 2.04009 0.00000 0.00000 -0.02730 -0.02732 2.01276 D132 0.00964 -0.00001 0.00000 -0.02639 -0.02636 -0.01672 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.061667 0.001800 NO RMS Displacement 0.015374 0.001200 NO Predicted change in Energy=-2.936598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035740 0.751036 -0.361983 2 1 0 1.477668 1.311228 -1.200034 3 6 0 1.091190 -0.644903 -0.339640 4 1 0 1.575628 -1.195137 -1.160553 5 6 0 0.349551 -1.317575 0.628581 6 1 0 0.226004 -2.411178 0.565658 7 6 0 0.238552 1.394346 0.582051 8 1 0 0.030634 2.472588 0.483669 9 6 0 -1.607443 -0.753426 -0.103145 10 1 0 -2.052581 -1.389543 0.665718 11 6 0 -1.656011 0.655019 -0.149033 12 1 0 -2.154637 1.304972 0.574331 13 6 0 -1.493747 -1.231191 -1.509091 14 6 0 -1.569181 1.047112 -1.583509 15 8 0 -1.577885 2.108386 -2.186280 16 8 0 -1.430783 -2.327341 -2.042167 17 8 0 -1.465791 -0.115985 -2.372196 18 6 0 0.157995 -0.706332 1.974257 19 1 0 1.028578 -1.017975 2.616970 20 1 0 -0.760075 -1.129199 2.460236 21 6 0 0.083654 0.815413 1.946695 22 1 0 0.907302 1.235219 2.589550 23 1 0 -0.881607 1.162380 2.403805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100657 0.000000 3 C 1.397219 2.171657 0.000000 4 H 2.171815 2.508589 1.100607 0.000000 5 C 2.393998 3.395157 1.392827 2.172385 0.000000 6 H 3.393492 4.305884 2.165142 2.506003 1.102357 7 C 1.393039 2.172130 2.394796 3.395565 2.714591 8 H 2.165434 2.505499 3.394314 4.306121 3.806316 9 C 3.052346 3.870900 2.711148 3.383070 2.164142 10 H 3.895635 4.820565 3.383567 4.066566 2.403496 11 C 2.701867 3.369741 3.045199 3.858722 2.918576 12 H 3.370762 4.042530 3.895221 4.814067 3.626521 13 C 3.412240 3.922846 2.897110 3.089311 2.823978 14 C 2.892300 3.082224 3.389351 3.885408 3.763857 15 O 3.464317 3.308255 4.256130 4.680814 4.834839 16 O 4.287559 4.733652 3.477002 3.331312 3.364835 17 O 3.324205 3.474889 3.308956 3.447155 3.707283 18 C 2.890049 3.986003 2.495746 3.475004 1.490354 19 H 3.464623 4.494039 2.980712 3.821038 2.122387 20 H 3.837337 4.935662 3.391317 4.309289 2.149817 21 C 2.498121 3.477214 2.893956 3.990400 2.521461 22 H 2.993740 3.833020 3.485517 4.518469 3.266993 23 H 3.390429 4.309988 3.832061 4.929558 3.288974 6 7 8 9 10 6 H 0.000000 7 C 3.805580 0.000000 8 H 4.888360 1.102504 0.000000 9 C 2.560658 2.913780 3.665353 0.000000 10 H 2.499140 3.606428 4.391922 1.092677 0.000000 11 C 3.668014 2.161124 2.559031 1.410029 2.236363 12 H 4.413309 2.394870 2.479305 2.235038 2.697995 13 C 2.941853 3.777192 4.473567 1.489251 2.251036 14 C 4.449874 2.842204 2.977350 2.331282 3.351117 15 O 5.590496 3.387175 3.138249 3.539815 4.538142 16 O 3.090748 4.850171 5.617376 2.503642 2.932361 17 O 4.094029 3.730075 4.134726 2.361142 3.345922 18 C 2.212527 2.521424 3.513347 2.726644 2.658137 19 H 2.606342 3.253357 4.210807 3.797054 3.665922 20 H 2.491033 3.300472 4.183886 2.725832 2.226801 21 C 3.512609 1.490439 2.211218 3.085921 3.326594 22 H 4.225697 2.121933 2.595066 4.186795 4.399023 23 H 4.168441 2.151128 2.497149 3.237584 3.302186 11 12 13 14 15 11 C 0.000000 12 H 1.092850 0.000000 13 C 2.331067 3.348065 0.000000 14 C 1.489630 2.250671 2.280766 0.000000 15 O 2.503748 2.932420 3.408583 1.220537 0.000000 16 O 3.539655 4.534724 1.220525 3.408292 4.440505 17 O 2.360739 3.343000 1.410467 1.409082 2.234940 18 C 3.106808 3.369482 3.890687 4.326130 5.314696 19 H 4.201987 4.438617 4.840657 5.353220 6.295951 20 H 3.285486 3.380330 4.037850 4.662923 5.721965 21 C 2.728412 2.670767 4.315002 3.904854 4.638316 22 H 3.795661 3.666258 5.352296 4.856210 5.454093 23 H 2.715529 2.233364 4.627597 4.047804 4.737997 16 17 18 19 20 16 O 0.000000 17 O 2.236122 0.000000 18 C 4.613410 4.677270 0.000000 19 H 5.428670 5.650420 1.126107 0.000000 20 H 4.707125 4.987689 1.121536 1.798949 0.000000 21 C 5.299193 4.681998 1.523810 2.168747 2.181082 22 H 6.293749 5.663590 2.170177 2.256622 2.896090 23 H 5.678593 4.978522 2.181139 2.906578 2.295493 21 22 23 21 C 0.000000 22 H 1.126009 0.000000 23 H 1.122971 1.800001 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 0.853595 -0.720443 1.427300 2 1 0 0.362449 -1.290463 2.230605 3 6 0 0.841919 0.676612 1.445226 4 1 0 0.340151 1.217834 2.261708 5 6 0 1.295408 1.353084 0.315314 6 1 0 1.134588 2.439743 0.223116 7 6 0 1.313768 -1.361204 0.279160 8 1 0 1.171434 -2.448085 0.161069 9 6 0 -0.274827 0.704085 -1.025087 10 1 0 0.151283 1.347806 -1.798390 11 6 0 -0.279788 -0.705935 -1.025316 12 1 0 0.134190 -1.350126 -1.805035 13 6 0 -1.464574 1.143537 -0.244542 14 6 0 -1.471236 -1.137218 -0.242090 15 8 0 -1.956561 -2.215564 0.060137 16 8 0 -1.944151 2.224922 0.055948 17 8 0 -2.156635 0.004811 0.217813 18 6 0 2.400160 0.775965 -0.501762 19 1 0 3.372615 1.134671 -0.061560 20 1 0 2.357579 1.182871 -1.546012 21 6 0 2.403307 -0.747545 -0.531850 22 1 0 3.383473 -1.121104 -0.122432 23 1 0 2.344629 -1.112117 -1.592372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571846 0.8574319 0.6504202 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5316458468 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=895364. SCF Done: E(RAM1) = -0.514833803710E-01 A.U. after 18 cycles Convg = 0.5904D-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 0.000094116 -0.000069349 -0.000099955 2 1 0.000002951 0.000013959 0.000003959 3 6 0.000175529 0.000197087 -0.000053373 4 1 -0.000026565 -0.000000023 -0.000021633 5 6 -0.000160635 -0.000081042 0.000095758 6 1 0.000012184 -0.000012693 0.000138491 7 6 -0.000157513 0.000094457 -0.000223763 8 1 0.000092094 -0.000035247 0.000050880 9 6 0.000359038 0.001509760 -0.000967872 10 1 -0.000052277 0.000032503 0.000007254 11 6 -0.000106404 -0.001655845 0.000163261 12 1 -0.000072391 0.000104412 0.000020759 13 6 0.000063315 0.001185598 -0.000181523 14 6 0.000096201 -0.000722400 0.000183334 15 8 -0.000012868 -0.000002797 0.000015422 16 8 -0.000042158 0.000199539 -0.000027091 17 8 -0.000063452 -0.000646082 0.000900700 18 6 0.000291523 0.000628666 0.000055151 19 1 0.000160909 -0.000186743 -0.000197043 20 1 -0.000573256 0.000195369 0.000304246 21 6 -0.000375772 -0.000390749 0.000080549 22 1 0.000114521 -0.000001505 -0.000127611 23 1 0.000180910 -0.000356874 -0.000119898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655845 RMS 0.000403413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001533749 RMS 0.000169856 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 38 39 40 41 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 Eigenvalues --- -0.06899 0.00022 0.00175 0.00306 0.00388 Eigenvalues --- 0.00561 0.00825 0.00850 0.00932 0.01020 Eigenvalues --- 0.01266 0.01340 0.01463 0.01562 0.01828 Eigenvalues --- 0.01836 0.02010 0.02058 0.02163 0.02282 Eigenvalues --- 0.02544 0.02613 0.02886 0.03152 0.03323 Eigenvalues --- 0.04473 0.04528 0.04897 0.04969 0.05370 Eigenvalues --- 0.05797 0.06699 0.08027 0.09371 0.09885 Eigenvalues --- 0.11313 0.11453 0.11615 0.11788 0.15409 Eigenvalues --- 0.19175 0.20310 0.22048 0.23528 0.25528 Eigenvalues --- 0.28468 0.28631 0.28816 0.29511 0.30786 Eigenvalues --- 0.34156 0.35046 0.35545 0.35834 0.39747 Eigenvalues --- 0.41337 0.41510 0.47898 0.53344 0.54894 Eigenvalues --- 0.60612 0.94093 0.955871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43700 0.41766 0.27445 0.20327 0.15901 R17 R22 D24 D35 D118 1 0.14138 0.13928 0.13693 -0.12725 0.12311 RFO step: Lambda0=6.924296104D-08 Lambda=-4.19802264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811745 RMS(Int)= 0.00007862 Iteration 2 RMS(Cart)= 0.00005949 RMS(Int)= 0.00003222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07994 0.00001 0.00000 -0.00004 -0.00004 2.07990 R2 2.64036 -0.00019 0.00000 0.00015 0.00016 2.64052 R3 2.63246 0.00003 0.00000 -0.00017 -0.00016 2.63230 R4 2.07985 0.00000 0.00000 0.00004 0.00004 2.07988 R5 2.63206 0.00016 0.00000 0.00035 0.00035 2.63242 R6 2.08315 -0.00007 0.00000 -0.00004 -0.00001 2.08314 R7 4.08964 0.00003 0.00000 -0.00324 -0.00326 4.08638 R8 2.81636 -0.00004 0.00000 0.00037 0.00043 2.81679 R9 4.83894 0.00006 0.00000 0.00043 0.00044 4.83938 R10 2.08343 -0.00015 0.00000 -0.00032 -0.00031 2.08312 R11 4.08393 0.00001 0.00000 0.00285 0.00286 4.08679 R12 2.81652 0.00006 0.00000 0.00022 0.00027 2.81679 R13 4.83587 0.00007 0.00000 0.00464 0.00467 4.84054 R14 2.06486 0.00012 0.00000 0.00054 0.00056 2.06542 R15 2.66457 -0.00153 0.00000 -0.00337 -0.00345 2.66112 R16 2.81428 -0.00035 0.00000 -0.00019 -0.00019 2.81409 R17 5.15261 -0.00004 0.00000 0.00317 0.00309 5.15570 R18 5.15108 0.00010 0.00000 -0.00251 -0.00253 5.14854 R19 4.25384 -0.00014 0.00000 -0.00067 -0.00069 4.25315 R20 2.06519 0.00011 0.00000 0.00020 0.00020 2.06538 R21 2.81499 -0.00048 0.00000 -0.00075 -0.00076 2.81424 R22 5.15595 -0.00013 0.00000 -0.00156 -0.00160 5.15435 R23 5.13161 -0.00008 0.00000 0.00475 0.00472 5.13633 R24 2.30646 -0.00017 0.00000 0.00009 0.00009 2.30655 R25 2.66540 -0.00134 0.00000 -0.00325 -0.00323 2.66217 R26 2.30648 -0.00001 0.00000 0.00004 0.00004 2.30652 R27 2.66278 -0.00060 0.00000 -0.00027 -0.00024 2.66254 R28 2.12803 0.00006 0.00000 0.00007 0.00007 2.12810 R29 2.11940 0.00035 0.00000 0.00150 0.00162 2.12101 R30 2.87958 -0.00075 0.00000 -0.00221 -0.00217 2.87742 R31 2.12785 0.00001 0.00000 0.00017 0.00017 2.12802 R32 2.12211 -0.00018 0.00000 -0.00088 -0.00084 2.12126 A1 2.09987 0.00007 0.00000 0.00021 0.00021 2.10009 A2 2.10682 0.00005 0.00000 0.00030 0.00031 2.10713 A3 2.06378 -0.00013 0.00000 -0.00045 -0.00046 2.06332 A4 2.10020 0.00003 0.00000 -0.00011 -0.00011 2.10009 A5 2.06292 -0.00008 0.00000 0.00030 0.00029 2.06320 A6 2.10763 0.00004 0.00000 -0.00039 -0.00038 2.10725 A7 2.09338 0.00001 0.00000 0.00070 0.00068 2.09406 A8 1.69166 -0.00001 0.00000 -0.00306 -0.00305 1.68860 A9 2.09212 0.00003 0.00000 0.00053 0.00056 2.09268 A10 2.03086 -0.00004 0.00000 -0.00174 -0.00174 2.02913 A11 2.09334 -0.00001 0.00000 0.00062 0.00060 2.09394 A12 1.68549 0.00003 0.00000 0.00226 0.00226 1.68776 A13 2.09506 0.00003 0.00000 -0.00139 -0.00137 2.09369 A14 2.02861 -0.00004 0.00000 0.00007 0.00008 2.02869 A15 1.54951 -0.00003 0.00000 -0.00282 -0.00282 1.54669 A16 1.87815 0.00010 0.00000 0.00025 0.00020 1.87835 A17 1.73811 -0.00004 0.00000 0.00626 0.00631 1.74442 A18 0.88278 0.00010 0.00000 0.00167 0.00171 0.88448 A19 1.29846 -0.00002 0.00000 -0.00778 -0.00775 1.29071 A20 2.31832 0.00008 0.00000 0.00038 0.00026 2.31858 A21 1.55502 0.00001 0.00000 0.01116 0.01118 1.56620 A22 0.86136 -0.00003 0.00000 -0.00078 -0.00076 0.86059 A23 0.97949 0.00008 0.00000 0.00226 0.00229 0.98178 A24 2.20232 -0.00007 0.00000 -0.00086 -0.00085 2.20147 A25 2.10439 0.00007 0.00000 -0.00080 -0.00083 2.10355 A26 1.30541 -0.00003 0.00000 0.00463 0.00462 1.31004 A27 0.90799 -0.00006 0.00000 0.00712 0.00719 0.91518 A28 1.86748 -0.00002 0.00000 0.00016 0.00019 1.86767 A29 1.60065 0.00007 0.00000 -0.00688 -0.00689 1.59376 A30 1.75078 -0.00003 0.00000 -0.01434 -0.01436 1.73642 A31 2.31228 -0.00005 0.00000 0.00513 0.00515 2.31742 A32 2.53193 0.00009 0.00000 0.01428 0.01427 2.54620 A33 1.87603 0.00014 0.00000 0.00093 0.00086 1.87689 A34 1.54340 -0.00003 0.00000 0.00254 0.00254 1.54595 A35 1.75648 -0.00009 0.00000 -0.00888 -0.00883 1.74765 A36 0.88674 0.00004 0.00000 -0.00058 -0.00055 0.88619 A37 2.31680 0.00009 0.00000 0.00035 0.00022 2.31702 A38 1.28143 -0.00004 0.00000 0.00649 0.00650 1.28794 A39 1.58352 -0.00003 0.00000 -0.01217 -0.01214 1.57138 A40 0.86070 -0.00002 0.00000 -0.00019 -0.00017 0.86052 A41 0.98473 0.00003 0.00000 -0.00113 -0.00111 0.98362 A42 2.19968 0.00001 0.00000 0.00234 0.00236 2.20203 A43 1.86738 -0.00002 0.00000 -0.00004 -0.00001 1.86736 A44 1.58256 0.00008 0.00000 0.00727 0.00723 1.58979 A45 1.71753 -0.00002 0.00000 0.01220 0.01218 1.72971 A46 2.10302 0.00000 0.00000 -0.00004 -0.00009 2.10293 A47 1.31557 0.00000 0.00000 -0.00343 -0.00343 1.31214 A48 0.92322 0.00005 0.00000 -0.00516 -0.00513 0.91809 A49 2.32820 -0.00006 0.00000 -0.00769 -0.00767 2.32053 A50 2.56712 0.00001 0.00000 -0.01369 -0.01368 2.55344 A51 2.35235 0.00003 0.00000 -0.00026 -0.00024 2.35211 A52 1.90240 0.00018 0.00000 0.00032 0.00029 1.90269 A53 2.02841 -0.00022 0.00000 -0.00006 -0.00005 2.02836 A54 2.35185 -0.00004 0.00000 0.00018 0.00019 2.35204 A55 1.90287 0.00005 0.00000 -0.00013 -0.00016 1.90271 A56 2.02843 -0.00001 0.00000 -0.00005 -0.00003 2.02839 A57 1.88460 -0.00020 0.00000 -0.00030 -0.00029 1.88430 A58 1.87807 -0.00015 0.00000 -0.00353 -0.00352 1.87455 A59 1.91966 0.00018 0.00000 0.00218 0.00217 1.92182 A60 1.98178 0.00000 0.00000 0.00011 0.00007 1.98185 A61 2.76690 -0.00013 0.00000 -0.00734 -0.00734 2.75955 A62 1.54267 -0.00010 0.00000 0.00489 0.00484 1.54751 A63 1.85583 0.00009 0.00000 0.00256 0.00251 1.85833 A64 1.90118 0.00021 0.00000 0.00286 0.00293 1.90411 A65 1.92243 -0.00031 0.00000 -0.00394 -0.00392 1.91851 A66 1.98165 0.00006 0.00000 0.00070 0.00066 1.98231 A67 1.87747 -0.00009 0.00000 -0.00202 -0.00200 1.87547 A68 1.91986 0.00013 0.00000 0.00126 0.00126 1.92112 A69 1.55709 -0.00006 0.00000 -0.00492 -0.00497 1.55212 A70 2.75671 -0.00004 0.00000 0.00168 0.00168 2.75838 A71 1.90319 0.00009 0.00000 0.00101 0.00105 1.90424 A72 1.92104 -0.00023 0.00000 -0.00263 -0.00262 1.91842 A73 1.85580 0.00005 0.00000 0.00179 0.00176 1.85756 D1 -0.00179 -0.00002 0.00000 0.00102 0.00102 -0.00078 D2 -2.97586 0.00005 0.00000 0.00238 0.00240 -2.97345 D3 2.97039 -0.00007 0.00000 0.00150 0.00148 2.97187 D4 -0.00367 0.00001 0.00000 0.00286 0.00286 -0.00081 D5 0.01861 -0.00005 0.00000 -0.00077 -0.00076 0.01785 D6 1.81932 0.00007 0.00000 0.00230 0.00232 1.82164 D7 -2.72598 0.00001 0.00000 0.00121 0.00120 -2.72478 D8 -2.95287 0.00000 0.00000 -0.00125 -0.00121 -2.95409 D9 -1.15217 0.00011 0.00000 0.00183 0.00187 -1.15030 D10 0.58572 0.00005 0.00000 0.00074 0.00075 0.58647 D11 2.95157 -0.00006 0.00000 0.00214 0.00210 2.95368 D12 1.14835 -0.00011 0.00000 0.00157 0.00152 1.14987 D13 -0.58839 -0.00009 0.00000 0.00031 0.00030 -0.58809 D14 -0.02175 0.00001 0.00000 0.00348 0.00347 -0.01828 D15 -1.82497 -0.00003 0.00000 0.00291 0.00288 -1.82209 D16 2.72148 -0.00001 0.00000 0.00165 0.00167 2.72314 D17 3.06788 -0.00001 0.00000 -0.01418 -0.01418 3.05370 D18 -0.98492 -0.00007 0.00000 -0.01613 -0.01613 -1.00105 D19 0.95916 -0.00007 0.00000 -0.01333 -0.01328 0.94588 D20 -2.53793 0.00002 0.00000 0.00268 0.00266 -2.53527 D21 -1.53221 -0.00004 0.00000 -0.00869 -0.00875 -1.54096 D22 2.73642 -0.00016 0.00000 -0.01090 -0.01090 2.72551 D23 0.57326 0.00011 0.00000 -0.00747 -0.00747 0.56579 D24 1.22482 -0.00005 0.00000 -0.00993 -0.00997 1.21485 D25 -0.78973 -0.00017 0.00000 -0.01215 -0.01213 -0.80186 D26 -2.95289 0.00010 0.00000 -0.00872 -0.00869 -2.96159 D27 1.02317 0.00007 0.00000 -0.01581 -0.01582 1.00735 D28 -3.03525 0.00009 0.00000 -0.01216 -0.01216 -3.04740 D29 -0.92767 0.00008 0.00000 -0.01239 -0.01244 -0.94011 D30 2.53482 -0.00006 0.00000 -0.00043 -0.00042 2.53440 D31 -0.54961 -0.00011 0.00000 -0.00811 -0.00812 -0.55773 D32 1.55789 -0.00002 0.00000 -0.00780 -0.00778 1.55012 D33 -2.71100 0.00006 0.00000 -0.00614 -0.00614 -2.71713 D34 2.97479 -0.00006 0.00000 -0.00633 -0.00636 2.96842 D35 -1.20090 0.00003 0.00000 -0.00602 -0.00602 -1.20692 D36 0.81340 0.00011 0.00000 -0.00436 -0.00438 0.80902 D37 -0.02197 0.00004 0.00000 0.01837 0.01838 -0.00360 D38 -0.02390 -0.00001 0.00000 0.02671 0.02672 0.00282 D39 -1.78767 -0.00004 0.00000 0.01317 0.01321 -1.77446 D40 1.85214 -0.00001 0.00000 0.00872 0.00876 1.86090 D41 -0.52540 0.00002 0.00000 0.01387 0.01389 -0.51151 D42 -0.91995 0.00001 0.00000 0.01555 0.01559 -0.90436 D43 -0.04155 0.00009 0.00000 0.02800 0.02800 -0.01355 D44 -0.04348 0.00004 0.00000 0.03634 0.03634 -0.00714 D45 -1.80725 0.00001 0.00000 0.02280 0.02284 -1.78442 D46 1.83256 0.00004 0.00000 0.01835 0.01838 1.85095 D47 -0.54498 0.00007 0.00000 0.02350 0.02351 -0.52147 D48 -0.93952 0.00007 0.00000 0.02518 0.02521 -0.91432 D49 1.75479 0.00006 0.00000 0.01442 0.01439 1.76917 D50 1.75286 0.00001 0.00000 0.02276 0.02273 1.77559 D51 -0.01092 -0.00002 0.00000 0.00923 0.00923 -0.00169 D52 -2.65429 0.00000 0.00000 0.00477 0.00477 -2.64951 D53 1.25135 0.00004 0.00000 0.00993 0.00990 1.26126 D54 0.85681 0.00003 0.00000 0.01161 0.01160 0.86841 D55 -1.87629 0.00005 0.00000 0.01114 0.01110 -1.86520 D56 -1.87822 0.00000 0.00000 0.01948 0.01944 -1.85878 D57 2.64119 -0.00003 0.00000 0.00594 0.00594 2.64713 D58 -0.00218 0.00000 0.00000 0.00149 0.00149 -0.00070 D59 -2.37973 0.00003 0.00000 0.00664 0.00661 -2.37311 D60 -2.77427 0.00003 0.00000 0.00832 0.00831 -2.76596 D61 0.49210 0.00003 0.00000 0.01365 0.01363 0.50573 D62 0.49017 -0.00002 0.00000 0.02198 0.02198 0.51215 D63 -1.27360 -0.00005 0.00000 0.00845 0.00847 -1.26513 D64 2.36621 -0.00003 0.00000 0.00400 0.00402 2.37023 D65 -0.01133 0.00001 0.00000 0.00915 0.00915 -0.00218 D66 -0.40587 0.00000 0.00000 0.01083 0.01084 -0.39503 D67 0.88083 0.00014 0.00000 0.01638 0.01633 0.89716 D68 0.87890 0.00009 0.00000 0.02472 0.02468 0.90357 D69 -0.88488 0.00006 0.00000 0.01118 0.01117 -0.87370 D70 2.75494 0.00008 0.00000 0.00673 0.00672 2.76166 D71 0.37739 0.00012 0.00000 0.01188 0.01185 0.38924 D72 -0.01715 0.00011 0.00000 0.01356 0.01354 -0.00360 D73 1.20493 -0.00003 0.00000 -0.00321 -0.00322 1.20171 D74 -1.94509 -0.00006 0.00000 -0.00426 -0.00426 -1.94936 D75 0.80256 -0.00003 0.00000 -0.00550 -0.00549 0.79706 D76 -2.34747 -0.00006 0.00000 -0.00655 -0.00653 -2.35400 D77 -0.44064 0.00001 0.00000 -0.00350 -0.00353 -0.44417 D78 2.69252 -0.00002 0.00000 -0.00456 -0.00457 2.68796 D79 -3.12578 0.00006 0.00000 -0.00040 -0.00043 -3.12622 D80 0.00738 0.00003 0.00000 -0.00145 -0.00147 0.00591 D81 1.25846 0.00000 0.00000 0.00646 0.00644 1.26489 D82 -1.89157 -0.00003 0.00000 0.00541 0.00540 -1.88617 D83 0.71612 -0.00001 0.00000 0.00812 0.00825 0.72437 D84 -2.43390 -0.00004 0.00000 0.00707 0.00721 -2.42669 D85 0.12400 0.00005 0.00000 -0.01098 -0.01097 0.11303 D86 2.64788 0.00008 0.00000 -0.00286 -0.00289 2.64499 D87 1.56036 0.00004 0.00000 -0.02502 -0.02498 1.53538 D88 -2.19895 0.00008 0.00000 -0.01690 -0.01690 -2.21585 D89 -2.50358 -0.00004 0.00000 -0.02451 -0.02447 -2.52805 D90 0.02030 -0.00001 0.00000 -0.01639 -0.01639 0.00391 D91 -0.49498 -0.00001 0.00000 -0.02896 -0.02893 -0.52391 D92 2.02890 0.00002 0.00000 -0.02084 -0.02085 2.00805 D93 -1.19814 0.00008 0.00000 -0.00380 -0.00381 -1.20195 D94 1.95380 0.00009 0.00000 -0.00366 -0.00367 1.95013 D95 -0.79016 0.00005 0.00000 -0.00630 -0.00630 -0.79647 D96 2.36178 0.00006 0.00000 -0.00615 -0.00616 2.35562 D97 3.12755 -0.00003 0.00000 -0.00120 -0.00117 3.12637 D98 -0.00370 -0.00002 0.00000 -0.00105 -0.00103 -0.00473 D99 0.45101 -0.00001 0.00000 -0.00618 -0.00616 0.44486 D100 -2.68023 0.00000 0.00000 -0.00603 -0.00602 -2.68625 D101 -1.27399 0.00004 0.00000 0.00494 0.00492 -1.26907 D102 1.87795 0.00004 0.00000 0.00509 0.00506 1.88301 D103 -0.73153 -0.00011 0.00000 0.00343 0.00340 -0.72813 D104 2.42041 -0.00010 0.00000 0.00358 0.00354 2.42395 D105 -2.63701 -0.00007 0.00000 -0.00411 -0.00409 -2.64110 D106 -0.07745 -0.00006 0.00000 -0.01521 -0.01520 -0.09266 D107 0.02027 -0.00001 0.00000 -0.01634 -0.01636 0.00391 D108 2.57983 0.00000 0.00000 -0.02744 -0.02748 2.55235 D109 2.24072 -0.00003 0.00000 -0.01557 -0.01557 2.22514 D110 -1.48291 -0.00002 0.00000 -0.02667 -0.02669 -1.50960 D111 -1.97665 -0.00004 0.00000 -0.02047 -0.02044 -1.99710 D112 0.58290 -0.00003 0.00000 -0.03157 -0.03156 0.55134 D113 -0.00969 -0.00004 0.00000 0.00079 0.00082 -0.00886 D114 3.12523 -0.00006 0.00000 -0.00004 0.00000 3.12523 D115 0.00832 0.00004 0.00000 0.00014 0.00010 0.00843 D116 -3.12508 0.00004 0.00000 0.00025 0.00021 -3.12486 D117 -0.01582 -0.00002 0.00000 0.01052 0.01053 -0.00529 D118 0.81270 -0.00002 0.00000 0.00900 0.00899 0.82169 D119 -2.10877 0.00000 0.00000 0.01192 0.01190 -2.09687 D120 2.14493 0.00002 0.00000 0.01067 0.01065 2.15558 D121 -0.83900 0.00002 0.00000 0.01000 0.01000 -0.82900 D122 -0.01049 0.00001 0.00000 0.00847 0.00847 -0.00202 D123 -2.93196 0.00003 0.00000 0.01140 0.01138 -2.92058 D124 1.32175 0.00005 0.00000 0.01014 0.01013 1.33187 D125 2.07658 -0.00006 0.00000 0.00811 0.00815 2.08473 D126 2.90509 -0.00007 0.00000 0.00659 0.00662 2.91171 D127 -0.01638 -0.00005 0.00000 0.00951 0.00953 -0.00685 D128 -2.04586 -0.00003 0.00000 0.00826 0.00828 -2.03758 D129 -2.17747 -0.00002 0.00000 0.01062 0.01065 -2.16682 D130 -1.34895 -0.00002 0.00000 0.00910 0.00912 -1.33984 D131 2.01276 0.00000 0.00000 0.01202 0.01202 2.02479 D132 -0.01672 0.00002 0.00000 0.01077 0.01078 -0.00594 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.033481 0.001800 NO RMS Displacement 0.008116 0.001200 NO Predicted change in Energy=-2.143920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034754 0.745195 -0.366047 2 1 0 1.475571 1.301055 -1.207531 3 6 0 1.090714 -0.650661 -0.335986 4 1 0 1.575398 -1.205152 -1.153912 5 6 0 0.348015 -1.318755 0.634858 6 1 0 0.226421 -2.412965 0.579237 7 6 0 0.238611 1.392901 0.575737 8 1 0 0.030481 2.470551 0.473223 9 6 0 -1.603944 -0.759287 -0.108713 10 1 0 -2.049724 -1.403559 0.653379 11 6 0 -1.659897 0.647380 -0.143191 12 1 0 -2.157974 1.291149 0.586212 13 6 0 -1.485590 -1.225226 -1.518136 14 6 0 -1.575142 1.051362 -1.574072 15 8 0 -1.590445 2.117249 -2.168563 16 8 0 -1.415620 -2.316922 -2.059525 17 8 0 -1.464229 -0.104737 -2.371745 18 6 0 0.153443 -0.700960 1.977357 19 1 0 1.019909 -1.018242 2.622935 20 1 0 -0.771684 -1.112861 2.461343 21 6 0 0.088076 0.819923 1.943533 22 1 0 0.918441 1.238738 2.578503 23 1 0 -0.872830 1.171739 2.404994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100634 0.000000 3 C 1.397302 2.171843 0.000000 4 H 2.171839 2.508768 1.100628 0.000000 5 C 2.394434 3.395465 1.393014 2.172342 0.000000 6 H 3.394252 4.306607 2.165722 2.506463 1.102350 7 C 1.392954 2.172222 2.394465 3.395374 2.714506 8 H 2.165592 2.506180 3.394242 4.306406 3.806021 9 C 3.048346 3.864689 2.706406 3.376307 2.162417 10 H 3.894917 4.817222 3.377581 4.055512 2.399310 11 C 2.705619 3.375095 3.047612 3.862714 2.915949 12 H 3.376147 4.052191 3.895517 4.816390 3.618556 13 C 3.400294 3.904746 2.892221 3.082646 2.829530 14 C 2.892165 3.082782 3.396547 3.897986 3.767674 15 O 3.467458 3.315148 4.267116 4.700046 4.839723 16 O 4.271857 4.708995 3.468244 3.316979 3.371415 17 O 3.315136 3.460357 3.312111 3.454470 3.714530 18 C 2.891300 3.987430 2.496510 3.475775 1.490581 19 H 3.470439 4.501026 2.982506 3.822052 2.119953 20 H 3.835326 4.933333 3.392227 4.311308 2.152247 21 C 2.497187 3.476469 2.892077 3.988386 2.520743 22 H 2.987890 3.827314 3.477608 4.509448 3.262502 23 H 3.391088 4.310689 3.832704 4.930440 3.290351 6 7 8 9 10 6 H 0.000000 7 C 3.805887 0.000000 8 H 4.888596 1.102342 0.000000 9 C 2.560891 2.914686 3.666313 0.000000 10 H 2.491031 3.614235 4.400959 1.092974 0.000000 11 C 3.666853 2.162635 2.561503 1.408201 2.234467 12 H 4.405207 2.398767 2.488592 2.234762 2.697718 13 C 2.956464 3.769849 4.463490 1.489153 2.250672 14 C 4.459141 2.833378 2.963704 2.329497 3.348643 15 O 5.601272 3.376582 3.119496 3.538025 4.535458 16 O 3.109435 4.841887 5.605883 2.503469 2.931922 17 O 4.110293 3.718902 4.118265 2.359930 3.343818 18 C 2.211567 2.521120 3.512268 2.728278 2.664678 19 H 2.598380 3.258075 4.215674 3.796520 3.667461 20 H 2.495758 3.294700 4.175756 2.724493 2.233076 21 C 3.511696 1.490581 2.211268 3.093308 3.343436 22 H 4.220296 2.120615 2.595774 4.192334 4.415636 23 H 4.170353 2.151835 2.496923 3.253016 3.329474 11 12 13 14 15 11 C 0.000000 12 H 1.092954 0.000000 13 C 2.329701 3.348510 0.000000 14 C 1.489230 2.250337 2.279035 0.000000 15 O 2.503491 2.931435 3.406785 1.220560 0.000000 16 O 3.538233 4.535327 1.220574 3.406825 4.438956 17 O 2.360173 3.343544 1.408759 1.408953 2.234823 18 C 3.098862 3.353570 3.896120 4.321029 5.307740 19 H 4.196082 4.424982 4.844464 5.350927 6.293147 20 H 3.266645 3.349206 4.044569 4.649084 5.704385 21 C 2.727563 2.666293 4.317663 3.897872 4.627075 22 H 3.795412 3.665555 5.350975 4.847365 5.440673 23 H 2.718028 2.230206 4.638088 4.042363 4.725080 16 17 18 19 20 16 O 0.000000 17 O 2.234639 0.000000 18 C 4.622738 4.678358 0.000000 19 H 5.435421 5.652633 1.126144 0.000000 20 H 4.722569 4.985446 1.122392 1.801352 0.000000 21 C 5.303336 4.678277 1.522663 2.169965 2.177835 22 H 6.293001 5.655705 2.170030 2.259696 2.898321 23 H 5.691863 4.979596 2.177869 2.902753 2.287532 21 22 23 21 C 0.000000 22 H 1.126099 0.000000 23 H 1.122524 1.800901 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 0.846915 -0.702231 1.434696 2 1 0 0.350508 -1.260075 2.243266 3 6 0 0.845048 0.695067 1.437192 4 1 0 0.346532 1.248687 2.247357 5 6 0 1.302420 1.356257 0.299595 6 1 0 1.151148 2.443255 0.196027 7 6 0 1.305077 -1.358243 0.294495 8 1 0 1.156864 -2.445330 0.187568 9 6 0 -0.276521 0.703454 -1.025864 10 1 0 0.144737 1.347553 -1.801924 11 6 0 -0.278073 -0.704747 -1.025948 12 1 0 0.140269 -1.350161 -1.802465 13 6 0 -1.466048 1.140344 -0.243732 14 6 0 -1.468189 -1.138690 -0.242927 15 8 0 -1.951671 -2.218064 0.058675 16 8 0 -1.947226 2.220889 0.057415 17 8 0 -2.155379 0.001757 0.217832 18 6 0 2.402420 0.763109 -0.512815 19 1 0 3.375648 1.129180 -0.080357 20 1 0 2.356435 1.149767 -1.565500 21 6 0 2.401375 -0.759541 -0.518843 22 1 0 3.376942 -1.130462 -0.096013 23 1 0 2.348593 -1.137735 -1.574421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579764 0.8580297 0.6509179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6261277845 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=895364. SCF Done: E(RAM1) = -0.515039360552E-01 A.U. after 14 cycles Convg = 0.3777D-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 0.000004814 0.000027851 0.000027873 2 1 0.000003675 -0.000000631 0.000001536 3 6 -0.000019486 -0.000042921 0.000020871 4 1 0.000002842 -0.000001502 0.000002368 5 6 0.000069865 -0.000007008 0.000023328 6 1 -0.000005851 -0.000006580 -0.000009017 7 6 0.000059310 0.000005463 0.000021323 8 1 -0.000014466 0.000013619 -0.000017527 9 6 -0.000142313 -0.000240964 0.000103136 10 1 0.000016344 -0.000006759 -0.000024540 11 6 -0.000087150 0.000182921 0.000019021 12 1 0.000011470 -0.000005797 0.000005915 13 6 0.000060307 -0.000144285 0.000025926 14 6 -0.000014984 0.000102731 -0.000037267 15 8 0.000002256 -0.000001600 -0.000004392 16 8 -0.000027051 -0.000044647 0.000003032 17 8 0.000019239 0.000129485 -0.000124800 18 6 0.000069807 -0.000146351 -0.000093663 19 1 -0.000042139 0.000011504 0.000061252 20 1 0.000018927 -0.000061273 -0.000006998 21 6 -0.000037496 0.000223178 0.000006900 22 1 0.000017716 -0.000027147 0.000002918 23 1 0.000034364 0.000040712 -0.000007194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240964 RMS 0.000067989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240357 RMS 0.000028684 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Eigenvalues --- -0.06915 -0.00005 0.00174 0.00313 0.00393 Eigenvalues --- 0.00567 0.00798 0.00851 0.00936 0.01029 Eigenvalues --- 0.01264 0.01348 0.01467 0.01567 0.01817 Eigenvalues --- 0.01834 0.02009 0.02052 0.02170 0.02267 Eigenvalues --- 0.02567 0.02621 0.02888 0.03157 0.03327 Eigenvalues --- 0.04484 0.04551 0.04912 0.04973 0.05386 Eigenvalues --- 0.05820 0.06705 0.08042 0.09376 0.09897 Eigenvalues --- 0.11317 0.11453 0.11616 0.11802 0.15433 Eigenvalues --- 0.19186 0.20333 0.22105 0.23595 0.25529 Eigenvalues --- 0.28426 0.28635 0.28851 0.29539 0.30853 Eigenvalues --- 0.34284 0.35072 0.35562 0.35835 0.39758 Eigenvalues --- 0.41337 0.41517 0.48024 0.53429 0.54897 Eigenvalues --- 0.60644 0.94121 0.956131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43394 0.42105 0.27107 0.20814 0.15643 R22 R17 D24 D118 D35 1 0.13923 0.13918 0.13578 0.12528 -0.12457 RFO step: Lambda0=1.072305349D-07 Lambda=-6.82304494D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.01327211 RMS(Int)= 0.00021562 Iteration 2 RMS(Cart)= 0.00017502 RMS(Int)= 0.00009098 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00003 -0.00003 2.07987 R2 2.64052 0.00006 0.00000 -0.00073 -0.00070 2.63981 R3 2.63230 0.00000 0.00000 0.00060 0.00060 2.63290 R4 2.07988 0.00000 0.00000 0.00004 0.00004 2.07992 R5 2.63242 -0.00002 0.00000 0.00019 0.00023 2.63264 R6 2.08314 0.00001 0.00000 0.00009 0.00009 2.08323 R7 4.08638 0.00004 0.00000 -0.00199 -0.00190 4.08448 R8 2.81679 -0.00002 0.00000 -0.00092 -0.00085 2.81594 R9 4.83938 0.00002 0.00000 -0.00113 -0.00103 4.83835 R10 2.08312 0.00002 0.00000 0.00014 0.00018 2.08330 R11 4.08679 0.00003 0.00000 0.00050 0.00052 4.08731 R12 2.81679 -0.00002 0.00000 -0.00091 -0.00085 2.81594 R13 4.84054 0.00001 0.00000 -0.00395 -0.00397 4.83657 R14 2.06542 -0.00003 0.00000 -0.00035 -0.00031 2.06511 R15 2.66112 0.00024 0.00000 0.00279 0.00256 2.66368 R16 2.81409 0.00006 0.00000 0.00115 0.00117 2.81526 R17 5.15570 0.00002 0.00000 -0.00553 -0.00562 5.15007 R18 5.14854 0.00000 0.00000 -0.03378 -0.03388 5.11466 R19 4.25315 0.00002 0.00000 -0.00178 -0.00183 4.25133 R20 2.06538 0.00000 0.00000 -0.00040 -0.00040 2.06499 R21 2.81424 0.00008 0.00000 -0.00047 -0.00049 2.81374 R22 5.15435 0.00002 0.00000 0.00214 0.00201 5.15635 R23 5.13633 0.00000 0.00000 0.03186 0.03175 5.16808 R24 2.30655 0.00004 0.00000 -0.00007 -0.00007 2.30648 R25 2.66217 0.00021 0.00000 0.00163 0.00170 2.66387 R26 2.30652 0.00000 0.00000 0.00000 0.00000 2.30653 R27 2.66254 0.00006 0.00000 0.00000 0.00008 2.66261 R28 2.12810 0.00000 0.00000 -0.00032 -0.00032 2.12779 R29 2.12101 0.00001 0.00000 -0.00011 0.00003 2.12104 R30 2.87742 0.00021 0.00000 0.00287 0.00298 2.88039 R31 2.12802 0.00000 0.00000 0.00012 0.00012 2.12813 R32 2.12126 -0.00001 0.00000 -0.00083 -0.00055 2.12071 A1 2.10009 -0.00001 0.00000 0.00000 0.00004 2.10013 A2 2.10713 -0.00001 0.00000 0.00016 0.00020 2.10733 A3 2.06332 0.00002 0.00000 -0.00012 -0.00020 2.06312 A4 2.10009 -0.00001 0.00000 0.00015 0.00017 2.10026 A5 2.06320 0.00002 0.00000 0.00047 0.00043 2.06364 A6 2.10725 -0.00001 0.00000 -0.00057 -0.00055 2.10670 A7 2.09406 0.00001 0.00000 -0.00067 -0.00068 2.09337 A8 1.68860 0.00001 0.00000 -0.00022 -0.00019 1.68841 A9 2.09268 -0.00001 0.00000 0.00181 0.00186 2.09454 A10 2.02913 0.00001 0.00000 -0.00061 -0.00063 2.02850 A11 2.09394 0.00001 0.00000 -0.00020 -0.00019 2.09375 A12 1.68776 0.00001 0.00000 0.00496 0.00504 1.69279 A13 2.09369 -0.00001 0.00000 -0.00376 -0.00372 2.08998 A14 2.02869 0.00000 0.00000 0.00257 0.00254 2.03122 A15 1.54669 0.00000 0.00000 -0.00118 -0.00119 1.54550 A16 1.87835 -0.00001 0.00000 -0.00359 -0.00368 1.87467 A17 1.74442 0.00001 0.00000 0.00959 0.00970 1.75412 A18 0.88448 -0.00001 0.00000 0.00418 0.00422 0.88871 A19 1.29071 0.00000 0.00000 -0.00756 -0.00752 1.28319 A20 2.31858 -0.00001 0.00000 -0.00331 -0.00350 2.31508 A21 1.56620 0.00000 0.00000 0.01510 0.01518 1.58137 A22 0.86059 0.00000 0.00000 0.00034 0.00035 0.86094 A23 0.98178 -0.00002 0.00000 0.00473 0.00476 0.98654 A24 2.20147 0.00002 0.00000 0.00126 0.00127 2.20274 A25 2.10355 -0.00001 0.00000 -0.00216 -0.00224 2.10132 A26 1.31004 0.00001 0.00000 0.00747 0.00745 1.31748 A27 0.91518 0.00000 0.00000 0.00958 0.00971 0.92489 A28 1.86767 -0.00001 0.00000 -0.00114 -0.00108 1.86659 A29 1.59376 0.00000 0.00000 -0.01134 -0.01139 1.58237 A30 1.73642 0.00001 0.00000 -0.01874 -0.01882 1.71760 A31 2.31742 0.00000 0.00000 0.00917 0.00922 2.32665 A32 2.54620 -0.00001 0.00000 0.02055 0.02058 2.56678 A33 1.87689 -0.00002 0.00000 0.00316 0.00306 1.87995 A34 1.54595 0.00000 0.00000 0.00283 0.00282 1.54876 A35 1.74765 0.00001 0.00000 -0.00891 -0.00881 1.73884 A36 0.88619 -0.00001 0.00000 -0.00504 -0.00498 0.88121 A37 2.31702 -0.00001 0.00000 0.00363 0.00342 2.32044 A38 1.28794 0.00001 0.00000 0.00980 0.00983 1.29776 A39 1.57138 0.00000 0.00000 -0.01567 -0.01559 1.55578 A40 0.86052 0.00000 0.00000 0.00064 0.00067 0.86119 A41 0.98362 -0.00001 0.00000 -0.00534 -0.00528 0.97834 A42 2.20203 0.00000 0.00000 -0.00224 -0.00221 2.19982 A43 1.86736 0.00000 0.00000 0.00074 0.00082 1.86818 A44 1.58979 0.00000 0.00000 0.01142 0.01136 1.60116 A45 1.72971 0.00001 0.00000 0.02090 0.02078 1.75049 A46 2.10293 0.00000 0.00000 0.00259 0.00250 2.10543 A47 1.31214 0.00000 0.00000 -0.00688 -0.00688 1.30526 A48 0.91809 0.00000 0.00000 -0.01009 -0.00985 0.90824 A49 2.32053 0.00000 0.00000 -0.00835 -0.00831 2.31222 A50 2.55344 -0.00001 0.00000 -0.02179 -0.02175 2.53169 A51 2.35211 -0.00002 0.00000 -0.00044 -0.00040 2.35171 A52 1.90269 -0.00002 0.00000 0.00001 -0.00008 1.90261 A53 2.02836 0.00004 0.00000 0.00041 0.00045 2.02881 A54 2.35204 0.00001 0.00000 0.00036 0.00040 2.35244 A55 1.90271 0.00000 0.00000 0.00000 -0.00009 1.90262 A56 2.02839 0.00000 0.00000 -0.00034 -0.00030 2.02810 A57 1.88430 0.00003 0.00000 0.00038 0.00040 1.88470 A58 1.87455 0.00002 0.00000 0.00534 0.00552 1.88007 A59 1.92182 -0.00003 0.00000 -0.00292 -0.00294 1.91888 A60 1.98185 0.00000 0.00000 0.00091 0.00072 1.98257 A61 2.75955 0.00003 0.00000 -0.00055 -0.00078 2.75877 A62 1.54751 0.00001 0.00000 0.01320 0.01308 1.56059 A63 1.85833 -0.00001 0.00000 -0.00354 -0.00360 1.85473 A64 1.90411 -0.00003 0.00000 -0.00255 -0.00258 1.90154 A65 1.91851 0.00004 0.00000 0.00250 0.00262 1.92113 A66 1.98231 -0.00002 0.00000 -0.00148 -0.00165 1.98066 A67 1.87547 0.00001 0.00000 0.00017 0.00030 1.87578 A68 1.92112 -0.00001 0.00000 0.00098 0.00096 1.92208 A69 1.55212 0.00000 0.00000 -0.01318 -0.01326 1.53885 A70 2.75838 0.00002 0.00000 0.00744 0.00705 2.76543 A71 1.90424 -0.00002 0.00000 -0.00337 -0.00318 1.90107 A72 1.91842 0.00004 0.00000 0.00262 0.00273 1.92115 A73 1.85756 -0.00001 0.00000 0.00113 0.00086 1.85842 D1 -0.00078 0.00000 0.00000 0.00447 0.00447 0.00370 D2 -2.97345 0.00000 0.00000 0.00418 0.00421 -2.96924 D3 2.97187 0.00000 0.00000 0.00479 0.00475 2.97662 D4 -0.00081 0.00000 0.00000 0.00450 0.00449 0.00368 D5 0.01785 0.00001 0.00000 0.00355 0.00358 0.02143 D6 1.82164 -0.00001 0.00000 0.00354 0.00357 1.82521 D7 -2.72478 0.00000 0.00000 0.00693 0.00690 -2.71788 D8 -2.95409 0.00001 0.00000 0.00325 0.00332 -2.95077 D9 -1.15030 -0.00001 0.00000 0.00323 0.00331 -1.14698 D10 0.58647 0.00000 0.00000 0.00662 0.00664 0.59311 D11 2.95368 0.00000 0.00000 0.00079 0.00075 2.95443 D12 1.14987 0.00001 0.00000 0.00069 0.00062 1.15048 D13 -0.58809 0.00001 0.00000 0.00217 0.00218 -0.58590 D14 -0.01828 -0.00001 0.00000 0.00043 0.00042 -0.01786 D15 -1.82209 0.00000 0.00000 0.00033 0.00028 -1.82181 D16 2.72314 0.00000 0.00000 0.00181 0.00185 2.72499 D17 3.05370 0.00000 0.00000 -0.01868 -0.01865 3.03506 D18 -1.00105 0.00002 0.00000 -0.01855 -0.01853 -1.01958 D19 0.94588 0.00001 0.00000 -0.01699 -0.01690 0.92898 D20 -2.53527 -0.00001 0.00000 0.00210 0.00210 -2.53317 D21 -1.54096 0.00001 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D77 -0.44417 0.00001 0.00000 -0.00338 -0.00342 -0.44759 D78 2.68796 0.00001 0.00000 -0.00666 -0.00668 2.68127 D79 -3.12622 0.00000 0.00000 0.00012 0.00006 -3.12616 D80 0.00591 0.00000 0.00000 -0.00316 -0.00320 0.00270 D81 1.26489 0.00001 0.00000 0.01258 0.01259 1.27748 D82 -1.88617 0.00001 0.00000 0.00931 0.00933 -1.87684 D83 0.72437 0.00000 0.00000 0.01104 0.01122 0.73559 D84 -2.42669 0.00000 0.00000 0.00776 0.00796 -2.41873 D85 0.11303 -0.00001 0.00000 -0.05490 -0.05494 0.05809 D86 2.64499 -0.00001 0.00000 -0.01123 -0.01130 2.63369 D87 1.53538 -0.00002 0.00000 -0.07117 -0.07112 1.46426 D88 -2.21585 -0.00002 0.00000 -0.02750 -0.02748 -2.24333 D89 -2.52805 0.00000 0.00000 -0.06754 -0.06751 -2.59556 D90 0.00391 0.00000 0.00000 -0.02388 -0.02387 -0.01996 D91 -0.52391 -0.00001 0.00000 -0.07670 -0.07673 -0.60064 D92 2.00805 -0.00001 0.00000 -0.03304 -0.03309 1.97496 D93 -1.20195 -0.00001 0.00000 -0.00348 -0.00344 -1.20539 D94 1.95013 -0.00001 0.00000 -0.00548 -0.00547 1.94467 D95 -0.79647 -0.00001 0.00000 -0.00622 -0.00620 -0.80267 D96 2.35562 -0.00001 0.00000 -0.00821 -0.00823 2.34739 D97 3.12637 0.00000 0.00000 -0.00359 -0.00350 3.12287 D98 -0.00473 0.00000 0.00000 -0.00558 -0.00553 -0.01026 D99 0.44486 0.00000 0.00000 -0.00494 -0.00490 0.43996 D100 -2.68625 -0.00001 0.00000 -0.00694 -0.00693 -2.69317 D101 -1.26907 0.00000 0.00000 0.00914 0.00917 -1.25990 D102 1.88301 0.00000 0.00000 0.00715 0.00715 1.89016 D103 -0.72813 0.00001 0.00000 0.00985 0.00955 -0.71859 D104 2.42395 0.00000 0.00000 0.00785 0.00752 2.43147 D105 -2.64110 0.00002 0.00000 -0.01004 -0.00997 -2.65107 D106 -0.09266 0.00001 0.00000 -0.05628 -0.05639 -0.14905 D107 0.00391 0.00000 0.00000 -0.02388 -0.02386 -0.01995 D108 2.55235 -0.00001 0.00000 -0.07012 -0.07028 2.48207 D109 2.22514 0.00001 0.00000 -0.02864 -0.02862 2.19653 D110 -1.50960 0.00000 0.00000 -0.07488 -0.07503 -1.58464 D111 -1.99710 0.00000 0.00000 -0.03300 -0.03294 -2.03004 D112 0.55134 -0.00001 0.00000 -0.07924 -0.07936 0.47198 D113 -0.00886 0.00000 0.00000 -0.00036 -0.00028 -0.00914 D114 3.12523 0.00000 0.00000 -0.00296 -0.00287 3.12237 D115 0.00843 0.00000 0.00000 0.00359 0.00351 0.01194 D116 -3.12486 -0.00001 0.00000 0.00201 0.00190 -3.12296 D117 -0.00529 0.00000 0.00000 0.02912 0.02910 0.02381 D118 0.82169 0.00001 0.00000 0.02113 0.02112 0.84281 D119 -2.09687 0.00000 0.00000 0.03224 0.03200 -2.06487 D120 2.15558 0.00000 0.00000 0.03134 0.03126 2.18684 D121 -0.82900 -0.00001 0.00000 0.02031 0.02031 -0.80869 D122 -0.00202 0.00000 0.00000 0.01232 0.01233 0.01032 D123 -2.92058 -0.00001 0.00000 0.02343 0.02321 -2.89737 D124 1.33187 -0.00001 0.00000 0.02253 0.02247 1.35434 D125 2.08473 0.00001 0.00000 0.03469 0.03476 2.11950 D126 2.91171 0.00002 0.00000 0.02671 0.02679 2.93850 D127 -0.00685 0.00001 0.00000 0.03781 0.03767 0.03082 D128 -2.03758 0.00001 0.00000 0.03691 0.03692 -2.00066 D129 -2.16682 0.00000 0.00000 0.03037 0.03042 -2.13640 D130 -1.33984 0.00001 0.00000 0.02238 0.02244 -1.31740 D131 2.02479 0.00000 0.00000 0.03349 0.03332 2.05811 D132 -0.00594 0.00000 0.00000 0.03259 0.03257 0.02663 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.053952 0.001800 NO RMS Displacement 0.013306 0.001200 NO Predicted change in Energy=-1.194851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035838 0.738942 -0.370017 2 1 0 1.476100 1.289483 -1.215260 3 6 0 1.094630 -0.656164 -0.329577 4 1 0 1.584714 -1.215656 -1.140881 5 6 0 0.348731 -1.319421 0.642301 6 1 0 0.231064 -2.414432 0.593421 7 6 0 0.237699 1.391889 0.566910 8 1 0 0.024794 2.467721 0.454571 9 6 0 -1.599836 -0.771021 -0.115360 10 1 0 -2.046029 -1.426882 0.636301 11 6 0 -1.663667 0.636951 -0.135278 12 1 0 -2.160520 1.268546 0.605205 13 6 0 -1.477266 -1.220241 -1.530490 14 6 0 -1.586966 1.057034 -1.561698 15 8 0 -1.613537 2.128870 -2.144992 16 8 0 -1.400605 -2.305424 -2.083859 17 8 0 -1.465577 -0.089304 -2.371907 18 6 0 0.142306 -0.693990 1.978984 19 1 0 0.991359 -1.018017 2.643769 20 1 0 -0.795169 -1.094638 2.448478 21 6 0 0.097989 0.829093 1.939582 22 1 0 0.945882 1.235291 2.559515 23 1 0 -0.849179 1.199284 2.414170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100619 0.000000 3 C 1.396930 2.171519 0.000000 4 H 2.171623 2.508595 1.100648 0.000000 5 C 2.394528 3.395272 1.393134 2.172133 0.000000 6 H 3.394060 4.305860 2.165451 2.505441 1.102399 7 C 1.393269 2.172615 2.394273 3.395628 2.714629 8 H 2.165833 2.506565 3.393832 4.306516 3.805604 9 C 3.048215 3.862232 2.705406 3.375018 2.161412 10 H 3.898894 4.817915 3.375006 4.047874 2.397177 11 C 2.711611 3.383829 3.052556 3.872385 2.912347 12 H 3.383526 4.066883 3.895424 4.821499 3.604898 13 C 3.391281 3.888503 2.893963 3.086671 2.839915 14 C 2.898343 3.091347 3.412349 3.924507 3.775191 15 O 3.478740 3.333891 4.287927 4.735283 4.848733 16 O 4.259304 4.685429 3.467529 3.314956 3.385901 17 O 3.309175 3.448529 3.323718 3.476833 3.726976 18 C 2.893009 3.989533 2.497560 3.476526 1.490133 19 H 3.488809 4.522348 2.997063 3.835975 2.123603 20 H 3.828644 4.926020 3.388390 4.308362 2.149723 21 C 2.494381 3.473352 2.889354 3.985047 2.522285 22 H 2.972643 3.812216 3.456383 4.484214 3.249439 23 H 3.393656 4.311359 3.840472 4.939044 3.304297 6 7 8 9 10 6 H 0.000000 7 C 3.806419 0.000000 8 H 4.888481 1.102436 0.000000 9 C 2.560345 2.918939 3.667928 0.000000 10 H 2.482388 3.628456 4.414665 1.092811 0.000000 11 C 3.664962 2.162913 2.559403 1.409558 2.236278 12 H 4.391372 2.401694 2.497261 2.234595 2.698038 13 C 2.975816 3.763431 4.449463 1.489770 2.249705 14 C 4.472230 2.823562 2.941624 2.331060 3.348398 15 O 5.616320 3.365209 3.091388 3.539627 4.534976 16 O 3.137205 4.835363 5.590912 2.503811 2.930473 17 O 4.132552 3.705635 4.092501 2.361095 3.342956 18 C 2.210788 2.520703 3.511989 2.725301 2.669970 19 H 2.594600 3.269402 4.228144 3.793163 3.663717 20 H 2.497248 3.284802 4.163941 2.706562 2.226886 21 C 3.514301 1.490129 2.212627 3.108981 3.374134 22 H 4.206776 2.120499 2.607312 4.202490 4.442685 23 H 4.188197 2.151922 2.492547 3.293039 3.389692 11 12 13 14 15 11 C 0.000000 12 H 1.092744 0.000000 13 C 2.330349 3.349939 0.000000 14 C 1.488969 2.251482 2.280129 0.000000 15 O 2.503455 2.933075 3.407746 1.220562 0.000000 16 O 3.538889 4.536716 1.220539 3.407858 4.439824 17 O 2.359915 3.345131 1.409659 1.408994 2.234654 18 C 3.082701 3.322925 3.900815 4.311948 5.297047 19 H 4.184636 4.395276 4.853806 5.351593 6.294490 20 H 3.229316 3.293399 4.038962 4.619323 5.671040 21 C 2.728625 2.659802 4.326962 3.892299 4.615462 22 H 3.798640 3.670173 5.350647 4.840608 5.429686 23 H 2.734830 2.235345 4.670004 4.046244 4.715330 16 17 18 19 20 16 O 0.000000 17 O 2.235705 0.000000 18 C 4.635082 4.677734 0.000000 19 H 5.452465 5.661806 1.125976 0.000000 20 H 4.730183 4.969533 1.122408 1.798802 0.000000 21 C 5.315925 4.677300 1.524238 2.169286 2.181157 22 H 6.293137 5.647000 2.169073 2.255341 2.910697 23 H 5.728814 4.994692 2.181035 2.890798 2.294813 21 22 23 21 C 0.000000 22 H 1.126160 0.000000 23 H 1.122231 1.801295 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 -0.844943 0.678545 1.444582 2 1 0 -0.345134 1.221738 2.260973 3 6 0 -0.854887 -0.718263 1.429082 4 1 0 -0.366017 -1.286635 2.234928 5 6 0 -1.311168 -1.361462 0.280638 6 1 0 -1.168597 -2.448507 0.165350 7 6 0 -1.296209 1.352945 0.312000 8 1 0 -1.135861 2.439583 0.217820 9 6 0 0.280908 -0.706612 -1.026331 10 1 0 -0.130376 -1.353081 -1.805535 11 6 0 0.274938 0.702933 -1.024852 12 1 0 -0.151705 1.344866 -1.799441 13 6 0 1.471413 -1.136668 -0.240733 14 6 0 1.464039 1.143447 -0.244458 15 8 0 1.943757 2.225250 0.054444 16 8 0 1.958129 -2.214546 0.060932 17 8 0 2.155040 0.006779 0.220053 18 6 0 -2.399129 -0.750023 -0.533599 19 1 0 -3.381143 -1.126112 -0.131072 20 1 0 -2.334127 -1.113016 -1.593699 21 6 0 -2.402126 0.773878 -0.501703 22 1 0 -3.372782 1.127884 -0.053660 23 1 0 -2.366686 1.181088 -1.546847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571077 0.8575150 0.6506155 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5472967119 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=895364. SCF Done: E(RAM1) = -0.514853669717E-01 A.U. after 18 cycles Convg = 0.6943D-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 -0.000049561 0.000018436 -0.000239137 2 1 -0.000007072 0.000010213 -0.000010211 3 6 0.000112924 0.000024030 -0.000142275 4 1 -0.000005585 0.000004113 -0.000016316 5 6 -0.000116624 -0.000065305 -0.000159710 6 1 0.000000059 -0.000007123 -0.000000229 7 6 -0.000193087 0.000062368 -0.000141764 8 1 0.000032647 -0.000050320 0.000101708 9 6 0.000435777 0.000867683 -0.000456865 10 1 -0.000061613 0.000046354 0.000124559 11 6 0.000288499 -0.000812491 0.000010144 12 1 -0.000087933 0.000101301 -0.000044222 13 6 -0.000222079 0.000616376 0.000001713 14 6 0.000192520 -0.000426336 0.000146676 15 8 -0.000027498 0.000094303 0.000011655 16 8 0.000080754 0.000219070 -0.000003854 17 8 -0.000031577 -0.000600846 0.000351106 18 6 -0.000250397 0.000717341 0.000521782 19 1 0.000225681 -0.000128329 -0.000284607 20 1 -0.000201125 0.000271735 0.000087435 21 6 -0.000013532 -0.000930854 0.000147969 22 1 -0.000066790 0.000195151 -0.000013271 23 1 -0.000034387 -0.000226870 0.000007714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930854 RMS 0.000281615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000961660 RMS 0.000118165 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 39 40 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 Eigenvalues --- -0.06935 0.00029 0.00147 0.00302 0.00406 Eigenvalues --- 0.00569 0.00790 0.00845 0.00939 0.01033 Eigenvalues --- 0.01259 0.01336 0.01461 0.01569 0.01822 Eigenvalues --- 0.01837 0.02012 0.02051 0.02170 0.02271 Eigenvalues --- 0.02587 0.02691 0.02887 0.03165 0.03345 Eigenvalues --- 0.04485 0.04660 0.04963 0.04989 0.05401 Eigenvalues --- 0.05844 0.06701 0.08059 0.09376 0.09916 Eigenvalues --- 0.11321 0.11454 0.11618 0.11829 0.15475 Eigenvalues --- 0.19204 0.20382 0.22169 0.23667 0.25545 Eigenvalues --- 0.28447 0.28636 0.28899 0.29571 0.30954 Eigenvalues --- 0.34399 0.35099 0.35583 0.35835 0.39783 Eigenvalues --- 0.41339 0.41520 0.48165 0.53512 0.54904 Eigenvalues --- 0.60672 0.94156 0.956831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43262 0.42103 0.26972 0.20980 0.15644 R22 R17 D24 D118 D35 1 0.13973 0.13891 0.13880 0.12350 -0.12040 RFO step: Lambda0=1.330050678D-06 Lambda=-3.83024920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00993279 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00009385 RMS(Int)= 0.00005036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R2 2.63981 -0.00006 0.00000 0.00060 0.00062 2.64043 R3 2.63290 0.00010 0.00000 -0.00041 -0.00042 2.63248 R4 2.07992 0.00001 0.00000 -0.00003 -0.00003 2.07990 R5 2.63264 0.00015 0.00000 -0.00020 -0.00018 2.63246 R6 2.08323 -0.00002 0.00000 -0.00005 -0.00005 2.08318 R7 4.08448 -0.00011 0.00000 0.00159 0.00164 4.08612 R8 2.81594 0.00022 0.00000 0.00086 0.00090 2.81684 R9 4.83835 -0.00005 0.00000 0.00116 0.00122 4.83957 R10 2.08330 -0.00010 0.00000 -0.00018 -0.00015 2.08315 R11 4.08731 -0.00013 0.00000 -0.00091 -0.00090 4.08641 R12 2.81594 0.00020 0.00000 0.00077 0.00080 2.81673 R13 4.83657 -0.00004 0.00000 0.00273 0.00272 4.83929 R14 2.06511 0.00014 0.00000 0.00023 0.00025 2.06537 R15 2.66368 -0.00096 0.00000 -0.00187 -0.00199 2.66169 R16 2.81526 -0.00026 0.00000 -0.00113 -0.00112 2.81414 R17 5.15007 -0.00004 0.00000 0.00414 0.00409 5.15416 R18 5.11466 0.00005 0.00000 0.02365 0.02359 5.13826 R19 4.25133 -0.00007 0.00000 0.00144 0.00142 4.25274 R20 2.06499 0.00007 0.00000 0.00032 0.00032 2.06531 R21 2.81374 -0.00024 0.00000 0.00053 0.00051 2.81426 R22 5.15635 -0.00007 0.00000 -0.00046 -0.00053 5.15582 R23 5.16808 0.00001 0.00000 -0.02107 -0.02112 5.14695 R24 2.30648 -0.00019 0.00000 0.00004 0.00004 2.30652 R25 2.66387 -0.00079 0.00000 -0.00144 -0.00140 2.66247 R26 2.30653 0.00008 0.00000 0.00003 0.00003 2.30656 R27 2.66261 -0.00016 0.00000 -0.00003 0.00001 2.66263 R28 2.12779 0.00004 0.00000 0.00024 0.00024 2.12803 R29 2.12104 0.00004 0.00000 0.00007 0.00013 2.12118 R30 2.88039 -0.00079 0.00000 -0.00258 -0.00252 2.87787 R31 2.12813 0.00001 0.00000 -0.00005 -0.00005 2.12808 R32 2.12071 -0.00004 0.00000 0.00014 0.00030 2.12101 A1 2.10013 0.00006 0.00000 -0.00001 0.00001 2.10014 A2 2.10733 0.00004 0.00000 -0.00013 -0.00011 2.10722 A3 2.06312 -0.00009 0.00000 0.00014 0.00009 2.06321 A4 2.10026 0.00005 0.00000 -0.00017 -0.00016 2.10009 A5 2.06364 -0.00012 0.00000 -0.00030 -0.00031 2.06332 A6 2.10670 0.00007 0.00000 0.00041 0.00042 2.10712 A7 2.09337 -0.00002 0.00000 0.00047 0.00046 2.09384 A8 1.68841 -0.00002 0.00000 -0.00027 -0.00026 1.68816 A9 2.09454 0.00007 0.00000 -0.00110 -0.00107 2.09347 A10 2.02850 -0.00004 0.00000 0.00040 0.00038 2.02888 A11 2.09375 -0.00001 0.00000 0.00022 0.00023 2.09397 A12 1.69279 -0.00003 0.00000 -0.00440 -0.00437 1.68843 A13 2.08998 0.00006 0.00000 0.00285 0.00288 2.09286 A14 2.03122 -0.00005 0.00000 -0.00209 -0.00211 2.02911 A15 1.54550 0.00001 0.00000 0.00128 0.00128 1.54678 A16 1.87467 0.00007 0.00000 0.00271 0.00266 1.87732 A17 1.75412 -0.00006 0.00000 -0.00783 -0.00777 1.74635 A18 0.88871 0.00010 0.00000 -0.00282 -0.00280 0.88591 A19 1.28319 0.00001 0.00000 0.00608 0.00610 1.28929 A20 2.31508 0.00006 0.00000 0.00260 0.00249 2.31757 A21 1.58137 -0.00004 0.00000 -0.01186 -0.01182 1.56956 A22 0.86094 0.00004 0.00000 -0.00026 -0.00025 0.86069 A23 0.98654 0.00010 0.00000 -0.00321 -0.00319 0.98335 A24 2.20274 -0.00009 0.00000 -0.00121 -0.00121 2.20153 A25 2.10132 0.00004 0.00000 0.00193 0.00189 2.10321 A26 1.31748 -0.00003 0.00000 -0.00546 -0.00546 1.31202 A27 0.92489 -0.00002 0.00000 -0.00732 -0.00725 0.91764 A28 1.86659 0.00003 0.00000 0.00090 0.00094 1.86753 A29 1.58237 0.00001 0.00000 0.00851 0.00849 1.59086 A30 1.71760 -0.00008 0.00000 0.01390 0.01386 1.73147 A31 2.32665 0.00000 0.00000 -0.00734 -0.00731 2.31934 A32 2.56678 0.00007 0.00000 -0.01549 -0.01547 2.55130 A33 1.87995 0.00009 0.00000 -0.00206 -0.00212 1.87783 A34 1.54876 -0.00001 0.00000 -0.00177 -0.00178 1.54698 A35 1.73884 -0.00007 0.00000 0.00587 0.00593 1.74477 A36 0.88121 0.00006 0.00000 0.00335 0.00339 0.88460 A37 2.32044 0.00007 0.00000 -0.00223 -0.00235 2.31809 A38 1.29776 -0.00004 0.00000 -0.00743 -0.00741 1.29035 A39 1.55578 -0.00001 0.00000 0.01134 0.01138 1.56717 A40 0.86119 0.00002 0.00000 -0.00063 -0.00061 0.86058 A41 0.97834 0.00005 0.00000 0.00355 0.00358 0.98192 A42 2.19982 0.00000 0.00000 0.00195 0.00197 2.20179 A43 1.86818 -0.00002 0.00000 -0.00079 -0.00075 1.86742 A44 1.60116 0.00002 0.00000 -0.00845 -0.00848 1.59268 A45 1.75049 -0.00004 0.00000 -0.01550 -0.01555 1.73494 A46 2.10543 0.00001 0.00000 -0.00194 -0.00200 2.10343 A47 1.30526 0.00000 0.00000 0.00591 0.00591 1.31117 A48 0.90824 0.00003 0.00000 0.00813 0.00826 0.91650 A49 2.31222 -0.00002 0.00000 0.00539 0.00541 2.31763 A50 2.53169 0.00005 0.00000 0.01571 0.01572 2.54741 A51 2.35171 0.00004 0.00000 0.00038 0.00040 2.35212 A52 1.90261 0.00016 0.00000 0.00018 0.00013 1.90274 A53 2.02881 -0.00020 0.00000 -0.00054 -0.00051 2.02829 A54 2.35244 -0.00007 0.00000 -0.00049 -0.00047 2.35197 A55 1.90262 0.00001 0.00000 0.00013 0.00008 1.90270 A56 2.02810 0.00006 0.00000 0.00036 0.00038 2.02848 A57 1.88470 -0.00019 0.00000 -0.00038 -0.00036 1.88434 A58 1.88007 -0.00014 0.00000 -0.00469 -0.00460 1.87548 A59 1.91888 0.00012 0.00000 0.00222 0.00221 1.92110 A60 1.98257 0.00002 0.00000 -0.00043 -0.00053 1.98204 A61 2.75877 -0.00017 0.00000 0.00008 -0.00003 2.75874 A62 1.56059 -0.00002 0.00000 -0.00928 -0.00934 1.55124 A63 1.85473 0.00007 0.00000 0.00296 0.00295 1.85768 A64 1.90154 0.00016 0.00000 0.00251 0.00249 1.90403 A65 1.92113 -0.00022 0.00000 -0.00237 -0.00231 1.91882 A66 1.98066 0.00006 0.00000 0.00139 0.00131 1.98197 A67 1.87578 -0.00008 0.00000 -0.00068 -0.00061 1.87516 A68 1.92208 0.00006 0.00000 -0.00061 -0.00062 1.92146 A69 1.53885 -0.00001 0.00000 0.00960 0.00955 1.54841 A70 2.76543 -0.00010 0.00000 -0.00553 -0.00572 2.75971 A71 1.90107 0.00010 0.00000 0.00258 0.00270 1.90376 A72 1.92115 -0.00016 0.00000 -0.00233 -0.00227 1.91888 A73 1.85842 0.00003 0.00000 -0.00037 -0.00051 1.85791 D1 0.00370 -0.00001 0.00000 -0.00320 -0.00320 0.00050 D2 -2.96924 0.00002 0.00000 -0.00286 -0.00284 -2.97209 D3 2.97662 -0.00001 0.00000 -0.00324 -0.00326 2.97336 D4 0.00368 0.00002 0.00000 -0.00289 -0.00290 0.00078 D5 0.02143 -0.00004 0.00000 -0.00305 -0.00303 0.01840 D6 1.82521 0.00003 0.00000 -0.00325 -0.00323 1.82199 D7 -2.71788 -0.00002 0.00000 -0.00534 -0.00536 -2.72325 D8 -2.95077 -0.00005 0.00000 -0.00303 -0.00299 -2.95375 D9 -1.14698 0.00002 0.00000 -0.00323 -0.00318 -1.15016 D10 0.59311 -0.00003 0.00000 -0.00532 -0.00532 0.58779 D11 2.95443 -0.00002 0.00000 -0.00070 -0.00073 2.95370 D12 1.15048 -0.00005 0.00000 -0.00048 -0.00052 1.14996 D13 -0.58590 -0.00001 0.00000 -0.00128 -0.00128 -0.58718 D14 -0.01786 0.00001 0.00000 -0.00030 -0.00031 -0.01817 D15 -1.82181 -0.00002 0.00000 -0.00008 -0.00011 -1.82192 D16 2.72499 0.00002 0.00000 -0.00088 -0.00086 2.72413 D17 3.03506 -0.00002 0.00000 0.01408 0.01410 3.04916 D18 -1.01958 -0.00010 0.00000 0.01384 0.01386 -1.00572 D19 0.92898 -0.00007 0.00000 0.01249 0.01254 0.94152 D20 -2.53317 0.00002 0.00000 -0.00148 -0.00148 -2.53465 D21 -1.56223 -0.00008 0.00000 0.01421 0.01424 -1.54799 D22 2.70701 -0.00014 0.00000 0.01212 0.01213 2.71913 D23 0.54557 0.00004 0.00000 0.01384 0.01384 0.55942 D24 1.19492 -0.00007 0.00000 0.01369 0.01374 1.20866 D25 -0.81903 -0.00013 0.00000 0.01160 0.01163 -0.80740 D26 -2.98046 0.00005 0.00000 0.01332 0.01335 -2.96712 D27 0.98647 0.00011 0.00000 0.01614 0.01613 1.00260 D28 -3.06892 0.00012 0.00000 0.01709 0.01710 -3.05182 D29 -0.95922 0.00012 0.00000 0.01523 0.01518 -0.94404 D30 2.53707 0.00000 0.00000 -0.00178 -0.00178 2.53530 D31 -0.58186 -0.00004 0.00000 0.01740 0.01741 -0.56445 D32 1.52118 0.00006 0.00000 0.02104 0.02118 1.54236 D33 -2.74437 0.00008 0.00000 0.01991 0.01991 -2.72446 D34 2.94804 -0.00003 0.00000 0.01472 0.01469 2.96273 D35 -1.23211 0.00007 0.00000 0.01835 0.01847 -1.21364 D36 0.78552 0.00009 0.00000 0.01722 0.01719 0.80271 D37 0.01884 0.00000 0.00000 -0.01700 -0.01700 0.00184 D38 0.03722 -0.00006 0.00000 -0.02626 -0.02624 0.01098 D39 -1.75718 -0.00006 0.00000 -0.01392 -0.01386 -1.77104 D40 1.87502 -0.00005 0.00000 -0.01157 -0.01151 1.86351 D41 -0.49380 -0.00004 0.00000 -0.01327 -0.01327 -0.50706 D42 -0.88220 -0.00005 0.00000 -0.01648 -0.01645 -0.89865 D43 0.01926 0.00005 0.00000 -0.02480 -0.02482 -0.00556 D44 0.03764 -0.00001 0.00000 -0.03406 -0.03406 0.00358 D45 -1.75676 -0.00001 0.00000 -0.02171 -0.02168 -1.77844 D46 1.87544 0.00000 0.00000 -0.01937 -0.01933 1.85611 D47 -0.49337 0.00001 0.00000 -0.02107 -0.02109 -0.51446 D48 -0.88178 -0.00001 0.00000 -0.02428 -0.02427 -0.90605 D49 1.78765 0.00003 0.00000 -0.01368 -0.01373 1.77393 D50 1.80602 -0.00003 0.00000 -0.02294 -0.02296 1.78306 D51 0.01163 -0.00003 0.00000 -0.01059 -0.01059 0.00104 D52 -2.63936 -0.00002 0.00000 -0.00825 -0.00824 -2.64759 D53 1.27501 -0.00001 0.00000 -0.00995 -0.00999 1.26502 D54 0.88661 -0.00003 0.00000 -0.01315 -0.01317 0.87344 D55 -1.85171 0.00003 0.00000 -0.00968 -0.00974 -1.86144 D56 -1.83333 -0.00003 0.00000 -0.01894 -0.01897 -1.85231 D57 2.65546 -0.00003 0.00000 -0.00659 -0.00660 2.64886 D58 0.00447 -0.00002 0.00000 -0.00425 -0.00425 0.00022 D59 -2.36434 -0.00001 0.00000 -0.00595 -0.00600 -2.37035 D60 -2.75275 -0.00003 0.00000 -0.00915 -0.00918 -2.76193 D61 0.52379 0.00004 0.00000 -0.01358 -0.01358 0.51021 D62 0.54217 -0.00002 0.00000 -0.02284 -0.02282 0.51935 D63 -1.25223 -0.00002 0.00000 -0.01050 -0.01044 -1.26267 D64 2.37997 -0.00001 0.00000 -0.00815 -0.00809 2.37188 D65 0.01115 0.00000 0.00000 -0.00985 -0.00985 0.00131 D66 -0.37725 -0.00002 0.00000 -0.01306 -0.01303 -0.39028 D67 0.91898 0.00008 0.00000 -0.01619 -0.01621 0.90277 D68 0.93736 0.00002 0.00000 -0.02545 -0.02544 0.91191 D69 -0.85704 0.00002 0.00000 -0.01311 -0.01307 -0.87011 D70 2.77516 0.00003 0.00000 -0.01076 -0.01072 2.76444 D71 0.40634 0.00004 0.00000 -0.01246 -0.01247 0.39387 D72 0.01794 0.00002 0.00000 -0.01567 -0.01566 0.00229 D73 1.20223 -0.00005 0.00000 0.00006 0.00005 1.20228 D74 -1.95209 -0.00003 0.00000 0.00265 0.00265 -1.94945 D75 0.79465 -0.00005 0.00000 0.00229 0.00229 0.79695 D76 -2.35967 -0.00003 0.00000 0.00488 0.00489 -2.35478 D77 -0.44759 -0.00003 0.00000 0.00283 0.00281 -0.44478 D78 2.68127 -0.00002 0.00000 0.00542 0.00540 2.68668 D79 -3.12616 0.00001 0.00000 0.00016 0.00013 -3.12603 D80 0.00270 0.00003 0.00000 0.00275 0.00272 0.00542 D81 1.27748 -0.00004 0.00000 -0.00910 -0.00910 1.26838 D82 -1.87684 -0.00002 0.00000 -0.00651 -0.00650 -1.88334 D83 0.73559 0.00000 0.00000 -0.00793 -0.00784 0.72775 D84 -2.41873 0.00002 0.00000 -0.00534 -0.00524 -2.42398 D85 0.05809 0.00004 0.00000 0.03864 0.03861 0.09670 D86 2.63369 0.00005 0.00000 0.00799 0.00795 2.64164 D87 1.46426 0.00008 0.00000 0.05123 0.05125 1.51551 D88 -2.24333 0.00008 0.00000 0.02058 0.02059 -2.22274 D89 -2.59556 -0.00001 0.00000 0.04827 0.04828 -2.54728 D90 -0.01996 -0.00001 0.00000 0.01761 0.01762 -0.00234 D91 -0.60064 0.00004 0.00000 0.05520 0.05517 -0.54547 D92 1.97496 0.00005 0.00000 0.02454 0.02451 1.99947 D93 -1.20539 0.00005 0.00000 0.00257 0.00260 -1.20279 D94 1.94467 0.00007 0.00000 0.00428 0.00429 1.94895 D95 -0.80267 0.00005 0.00000 0.00483 0.00483 -0.79783 D96 2.34739 0.00007 0.00000 0.00654 0.00652 2.35391 D97 3.12287 -0.00002 0.00000 0.00272 0.00277 3.12564 D98 -0.01026 0.00001 0.00000 0.00443 0.00446 -0.00580 D99 0.43996 -0.00001 0.00000 0.00362 0.00365 0.44361 D100 -2.69317 0.00001 0.00000 0.00533 0.00534 -2.68783 D101 -1.25990 -0.00001 0.00000 -0.00736 -0.00733 -1.26723 D102 1.89016 0.00001 0.00000 -0.00565 -0.00564 1.88451 D103 -0.71859 -0.00007 0.00000 -0.00836 -0.00855 -0.72713 D104 2.43147 -0.00004 0.00000 -0.00666 -0.00686 2.42461 D105 -2.65107 -0.00007 0.00000 0.00668 0.00671 -2.64436 D106 -0.14905 -0.00003 0.00000 0.03961 0.03955 -0.10950 D107 -0.01995 -0.00001 0.00000 0.01760 0.01761 -0.00234 D108 2.48207 0.00003 0.00000 0.05054 0.05044 2.53251 D109 2.19653 -0.00001 0.00000 0.02135 0.02136 2.21789 D110 -1.58464 0.00003 0.00000 0.05428 0.05419 -1.53044 D111 -2.03004 0.00000 0.00000 0.02491 0.02493 -2.00511 D112 0.47198 0.00004 0.00000 0.05784 0.05777 0.52974 D113 -0.00914 -0.00003 0.00000 0.00004 0.00008 -0.00906 D114 3.12237 -0.00001 0.00000 0.00209 0.00215 3.12451 D115 0.01194 0.00001 0.00000 -0.00269 -0.00274 0.00920 D116 -3.12296 0.00003 0.00000 -0.00133 -0.00140 -3.12436 D117 0.02381 0.00001 0.00000 -0.02043 -0.02044 0.00338 D118 0.84281 -0.00005 0.00000 -0.01525 -0.01526 0.82756 D119 -2.06487 0.00001 0.00000 -0.02225 -0.02238 -2.08725 D120 2.18684 0.00001 0.00000 -0.02199 -0.02204 2.16480 D121 -0.80869 0.00006 0.00000 -0.01429 -0.01429 -0.82297 D122 0.01032 0.00000 0.00000 -0.00911 -0.00911 0.00121 D123 -2.89737 0.00005 0.00000 -0.01611 -0.01623 -2.91360 D124 1.35434 0.00006 0.00000 -0.01585 -0.01589 1.33845 D125 2.11950 -0.00005 0.00000 -0.02489 -0.02486 2.09464 D126 2.93850 -0.00010 0.00000 -0.01971 -0.01968 2.91882 D127 0.03082 -0.00005 0.00000 -0.02672 -0.02681 0.00401 D128 -2.00066 -0.00005 0.00000 -0.02646 -0.02647 -2.02713 D129 -2.13640 0.00001 0.00000 -0.02121 -0.02118 -2.15758 D130 -1.31740 -0.00005 0.00000 -0.01603 -0.01600 -1.33340 D131 2.05811 0.00000 0.00000 -0.02303 -0.02313 2.03498 D132 0.02663 0.00000 0.00000 -0.02278 -0.02279 0.00384 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.039226 0.001800 NO RMS Displacement 0.009933 0.001200 NO Predicted change in Energy=-1.939469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033954 0.743941 -0.367555 2 1 0 1.473806 1.298572 -1.210348 3 6 0 1.091158 -0.651760 -0.334774 4 1 0 1.576944 -1.207385 -1.151284 5 6 0 0.348310 -1.318825 0.636700 6 1 0 0.227991 -2.413284 0.582788 7 6 0 0.237870 1.392725 0.573672 8 1 0 0.028363 2.469927 0.469128 9 6 0 -1.603052 -0.762341 -0.110268 10 1 0 -2.049213 -1.409317 0.649266 11 6 0 -1.660968 0.644634 -0.141097 12 1 0 -2.159267 1.285615 0.590546 13 6 0 -1.482982 -1.224211 -1.520910 14 6 0 -1.577012 1.052533 -1.570926 15 8 0 -1.594533 2.119991 -2.162566 16 8 0 -1.411221 -2.314289 -2.065282 17 8 0 -1.463198 -0.101272 -2.371594 18 6 0 0.150423 -0.699173 1.977888 19 1 0 1.012116 -1.019275 2.628372 20 1 0 -0.778543 -1.107596 2.457650 21 6 0 0.091030 0.822169 1.942849 22 1 0 0.926669 1.237761 2.573061 23 1 0 -0.865888 1.178772 2.408573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100629 0.000000 3 C 1.397257 2.171829 0.000000 4 H 2.171806 2.508773 1.100635 0.000000 5 C 2.394502 3.395452 1.393040 2.172290 0.000000 6 H 3.394231 4.306421 2.165628 2.506167 1.102372 7 C 1.393047 2.172356 2.394429 3.395462 2.714530 8 H 2.165705 2.506395 3.394219 4.306560 3.805929 9 C 3.047767 3.863236 2.705808 3.375523 2.162279 10 H 3.895686 4.816896 3.377004 4.053612 2.399263 11 C 2.706243 3.376055 3.048335 3.864521 2.915020 12 H 3.377577 4.054949 3.895497 4.817498 3.615686 13 C 3.396884 3.899164 2.891508 3.082216 2.831583 14 C 2.891448 3.081889 3.398795 3.902660 3.768794 15 O 3.467640 3.316046 4.270406 4.706632 4.841073 16 O 4.267778 4.701815 3.467068 3.315081 3.374552 17 O 3.311545 3.454570 3.313066 3.457616 3.716696 18 C 2.892112 3.988380 2.497125 3.476343 1.490609 19 H 3.476347 4.507920 2.986896 3.826254 2.120643 20 H 3.833422 4.931220 3.391342 4.310764 2.151808 21 C 2.496637 3.475872 2.891416 3.987567 2.521126 22 H 2.983722 3.823250 3.471721 4.502482 3.258854 23 H 3.391956 4.311045 3.834948 4.932925 3.294208 6 7 8 9 10 6 H 0.000000 7 C 3.806033 0.000000 8 H 4.888612 1.102355 0.000000 9 C 2.560988 2.915660 3.666711 0.000000 10 H 2.489584 3.617721 4.404238 1.092945 0.000000 11 C 3.666475 2.162434 2.560842 1.408504 2.234753 12 H 4.402376 2.399588 2.490595 2.234868 2.697817 13 C 2.960890 3.767885 4.459941 1.489178 2.250454 14 C 4.461883 2.829986 2.957711 2.329799 3.348571 15 O 5.604387 3.372479 3.111601 3.538339 4.535323 16 O 3.115941 4.839993 5.602175 2.503482 2.931685 17 O 4.115081 3.714869 4.111632 2.360121 3.343649 18 C 2.211447 2.521014 3.512044 2.727464 2.666072 19 H 2.596638 3.261747 4.219554 3.795427 3.666160 20 H 2.496606 3.291516 4.171810 2.719048 2.230671 21 C 3.512361 1.490552 2.211536 3.097721 3.351646 22 H 4.216571 2.120381 2.598408 4.195253 4.423108 23 H 4.175276 2.151957 2.495639 3.264335 3.345687 11 12 13 14 15 11 C 0.000000 12 H 1.092913 0.000000 13 C 2.329837 3.348855 0.000000 14 C 1.489241 2.250624 2.279233 0.000000 15 O 2.503483 2.931678 3.407030 1.220579 0.000000 16 O 3.538373 4.535669 1.220558 3.406958 4.439134 17 O 2.360213 3.343985 1.408917 1.409002 2.234939 18 C 3.094682 3.346457 3.896828 4.318169 5.304331 19 H 4.193320 4.418475 4.846035 5.350707 6.293068 20 H 3.256144 3.334657 4.042125 4.640381 5.694696 21 C 2.728342 2.665960 4.320048 3.896415 4.623841 22 H 3.796620 3.668196 5.350544 4.845137 5.436999 23 H 2.723651 2.233711 4.647146 4.044507 4.723572 16 17 18 19 20 16 O 0.000000 17 O 2.234720 0.000000 18 C 4.625425 4.677527 0.000000 19 H 5.438751 5.654164 1.126104 0.000000 20 H 4.723696 4.980265 1.122479 1.800946 0.000000 21 C 5.306528 4.677905 1.522904 2.170082 2.178341 22 H 6.292616 5.652795 2.169908 2.259329 2.902028 23 H 5.702126 4.984505 2.178315 2.899418 2.288562 21 22 23 21 C 0.000000 22 H 1.126133 0.000000 23 H 1.122389 1.801054 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 -0.844885 0.696887 1.436509 2 1 0 -0.346728 1.251593 2.246154 3 6 0 -0.845914 -0.700369 1.435291 4 1 0 -0.348964 -1.257178 2.244242 5 6 0 -1.303936 -1.357741 0.295714 6 1 0 -1.154712 -2.444809 0.189692 7 6 0 -1.302850 1.356788 0.298362 8 1 0 -1.152264 2.443801 0.193894 9 6 0 0.277548 -0.704476 -1.026256 10 1 0 -0.141263 -1.349300 -1.802997 11 6 0 0.276775 0.704028 -1.026331 12 1 0 -0.143462 1.348516 -1.802536 13 6 0 1.467288 -1.139210 -0.243199 14 6 0 1.466300 1.140023 -0.243529 15 8 0 1.948294 2.220274 0.057390 16 8 0 1.950245 -2.218859 0.058249 17 8 0 2.154739 0.000719 0.218342 18 6 0 -2.401411 -0.760627 -0.517253 19 1 0 -3.376386 -1.130563 -0.092187 20 1 0 -2.350146 -1.140938 -1.572097 21 6 0 -2.402339 0.762273 -0.513685 22 1 0 -3.376162 1.128747 -0.082940 23 1 0 -2.355597 1.147612 -1.566816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578536 0.8582196 0.6510103 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6327777888 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=895364. SCF Done: E(RAM1) = -0.515045569672E-01 A.U. after 14 cycles Convg = 0.3434D-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 0.000020250 -0.000013068 0.000020577 2 1 0.000001495 0.000000721 0.000001775 3 6 0.000005895 0.000012568 0.000011844 4 1 0.000002436 -0.000001548 0.000002687 5 6 -0.000019978 0.000017148 0.000028238 6 1 -0.000003412 0.000001384 -0.000001205 7 6 -0.000014463 -0.000005639 0.000011123 8 1 -0.000001908 0.000005313 -0.000002509 9 6 -0.000045240 0.000017982 0.000075170 10 1 0.000010078 -0.000007432 -0.000002285 11 6 0.000016753 -0.000006843 -0.000048011 12 1 0.000003533 -0.000003451 0.000005154 13 6 0.000001753 -0.000005710 -0.000019296 14 6 -0.000014619 0.000003705 -0.000001429 15 8 0.000002765 -0.000032468 0.000000130 16 8 -0.000001817 -0.000040940 -0.000003462 17 8 0.000000095 0.000080113 -0.000009187 18 6 0.000002642 -0.000074162 -0.000050056 19 1 0.000002980 0.000021604 0.000001622 20 1 0.000024374 -0.000000283 0.000003283 21 6 0.000033967 0.000015391 -0.000036908 22 1 -0.000015202 0.000004373 0.000016211 23 1 -0.000012378 0.000011243 -0.000003465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080113 RMS 0.000023056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043616 RMS 0.000007982 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 Eigenvalues --- -0.06919 0.00027 0.00182 0.00306 0.00396 Eigenvalues --- 0.00570 0.00819 0.00836 0.00941 0.01048 Eigenvalues --- 0.01255 0.01337 0.01458 0.01567 0.01819 Eigenvalues --- 0.01836 0.02010 0.02048 0.02168 0.02264 Eigenvalues --- 0.02589 0.02700 0.02888 0.03169 0.03341 Eigenvalues --- 0.04493 0.04654 0.04954 0.04974 0.05403 Eigenvalues --- 0.05863 0.06702 0.08063 0.09377 0.09924 Eigenvalues --- 0.11321 0.11454 0.11618 0.11836 0.15505 Eigenvalues --- 0.19217 0.20385 0.22193 0.23690 0.25554 Eigenvalues --- 0.28437 0.28638 0.28927 0.29585 0.30988 Eigenvalues --- 0.34493 0.35123 0.35601 0.35836 0.39795 Eigenvalues --- 0.41339 0.41523 0.48309 0.53640 0.54906 Eigenvalues --- 0.60687 0.94188 0.957201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43150 0.42178 0.26920 0.21049 0.15565 R17 R22 D24 D118 D35 1 0.14078 0.13922 0.13790 0.12380 -0.12194 RFO step: Lambda0=2.100716427D-09 Lambda=-9.67998506D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228549 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R2 2.64043 -0.00001 0.00000 -0.00012 -0.00012 2.64031 R3 2.63248 -0.00001 0.00000 0.00004 0.00004 2.63252 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63246 0.00000 0.00000 0.00004 0.00004 2.63251 R6 2.08318 0.00000 0.00000 -0.00003 -0.00003 2.08315 R7 4.08612 0.00001 0.00000 0.00049 0.00049 4.08660 R8 2.81684 -0.00004 0.00000 -0.00035 -0.00035 2.81649 R9 4.83957 0.00000 0.00000 -0.00052 -0.00052 4.83904 R10 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R11 4.08641 0.00001 0.00000 -0.00037 -0.00036 4.08605 R12 2.81673 -0.00002 0.00000 -0.00006 -0.00006 2.81668 R13 4.83929 0.00000 0.00000 -0.00057 -0.00056 4.83873 R14 2.06537 -0.00001 0.00000 -0.00008 -0.00008 2.06529 R15 2.66169 0.00000 0.00000 0.00011 0.00010 2.66179 R16 2.81414 0.00003 0.00000 0.00032 0.00032 2.81446 R17 5.15416 -0.00001 0.00000 0.00081 0.00080 5.15497 R18 5.13826 0.00000 0.00000 0.00655 0.00655 5.14480 R19 4.25274 0.00001 0.00000 0.00035 0.00035 4.25309 R20 2.06531 0.00000 0.00000 0.00006 0.00006 2.06537 R21 2.81426 0.00000 0.00000 -0.00005 -0.00005 2.81420 R22 5.15582 0.00000 0.00000 -0.00160 -0.00161 5.15421 R23 5.14695 0.00000 0.00000 -0.00760 -0.00760 5.13935 R24 2.30652 0.00004 0.00000 0.00006 0.00006 2.30658 R25 2.66247 0.00004 0.00000 0.00030 0.00030 2.66277 R26 2.30656 -0.00003 0.00000 -0.00006 -0.00006 2.30650 R27 2.66263 -0.00003 0.00000 -0.00020 -0.00020 2.66243 R28 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R29 2.12118 -0.00001 0.00000 -0.00023 -0.00022 2.12096 R30 2.87787 0.00003 0.00000 0.00034 0.00035 2.87822 R31 2.12808 0.00000 0.00000 -0.00007 -0.00007 2.12802 R32 2.12101 0.00001 0.00000 0.00014 0.00014 2.12115 A1 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10012 A2 2.10722 0.00000 0.00000 -0.00012 -0.00012 2.10710 A3 2.06321 0.00000 0.00000 0.00010 0.00010 2.06331 A4 2.10009 0.00000 0.00000 0.00007 0.00007 2.10016 A5 2.06332 0.00001 0.00000 -0.00005 -0.00006 2.06326 A6 2.10712 0.00000 0.00000 0.00004 0.00005 2.10716 A7 2.09384 0.00000 0.00000 0.00010 0.00010 2.09394 A8 1.68816 0.00001 0.00000 0.00115 0.00115 1.68931 A9 2.09347 -0.00001 0.00000 -0.00093 -0.00093 2.09254 A10 2.02888 0.00000 0.00000 0.00047 0.00047 2.02935 A11 2.09397 0.00000 0.00000 -0.00009 -0.00009 2.09389 A12 1.68843 0.00001 0.00000 0.00061 0.00062 1.68904 A13 2.09286 -0.00001 0.00000 0.00007 0.00007 2.09293 A14 2.02911 0.00001 0.00000 0.00004 0.00004 2.02916 A15 1.54678 -0.00001 0.00000 -0.00007 -0.00007 1.54671 A16 1.87732 0.00000 0.00000 0.00044 0.00044 1.87776 A17 1.74635 0.00001 0.00000 -0.00124 -0.00123 1.74511 A18 0.88591 -0.00001 0.00000 -0.00109 -0.00108 0.88482 A19 1.28929 -0.00001 0.00000 0.00086 0.00086 1.29015 A20 2.31757 0.00000 0.00000 0.00050 0.00049 2.31806 A21 1.56956 0.00001 0.00000 -0.00222 -0.00222 1.56734 A22 0.86069 -0.00001 0.00000 0.00001 0.00001 0.86070 A23 0.98335 -0.00001 0.00000 -0.00114 -0.00113 0.98221 A24 2.20153 0.00001 0.00000 0.00048 0.00049 2.20202 A25 2.10321 0.00000 0.00000 0.00011 0.00011 2.10331 A26 1.31202 0.00000 0.00000 -0.00114 -0.00114 1.31088 A27 0.91764 0.00000 0.00000 -0.00149 -0.00148 0.91616 A28 1.86753 -0.00001 0.00000 -0.00020 -0.00020 1.86733 A29 1.59086 0.00001 0.00000 0.00181 0.00181 1.59267 A30 1.73147 0.00001 0.00000 0.00346 0.00346 1.73492 A31 2.31934 0.00000 0.00000 -0.00128 -0.00128 2.31806 A32 2.55130 0.00000 0.00000 -0.00347 -0.00346 2.54784 A33 1.87783 0.00000 0.00000 -0.00047 -0.00047 1.87736 A34 1.54698 0.00000 0.00000 -0.00057 -0.00057 1.54641 A35 1.74477 0.00000 0.00000 0.00192 0.00192 1.74669 A36 0.88460 0.00000 0.00000 0.00110 0.00110 0.88570 A37 2.31809 0.00000 0.00000 -0.00037 -0.00038 2.31771 A38 1.29035 0.00000 0.00000 -0.00131 -0.00131 1.28905 A39 1.56717 0.00000 0.00000 0.00248 0.00249 1.56965 A40 0.86058 0.00000 0.00000 0.00022 0.00022 0.86079 A41 0.98192 0.00000 0.00000 0.00129 0.00129 0.98321 A42 2.20179 0.00000 0.00000 -0.00034 -0.00034 2.20145 A43 1.86742 0.00001 0.00000 0.00016 0.00017 1.86759 A44 1.59268 0.00000 0.00000 -0.00176 -0.00176 1.59092 A45 1.73494 0.00000 0.00000 -0.00323 -0.00323 1.73170 A46 2.10343 0.00000 0.00000 -0.00018 -0.00018 2.10325 A47 1.31117 0.00000 0.00000 0.00044 0.00044 1.31161 A48 0.91650 0.00000 0.00000 0.00070 0.00071 0.91721 A49 2.31763 0.00000 0.00000 0.00201 0.00202 2.31965 A50 2.54741 0.00000 0.00000 0.00383 0.00383 2.55124 A51 2.35212 -0.00001 0.00000 -0.00024 -0.00024 2.35187 A52 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A53 2.02829 0.00002 0.00000 0.00026 0.00027 2.02856 A54 2.35197 0.00001 0.00000 0.00020 0.00020 2.35216 A55 1.90270 0.00002 0.00000 0.00006 0.00005 1.90276 A56 2.02848 -0.00003 0.00000 -0.00025 -0.00025 2.02822 A57 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A58 1.87548 0.00001 0.00000 0.00029 0.00029 1.87577 A59 1.92110 0.00000 0.00000 0.00025 0.00025 1.92135 A60 1.98204 0.00000 0.00000 -0.00009 -0.00009 1.98195 A61 2.75874 0.00001 0.00000 0.00159 0.00158 2.76033 A62 1.55124 0.00000 0.00000 -0.00251 -0.00251 1.54873 A63 1.85768 0.00000 0.00000 -0.00013 -0.00014 1.85754 A64 1.90403 -0.00001 0.00000 -0.00057 -0.00057 1.90346 A65 1.91882 0.00000 0.00000 0.00023 0.00024 1.91906 A66 1.98197 0.00000 0.00000 0.00003 0.00003 1.98199 A67 1.87516 0.00000 0.00000 0.00054 0.00055 1.87572 A68 1.92146 0.00000 0.00000 -0.00036 -0.00036 1.92111 A69 1.54841 0.00000 0.00000 0.00247 0.00246 1.55087 A70 2.75971 0.00000 0.00000 -0.00054 -0.00055 2.75916 A71 1.90376 0.00000 0.00000 0.00002 0.00002 1.90378 A72 1.91888 0.00000 0.00000 0.00013 0.00014 1.91902 A73 1.85791 0.00000 0.00000 -0.00039 -0.00039 1.85752 D1 0.00050 0.00000 0.00000 -0.00085 -0.00085 -0.00035 D2 -2.97209 0.00000 0.00000 -0.00123 -0.00123 -2.97332 D3 2.97336 0.00000 0.00000 -0.00108 -0.00108 2.97228 D4 0.00078 0.00000 0.00000 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-0.00181 -0.00181 -2.37216 D60 -2.76193 0.00000 0.00000 -0.00268 -0.00268 -2.76461 D61 0.51021 -0.00001 0.00000 -0.00303 -0.00303 0.50718 D62 0.51935 0.00000 0.00000 -0.00463 -0.00463 0.51472 D63 -1.26267 0.00000 0.00000 -0.00174 -0.00174 -1.26441 D64 2.37188 0.00000 0.00000 -0.00099 -0.00099 2.37089 D65 0.00131 0.00000 0.00000 -0.00246 -0.00246 -0.00115 D66 -0.39028 0.00000 0.00000 -0.00332 -0.00332 -0.39360 D67 0.90277 -0.00001 0.00000 -0.00389 -0.00389 0.89889 D68 0.91191 -0.00001 0.00000 -0.00549 -0.00549 0.90642 D69 -0.87011 0.00000 0.00000 -0.00259 -0.00259 -0.87270 D70 2.76444 0.00000 0.00000 -0.00185 -0.00185 2.76259 D71 0.39387 0.00000 0.00000 -0.00331 -0.00331 0.39056 D72 0.00229 0.00000 0.00000 -0.00418 -0.00418 -0.00189 D73 1.20228 0.00000 0.00000 0.00035 0.00034 1.20263 D74 -1.94945 0.00000 0.00000 0.00046 0.00046 -1.94899 D75 0.79695 0.00000 0.00000 0.00075 0.00075 0.79770 D76 -2.35478 0.00000 0.00000 0.00086 0.00086 -2.35392 D77 -0.44478 0.00000 0.00000 0.00115 0.00114 -0.44364 D78 2.68668 0.00000 0.00000 0.00126 0.00126 2.68793 D79 -3.12603 0.00000 0.00000 0.00027 0.00027 -3.12577 D80 0.00542 0.00000 0.00000 0.00038 0.00038 0.00580 D81 1.26838 0.00000 0.00000 -0.00143 -0.00143 1.26695 D82 -1.88334 0.00000 0.00000 -0.00132 -0.00132 -1.88467 D83 0.72775 0.00000 0.00000 -0.00141 -0.00140 0.72635 D84 -2.42398 0.00000 0.00000 -0.00130 -0.00129 -2.42527 D85 0.09670 0.00000 0.00000 0.01004 0.01004 0.10674 D86 2.64164 0.00000 0.00000 0.00219 0.00219 2.64383 D87 1.51551 0.00000 0.00000 0.01211 0.01212 1.52763 D88 -2.22274 -0.00001 0.00000 0.00427 0.00427 -2.21847 D89 -2.54728 0.00001 0.00000 0.01224 0.01225 -2.53503 D90 -0.00234 0.00000 0.00000 0.00440 0.00440 0.00206 D91 -0.54547 0.00000 0.00000 0.01325 0.01325 -0.53222 D92 1.99947 0.00000 0.00000 0.00540 0.00540 2.00487 D93 -1.20279 0.00000 0.00000 0.00054 0.00054 -1.20225 D94 1.94895 0.00000 0.00000 0.00051 0.00051 1.94946 D95 -0.79783 0.00000 0.00000 0.00095 0.00095 -0.79689 D96 2.35391 0.00000 0.00000 0.00091 0.00091 2.35482 D97 3.12564 0.00000 0.00000 0.00023 0.00023 3.12588 D98 -0.00580 0.00000 0.00000 0.00020 0.00020 -0.00560 D99 0.44361 0.00000 0.00000 0.00099 0.00099 0.44460 D100 -2.68783 0.00000 0.00000 0.00096 0.00096 -2.68687 D101 -1.26723 0.00000 0.00000 -0.00096 -0.00096 -1.26819 D102 1.88451 0.00000 0.00000 -0.00099 -0.00099 1.88352 D103 -0.72713 0.00001 0.00000 -0.00007 -0.00007 -0.72721 D104 2.42461 0.00001 0.00000 -0.00010 -0.00011 2.42450 D105 -2.64436 0.00000 0.00000 0.00240 0.00241 -2.64195 D106 -0.10950 0.00001 0.00000 0.01126 0.01126 -0.09824 D107 -0.00234 0.00000 0.00000 0.00440 0.00440 0.00206 D108 2.53251 0.00001 0.00000 0.01326 0.01325 2.54576 D109 2.21789 0.00000 0.00000 0.00453 0.00453 2.22242 D110 -1.53044 0.00000 0.00000 0.01339 0.01338 -1.51706 D111 -2.00511 0.00000 0.00000 0.00507 0.00507 -2.00004 D112 0.52974 0.00000 0.00000 0.01392 0.01392 0.54366 D113 -0.00906 0.00000 0.00000 -0.00025 -0.00025 -0.00931 D114 3.12451 0.00000 0.00000 -0.00017 -0.00016 3.12435 D115 0.00920 0.00000 0.00000 0.00004 0.00003 0.00923 D116 -3.12436 0.00000 0.00000 0.00001 0.00001 -3.12435 D117 0.00338 0.00000 0.00000 -0.00577 -0.00577 -0.00239 D118 0.82756 0.00000 0.00000 -0.00386 -0.00386 0.82369 D119 -2.08725 0.00000 0.00000 -0.00650 -0.00650 -2.09375 D120 2.16480 0.00000 0.00000 -0.00611 -0.00612 2.15868 D121 -0.82297 0.00000 0.00000 -0.00418 -0.00418 -0.82715 D122 0.00121 0.00000 0.00000 -0.00227 -0.00227 -0.00106 D123 -2.91360 -0.00001 0.00000 -0.00491 -0.00491 -2.91851 D124 1.33845 -0.00001 0.00000 -0.00452 -0.00453 1.33393 D125 2.09464 0.00000 0.00000 -0.00586 -0.00586 2.08878 D126 2.91882 0.00000 0.00000 -0.00396 -0.00395 2.91487 D127 0.00401 0.00000 0.00000 -0.00659 -0.00659 -0.00258 D128 -2.02713 0.00000 0.00000 -0.00621 -0.00620 -2.03333 D129 -2.15758 -0.00001 0.00000 -0.00622 -0.00622 -2.16379 D130 -1.33340 0.00000 0.00000 -0.00431 -0.00431 -1.33771 D131 2.03498 -0.00001 0.00000 -0.00694 -0.00695 2.02803 D132 0.00384 -0.00001 0.00000 -0.00656 -0.00656 -0.00272 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010434 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-4.832310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035341 0.744647 -0.366152 2 1 0 1.476746 1.300140 -1.207567 3 6 0 1.091615 -0.651069 -0.335199 4 1 0 1.577492 -1.205985 -1.152130 5 6 0 0.348104 -1.318864 0.635298 6 1 0 0.226712 -2.413113 0.579889 7 6 0 0.238128 1.392766 0.574612 8 1 0 0.029206 2.470165 0.470789 9 6 0 -1.604021 -0.760528 -0.109041 10 1 0 -2.049665 -1.406007 0.652007 11 6 0 -1.660379 0.646506 -0.142366 12 1 0 -2.158462 1.289038 0.588114 13 6 0 -1.485288 -1.224832 -1.519175 14 6 0 -1.576331 1.051993 -1.572845 15 8 0 -1.592598 2.118379 -2.166386 16 8 0 -1.415302 -2.316024 -2.061615 17 8 0 -1.464266 -0.103112 -2.371698 18 6 0 0.152501 -0.700481 1.977202 19 1 0 1.017133 -1.017953 2.625096 20 1 0 -0.773584 -1.111742 2.459829 21 6 0 0.088971 0.820895 1.942958 22 1 0 0.921147 1.238400 2.576416 23 1 0 -0.870446 1.174694 2.405850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397193 2.171766 0.000000 4 H 2.171786 2.508762 1.100630 0.000000 5 C 2.394426 3.395463 1.393062 2.172334 0.000000 6 H 3.394160 4.306487 2.165697 2.506323 1.102355 7 C 1.393069 2.172307 2.394463 3.395444 2.714537 8 H 2.165684 2.506234 3.394175 4.306406 3.805982 9 C 3.049244 3.865778 2.707320 3.377646 2.162538 10 H 3.896052 4.818384 3.378187 4.056006 2.399410 11 C 2.706773 3.376899 3.048665 3.864603 2.915723 12 H 3.377479 4.054545 3.896090 4.817774 3.617492 13 C 3.400277 3.904643 2.893343 3.084753 2.830534 14 C 2.893337 3.084848 3.398547 3.901547 3.768329 15 O 3.469012 3.318090 4.269437 4.704210 4.840495 16 O 4.271763 4.708502 3.469471 3.319062 3.373021 17 O 3.314958 3.460328 3.313625 3.457740 3.715475 18 C 2.891213 3.987338 2.496312 3.475464 1.490424 19 H 3.471981 4.502677 2.983872 3.823191 2.120717 20 H 3.834652 4.932642 3.391661 4.310764 2.151743 21 C 2.496682 3.475831 2.891707 3.987920 2.521050 22 H 2.985890 3.825053 3.475147 4.506424 3.261275 23 H 3.391307 4.310665 3.833594 4.931456 3.292044 6 7 8 9 10 6 H 0.000000 7 C 3.805899 0.000000 8 H 4.888488 1.102369 0.000000 9 C 2.560712 2.915059 3.666198 0.000000 10 H 2.490253 3.615677 4.402187 1.092902 0.000000 11 C 3.666611 2.162242 2.560544 1.408557 2.235035 12 H 4.403981 2.398872 2.488919 2.234760 2.697997 13 C 2.957876 3.769075 4.461687 1.489347 2.250639 14 C 4.460066 2.831954 2.960642 2.329962 3.348996 15 O 5.602351 3.375077 3.115877 3.538490 4.535807 16 O 3.111782 4.841348 5.604220 2.503544 2.931603 17 O 4.111858 3.717060 4.114844 2.360370 3.344102 18 C 2.211582 2.521165 3.512475 2.727890 2.665229 19 H 2.598866 3.259278 4.217109 3.796343 3.667277 20 H 2.495663 3.293959 4.175022 2.722511 2.232307 21 C 3.512227 1.490522 2.211548 3.094805 3.346553 22 H 4.219230 2.120746 2.597397 4.193312 4.418367 23 H 4.172559 2.151727 2.496414 3.256976 3.335647 11 12 13 14 15 11 C 0.000000 12 H 1.092947 0.000000 13 C 2.329843 3.348637 0.000000 14 C 1.489213 2.250513 2.279276 0.000000 15 O 2.503530 2.931771 3.406972 1.220548 0.000000 16 O 3.538385 4.535397 1.220590 3.407105 4.439183 17 O 2.360151 3.343722 1.409075 1.408897 2.234647 18 C 3.097334 3.350866 3.896402 4.320053 5.306663 19 H 4.195037 4.422206 4.845606 5.351022 6.293296 20 H 3.263320 3.344391 4.043734 4.646354 5.701432 21 C 2.727492 2.665656 4.318525 3.897116 4.625781 22 H 3.795575 3.666047 5.350917 4.846495 5.439435 23 H 2.719629 2.230746 4.641291 4.042691 4.724129 16 17 18 19 20 16 O 0.000000 17 O 2.235067 0.000000 18 C 4.623855 4.678003 0.000000 19 H 5.437554 5.653514 1.126119 0.000000 20 H 4.722876 4.983776 1.122363 1.800772 0.000000 21 C 5.304688 4.677883 1.523087 2.169829 2.178587 22 H 6.293192 5.654527 2.170054 2.258918 2.899806 23 H 5.695633 4.981002 2.178634 2.901505 2.289124 21 22 23 21 C 0.000000 22 H 1.126097 0.000000 23 H 1.122464 1.800822 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 0.847575 -0.700317 1.435679 2 1 0 0.351729 -1.257079 2.245335 3 6 0 0.846734 0.696875 1.436880 4 1 0 0.349950 1.251682 2.247300 5 6 0 1.303089 1.356772 0.298065 6 1 0 1.152135 2.443748 0.193734 7 6 0 1.303928 -1.357763 0.295439 8 1 0 1.154074 -2.444738 0.189388 9 6 0 -0.277120 0.704100 -1.026143 10 1 0 0.143033 1.348728 -1.802262 11 6 0 -0.277940 -0.704457 -1.025991 12 1 0 0.140995 -1.349268 -1.802680 13 6 0 -1.466735 1.140067 -0.243262 14 6 0 -1.467763 -1.139209 -0.243007 15 8 0 -1.950839 -2.218823 0.058337 16 8 0 -1.948636 2.220359 0.057703 17 8 0 -2.155157 0.000681 0.218655 18 6 0 2.401787 0.762253 -0.514814 19 1 0 3.376295 1.128784 -0.085707 20 1 0 2.353857 1.147348 -1.567954 21 6 0 2.401195 -0.760831 -0.517785 22 1 0 3.376391 -1.130123 -0.092683 23 1 0 2.350098 -1.141768 -1.572395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576879 0.8579324 0.6508755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6056817879 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=895364. SCF Done: E(RAM1) = -0.515045014079E-01 A.U. after 18 cycles Convg = 0.6563D-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 -0.000018261 0.000014275 -0.000052305 2 1 -0.000002387 -0.000000188 -0.000005052 3 6 0.000011714 -0.000015735 -0.000039566 4 1 -0.000004595 0.000002101 -0.000007028 5 6 0.000003109 -0.000012254 -0.000028612 6 1 -0.000001370 -0.000003487 0.000008011 7 6 -0.000000583 -0.000006792 0.000001976 8 1 0.000005516 -0.000002054 0.000009036 9 6 0.000089565 0.000038661 -0.000170865 10 1 -0.000015536 0.000014946 0.000003879 11 6 0.000008310 -0.000050524 0.000084524 12 1 -0.000009413 0.000007362 -0.000012181 13 6 0.000004321 0.000032915 0.000031577 14 6 0.000016726 -0.000040315 0.000020844 15 8 -0.000004836 0.000065558 -0.000000555 16 8 -0.000005539 0.000087564 0.000008866 17 8 -0.000001298 -0.000162671 0.000047969 18 6 -0.000018507 0.000115352 0.000087440 19 1 0.000014552 -0.000024921 -0.000021412 20 1 -0.000045043 0.000009478 0.000012525 21 6 -0.000051497 -0.000037194 0.000028957 22 1 0.000015740 -0.000006524 -0.000013955 23 1 0.000009310 -0.000025553 0.000005926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170865 RMS 0.000043755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122348 RMS 0.000017311 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Eigenvalues --- -0.06932 0.00024 0.00174 0.00308 0.00367 Eigenvalues --- 0.00537 0.00820 0.00859 0.00947 0.01069 Eigenvalues --- 0.01253 0.01347 0.01461 0.01568 0.01815 Eigenvalues --- 0.01833 0.02009 0.02043 0.02169 0.02256 Eigenvalues --- 0.02584 0.02745 0.02894 0.03181 0.03357 Eigenvalues --- 0.04505 0.04670 0.04957 0.04981 0.05407 Eigenvalues --- 0.05894 0.06714 0.08072 0.09383 0.09933 Eigenvalues --- 0.11323 0.11454 0.11618 0.11853 0.15542 Eigenvalues --- 0.19232 0.20394 0.22229 0.23737 0.25567 Eigenvalues --- 0.28398 0.28639 0.28955 0.29616 0.31049 Eigenvalues --- 0.34626 0.35171 0.35639 0.35838 0.39805 Eigenvalues --- 0.41338 0.41528 0.48498 0.53851 0.54915 Eigenvalues --- 0.60720 0.94259 0.957531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43105 0.42306 0.26876 0.21227 0.15485 R17 R22 D24 D118 D35 1 0.14063 0.13776 0.13750 0.12525 -0.12252 RFO step: Lambda0=1.922068950D-08 Lambda=-6.56580790D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079943 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64031 0.00001 0.00000 0.00011 0.00011 2.64042 R3 2.63252 0.00003 0.00000 -0.00003 -0.00003 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63251 0.00003 0.00000 0.00000 0.00000 2.63250 R6 2.08315 0.00000 0.00000 0.00003 0.00003 2.08318 R7 4.08660 -0.00002 0.00000 -0.00034 -0.00034 4.08627 R8 2.81649 0.00006 0.00000 0.00023 0.00023 2.81672 R9 4.83904 -0.00001 0.00000 0.00019 0.00019 4.83923 R10 2.08318 -0.00001 0.00000 0.00000 0.00000 2.08318 R11 4.08605 -0.00002 0.00000 0.00020 0.00020 4.08625 R12 2.81668 0.00002 0.00000 0.00000 0.00000 2.81668 R13 4.83873 -0.00001 0.00000 0.00064 0.00064 4.83936 R14 2.06529 0.00002 0.00000 0.00007 0.00007 2.06535 R15 2.66179 -0.00007 0.00000 -0.00011 -0.00011 2.66168 R16 2.81446 -0.00006 0.00000 -0.00033 -0.00033 2.81413 R17 5.15497 0.00000 0.00000 -0.00001 -0.00001 5.15495 R18 5.14480 0.00001 0.00000 -0.00146 -0.00146 5.14334 R19 4.25309 -0.00003 0.00000 -0.00016 -0.00016 4.25293 R20 2.06537 0.00000 0.00000 -0.00004 -0.00004 2.06533 R21 2.81420 -0.00002 0.00000 0.00007 0.00007 2.81428 R22 5.15421 -0.00001 0.00000 0.00047 0.00047 5.15468 R23 5.13935 0.00000 0.00000 0.00215 0.00215 5.14150 R24 2.30658 -0.00008 0.00000 -0.00006 -0.00006 2.30652 R25 2.66277 -0.00012 0.00000 -0.00025 -0.00025 2.66251 R26 2.30650 0.00006 0.00000 0.00006 0.00006 2.30656 R27 2.66243 0.00004 0.00000 0.00015 0.00015 2.66258 R28 2.12806 0.00001 0.00000 0.00000 0.00000 2.12806 R29 2.12096 0.00002 0.00000 0.00011 0.00011 2.12107 R30 2.87822 -0.00007 0.00000 -0.00024 -0.00024 2.87798 R31 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R32 2.12115 -0.00001 0.00000 -0.00004 -0.00004 2.12111 A1 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A2 2.10710 0.00000 0.00000 0.00005 0.00005 2.10716 A3 2.06331 -0.00001 0.00000 -0.00004 -0.00004 2.06327 A4 2.10016 0.00001 0.00000 -0.00003 -0.00003 2.10013 A5 2.06326 -0.00002 0.00000 -0.00003 -0.00003 2.06323 A6 2.10716 0.00001 0.00000 0.00002 0.00002 2.10718 A7 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A8 1.68931 -0.00001 0.00000 -0.00079 -0.00079 1.68852 A9 2.09254 0.00002 0.00000 0.00050 0.00050 2.09304 A10 2.02935 -0.00001 0.00000 -0.00029 -0.00029 2.02906 A11 2.09389 0.00000 0.00000 -0.00001 -0.00001 2.09388 A12 1.68904 -0.00001 0.00000 -0.00059 -0.00059 1.68845 A13 2.09293 0.00002 0.00000 0.00027 0.00027 2.09319 A14 2.02916 -0.00002 0.00000 -0.00018 -0.00018 2.02898 A15 1.54671 0.00001 0.00000 0.00014 0.00014 1.54685 A16 1.87776 0.00000 0.00000 -0.00005 -0.00005 1.87771 A17 1.74511 -0.00001 0.00000 0.00028 0.00028 1.74539 A18 0.88482 0.00002 0.00000 0.00031 0.00031 0.88514 A19 1.29015 0.00001 0.00000 -0.00018 -0.00018 1.28997 A20 2.31806 0.00001 0.00000 -0.00007 -0.00007 2.31799 A21 1.56734 -0.00001 0.00000 0.00068 0.00068 1.56802 A22 0.86070 0.00001 0.00000 -0.00004 -0.00004 0.86066 A23 0.98221 0.00001 0.00000 0.00030 0.00030 0.98251 A24 2.20202 -0.00002 0.00000 -0.00047 -0.00047 2.20155 A25 2.10331 0.00001 0.00000 0.00007 0.00007 2.10339 A26 1.31088 0.00000 0.00000 0.00045 0.00045 1.31134 A27 0.91616 -0.00001 0.00000 0.00057 0.00057 0.91673 A28 1.86733 0.00002 0.00000 0.00022 0.00022 1.86754 A29 1.59267 -0.00001 0.00000 -0.00061 -0.00061 1.59206 A30 1.73492 -0.00001 0.00000 -0.00123 -0.00123 1.73369 A31 2.31806 0.00000 0.00000 0.00028 0.00028 2.31834 A32 2.54784 0.00000 0.00000 0.00102 0.00102 2.54887 A33 1.87736 0.00001 0.00000 0.00008 0.00008 1.87743 A34 1.54641 0.00000 0.00000 0.00035 0.00035 1.54676 A35 1.74669 -0.00001 0.00000 -0.00081 -0.00081 1.74588 A36 0.88570 0.00001 0.00000 -0.00029 -0.00029 0.88541 A37 2.31771 0.00001 0.00000 -0.00001 -0.00001 2.31770 A38 1.28905 0.00000 0.00000 0.00051 0.00051 1.28956 A39 1.56965 0.00000 0.00000 -0.00088 -0.00088 1.56877 A40 0.86079 0.00000 0.00000 -0.00015 -0.00015 0.86065 A41 0.98321 0.00000 0.00000 -0.00040 -0.00040 0.98282 A42 2.20145 0.00001 0.00000 0.00035 0.00035 2.20180 A43 1.86759 -0.00001 0.00000 -0.00018 -0.00018 1.86741 A44 1.59092 0.00001 0.00000 0.00058 0.00058 1.59150 A45 1.73170 0.00000 0.00000 0.00104 0.00104 1.73275 A46 2.10325 0.00000 0.00000 -0.00002 -0.00002 2.10322 A47 1.31161 0.00000 0.00000 0.00006 0.00006 1.31167 A48 0.91721 0.00000 0.00000 0.00000 0.00000 0.91720 A49 2.31965 0.00000 0.00000 -0.00084 -0.00084 2.31881 A50 2.55124 0.00000 0.00000 -0.00128 -0.00128 2.54996 A51 2.35187 0.00002 0.00000 0.00024 0.00024 2.35211 A52 1.90272 0.00002 0.00000 0.00000 0.00000 1.90271 A53 2.02856 -0.00005 0.00000 -0.00024 -0.00024 2.02832 A54 2.35216 -0.00002 0.00000 -0.00021 -0.00021 2.35196 A55 1.90276 -0.00002 0.00000 -0.00005 -0.00005 1.90271 A56 2.02822 0.00005 0.00000 0.00025 0.00025 2.02848 A57 1.88434 -0.00001 0.00000 0.00001 0.00001 1.88435 A58 1.87577 -0.00001 0.00000 -0.00038 -0.00038 1.87539 A59 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92133 A60 1.98195 0.00000 0.00000 0.00001 0.00001 1.98196 A61 2.76033 -0.00002 0.00000 -0.00083 -0.00083 2.75950 A62 1.54873 0.00000 0.00000 0.00073 0.00073 1.54946 A63 1.85754 0.00001 0.00000 0.00025 0.00025 1.85778 A64 1.90346 0.00002 0.00000 0.00034 0.00034 1.90380 A65 1.91906 -0.00001 0.00000 -0.00017 -0.00017 1.91889 A66 1.98199 0.00000 0.00000 0.00002 0.00002 1.98202 A67 1.87572 0.00000 0.00000 -0.00017 -0.00017 1.87554 A68 1.92111 0.00001 0.00000 0.00020 0.00020 1.92131 A69 1.55087 0.00000 0.00000 -0.00070 -0.00070 1.55017 A70 2.75916 0.00000 0.00000 0.00016 0.00016 2.75932 A71 1.90378 0.00000 0.00000 0.00003 0.00003 1.90381 A72 1.91902 -0.00001 0.00000 -0.00020 -0.00020 1.91881 A73 1.85752 0.00000 0.00000 0.00013 0.00013 1.85765 D1 -0.00035 0.00000 0.00000 0.00020 0.00020 -0.00015 D2 -2.97332 0.00000 0.00000 0.00045 0.00045 -2.97286 D3 2.97228 0.00001 0.00000 0.00032 0.00032 2.97260 D4 -0.00069 0.00001 0.00000 0.00058 0.00058 -0.00011 D5 0.01866 0.00000 0.00000 -0.00034 -0.00034 0.01832 D6 1.82244 0.00000 0.00000 -0.00040 -0.00040 1.82204 D7 -2.72307 -0.00001 0.00000 -0.00054 -0.00054 -2.72361 D8 -2.95326 -0.00001 0.00000 -0.00046 -0.00046 -2.95372 D9 -1.14948 -0.00001 0.00000 -0.00052 -0.00052 -1.15000 D10 0.58819 -0.00001 0.00000 -0.00066 -0.00066 0.58753 D11 2.95337 0.00000 0.00000 0.00020 0.00020 2.95357 D12 1.14953 0.00000 0.00000 0.00037 0.00037 1.14990 D13 -0.58843 0.00001 0.00000 0.00067 0.00067 -0.58776 D14 -0.01890 0.00000 0.00000 0.00046 0.00046 -0.01843 D15 -1.82274 0.00000 0.00000 0.00063 0.00063 -1.82211 D16 2.72249 0.00001 0.00000 0.00093 0.00093 2.72342 D17 3.05213 0.00000 0.00000 -0.00107 -0.00107 3.05105 D18 -1.00216 -0.00002 0.00000 -0.00153 -0.00153 -1.00370 D19 0.94449 -0.00001 0.00000 -0.00120 -0.00120 0.94329 D20 -2.53498 -0.00001 0.00000 -0.00004 -0.00004 -2.53502 D21 -1.54239 -0.00002 0.00000 -0.00194 -0.00195 -1.54434 D22 2.72460 -0.00002 0.00000 -0.00202 -0.00202 2.72259 D23 0.56445 -0.00001 0.00000 -0.00178 -0.00178 0.56266 D24 1.21331 -0.00001 0.00000 -0.00144 -0.00144 1.21187 D25 -0.80288 -0.00001 0.00000 -0.00151 -0.00151 -0.80439 D26 -2.96303 0.00000 0.00000 -0.00128 -0.00128 -2.96431 D27 1.00533 0.00001 0.00000 -0.00084 -0.00084 1.00449 D28 -3.04977 0.00002 0.00000 -0.00032 -0.00032 -3.05008 D29 -0.94214 0.00002 0.00000 -0.00034 -0.00034 -0.94247 D30 2.53448 0.00001 0.00000 0.00039 0.00039 2.53487 D31 -0.56094 0.00001 0.00000 -0.00056 -0.00056 -0.56150 D32 1.54629 0.00001 0.00000 -0.00063 -0.00063 1.54566 D33 -2.72088 0.00002 0.00000 -0.00047 -0.00047 -2.72135 D34 2.96618 0.00000 0.00000 -0.00079 -0.00079 2.96539 D35 -1.20977 0.00001 0.00000 -0.00086 -0.00086 -1.21063 D36 0.80624 0.00001 0.00000 -0.00069 -0.00069 0.80555 D37 -0.00184 0.00000 0.00000 0.00138 0.00138 -0.00045 D38 0.00570 0.00000 0.00000 0.00192 0.00192 0.00762 D39 -1.77343 -0.00001 0.00000 0.00069 0.00069 -1.77274 D40 1.86187 -0.00001 0.00000 0.00043 0.00043 1.86229 D41 -0.51017 -0.00001 0.00000 0.00114 0.00114 -0.50902 D42 -0.90262 -0.00001 0.00000 0.00140 0.00140 -0.90122 D43 -0.01116 0.00001 0.00000 0.00219 0.00219 -0.00897 D44 -0.00363 0.00001 0.00000 0.00273 0.00273 -0.00090 D45 -1.78275 0.00000 0.00000 0.00150 0.00150 -1.78125 D46 1.85254 0.00000 0.00000 0.00123 0.00123 1.85378 D47 -0.51949 0.00001 0.00000 0.00195 0.00195 -0.51754 D48 -0.91194 0.00001 0.00000 0.00221 0.00221 -0.90973 D49 1.77074 0.00001 0.00000 0.00131 0.00131 1.77205 D50 1.77828 0.00000 0.00000 0.00185 0.00185 1.78012 D51 -0.00085 -0.00001 0.00000 0.00062 0.00062 -0.00023 D52 -2.64873 0.00000 0.00000 0.00035 0.00035 -2.64839 D53 1.26241 0.00000 0.00000 0.00107 0.00107 1.26348 D54 0.86996 0.00000 0.00000 0.00132 0.00132 0.87129 D55 -1.86383 0.00001 0.00000 0.00100 0.00100 -1.86283 D56 -1.85629 0.00000 0.00000 0.00154 0.00154 -1.85475 D57 2.64777 0.00000 0.00000 0.00031 0.00031 2.64807 D58 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D59 -2.37216 0.00000 0.00000 0.00076 0.00076 -2.37140 D60 -2.76461 0.00000 0.00000 0.00102 0.00102 -2.76359 D61 0.50718 0.00001 0.00000 0.00110 0.00110 0.50828 D62 0.51472 0.00000 0.00000 0.00164 0.00164 0.51636 D63 -1.26441 0.00000 0.00000 0.00041 0.00041 -1.26400 D64 2.37089 0.00000 0.00000 0.00014 0.00014 2.37103 D65 -0.00115 0.00000 0.00000 0.00086 0.00086 -0.00029 D66 -0.39360 0.00000 0.00000 0.00112 0.00112 -0.39248 D67 0.89889 0.00002 0.00000 0.00138 0.00138 0.90027 D68 0.90642 0.00001 0.00000 0.00192 0.00192 0.90834 D69 -0.87270 0.00000 0.00000 0.00069 0.00069 -0.87202 D70 2.76259 0.00001 0.00000 0.00042 0.00042 2.76302 D71 0.39056 0.00001 0.00000 0.00114 0.00114 0.39170 D72 -0.00189 0.00001 0.00000 0.00140 0.00140 -0.00050 D73 1.20263 0.00000 0.00000 -0.00007 -0.00007 1.20255 D74 -1.94899 0.00000 0.00000 -0.00015 -0.00014 -1.94913 D75 0.79770 0.00000 0.00000 -0.00023 -0.00023 0.79746 D76 -2.35392 0.00000 0.00000 -0.00030 -0.00030 -2.35422 D77 -0.44364 0.00000 0.00000 -0.00043 -0.00043 -0.44406 D78 2.68793 -0.00001 0.00000 -0.00050 -0.00050 2.68743 D79 -3.12577 0.00001 0.00000 0.00005 0.00005 -3.12572 D80 0.00580 0.00000 0.00000 -0.00002 -0.00002 0.00578 D81 1.26695 0.00000 0.00000 0.00055 0.00055 1.26750 D82 -1.88467 0.00000 0.00000 0.00048 0.00048 -1.88419 D83 0.72635 0.00000 0.00000 0.00071 0.00071 0.72706 D84 -2.42527 -0.00001 0.00000 0.00064 0.00064 -2.42463 D85 0.10674 0.00000 0.00000 -0.00228 -0.00228 0.10446 D86 2.64383 0.00001 0.00000 -0.00056 -0.00056 2.64327 D87 1.52763 0.00001 0.00000 -0.00288 -0.00288 1.52475 D88 -2.21847 0.00002 0.00000 -0.00116 -0.00116 -2.21963 D89 -2.53503 -0.00001 0.00000 -0.00326 -0.00326 -2.53829 D90 0.00206 -0.00001 0.00000 -0.00154 -0.00154 0.00052 D91 -0.53222 0.00000 0.00000 -0.00345 -0.00345 -0.53567 D92 2.00487 0.00001 0.00000 -0.00173 -0.00173 2.00314 D93 -1.20225 0.00000 0.00000 -0.00057 -0.00057 -1.20281 D94 1.94946 0.00000 0.00000 -0.00034 -0.00034 1.94912 D95 -0.79689 0.00001 0.00000 -0.00071 -0.00071 -0.79760 D96 2.35482 0.00001 0.00000 -0.00049 -0.00049 2.35433 D97 3.12588 0.00000 0.00000 -0.00027 -0.00027 3.12561 D98 -0.00560 0.00000 0.00000 -0.00004 -0.00004 -0.00564 D99 0.44460 0.00000 0.00000 -0.00065 -0.00065 0.44395 D100 -2.68687 0.00000 0.00000 -0.00043 -0.00042 -2.68730 D101 -1.26819 0.00000 0.00000 -0.00011 -0.00011 -1.26831 D102 1.88352 0.00000 0.00000 0.00011 0.00011 1.88363 D103 -0.72721 -0.00001 0.00000 -0.00059 -0.00059 -0.72780 D104 2.42450 -0.00001 0.00000 -0.00037 -0.00037 2.42413 D105 -2.64195 -0.00001 0.00000 -0.00072 -0.00072 -2.64267 D106 -0.09824 -0.00001 0.00000 -0.00310 -0.00310 -0.10134 D107 0.00206 -0.00001 0.00000 -0.00154 -0.00154 0.00052 D108 2.54576 -0.00001 0.00000 -0.00392 -0.00392 2.54185 D109 2.22242 0.00000 0.00000 -0.00137 -0.00137 2.22105 D110 -1.51706 0.00000 0.00000 -0.00375 -0.00375 -1.52081 D111 -2.00004 0.00000 0.00000 -0.00151 -0.00151 -2.00155 D112 0.54366 0.00000 0.00000 -0.00388 -0.00388 0.53978 D113 -0.00931 0.00000 0.00000 0.00000 0.00000 -0.00931 D114 3.12435 0.00000 0.00000 -0.00006 -0.00006 3.12429 D115 0.00923 0.00000 0.00000 0.00003 0.00003 0.00926 D116 -3.12435 0.00000 0.00000 0.00021 0.00021 -3.12414 D117 -0.00239 0.00000 0.00000 0.00163 0.00163 -0.00076 D118 0.82369 -0.00001 0.00000 0.00111 0.00111 0.82481 D119 -2.09375 0.00000 0.00000 0.00182 0.00182 -2.09194 D120 2.15868 0.00000 0.00000 0.00176 0.00176 2.16044 D121 -0.82715 0.00001 0.00000 0.00132 0.00132 -0.82584 D122 -0.00106 0.00000 0.00000 0.00080 0.00080 -0.00027 D123 -2.91851 0.00001 0.00000 0.00150 0.00150 -2.91701 D124 1.33393 0.00001 0.00000 0.00144 0.00144 1.33537 D125 2.08878 0.00000 0.00000 0.00139 0.00139 2.09017 D126 2.91487 -0.00001 0.00000 0.00087 0.00087 2.91574 D127 -0.00258 -0.00001 0.00000 0.00157 0.00157 -0.00101 D128 -2.03333 0.00000 0.00000 0.00151 0.00151 -2.03181 D129 -2.16379 0.00000 0.00000 0.00178 0.00178 -2.16201 D130 -1.33771 0.00000 0.00000 0.00126 0.00126 -1.33644 D131 2.02803 0.00000 0.00000 0.00197 0.00197 2.03000 D132 -0.00272 0.00001 0.00000 0.00191 0.00191 -0.00081 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003526 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.186786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034486 0.744347 -0.366881 2 1 0 1.475012 1.299526 -1.208965 3 6 0 1.091068 -0.651399 -0.335303 4 1 0 1.576478 -1.206580 -1.152332 5 6 0 0.348126 -1.318857 0.635859 6 1 0 0.227083 -2.413193 0.581131 7 6 0 0.238113 1.392715 0.574403 8 1 0 0.029205 2.470113 0.470535 9 6 0 -1.603561 -0.761074 -0.109520 10 1 0 -2.049617 -1.406902 0.651040 11 6 0 -1.660554 0.645900 -0.141894 12 1 0 -2.158861 1.288008 0.588776 13 6 0 -1.484093 -1.224605 -1.519662 14 6 0 -1.576195 1.052164 -1.572175 15 8 0 -1.592992 2.118983 -2.164989 16 8 0 -1.413437 -2.315354 -2.062837 17 8 0 -1.463275 -0.102580 -2.371566 18 6 0 0.151886 -0.700003 1.977589 19 1 0 1.015805 -1.018393 2.625984 20 1 0 -0.775108 -1.110289 2.459441 21 6 0 0.089589 0.821291 1.943003 22 1 0 0.922740 1.238311 2.575526 23 1 0 -0.869145 1.175786 2.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397249 2.171821 0.000000 4 H 2.171821 2.508798 1.100631 0.000000 5 C 2.394450 3.395464 1.393061 2.172345 0.000000 6 H 3.394214 4.306513 2.165696 2.506327 1.102370 7 C 1.393056 2.172326 2.394472 3.395463 2.714498 8 H 2.165669 2.506262 3.394225 4.306486 3.805961 9 C 3.048249 3.864255 2.706295 3.376179 2.162359 10 H 3.895604 4.817404 3.377508 4.054732 2.399407 11 C 2.706206 3.376039 3.048247 3.864071 2.915470 12 H 3.377324 4.054262 3.895800 4.817384 3.617036 13 C 3.398369 3.901803 2.891837 3.082588 2.830580 14 C 2.891910 3.082689 3.397980 3.900967 3.768311 15 O 3.467918 3.316344 4.269302 4.704294 4.840602 16 O 4.269703 4.705272 3.467804 3.316322 3.373288 17 O 3.312832 3.457032 3.312437 3.456219 3.715523 18 C 2.891656 3.987845 2.496776 3.475988 1.490546 19 H 3.473448 4.504492 2.984889 3.824322 2.120535 20 H 3.834372 4.932287 3.391723 4.310932 2.151884 21 C 2.496861 3.476062 2.891790 3.988007 2.521051 22 H 2.985674 3.825065 3.474516 4.505752 3.260613 23 H 3.391583 4.310868 3.834024 4.931898 3.292560 6 7 8 9 10 6 H 0.000000 7 C 3.805930 0.000000 8 H 4.888565 1.102369 0.000000 9 C 2.560811 2.915188 3.666464 0.000000 10 H 2.490155 3.616274 4.402878 1.092937 0.000000 11 C 3.666604 2.162348 2.560881 1.408499 2.234751 12 H 4.403598 2.399303 2.489777 2.234885 2.697842 13 C 2.958748 3.768482 4.461154 1.489172 2.250555 14 C 4.460632 2.831163 2.959824 2.329794 3.348705 15 O 5.603076 3.374118 3.114611 3.538331 4.535459 16 O 3.113108 4.840705 5.603560 2.503474 2.931747 17 O 4.112743 3.716094 4.113853 2.360116 3.343830 18 C 2.211509 2.521078 3.512250 2.727883 2.665718 19 H 2.597879 3.259944 4.217703 3.796086 3.667172 20 H 2.495996 3.293177 4.173961 2.721736 2.232189 21 C 3.512192 1.490521 2.211430 3.095721 3.348166 22 H 4.218417 2.120625 2.597446 4.193950 4.419922 23 H 4.173161 2.151855 2.496225 3.259183 3.338595 11 12 13 14 15 11 C 0.000000 12 H 1.092928 0.000000 13 C 2.329843 3.348738 0.000000 14 C 1.489252 2.250518 2.279236 0.000000 15 O 2.503488 2.931543 3.407034 1.220578 0.000000 16 O 3.538377 4.535518 1.220559 3.406966 4.439146 17 O 2.360207 3.343830 1.408940 1.408975 2.234914 18 C 3.096546 3.349707 3.896459 4.319396 5.305867 19 H 4.194510 4.421335 4.845450 5.350721 6.293041 20 H 3.261159 3.341555 4.043388 4.644554 5.699341 21 C 2.727739 2.665949 4.318821 3.896744 4.625006 22 H 3.795884 3.666867 5.350642 4.845901 5.438472 23 H 2.720764 2.231792 4.642902 4.043122 4.723783 16 17 18 19 20 16 O 0.000000 17 O 2.234762 0.000000 18 C 4.624352 4.677692 0.000000 19 H 5.437680 5.653322 1.126119 0.000000 20 H 4.723415 4.982738 1.122423 1.800986 0.000000 21 C 5.305128 4.677652 1.522962 2.169972 2.178397 22 H 6.292907 5.653740 2.169979 2.259186 2.900360 23 H 5.697480 4.981893 2.178358 2.900954 2.288616 21 22 23 21 C 0.000000 22 H 1.126114 0.000000 23 H 1.122441 1.800904 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 0.845877 -0.699032 1.435883 2 1 0 0.348723 -1.255024 2.245267 3 6 0 0.845697 0.698218 1.436149 4 1 0 0.348281 1.253775 2.245667 5 6 0 1.303324 1.357097 0.297258 6 1 0 1.153142 2.444118 0.192144 7 6 0 1.303534 -1.357401 0.296714 8 1 0 1.153712 -2.444447 0.191340 9 6 0 -0.277102 0.704085 -1.026232 10 1 0 0.142680 1.348547 -1.802739 11 6 0 -0.277372 -0.704415 -1.026197 12 1 0 0.141900 -1.349295 -1.802619 13 6 0 -1.466630 1.139783 -0.243400 14 6 0 -1.467116 -1.139453 -0.243175 15 8 0 -1.949884 -2.219321 0.057876 16 8 0 -1.948962 2.219824 0.057651 17 8 0 -2.154743 0.000379 0.218522 18 6 0 2.401888 0.761582 -0.515299 19 1 0 3.376283 1.129311 -0.086960 20 1 0 2.353253 1.144973 -1.569092 21 6 0 2.401632 -0.761380 -0.516053 22 1 0 3.376324 -1.129874 -0.089063 23 1 0 2.352013 -1.143642 -1.570229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578156 0.8581602 0.6509854 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6275936917 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=895364. SCF Done: E(RAM1) = -0.515047730338E-01 A.U. after 11 cycles Convg = 0.5755D-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 0.000007842 -0.000010601 0.000014250 2 1 0.000000070 -0.000000046 0.000001403 3 6 -0.000002174 0.000012640 0.000011391 4 1 0.000001179 -0.000000477 0.000002168 5 6 -0.000009774 0.000000641 0.000003262 6 1 0.000001451 0.000001856 -0.000000337 7 6 -0.000008006 0.000008700 -0.000011256 8 1 -0.000001642 0.000000310 -0.000003546 9 6 -0.000019169 0.000000008 0.000054646 10 1 0.000005230 -0.000004886 -0.000005624 11 6 0.000014208 -0.000002284 -0.000024453 12 1 0.000000762 -0.000005329 0.000003250 13 6 0.000001970 0.000005270 -0.000011281 14 6 -0.000016068 0.000014353 -0.000001604 15 8 0.000008701 -0.000032703 0.000002846 16 8 0.000000178 -0.000033820 -0.000005219 17 8 -0.000002338 0.000052790 -0.000015178 18 6 0.000015712 -0.000001053 -0.000023676 19 1 -0.000005181 0.000000374 0.000004720 20 1 0.000001318 -0.000003338 -0.000000129 21 6 -0.000001242 -0.000006011 0.000013423 22 1 0.000004810 -0.000002584 -0.000005016 23 1 0.000002166 0.000006190 -0.000004039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054646 RMS 0.000013476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032556 RMS 0.000005264 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Eigenvalues --- -0.06928 -0.00077 0.00159 0.00297 0.00384 Eigenvalues --- 0.00559 0.00820 0.00860 0.00950 0.01103 Eigenvalues --- 0.01247 0.01353 0.01458 0.01570 0.01813 Eigenvalues --- 0.01830 0.02008 0.02040 0.02171 0.02246 Eigenvalues --- 0.02583 0.02780 0.02902 0.03204 0.03380 Eigenvalues --- 0.04511 0.04684 0.04965 0.04992 0.05410 Eigenvalues --- 0.05929 0.06731 0.08081 0.09391 0.09945 Eigenvalues --- 0.11327 0.11455 0.11619 0.11865 0.15583 Eigenvalues --- 0.19244 0.20402 0.22267 0.23768 0.25577 Eigenvalues --- 0.28363 0.28640 0.28981 0.29637 0.31108 Eigenvalues --- 0.34717 0.35215 0.35682 0.35841 0.39814 Eigenvalues --- 0.41338 0.41533 0.48672 0.54076 0.54928 Eigenvalues --- 0.60758 0.94333 0.957831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43084 0.42351 0.26894 0.21389 0.15366 R17 R22 D24 D118 D35 1 0.14047 0.13748 0.13737 0.12509 -0.12182 RFO step: Lambda0=9.314334026D-12 Lambda=-7.69413395D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01558036 RMS(Int)= 0.00026425 Iteration 2 RMS(Cart)= 0.00021163 RMS(Int)= 0.00010864 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 -0.00006 -0.00006 2.07984 R2 2.64042 -0.00001 0.00000 -0.00072 -0.00068 2.63974 R3 2.63249 -0.00001 0.00000 -0.00029 -0.00029 2.63220 R4 2.07989 0.00000 0.00000 0.00007 0.00007 2.07996 R5 2.63250 -0.00001 0.00000 -0.00015 -0.00010 2.63240 R6 2.08318 0.00000 0.00000 -0.00022 -0.00019 2.08299 R7 4.08627 0.00000 0.00000 -0.00154 -0.00151 4.08476 R8 2.81672 -0.00001 0.00000 -0.00057 -0.00045 2.81627 R9 4.83923 0.00000 0.00000 -0.00096 -0.00089 4.83834 R10 2.08318 0.00000 0.00000 -0.00036 -0.00029 2.08289 R11 4.08625 0.00000 0.00000 0.00433 0.00430 4.09054 R12 2.81668 0.00000 0.00000 0.00131 0.00141 2.81809 R13 4.83936 0.00000 0.00000 -0.00281 -0.00277 4.83659 R14 2.06535 -0.00001 0.00000 -0.00043 -0.00037 2.06498 R15 2.66168 0.00000 0.00000 -0.00028 -0.00059 2.66109 R16 2.81413 0.00002 0.00000 0.00480 0.00482 2.81895 R17 5.15495 0.00000 0.00000 0.00033 0.00018 5.15513 R18 5.14334 0.00000 0.00000 -0.02081 -0.02092 5.12242 R19 4.25293 0.00001 0.00000 -0.00063 -0.00070 4.25223 R20 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06533 R21 2.81428 0.00000 0.00000 -0.00203 -0.00205 2.81223 R22 5.15468 0.00000 0.00000 -0.00143 -0.00162 5.15306 R23 5.14150 0.00000 0.00000 0.01651 0.01644 5.15794 R24 2.30652 0.00003 0.00000 0.00080 0.00080 2.30732 R25 2.66251 0.00003 0.00000 0.00142 0.00152 2.66403 R26 2.30656 -0.00003 0.00000 -0.00093 -0.00093 2.30563 R27 2.66258 -0.00002 0.00000 -0.00075 -0.00065 2.66193 R28 2.12806 0.00000 0.00000 -0.00015 -0.00015 2.12791 R29 2.12107 0.00000 0.00000 0.00076 0.00097 2.12205 R30 2.87798 0.00000 0.00000 -0.00010 0.00004 2.87802 R31 2.12805 0.00000 0.00000 0.00011 0.00011 2.12816 R32 2.12111 0.00000 0.00000 -0.00078 -0.00045 2.12066 A1 2.10013 0.00000 0.00000 -0.00019 -0.00015 2.09998 A2 2.10716 0.00000 0.00000 0.00015 0.00020 2.10735 A3 2.06327 0.00000 0.00000 -0.00006 -0.00015 2.06312 A4 2.10013 0.00000 0.00000 -0.00011 -0.00010 2.10003 A5 2.06323 0.00001 0.00000 0.00116 0.00112 2.06435 A6 2.10718 0.00000 0.00000 -0.00092 -0.00090 2.10628 A7 2.09392 0.00000 0.00000 0.00067 0.00065 2.09457 A8 1.68852 0.00000 0.00000 0.00133 0.00136 1.68988 A9 2.09304 -0.00001 0.00000 -0.00131 -0.00123 2.09181 A10 2.02906 0.00000 0.00000 -0.00036 -0.00040 2.02866 A11 2.09388 0.00000 0.00000 0.00077 0.00077 2.09465 A12 1.68845 0.00000 0.00000 0.00954 0.00956 1.69801 A13 2.09319 -0.00001 0.00000 -0.00622 -0.00615 2.08704 A14 2.02898 0.00001 0.00000 0.00407 0.00403 2.03301 A15 1.54685 0.00000 0.00000 -0.00682 -0.00681 1.54005 A16 1.87771 0.00000 0.00000 -0.00286 -0.00302 1.87469 A17 1.74539 0.00000 0.00000 0.01514 0.01531 1.76071 A18 0.88514 0.00000 0.00000 0.00289 0.00297 0.88810 A19 1.28997 0.00000 0.00000 -0.01550 -0.01543 1.27454 A20 2.31799 0.00000 0.00000 -0.00264 -0.00296 2.31503 A21 1.56802 0.00000 0.00000 0.02226 0.02237 1.59039 A22 0.86066 0.00000 0.00000 -0.00021 -0.00018 0.86048 A23 0.98251 0.00000 0.00000 0.00389 0.00394 0.98645 A24 2.20155 0.00001 0.00000 0.00481 0.00483 2.20638 A25 2.10339 0.00000 0.00000 -0.00394 -0.00405 2.09934 A26 1.31134 0.00000 0.00000 0.00716 0.00718 1.31852 A27 0.91673 0.00000 0.00000 0.01126 0.01153 0.92827 A28 1.86754 0.00000 0.00000 -0.00283 -0.00274 1.86481 A29 1.59206 0.00000 0.00000 -0.01334 -0.01340 1.57866 A30 1.73369 0.00000 0.00000 -0.02290 -0.02297 1.71073 A31 2.31834 0.00000 0.00000 0.01352 0.01358 2.33192 A32 2.54887 0.00000 0.00000 0.02711 0.02712 2.57599 A33 1.87743 0.00000 0.00000 0.00314 0.00299 1.88043 A34 1.54676 0.00000 0.00000 -0.00067 -0.00070 1.54606 A35 1.74588 0.00000 0.00000 -0.00970 -0.00952 1.73636 A36 0.88541 0.00000 0.00000 -0.00309 -0.00301 0.88241 A37 2.31770 0.00000 0.00000 0.00338 0.00304 2.32074 A38 1.28956 0.00000 0.00000 0.00925 0.00933 1.29889 A39 1.56877 0.00000 0.00000 -0.01932 -0.01918 1.54959 A40 0.86065 0.00000 0.00000 0.00170 0.00174 0.86238 A41 0.98282 0.00000 0.00000 -0.00333 -0.00327 0.97954 A42 2.20180 0.00000 0.00000 -0.00217 -0.00211 2.19969 A43 1.86741 0.00000 0.00000 0.00245 0.00253 1.86995 A44 1.59150 0.00000 0.00000 0.01339 0.01334 1.60484 A45 1.73275 0.00000 0.00000 0.02425 0.02419 1.75694 A46 2.10322 0.00000 0.00000 0.00304 0.00287 2.10609 A47 1.31167 0.00000 0.00000 -0.01377 -0.01380 1.29788 A48 0.91720 0.00000 0.00000 -0.01793 -0.01776 0.89945 A49 2.31881 0.00000 0.00000 -0.00756 -0.00752 2.31129 A50 2.54996 0.00000 0.00000 -0.02396 -0.02402 2.52594 A51 2.35211 -0.00001 0.00000 -0.00341 -0.00335 2.34876 A52 1.90271 -0.00001 0.00000 0.00038 0.00024 1.90296 A53 2.02832 0.00002 0.00000 0.00303 0.00310 2.03142 A54 2.35196 0.00001 0.00000 0.00349 0.00353 2.35549 A55 1.90271 0.00001 0.00000 0.00072 0.00062 1.90333 A56 2.02848 -0.00002 0.00000 -0.00416 -0.00412 2.02436 A57 1.88435 0.00000 0.00000 -0.00067 -0.00064 1.88370 A58 1.87539 0.00000 0.00000 0.00164 0.00176 1.87714 A59 1.92133 0.00000 0.00000 -0.00138 -0.00139 1.91994 A60 1.98196 0.00000 0.00000 0.00123 0.00106 1.98301 A61 2.75950 0.00000 0.00000 -0.00456 -0.00469 2.75480 A62 1.54946 0.00000 0.00000 0.01173 0.01158 1.56104 A63 1.85778 0.00000 0.00000 -0.00162 -0.00178 1.85600 A64 1.90380 0.00000 0.00000 -0.00035 -0.00022 1.90358 A65 1.91889 0.00000 0.00000 0.00033 0.00043 1.91931 A66 1.98202 0.00000 0.00000 -0.00066 -0.00082 1.98120 A67 1.87554 0.00000 0.00000 -0.00141 -0.00132 1.87423 A68 1.92131 0.00000 0.00000 -0.00119 -0.00125 1.92006 A69 1.55017 0.00000 0.00000 -0.01177 -0.01190 1.53827 A70 2.75932 0.00000 0.00000 0.00539 0.00530 2.76461 A71 1.90381 0.00000 0.00000 0.00121 0.00135 1.90517 A72 1.91881 0.00000 0.00000 0.00261 0.00273 1.92154 A73 1.85765 0.00000 0.00000 -0.00063 -0.00078 1.85686 D1 -0.00015 0.00000 0.00000 0.00494 0.00494 0.00478 D2 -2.97286 0.00000 0.00000 0.00418 0.00423 -2.96863 D3 2.97260 0.00000 0.00000 0.00432 0.00426 2.97686 D4 -0.00011 0.00000 0.00000 0.00357 0.00355 0.00344 D5 0.01832 0.00000 0.00000 0.00534 0.00537 0.02369 D6 1.82204 0.00000 0.00000 0.00703 0.00710 1.82915 D7 -2.72361 0.00000 0.00000 0.00834 0.00828 -2.71533 D8 -2.95372 0.00000 0.00000 0.00600 0.00608 -2.94764 D9 -1.15000 0.00000 0.00000 0.00768 0.00782 -1.14218 D10 0.58753 0.00000 0.00000 0.00900 0.00900 0.59653 D11 2.95357 0.00000 0.00000 0.00136 0.00128 2.95485 D12 1.14990 0.00000 0.00000 -0.00001 -0.00013 1.14977 D13 -0.58776 0.00000 0.00000 -0.00157 -0.00159 -0.58936 D14 -0.01843 0.00000 0.00000 0.00052 0.00049 -0.01794 D15 -1.82211 0.00000 0.00000 -0.00086 -0.00092 -1.82303 D16 2.72342 0.00000 0.00000 -0.00241 -0.00238 2.72104 D17 3.05105 0.00000 0.00000 -0.02460 -0.02459 3.02646 D18 -1.00370 0.00001 0.00000 -0.02267 -0.02263 -1.02633 D19 0.94329 0.00000 0.00000 -0.02046 -0.02030 0.92299 D20 -2.53502 0.00000 0.00000 0.00460 0.00455 -2.53047 D21 -1.54434 0.00000 0.00000 -0.01529 -0.01542 -1.55976 D22 2.72259 0.00000 0.00000 -0.01356 -0.01355 2.70903 D23 0.56266 0.00000 0.00000 -0.01384 -0.01381 0.54885 D24 1.21187 0.00000 0.00000 -0.01788 -0.01795 1.19393 D25 -0.80439 0.00000 0.00000 -0.01615 -0.01608 -0.82047 D26 -2.96431 0.00000 0.00000 -0.01642 -0.01634 -2.98065 D27 1.00449 0.00000 0.00000 -0.02887 -0.02891 0.97558 D28 -3.05008 -0.00001 0.00000 -0.03077 -0.03080 -3.08088 D29 -0.94247 -0.00001 0.00000 -0.02856 -0.02871 -0.97118 D30 2.53487 -0.00001 0.00000 -0.00011 -0.00006 2.53481 D31 -0.56150 0.00000 0.00000 -0.02361 -0.02360 -0.58510 D32 1.54566 0.00000 0.00000 -0.02348 -0.02332 1.52234 D33 -2.72135 -0.00001 0.00000 -0.02563 -0.02562 -2.74698 D34 2.96539 0.00000 0.00000 -0.02009 -0.02017 2.94523 D35 -1.21063 0.00000 0.00000 -0.01997 -0.01989 -1.23051 D36 0.80555 0.00000 0.00000 -0.02212 -0.02219 0.78336 D37 -0.00045 0.00000 0.00000 0.02936 0.02934 0.02889 D38 0.00762 0.00000 0.00000 0.04486 0.04493 0.05255 D39 -1.77274 0.00000 0.00000 0.02872 0.02885 -1.74389 D40 1.86229 0.00000 0.00000 0.02075 0.02091 1.88321 D41 -0.50902 0.00000 0.00000 0.02206 0.02207 -0.48696 D42 -0.90122 0.00000 0.00000 0.02608 0.02613 -0.87509 D43 -0.00897 0.00000 0.00000 0.04317 0.04310 0.03413 D44 -0.00090 0.00000 0.00000 0.05868 0.05868 0.05779 D45 -1.78125 0.00000 0.00000 0.04254 0.04260 -1.73865 D46 1.85378 0.00000 0.00000 0.03457 0.03467 1.88845 D47 -0.51754 0.00000 0.00000 0.03588 0.03582 -0.48172 D48 -0.90973 0.00000 0.00000 0.03989 0.03989 -0.86985 D49 1.77205 0.00000 0.00000 0.02028 0.02013 1.79218 D50 1.78012 0.00000 0.00000 0.03579 0.03571 1.81583 D51 -0.00023 0.00000 0.00000 0.01965 0.01963 0.01940 D52 -2.64839 0.00000 0.00000 0.01167 0.01170 -2.63669 D53 1.26348 0.00000 0.00000 0.01298 0.01285 1.27633 D54 0.87129 0.00000 0.00000 0.01700 0.01691 0.88820 D55 -1.86283 0.00000 0.00000 0.01466 0.01449 -1.84834 D56 -1.85475 0.00000 0.00000 0.03017 0.03007 -1.82468 D57 2.64807 0.00000 0.00000 0.01403 0.01399 2.66206 D58 -0.00008 0.00000 0.00000 0.00606 0.00606 0.00598 D59 -2.37140 0.00000 0.00000 0.00737 0.00721 -2.36419 D60 -2.76359 0.00000 0.00000 0.01138 0.01127 -2.75232 D61 0.50828 0.00000 0.00000 0.02242 0.02240 0.53068 D62 0.51636 0.00000 0.00000 0.03793 0.03798 0.55434 D63 -1.26400 0.00000 0.00000 0.02179 0.02190 -1.24210 D64 2.37103 0.00000 0.00000 0.01382 0.01397 2.38500 D65 -0.00029 0.00000 0.00000 0.01513 0.01512 0.01483 D66 -0.39248 0.00000 0.00000 0.01914 0.01918 -0.37330 D67 0.90027 0.00000 0.00000 0.02623 0.02616 0.92643 D68 0.90834 0.00000 0.00000 0.04174 0.04175 0.95009 D69 -0.87202 0.00000 0.00000 0.02560 0.02566 -0.84635 D70 2.76302 0.00000 0.00000 0.01763 0.01773 2.78075 D71 0.39170 0.00000 0.00000 0.01894 0.01889 0.41058 D72 -0.00050 0.00000 0.00000 0.02295 0.02295 0.02245 D73 1.20255 0.00000 0.00000 -0.00921 -0.00923 1.19333 D74 -1.94913 0.00000 0.00000 -0.00960 -0.00960 -1.95873 D75 0.79746 0.00000 0.00000 -0.01301 -0.01301 0.78445 D76 -2.35422 0.00000 0.00000 -0.01340 -0.01338 -2.36761 D77 -0.44406 0.00000 0.00000 -0.00943 -0.00947 -0.45354 D78 2.68743 0.00000 0.00000 -0.00982 -0.00985 2.67759 D79 -3.12572 0.00000 0.00000 -0.00714 -0.00724 -3.13296 D80 0.00578 0.00000 0.00000 -0.00753 -0.00762 -0.00184 D81 1.26750 0.00000 0.00000 0.00745 0.00748 1.27498 D82 -1.88419 0.00000 0.00000 0.00706 0.00710 -1.87709 D83 0.72706 0.00000 0.00000 0.00571 0.00596 0.73302 D84 -2.42463 0.00000 0.00000 0.00532 0.00559 -2.41904 D85 0.10446 0.00000 0.00000 -0.04190 -0.04188 0.06259 D86 2.64327 0.00000 0.00000 -0.00866 -0.00873 2.63454 D87 1.52475 0.00000 0.00000 -0.06837 -0.06824 1.45651 D88 -2.21963 -0.00001 0.00000 -0.03513 -0.03509 -2.25472 D89 -2.53829 0.00000 0.00000 -0.06034 -0.06021 -2.59850 D90 0.00052 0.00000 0.00000 -0.02710 -0.02706 -0.02654 D91 -0.53567 0.00000 0.00000 -0.07206 -0.07207 -0.60774 D92 2.00314 0.00000 0.00000 -0.03882 -0.03892 1.96422 D93 -1.20281 0.00000 0.00000 0.00374 0.00381 -1.19901 D94 1.94912 0.00000 0.00000 -0.00240 -0.00240 1.94672 D95 -0.79760 0.00000 0.00000 -0.00048 -0.00051 -0.79811 D96 2.35433 0.00000 0.00000 -0.00663 -0.00672 2.34761 D97 3.12561 0.00000 0.00000 0.00343 0.00357 3.12918 D98 -0.00564 0.00000 0.00000 -0.00271 -0.00264 -0.00828 D99 0.44395 0.00000 0.00000 -0.00224 -0.00216 0.44179 D100 -2.68730 0.00000 0.00000 -0.00839 -0.00837 -2.69567 D101 -1.26831 0.00000 0.00000 0.02144 0.02154 -1.24677 D102 1.88363 0.00000 0.00000 0.01529 0.01533 1.89896 D103 -0.72780 0.00000 0.00000 0.02604 0.02556 -0.70224 D104 2.42413 0.00000 0.00000 0.01989 0.01935 2.44348 D105 -2.64267 0.00000 0.00000 -0.00775 -0.00768 -2.65035 D106 -0.10134 0.00000 0.00000 -0.03441 -0.03442 -0.13576 D107 0.00052 0.00000 0.00000 -0.02710 -0.02710 -0.02658 D108 2.54185 0.00000 0.00000 -0.05376 -0.05384 2.48800 D109 2.22105 0.00000 0.00000 -0.03121 -0.03123 2.18982 D110 -1.52081 0.00000 0.00000 -0.05787 -0.05797 -1.57878 D111 -2.00155 0.00000 0.00000 -0.04102 -0.04100 -2.04256 D112 0.53978 0.00000 0.00000 -0.06768 -0.06775 0.47203 D113 -0.00931 0.00000 0.00000 0.00581 0.00595 -0.00336 D114 3.12429 0.00000 0.00000 0.00547 0.00562 3.12991 D115 0.00926 0.00000 0.00000 -0.00203 -0.00217 0.00710 D116 -3.12414 0.00000 0.00000 -0.00694 -0.00710 -3.13124 D117 -0.00076 0.00000 0.00000 0.02444 0.02444 0.02368 D118 0.82481 0.00000 0.00000 0.01988 0.01986 0.84467 D119 -2.09194 0.00000 0.00000 0.02581 0.02569 -2.06624 D120 2.16044 0.00000 0.00000 0.02439 0.02430 2.18475 D121 -0.82584 0.00000 0.00000 0.01856 0.01856 -0.80727 D122 -0.00027 0.00000 0.00000 0.01399 0.01398 0.01371 D123 -2.91701 0.00000 0.00000 0.01993 0.01981 -2.89720 D124 1.33537 0.00000 0.00000 0.01851 0.01842 1.35379 D125 2.09017 0.00000 0.00000 0.02707 0.02720 2.11737 D126 2.91574 0.00000 0.00000 0.02250 0.02262 2.93836 D127 -0.00101 0.00000 0.00000 0.02844 0.02845 0.02745 D128 -2.03181 0.00000 0.00000 0.02702 0.02706 -2.00475 D129 -2.16201 0.00000 0.00000 0.02510 0.02517 -2.13685 D130 -1.33644 0.00000 0.00000 0.02053 0.02059 -1.31586 D131 2.03000 0.00000 0.00000 0.02647 0.02642 2.05642 D132 -0.00081 0.00000 0.00000 0.02505 0.02503 0.02422 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.059711 0.001800 NO RMS Displacement 0.015593 0.001200 NO Predicted change in Energy=-3.684585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040520 0.734644 -0.369176 2 1 0 1.484437 1.282199 -1.214426 3 6 0 1.097851 -0.660356 -0.324526 4 1 0 1.591340 -1.222373 -1.132036 5 6 0 0.347593 -1.320984 0.645606 6 1 0 0.229227 -2.415934 0.600049 7 6 0 0.238965 1.390792 0.562035 8 1 0 0.024626 2.465605 0.444920 9 6 0 -1.598988 -0.773732 -0.118385 10 1 0 -2.041453 -1.436641 0.629187 11 6 0 -1.665869 0.632795 -0.132684 12 1 0 -2.157567 1.260687 0.614623 13 6 0 -1.478566 -1.215240 -1.538177 14 6 0 -1.595678 1.060754 -1.556258 15 8 0 -1.621165 2.133928 -2.136134 16 8 0 -1.394969 -2.298930 -2.094435 17 8 0 -1.477453 -0.080054 -2.374076 18 6 0 0.141665 -0.691092 1.980464 19 1 0 0.991293 -1.016214 2.644090 20 1 0 -0.797105 -1.087990 2.451816 21 6 0 0.098588 0.830659 1.936961 22 1 0 0.944613 1.242182 2.555957 23 1 0 -0.849150 1.203210 2.408492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100602 0.000000 3 C 1.396892 2.171380 0.000000 4 H 2.171468 2.508206 1.100667 0.000000 5 C 2.394899 3.395393 1.393008 2.171783 0.000000 6 H 3.394663 4.306281 2.165964 2.506004 1.102270 7 C 1.392901 2.172281 2.393926 3.395206 2.715238 8 H 2.165876 2.506975 3.393449 4.306108 3.805633 9 C 3.050426 3.864669 2.707081 3.377419 2.161561 10 H 3.899969 4.819014 3.371559 4.042895 2.391900 11 C 2.718611 3.393571 3.057318 3.879403 2.911532 12 H 3.387085 4.075546 3.894888 4.823972 3.597473 13 C 3.393287 3.888624 2.901511 3.096663 2.848674 14 C 2.909476 3.106927 3.425563 3.943313 3.781161 15 O 3.487792 3.349590 4.299185 4.753226 4.852886 16 O 4.255666 4.678662 3.468668 3.317112 3.391272 17 O 3.320173 3.460248 3.342095 3.502149 3.740212 18 C 2.891621 3.988011 2.495638 3.474402 1.490307 19 H 3.485355 4.518189 2.991767 3.829058 2.121597 20 H 3.828428 4.925907 3.388481 4.308912 2.151050 21 C 2.492935 3.472133 2.887209 3.982712 2.521740 22 H 2.970387 3.809042 3.455476 4.482586 3.252029 23 H 3.392027 4.310151 3.838369 4.937082 3.303259 6 7 8 9 10 6 H 0.000000 7 C 3.806928 0.000000 8 H 4.888287 1.102216 0.000000 9 C 2.560341 2.919967 3.666980 0.000000 10 H 2.473024 3.633069 4.419294 1.092743 0.000000 11 C 3.663746 2.164622 2.559413 1.408189 2.236979 12 H 4.383439 2.400637 2.498519 2.233422 2.699865 13 C 2.988349 3.761941 4.443071 1.491723 2.250183 14 C 4.479653 2.821703 2.933208 2.330843 3.348412 15 O 5.622445 3.360424 3.079038 3.539250 4.535703 16 O 3.148325 4.831213 5.582506 2.504521 2.929095 17 O 4.149038 3.705433 4.084528 2.363071 3.343353 18 C 2.210948 2.521041 3.512312 2.727979 2.673536 19 H 2.591923 3.270264 4.230113 3.794683 3.665261 20 H 2.499166 3.284673 4.163042 2.710666 2.234264 21 C 3.513512 1.491267 2.214658 3.111315 3.380931 22 H 4.209413 2.120318 2.607608 4.205463 4.450294 23 H 4.187071 2.151415 2.492537 3.294794 3.399459 11 12 13 14 15 11 C 0.000000 12 H 1.092924 0.000000 13 C 2.329319 3.350493 0.000000 14 C 1.488166 2.251315 2.279076 0.000000 15 O 2.503839 2.935462 3.405115 1.220085 0.000000 16 O 3.537919 4.537778 1.220982 3.408430 4.438821 17 O 2.359554 3.345515 1.409743 1.408633 2.231364 18 C 3.079813 3.310805 3.909055 4.312276 5.294778 19 H 4.182130 4.383872 4.861190 5.352489 6.292763 20 H 3.224204 3.277563 4.049769 4.617302 5.666490 21 C 2.726883 2.650233 4.330092 3.889224 4.609356 22 H 3.796677 3.659596 5.354684 4.836973 5.421636 23 H 2.729464 2.221086 4.671323 4.036934 4.702750 16 17 18 19 20 16 O 0.000000 17 O 2.237948 0.000000 18 C 4.642325 4.685822 0.000000 19 H 5.458317 5.670370 1.126043 0.000000 20 H 4.742596 4.976751 1.122938 1.800135 0.000000 21 C 5.317630 4.679567 1.522982 2.169768 2.179118 22 H 6.295972 5.649774 2.171052 2.260596 2.911035 23 H 5.730554 4.991442 2.180207 2.892850 2.292201 21 22 23 21 C 0.000000 22 H 1.126173 0.000000 23 H 1.122204 1.800236 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 -0.849711 0.667810 1.450559 2 1 0 -0.351838 1.202750 2.273533 3 6 0 -0.865923 -0.728755 1.425066 4 1 0 -0.384829 -1.304863 2.230122 5 6 0 -1.317993 -1.362526 0.269887 6 1 0 -1.180357 -2.449296 0.147464 7 6 0 -1.290672 1.352106 0.320308 8 1 0 -1.122647 2.437908 0.232660 9 6 0 0.282706 -0.706473 -1.026147 10 1 0 -0.126658 -1.355422 -1.804204 11 6 0 0.276766 0.701701 -1.023454 12 1 0 -0.155203 1.344276 -1.794806 13 6 0 1.475514 -1.135239 -0.239630 14 6 0 1.465864 1.143809 -0.245491 15 8 0 1.944044 2.224262 0.058766 16 8 0 1.958129 -2.214532 0.065340 17 8 0 2.161232 0.009075 0.216123 18 6 0 -2.401754 -0.740163 -0.541988 19 1 0 -3.384663 -1.116907 -0.142082 20 1 0 -2.336725 -1.094488 -1.605574 21 6 0 -2.398155 0.782231 -0.499813 22 1 0 -3.367273 1.141862 -0.052889 23 1 0 -2.356899 1.196738 -1.541843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570404 0.8559540 0.6499314 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.4306109337 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=895364. SCF Done: E(RAM1) = -0.514564090000E-01 A.U. after 18 cycles Convg = 0.7206D-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 -0.000306930 0.000310204 -0.000524072 2 1 -0.000000782 -0.000002856 -0.000051826 3 6 0.000034256 -0.000471282 -0.000390361 4 1 -0.000034716 0.000017900 -0.000073021 5 6 0.000331528 0.000172383 -0.000064569 6 1 -0.000018678 -0.000023983 -0.000066098 7 6 0.000266923 -0.000401992 0.000734953 8 1 0.000023685 -0.000005713 0.000203882 9 6 0.000483064 -0.000139584 -0.001852300 10 1 -0.000155572 0.000159649 0.000219818 11 6 -0.000042607 0.000116596 0.000601662 12 1 -0.000173668 0.000108630 -0.000205244 13 6 -0.000021293 -0.000251109 0.000418446 14 6 0.000515712 -0.000734169 0.000010754 15 8 -0.000291330 0.001509801 -0.000121967 16 8 -0.000135462 0.001468053 0.000255427 17 8 0.000142166 -0.002196579 0.000718653 18 6 -0.000571779 0.000006347 0.000638098 19 1 0.000111116 0.000031700 -0.000105698 20 1 0.000120117 0.000193068 -0.000079910 21 6 -0.000182327 0.000556021 -0.000462202 22 1 0.000025747 -0.000149224 0.000010462 23 1 -0.000119170 -0.000273862 0.000185113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196579 RMS 0.000519204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001428623 RMS 0.000220815 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 40 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Eigenvalues --- -0.06910 0.00032 0.00174 0.00293 0.00362 Eigenvalues --- 0.00555 0.00789 0.00854 0.00952 0.01135 Eigenvalues --- 0.01238 0.01358 0.01457 0.01571 0.01821 Eigenvalues --- 0.01838 0.02009 0.02055 0.02168 0.02257 Eigenvalues --- 0.02586 0.02818 0.02917 0.03226 0.03446 Eigenvalues --- 0.04515 0.04731 0.04993 0.05002 0.05436 Eigenvalues --- 0.05962 0.06779 0.08093 0.09445 0.10098 Eigenvalues --- 0.11341 0.11460 0.11626 0.11886 0.15610 Eigenvalues --- 0.19258 0.20462 0.22403 0.23802 0.25582 Eigenvalues --- 0.28375 0.28639 0.29056 0.29681 0.31148 Eigenvalues --- 0.34957 0.35264 0.35710 0.35850 0.39826 Eigenvalues --- 0.41338 0.41537 0.48787 0.54209 0.54959 Eigenvalues --- 0.60789 0.94782 0.958531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42934 0.42424 0.26492 0.21559 0.15312 R17 R22 D24 D118 D35 1 0.14082 0.13996 0.13773 0.12401 -0.12010 RFO step: Lambda0=2.109527671D-08 Lambda=-9.08198793D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275048 RMS(Int)= 0.00017075 Iteration 2 RMS(Cart)= 0.00013651 RMS(Int)= 0.00007107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07984 0.00004 0.00000 0.00005 0.00005 2.07988 R2 2.63974 0.00026 0.00000 0.00063 0.00066 2.64040 R3 2.63220 0.00029 0.00000 0.00029 0.00029 2.63249 R4 2.07996 0.00003 0.00000 -0.00006 -0.00006 2.07990 R5 2.63240 0.00013 0.00000 0.00003 0.00006 2.63247 R6 2.08299 0.00006 0.00000 0.00018 0.00020 2.08319 R7 4.08476 -0.00011 0.00000 0.00104 0.00105 4.08580 R8 2.81627 0.00041 0.00000 0.00046 0.00054 2.81681 R9 4.83834 -0.00007 0.00000 0.00094 0.00098 4.83932 R10 2.08289 -0.00001 0.00000 0.00020 0.00025 2.08314 R11 4.09054 -0.00007 0.00000 -0.00373 -0.00376 4.08678 R12 2.81809 -0.00021 0.00000 -0.00153 -0.00147 2.81662 R13 4.83659 -0.00003 0.00000 0.00241 0.00243 4.83902 R14 2.06498 0.00042 0.00000 0.00040 0.00044 2.06542 R15 2.66109 -0.00009 0.00000 0.00075 0.00056 2.66165 R16 2.81895 -0.00090 0.00000 -0.00479 -0.00478 2.81417 R17 5.15513 0.00001 0.00000 -0.00107 -0.00116 5.15397 R18 5.12242 0.00001 0.00000 0.01317 0.01310 5.13552 R19 4.25223 -0.00037 0.00000 0.00042 0.00037 4.25260 R20 2.06533 0.00000 0.00000 -0.00005 -0.00005 2.06527 R21 2.81223 -0.00005 0.00000 0.00198 0.00197 2.81420 R22 5.15306 -0.00010 0.00000 0.00290 0.00277 5.15583 R23 5.15794 0.00001 0.00000 -0.00838 -0.00841 5.14953 R24 2.30732 -0.00143 0.00000 -0.00085 -0.00085 2.30648 R25 2.66403 -0.00133 0.00000 -0.00162 -0.00157 2.66246 R26 2.30563 0.00139 0.00000 0.00099 0.00099 2.30661 R27 2.66193 0.00074 0.00000 0.00062 0.00069 2.66262 R28 2.12791 0.00001 0.00000 0.00009 0.00009 2.12801 R29 2.12205 -0.00019 0.00000 -0.00095 -0.00082 2.12123 R30 2.87802 -0.00012 0.00000 -0.00016 -0.00007 2.87794 R31 2.12816 -0.00003 0.00000 -0.00006 -0.00006 2.12810 R32 2.12066 0.00008 0.00000 0.00016 0.00038 2.12104 A1 2.09998 0.00000 0.00000 0.00015 0.00017 2.10015 A2 2.10735 0.00003 0.00000 -0.00012 -0.00009 2.10726 A3 2.06312 -0.00002 0.00000 0.00011 0.00005 2.06317 A4 2.10003 0.00010 0.00000 0.00009 0.00009 2.10012 A5 2.06435 -0.00024 0.00000 -0.00101 -0.00103 2.06332 A6 2.10628 0.00014 0.00000 0.00080 0.00082 2.10710 A7 2.09457 -0.00009 0.00000 -0.00072 -0.00073 2.09384 A8 1.68988 -0.00007 0.00000 -0.00191 -0.00190 1.68799 A9 2.09181 0.00020 0.00000 0.00183 0.00188 2.09370 A10 2.02866 -0.00006 0.00000 0.00008 0.00005 2.02871 A11 2.09465 -0.00003 0.00000 -0.00066 -0.00065 2.09400 A12 1.69801 -0.00017 0.00000 -0.00903 -0.00903 1.68898 A13 2.08704 0.00027 0.00000 0.00546 0.00550 2.09254 A14 2.03301 -0.00019 0.00000 -0.00363 -0.00366 2.02935 A15 1.54005 0.00010 0.00000 0.00612 0.00613 1.54617 A16 1.87469 0.00001 0.00000 0.00243 0.00232 1.87701 A17 1.76071 -0.00012 0.00000 -0.01297 -0.01285 1.74785 A18 0.88810 0.00007 0.00000 -0.00183 -0.00178 0.88632 A19 1.27454 0.00013 0.00000 0.01332 0.01337 1.28792 A20 2.31503 0.00003 0.00000 0.00248 0.00227 2.31729 A21 1.59039 -0.00013 0.00000 -0.01873 -0.01866 1.57173 A22 0.86048 0.00008 0.00000 0.00018 0.00020 0.86068 A23 0.98645 0.00008 0.00000 -0.00263 -0.00261 0.98384 A24 2.20638 -0.00029 0.00000 -0.00483 -0.00482 2.20156 A25 2.09934 0.00009 0.00000 0.00376 0.00369 2.10302 A26 1.31852 -0.00005 0.00000 -0.00600 -0.00598 1.31254 A27 0.92827 -0.00004 0.00000 -0.00991 -0.00973 0.91854 A28 1.86481 0.00019 0.00000 0.00260 0.00267 1.86747 A29 1.57866 -0.00007 0.00000 0.01087 0.01083 1.58949 A30 1.71073 -0.00013 0.00000 0.01834 0.01832 1.72904 A31 2.33192 -0.00001 0.00000 -0.01122 -0.01118 2.32074 A32 2.57599 -0.00004 0.00000 -0.02194 -0.02194 2.55405 A33 1.88043 -0.00001 0.00000 -0.00222 -0.00232 1.87811 A34 1.54606 0.00003 0.00000 0.00098 0.00096 1.54702 A35 1.73636 -0.00001 0.00000 0.00726 0.00739 1.74374 A36 0.88241 0.00004 0.00000 0.00175 0.00181 0.88421 A37 2.32074 -0.00001 0.00000 -0.00212 -0.00235 2.31839 A38 1.29889 -0.00004 0.00000 -0.00768 -0.00762 1.29128 A39 1.54959 0.00006 0.00000 0.01560 0.01570 1.56529 A40 0.86238 -0.00008 0.00000 -0.00177 -0.00175 0.86064 A41 0.97954 -0.00002 0.00000 0.00191 0.00194 0.98149 A42 2.19969 0.00008 0.00000 0.00200 0.00204 2.20173 A43 1.86995 -0.00010 0.00000 -0.00248 -0.00243 1.86752 A44 1.60484 0.00006 0.00000 -0.01076 -0.01078 1.59406 A45 1.75694 0.00001 0.00000 -0.01954 -0.01956 1.73738 A46 2.10609 0.00002 0.00000 -0.00227 -0.00239 2.10371 A47 1.29788 0.00003 0.00000 0.01214 0.01212 1.31000 A48 0.89945 0.00003 0.00000 0.01540 0.01551 0.91495 A49 2.31129 -0.00005 0.00000 0.00542 0.00544 2.31672 A50 2.52594 0.00005 0.00000 0.01911 0.01904 2.54498 A51 2.34876 0.00040 0.00000 0.00337 0.00342 2.35218 A52 1.90296 0.00023 0.00000 -0.00014 -0.00023 1.90273 A53 2.03142 -0.00062 0.00000 -0.00323 -0.00318 2.02824 A54 2.35549 -0.00046 0.00000 -0.00361 -0.00358 2.35191 A55 1.90333 -0.00054 0.00000 -0.00062 -0.00069 1.90264 A56 2.02436 0.00100 0.00000 0.00422 0.00424 2.02860 A57 1.88370 0.00023 0.00000 0.00066 0.00068 1.88438 A58 1.87714 -0.00002 0.00000 -0.00149 -0.00143 1.87572 A59 1.91994 0.00005 0.00000 0.00107 0.00107 1.92101 A60 1.98301 0.00000 0.00000 -0.00081 -0.00091 1.98210 A61 2.75480 -0.00006 0.00000 0.00347 0.00342 2.75822 A62 1.56104 0.00002 0.00000 -0.00837 -0.00847 1.55257 A63 1.85600 0.00001 0.00000 0.00152 0.00143 1.85743 A64 1.90358 0.00003 0.00000 0.00041 0.00049 1.90407 A65 1.91931 -0.00007 0.00000 -0.00057 -0.00051 1.91880 A66 1.98120 -0.00004 0.00000 0.00074 0.00065 1.98185 A67 1.87423 0.00008 0.00000 0.00089 0.00093 1.87516 A68 1.92006 0.00019 0.00000 0.00161 0.00157 1.92163 A69 1.53827 -0.00002 0.00000 0.00886 0.00878 1.54705 A70 2.76461 0.00008 0.00000 -0.00418 -0.00421 2.76041 A71 1.90517 -0.00004 0.00000 -0.00148 -0.00139 1.90377 A72 1.92154 -0.00020 0.00000 -0.00271 -0.00263 1.91891 A73 1.85686 0.00002 0.00000 0.00105 0.00096 1.85782 D1 0.00478 0.00000 0.00000 -0.00381 -0.00381 0.00097 D2 -2.96863 -0.00004 0.00000 -0.00307 -0.00304 -2.97167 D3 2.97686 0.00008 0.00000 -0.00287 -0.00292 2.97394 D4 0.00344 0.00004 0.00000 -0.00214 -0.00215 0.00129 D5 0.02369 0.00003 0.00000 -0.00475 -0.00473 0.01896 D6 1.82915 -0.00006 0.00000 -0.00671 -0.00666 1.82249 D7 -2.71533 -0.00006 0.00000 -0.00722 -0.00726 -2.72259 D8 -2.94764 -0.00005 0.00000 -0.00571 -0.00565 -2.95329 D9 -1.14218 -0.00014 0.00000 -0.00768 -0.00758 -1.14975 D10 0.59653 -0.00014 0.00000 -0.00818 -0.00818 0.58834 D11 2.95485 0.00004 0.00000 -0.00097 -0.00103 2.95382 D12 1.14977 0.00010 0.00000 0.00048 0.00039 1.15016 D13 -0.58936 0.00018 0.00000 0.00240 0.00238 -0.58697 D14 -0.01794 0.00001 0.00000 -0.00016 -0.00018 -0.01812 D15 -1.82303 0.00007 0.00000 0.00128 0.00124 -1.82179 D16 2.72104 0.00014 0.00000 0.00321 0.00323 2.72427 D17 3.02646 0.00002 0.00000 0.02042 0.02042 3.04688 D18 -1.02633 -0.00025 0.00000 0.01804 0.01806 -1.00827 D19 0.92299 -0.00008 0.00000 0.01633 0.01644 0.93943 D20 -2.53047 -0.00009 0.00000 -0.00385 -0.00389 -2.53437 D21 -1.55976 -0.00011 0.00000 0.00958 0.00950 -1.55025 D22 2.70903 -0.00014 0.00000 0.00804 0.00804 2.71707 D23 0.54885 -0.00009 0.00000 0.00855 0.00856 0.55741 D24 1.19393 0.00001 0.00000 0.01263 0.01259 1.20652 D25 -0.82047 -0.00002 0.00000 0.01108 0.01113 -0.80934 D26 -2.98065 0.00003 0.00000 0.01160 0.01165 -2.96900 D27 0.97558 0.00015 0.00000 0.02439 0.02435 0.99993 D28 -3.08088 0.00024 0.00000 0.02643 0.02641 -3.05447 D29 -0.97118 0.00026 0.00000 0.02481 0.02470 -0.94648 D30 2.53481 0.00018 0.00000 0.00069 0.00073 2.53553 D31 -0.58510 0.00013 0.00000 0.01831 0.01832 -0.56678 D32 1.52234 0.00011 0.00000 0.01752 0.01762 1.53996 D33 -2.74698 0.00027 0.00000 0.02009 0.02009 -2.72688 D34 2.94523 0.00001 0.00000 0.01535 0.01530 2.96053 D35 -1.23051 -0.00001 0.00000 0.01456 0.01460 -1.21591 D36 0.78336 0.00016 0.00000 0.01712 0.01707 0.80043 D37 0.02889 -0.00003 0.00000 -0.02408 -0.02409 0.00480 D38 0.05255 -0.00007 0.00000 -0.03714 -0.03710 0.01545 D39 -1.74389 -0.00009 0.00000 -0.02453 -0.02445 -1.76834 D40 1.88321 -0.00008 0.00000 -0.01786 -0.01774 1.86547 D41 -0.48696 -0.00003 0.00000 -0.01782 -0.01782 -0.50478 D42 -0.87509 -0.00007 0.00000 -0.02089 -0.02085 -0.89594 D43 0.03413 0.00005 0.00000 -0.03522 -0.03527 -0.00114 D44 0.05779 0.00001 0.00000 -0.04828 -0.04828 0.00951 D45 -1.73865 -0.00001 0.00000 -0.03567 -0.03563 -1.77428 D46 1.88845 0.00000 0.00000 -0.02900 -0.02893 1.85953 D47 -0.48172 0.00005 0.00000 -0.02896 -0.02900 -0.51072 D48 -0.86985 0.00001 0.00000 -0.03203 -0.03204 -0.90188 D49 1.79218 -0.00002 0.00000 -0.01623 -0.01634 1.77584 D50 1.81583 -0.00007 0.00000 -0.02929 -0.02935 1.78649 D51 0.01940 -0.00009 0.00000 -0.01668 -0.01669 0.00270 D52 -2.63669 -0.00008 0.00000 -0.01001 -0.00999 -2.64668 D53 1.27633 -0.00002 0.00000 -0.00997 -0.01006 1.26626 D54 0.88820 -0.00006 0.00000 -0.01304 -0.01310 0.87510 D55 -1.84834 0.00002 0.00000 -0.01157 -0.01169 -1.86003 D56 -1.82468 -0.00002 0.00000 -0.02463 -0.02470 -1.84938 D57 2.66206 -0.00005 0.00000 -0.01201 -0.01204 2.65002 D58 0.00598 -0.00004 0.00000 -0.00534 -0.00534 0.00064 D59 -2.36419 0.00002 0.00000 -0.00531 -0.00542 -2.36960 D60 -2.75232 -0.00002 0.00000 -0.00838 -0.00845 -2.76077 D61 0.53068 0.00004 0.00000 -0.01815 -0.01817 0.51251 D62 0.55434 -0.00001 0.00000 -0.03121 -0.03118 0.52316 D63 -1.24210 -0.00003 0.00000 -0.01859 -0.01852 -1.26062 D64 2.38500 -0.00002 0.00000 -0.01192 -0.01182 2.37318 D65 0.01483 0.00004 0.00000 -0.01189 -0.01189 0.00294 D66 -0.37330 -0.00001 0.00000 -0.01496 -0.01493 -0.38823 D67 0.92643 0.00001 0.00000 -0.02087 -0.02091 0.90552 D68 0.95009 -0.00003 0.00000 -0.03393 -0.03392 0.91616 D69 -0.84635 -0.00005 0.00000 -0.02132 -0.02127 -0.86762 D70 2.78075 -0.00004 0.00000 -0.01465 -0.01457 2.76618 D71 0.41058 0.00001 0.00000 -0.01461 -0.01464 0.39594 D72 0.02245 -0.00003 0.00000 -0.01768 -0.01768 0.00478 D73 1.19333 0.00003 0.00000 0.00802 0.00801 1.20134 D74 -1.95873 0.00002 0.00000 0.00835 0.00835 -1.95039 D75 0.78445 0.00002 0.00000 0.01117 0.01116 0.79562 D76 -2.36761 0.00000 0.00000 0.01150 0.01150 -2.35611 D77 -0.45354 -0.00004 0.00000 0.00769 0.00766 -0.44588 D78 2.67759 -0.00005 0.00000 0.00802 0.00800 2.68558 D79 -3.13296 0.00006 0.00000 0.00629 0.00622 -3.12674 D80 -0.00184 0.00004 0.00000 0.00662 0.00656 0.00473 D81 1.27498 -0.00003 0.00000 -0.00608 -0.00605 1.26892 D82 -1.87709 -0.00005 0.00000 -0.00575 -0.00571 -1.88280 D83 0.73302 0.00003 0.00000 -0.00515 -0.00498 0.72804 D84 -2.41904 0.00002 0.00000 -0.00482 -0.00464 -2.42368 D85 0.06259 -0.00002 0.00000 0.02892 0.02893 0.09151 D86 2.63454 0.00000 0.00000 0.00610 0.00606 2.64060 D87 1.45651 0.00018 0.00000 0.05149 0.05156 1.50807 D88 -2.25472 0.00020 0.00000 0.02867 0.02870 -2.22602 D89 -2.59850 -0.00009 0.00000 0.04407 0.04415 -2.55435 D90 -0.02654 -0.00007 0.00000 0.02125 0.02128 -0.00526 D91 -0.60774 0.00010 0.00000 0.05435 0.05433 -0.55341 D92 1.96422 0.00013 0.00000 0.03153 0.03146 1.99568 D93 -1.19901 -0.00006 0.00000 -0.00342 -0.00337 -1.20238 D94 1.94672 -0.00002 0.00000 0.00215 0.00215 1.94887 D95 -0.79811 -0.00003 0.00000 0.00034 0.00031 -0.79780 D96 2.34761 0.00001 0.00000 0.00591 0.00584 2.35345 D97 3.12918 -0.00002 0.00000 -0.00314 -0.00305 3.12612 D98 -0.00828 0.00002 0.00000 0.00243 0.00248 -0.00581 D99 0.44179 -0.00003 0.00000 0.00166 0.00172 0.44350 D100 -2.69567 0.00001 0.00000 0.00723 0.00724 -2.68843 D101 -1.24677 -0.00006 0.00000 -0.01845 -0.01837 -1.26514 D102 1.89896 -0.00002 0.00000 -0.01288 -0.01285 1.88611 D103 -0.70224 -0.00011 0.00000 -0.02226 -0.02258 -0.72482 D104 2.44348 -0.00007 0.00000 -0.01669 -0.01705 2.42643 D105 -2.65035 -0.00007 0.00000 0.00493 0.00498 -2.64537 D106 -0.13576 -0.00007 0.00000 0.02188 0.02188 -0.11389 D107 -0.02658 -0.00007 0.00000 0.02133 0.02132 -0.00526 D108 2.48800 -0.00007 0.00000 0.03827 0.03822 2.52622 D109 2.18982 -0.00001 0.00000 0.02488 0.02486 2.21468 D110 -1.57878 -0.00002 0.00000 0.04182 0.04175 -1.53702 D111 -2.04256 0.00003 0.00000 0.03339 0.03338 -2.00917 D112 0.47203 0.00002 0.00000 0.05033 0.05028 0.52231 D113 -0.00336 -0.00003 0.00000 -0.00511 -0.00501 -0.00837 D114 3.12991 -0.00004 0.00000 -0.00480 -0.00470 3.12521 D115 0.00710 0.00001 0.00000 0.00177 0.00167 0.00877 D116 -3.13124 0.00004 0.00000 0.00617 0.00606 -3.12518 D117 0.02368 0.00001 0.00000 -0.01743 -0.01743 0.00625 D118 0.84467 0.00001 0.00000 -0.01486 -0.01488 0.82979 D119 -2.06624 -0.00004 0.00000 -0.01800 -0.01806 -2.08431 D120 2.18475 0.00007 0.00000 -0.01686 -0.01692 2.16783 D121 -0.80727 0.00003 0.00000 -0.01356 -0.01355 -0.82083 D122 0.01371 0.00003 0.00000 -0.01099 -0.01100 0.00272 D123 -2.89720 -0.00001 0.00000 -0.01412 -0.01418 -2.91138 D124 1.35379 0.00010 0.00000 -0.01298 -0.01304 1.34076 D125 2.11737 0.00000 0.00000 -0.01956 -0.01949 2.09788 D126 2.93836 0.00001 0.00000 -0.01699 -0.01694 2.92142 D127 0.02745 -0.00004 0.00000 -0.02013 -0.02012 0.00733 D128 -2.00475 0.00007 0.00000 -0.01899 -0.01898 -2.02372 D129 -2.13685 -0.00001 0.00000 -0.01781 -0.01777 -2.15462 D130 -1.31586 0.00000 0.00000 -0.01524 -0.01522 -1.33108 D131 2.05642 -0.00005 0.00000 -0.01838 -0.01840 2.03802 D132 0.02422 0.00006 0.00000 -0.01724 -0.01726 0.00696 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.049071 0.001800 NO RMS Displacement 0.012746 0.001200 NO Predicted change in Energy=-4.788321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034147 0.743042 -0.368069 2 1 0 1.473985 1.296989 -1.211315 3 6 0 1.091588 -0.652600 -0.334004 4 1 0 1.577941 -1.208896 -1.149718 5 6 0 0.348360 -1.318924 0.637690 6 1 0 0.228359 -2.413469 0.584765 7 6 0 0.237932 1.392512 0.572583 8 1 0 0.027845 2.469483 0.466864 9 6 0 -1.602417 -0.763671 -0.111243 10 1 0 -2.048345 -1.412068 0.647259 11 6 0 -1.661430 0.643278 -0.140185 12 1 0 -2.159269 1.282883 0.592948 13 6 0 -1.482182 -1.223488 -1.522557 14 6 0 -1.578588 1.053249 -1.569451 15 8 0 -1.596856 2.121612 -2.159492 16 8 0 -1.409035 -2.312678 -2.068468 17 8 0 -1.464321 -0.099381 -2.371734 18 6 0 0.149271 -0.698249 1.978211 19 1 0 1.009249 -1.019272 2.630488 20 1 0 -0.781078 -1.105122 2.456668 21 6 0 0.092058 0.823195 1.942314 22 1 0 0.929189 1.237959 2.571102 23 1 0 -0.863649 1.181530 2.409231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100626 0.000000 3 C 1.397239 2.171820 0.000000 4 H 2.171808 2.508797 1.100633 0.000000 5 C 2.394485 3.395416 1.393041 2.172280 0.000000 6 H 3.394223 4.306389 2.165631 2.506152 1.102375 7 C 1.393053 2.172382 2.394392 3.395478 2.714465 8 H 2.165722 2.506461 3.394163 4.306577 3.805777 9 C 3.047559 3.862736 2.705481 3.375105 2.162115 10 H 3.895785 4.816647 3.376218 4.052203 2.398534 11 C 2.707032 3.377201 3.048930 3.865648 2.914547 12 H 3.378296 4.056611 3.895306 4.817944 3.613808 13 C 3.395879 3.897255 2.891861 3.082787 2.833135 14 C 2.892392 3.083159 3.400895 3.906040 3.769855 15 O 3.468693 3.317997 4.272750 4.710761 4.842043 16 O 4.265902 4.698533 3.466603 3.314281 3.376281 17 O 3.311600 3.453992 3.315278 3.461171 3.718835 18 C 2.892292 3.988598 2.497275 3.476463 1.490594 19 H 3.478177 4.510044 2.988217 3.827444 2.120804 20 H 3.832739 4.930471 3.391092 4.310656 2.151749 21 C 2.496363 3.475569 2.891134 3.987218 2.521192 22 H 2.982396 3.821906 3.469904 4.500276 3.257775 23 H 3.392240 4.311173 3.835665 4.933723 3.295390 6 7 8 9 10 6 H 0.000000 7 C 3.806013 0.000000 8 H 4.888489 1.102351 0.000000 9 C 2.560860 2.916099 3.666776 0.000000 10 H 2.487989 3.619159 4.405626 1.092975 0.000000 11 C 3.666137 2.162630 2.560700 1.408483 2.234774 12 H 4.400438 2.399793 2.491462 2.234805 2.697780 13 C 2.963581 3.767209 4.458252 1.489193 2.250378 14 C 4.463613 2.828985 2.955153 2.329836 3.348472 15 O 5.606186 3.370797 3.107799 3.538392 4.535261 16 O 3.119433 4.839018 5.600143 2.503507 2.931721 17 O 4.118380 3.713815 4.108925 2.360121 3.343434 18 C 2.211317 2.520899 3.511899 2.727363 2.666549 19 H 2.595873 3.262914 4.220880 3.795158 3.665565 20 H 2.496949 3.290339 4.170309 2.717601 2.230279 21 C 3.512479 1.490491 2.211637 3.099433 3.354831 22 H 4.215404 2.120330 2.599401 4.196490 4.426005 23 H 4.176742 2.152038 2.495270 3.268390 3.351836 11 12 13 14 15 11 C 0.000000 12 H 1.092896 0.000000 13 C 2.329785 3.348986 0.000000 14 C 1.489209 2.250754 2.279260 0.000000 15 O 2.503447 2.931843 3.407130 1.220608 0.000000 16 O 3.538313 4.535862 1.220535 3.406939 4.439200 17 O 2.360129 3.344092 1.408914 1.408997 2.235045 18 C 3.092884 3.342633 3.897805 4.317308 5.302939 19 H 4.192043 4.414860 4.847341 5.350863 6.292920 20 H 3.252010 3.327977 4.042250 4.637265 5.690892 21 C 2.728350 2.664690 4.321166 3.895700 4.622027 22 H 3.796845 3.667926 5.350839 4.844300 5.435096 23 H 2.725012 2.233335 4.650339 4.044441 4.721714 16 17 18 19 20 16 O 0.000000 17 O 2.234661 0.000000 18 C 4.627127 4.678070 0.000000 19 H 5.440697 5.655703 1.126092 0.000000 20 H 4.725397 4.979137 1.122504 1.800792 0.000000 21 C 5.307858 4.678085 1.522943 2.170140 2.178378 22 H 6.292847 5.652345 2.169953 2.259431 2.903125 23 H 5.705850 4.985897 2.178384 2.898315 2.288634 21 22 23 21 C 0.000000 22 H 1.126140 0.000000 23 H 1.122404 1.801015 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 -0.844653 0.693799 1.437816 2 1 0 -0.346094 1.246620 2.248499 3 6 0 -0.847140 -0.703433 1.434222 4 1 0 -0.351338 -1.262165 2.242549 5 6 0 -1.305139 -1.358384 0.293240 6 1 0 -1.157086 -2.445446 0.185509 7 6 0 -1.301814 1.356069 0.300715 8 1 0 -1.149725 2.443022 0.197854 9 6 0 0.278113 -0.704730 -1.026150 10 1 0 -0.139849 -1.349807 -1.803183 11 6 0 0.276453 0.703752 -1.026133 12 1 0 -0.145041 1.347968 -1.801859 13 6 0 1.468096 -1.138692 -0.243007 14 6 0 1.465907 1.140567 -0.243744 15 8 0 1.946964 2.221220 0.057347 16 8 0 1.951469 -2.217977 0.058982 17 8 0 2.155241 0.001696 0.217846 18 6 0 -2.401276 -0.758871 -0.519741 19 1 0 -3.377060 -1.130134 -0.097729 20 1 0 -2.348170 -1.136076 -1.575634 21 6 0 -2.402284 0.764051 -0.511716 22 1 0 -3.375565 1.129217 -0.078622 23 1 0 -2.357032 1.152510 -1.563782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578197 0.8581240 0.6509596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6244011664 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=895364. SCF Done: E(RAM1) = -0.515039761874E-01 A.U. after 14 cycles Convg = 0.4629D-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 0.000009926 0.000010278 0.000008436 2 1 -0.000002776 0.000000594 -0.000001143 3 6 0.000007610 -0.000000788 0.000016627 4 1 -0.000001659 -0.000001748 -0.000000442 5 6 -0.000003649 -0.000003276 0.000013809 6 1 0.000001270 -0.000000923 -0.000008388 7 6 -0.000005207 0.000010549 -0.000009625 8 1 0.000005165 0.000008425 0.000006553 9 6 -0.000061273 0.000004837 0.000122504 10 1 0.000004576 0.000001173 -0.000009251 11 6 0.000034760 0.000011047 -0.000059355 12 1 -0.000011518 0.000004045 -0.000006196 13 6 0.000000096 0.000023635 -0.000016220 14 6 0.000006420 0.000042178 -0.000000062 15 8 -0.000013284 -0.000095180 0.000013221 16 8 -0.000006937 -0.000078969 -0.000014567 17 8 0.000017120 0.000099794 -0.000030581 18 6 -0.000018957 -0.000054444 -0.000013319 19 1 0.000019947 0.000029515 -0.000015376 20 1 0.000022418 0.000005098 -0.000002914 21 6 0.000013247 -0.000020229 0.000008389 22 1 -0.000012386 0.000003966 0.000013217 23 1 -0.000004907 0.000000420 -0.000015316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122504 RMS 0.000029917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089500 RMS 0.000011269 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Eigenvalues --- -0.06894 0.00027 0.00179 0.00305 0.00382 Eigenvalues --- 0.00556 0.00811 0.00855 0.00953 0.01140 Eigenvalues --- 0.01231 0.01362 0.01456 0.01569 0.01821 Eigenvalues --- 0.01840 0.02008 0.02053 0.02162 0.02254 Eigenvalues --- 0.02594 0.02820 0.02924 0.03229 0.03457 Eigenvalues --- 0.04516 0.04725 0.04977 0.04994 0.05435 Eigenvalues --- 0.05969 0.06781 0.08095 0.09449 0.10117 Eigenvalues --- 0.11341 0.11460 0.11626 0.11890 0.15635 Eigenvalues --- 0.19279 0.20462 0.22414 0.23816 0.25594 Eigenvalues --- 0.28381 0.28643 0.29076 0.29687 0.31169 Eigenvalues --- 0.34982 0.35294 0.35740 0.35856 0.39838 Eigenvalues --- 0.41338 0.41538 0.48887 0.54307 0.54967 Eigenvalues --- 0.60798 0.94842 0.958951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42967 0.42406 0.26598 0.21514 0.15269 R17 R22 D24 D118 D35 1 0.14183 0.14002 0.13720 0.12423 -0.12181 RFO step: Lambda0=6.708511802D-10 Lambda=-2.85553952D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439252 RMS(Int)= 0.00002414 Iteration 2 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R2 2.64040 0.00001 0.00000 -0.00003 -0.00003 2.64037 R3 2.63249 -0.00001 0.00000 -0.00005 -0.00005 2.63244 R4 2.07990 0.00000 0.00000 0.00001 0.00001 2.07990 R5 2.63247 0.00000 0.00000 0.00001 0.00001 2.63247 R6 2.08319 0.00000 0.00000 -0.00004 -0.00003 2.08315 R7 4.08580 0.00001 0.00000 0.00075 0.00076 4.08656 R8 2.81681 -0.00002 0.00000 -0.00026 -0.00025 2.81656 R9 4.83932 0.00001 0.00000 -0.00003 -0.00003 4.83930 R10 2.08314 0.00000 0.00000 0.00005 0.00005 2.08319 R11 4.08678 0.00001 0.00000 -0.00057 -0.00056 4.08622 R12 2.81662 0.00001 0.00000 0.00024 0.00025 2.81687 R13 4.83902 0.00001 0.00000 0.00108 0.00109 4.84011 R14 2.06542 -0.00002 0.00000 -0.00022 -0.00022 2.06521 R15 2.66165 0.00001 0.00000 0.00002 0.00000 2.66164 R16 2.81417 0.00004 0.00000 0.00052 0.00052 2.81468 R17 5.15397 0.00000 0.00000 0.00061 0.00060 5.15456 R18 5.13552 0.00000 0.00000 0.00947 0.00946 5.14498 R19 4.25260 0.00001 0.00000 0.00045 0.00045 4.25305 R20 2.06527 0.00000 0.00000 0.00013 0.00013 2.06540 R21 2.81420 -0.00001 0.00000 -0.00013 -0.00014 2.81406 R22 5.15583 0.00000 0.00000 -0.00193 -0.00194 5.15389 R23 5.14953 -0.00001 0.00000 -0.01238 -0.01239 5.13713 R24 2.30648 0.00008 0.00000 0.00023 0.00023 2.30671 R25 2.66246 0.00006 0.00000 0.00018 0.00018 2.66265 R26 2.30661 -0.00009 0.00000 -0.00028 -0.00028 2.30633 R27 2.66262 -0.00003 0.00000 -0.00007 -0.00006 2.66256 R28 2.12801 0.00000 0.00000 0.00006 0.00006 2.12807 R29 2.12123 -0.00001 0.00000 -0.00036 -0.00034 2.12089 R30 2.87794 0.00001 0.00000 -0.00001 0.00000 2.87794 R31 2.12810 0.00000 0.00000 -0.00009 -0.00009 2.12800 R32 2.12104 0.00000 0.00000 0.00013 0.00015 2.12118 A1 2.10015 0.00000 0.00000 -0.00008 -0.00008 2.10007 A2 2.10726 0.00000 0.00000 -0.00017 -0.00017 2.10709 A3 2.06317 0.00000 0.00000 0.00018 0.00017 2.06335 A4 2.10012 0.00000 0.00000 -0.00004 -0.00003 2.10009 A5 2.06332 0.00001 0.00000 0.00001 0.00000 2.06332 A6 2.10710 -0.00001 0.00000 0.00003 0.00004 2.10714 A7 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A8 1.68799 0.00000 0.00000 0.00124 0.00125 1.68923 A9 2.09370 0.00000 0.00000 -0.00114 -0.00113 2.09256 A10 2.02871 0.00000 0.00000 0.00068 0.00068 2.02938 A11 2.09400 0.00000 0.00000 -0.00011 -0.00011 2.09389 A12 1.68898 0.00000 0.00000 -0.00056 -0.00056 1.68843 A13 2.09254 -0.00001 0.00000 0.00072 0.00072 2.09327 A14 2.02935 0.00001 0.00000 -0.00045 -0.00046 2.02889 A15 1.54617 0.00000 0.00000 0.00110 0.00110 1.54727 A16 1.87701 0.00000 0.00000 0.00089 0.00087 1.87789 A17 1.74785 0.00000 0.00000 -0.00366 -0.00365 1.74420 A18 0.88632 -0.00001 0.00000 -0.00155 -0.00154 0.88478 A19 1.28792 0.00000 0.00000 0.00299 0.00299 1.29091 A20 2.31729 0.00000 0.00000 0.00087 0.00084 2.31814 A21 1.57173 0.00000 0.00000 -0.00551 -0.00550 1.56623 A22 0.86068 0.00000 0.00000 0.00007 0.00007 0.86075 A23 0.98384 0.00000 0.00000 -0.00174 -0.00174 0.98211 A24 2.20156 0.00001 0.00000 0.00069 0.00069 2.20225 A25 2.10302 0.00000 0.00000 0.00014 0.00013 2.10316 A26 1.31254 0.00000 0.00000 -0.00151 -0.00152 1.31103 A27 0.91854 0.00000 0.00000 -0.00242 -0.00241 0.91613 A28 1.86747 -0.00001 0.00000 -0.00018 -0.00017 1.86730 A29 1.58949 0.00000 0.00000 0.00376 0.00375 1.59324 A30 1.72904 0.00001 0.00000 0.00693 0.00691 1.73596 A31 2.32074 0.00000 0.00000 -0.00347 -0.00346 2.31728 A32 2.55405 0.00000 0.00000 -0.00747 -0.00746 2.54659 A33 1.87811 0.00000 0.00000 -0.00078 -0.00079 1.87732 A34 1.54702 0.00000 0.00000 -0.00042 -0.00042 1.54660 A35 1.74374 0.00000 0.00000 0.00337 0.00338 1.74712 A36 0.88421 0.00000 0.00000 0.00176 0.00176 0.88597 A37 2.31839 0.00000 0.00000 -0.00087 -0.00089 2.31750 A38 1.29128 0.00000 0.00000 -0.00243 -0.00243 1.28885 A39 1.56529 0.00000 0.00000 0.00526 0.00527 1.57056 A40 0.86064 0.00000 0.00000 0.00005 0.00005 0.86069 A41 0.98149 0.00000 0.00000 0.00187 0.00187 0.98336 A42 2.20173 0.00000 0.00000 -0.00032 -0.00032 2.20142 A43 1.86752 0.00000 0.00000 0.00009 0.00009 1.86761 A44 1.59406 0.00000 0.00000 -0.00373 -0.00374 1.59032 A45 1.73738 0.00000 0.00000 -0.00669 -0.00670 1.73068 A46 2.10371 0.00000 0.00000 -0.00072 -0.00073 2.10297 A47 1.31000 0.00000 0.00000 0.00231 0.00231 1.31230 A48 0.91495 0.00000 0.00000 0.00301 0.00303 0.91798 A49 2.31672 0.00000 0.00000 0.00339 0.00340 2.32012 A50 2.54498 0.00000 0.00000 0.00734 0.00735 2.55233 A51 2.35218 -0.00002 0.00000 -0.00063 -0.00062 2.35156 A52 1.90273 -0.00001 0.00000 0.00001 0.00000 1.90272 A53 2.02824 0.00003 0.00000 0.00062 0.00063 2.02887 A54 2.35191 0.00002 0.00000 0.00065 0.00065 2.35256 A55 1.90264 0.00003 0.00000 0.00020 0.00019 1.90283 A56 2.02860 -0.00005 0.00000 -0.00086 -0.00085 2.02775 A57 1.88438 -0.00001 0.00000 -0.00013 -0.00013 1.88425 A58 1.87572 0.00000 0.00000 -0.00024 -0.00022 1.87550 A59 1.92101 0.00000 0.00000 0.00030 0.00030 1.92131 A60 1.98210 0.00000 0.00000 -0.00008 -0.00010 1.98200 A61 2.75822 0.00001 0.00000 0.00219 0.00216 2.76038 A62 1.55257 0.00000 0.00000 -0.00434 -0.00435 1.54822 A63 1.85743 0.00000 0.00000 0.00034 0.00032 1.85775 A64 1.90407 -0.00001 0.00000 -0.00046 -0.00045 1.90363 A65 1.91880 0.00000 0.00000 0.00015 0.00016 1.91896 A66 1.98185 0.00000 0.00000 0.00027 0.00025 1.98210 A67 1.87516 0.00000 0.00000 0.00047 0.00049 1.87565 A68 1.92163 -0.00001 0.00000 -0.00085 -0.00085 1.92078 A69 1.54705 0.00000 0.00000 0.00436 0.00435 1.55140 A70 2.76041 0.00000 0.00000 -0.00146 -0.00150 2.75891 A71 1.90377 0.00000 0.00000 0.00015 0.00016 1.90394 A72 1.91891 0.00000 0.00000 0.00012 0.00013 1.91904 A73 1.85782 0.00000 0.00000 -0.00017 -0.00019 1.85763 D1 0.00097 0.00000 0.00000 -0.00147 -0.00147 -0.00050 D2 -2.97167 0.00000 0.00000 -0.00151 -0.00151 -2.97318 D3 2.97394 0.00000 0.00000 -0.00196 -0.00196 2.97197 D4 0.00129 0.00000 0.00000 -0.00200 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-0.00268 -2.37229 D60 -2.76077 0.00000 0.00000 -0.00420 -0.00421 -2.76497 D61 0.51251 0.00000 0.00000 -0.00630 -0.00630 0.50621 D62 0.52316 -0.00001 0.00000 -0.01017 -0.01017 0.51299 D63 -1.26062 0.00000 0.00000 -0.00495 -0.00495 -1.26557 D64 2.37318 0.00000 0.00000 -0.00278 -0.00278 2.37040 D65 0.00294 0.00000 0.00000 -0.00482 -0.00482 -0.00189 D66 -0.38823 0.00000 0.00000 -0.00635 -0.00635 -0.39457 D67 0.90552 -0.00001 0.00000 -0.00773 -0.00774 0.89778 D68 0.91616 -0.00001 0.00000 -0.01160 -0.01161 0.90456 D69 -0.86762 -0.00001 0.00000 -0.00639 -0.00638 -0.87401 D70 2.76618 0.00000 0.00000 -0.00422 -0.00421 2.76197 D71 0.39594 -0.00001 0.00000 -0.00625 -0.00626 0.38968 D72 0.00478 0.00000 0.00000 -0.00778 -0.00778 -0.00301 D73 1.20134 0.00000 0.00000 0.00204 0.00204 1.20338 D74 -1.95039 0.00000 0.00000 0.00203 0.00203 -1.94836 D75 0.79562 0.00000 0.00000 0.00299 0.00299 0.79861 D76 -2.35611 0.00000 0.00000 0.00297 0.00297 -2.35313 D77 -0.44588 0.00000 0.00000 0.00293 0.00292 -0.44296 D78 2.68558 0.00000 0.00000 0.00291 0.00290 2.68849 D79 -3.12674 0.00000 0.00000 0.00149 0.00148 -3.12525 D80 0.00473 0.00000 0.00000 0.00147 0.00147 0.00619 D81 1.26892 0.00000 0.00000 -0.00180 -0.00180 1.26712 D82 -1.88280 0.00000 0.00000 -0.00182 -0.00182 -1.88462 D83 0.72804 0.00001 0.00000 -0.00132 -0.00130 0.72674 D84 -2.42368 0.00001 0.00000 -0.00134 -0.00132 -2.42500 D85 0.09151 0.00001 0.00000 0.01689 0.01690 0.10841 D86 2.64060 0.00000 0.00000 0.00364 0.00363 2.64423 D87 1.50807 0.00000 0.00000 0.02210 0.02211 1.53019 D88 -2.22602 0.00000 0.00000 0.00885 0.00884 -2.21718 D89 -2.55435 0.00001 0.00000 0.02190 0.02191 -2.53244 D90 -0.00526 0.00001 0.00000 0.00864 0.00864 0.00338 D91 -0.55341 0.00000 0.00000 0.02398 0.02398 -0.52942 D92 1.99568 0.00000 0.00000 0.01072 0.01071 2.00639 D93 -1.20238 0.00000 0.00000 -0.00092 -0.00091 -1.20330 D94 1.94887 0.00000 0.00000 0.00013 0.00013 1.94900 D95 -0.79780 0.00000 0.00000 -0.00010 -0.00010 -0.79790 D96 2.35345 0.00000 0.00000 0.00094 0.00094 2.35439 D97 3.12612 -0.00001 0.00000 -0.00144 -0.00143 3.12469 D98 -0.00581 0.00000 0.00000 -0.00040 -0.00039 -0.00620 D99 0.44350 0.00000 0.00000 0.00046 0.00047 0.44397 D100 -2.68843 0.00000 0.00000 0.00151 0.00151 -2.68692 D101 -1.26514 -0.00001 0.00000 -0.00482 -0.00482 -1.26996 D102 1.88611 0.00000 0.00000 -0.00377 -0.00377 1.88234 D103 -0.72482 0.00000 0.00000 -0.00402 -0.00404 -0.72887 D104 2.42643 0.00000 0.00000 -0.00298 -0.00300 2.42343 D105 -2.64537 0.00000 0.00000 0.00394 0.00395 -2.64142 D106 -0.11389 0.00000 0.00000 0.01828 0.01828 -0.09561 D107 -0.00526 0.00001 0.00000 0.00864 0.00864 0.00338 D108 2.52622 0.00001 0.00000 0.02298 0.02297 2.54919 D109 2.21468 0.00000 0.00000 0.00909 0.00909 2.22377 D110 -1.53702 0.00000 0.00000 0.02343 0.02342 -1.51360 D111 -2.00917 0.00000 0.00000 0.01082 0.01083 -1.99834 D112 0.52231 0.00000 0.00000 0.02517 0.02516 0.54747 D113 -0.00837 0.00000 0.00000 -0.00171 -0.00171 -0.01007 D114 3.12521 0.00000 0.00000 -0.00174 -0.00173 3.12348 D115 0.00877 0.00000 0.00000 0.00132 0.00131 0.01008 D116 -3.12518 0.00001 0.00000 0.00214 0.00213 -3.12305 D117 0.00625 0.00000 0.00000 -0.00999 -0.00999 -0.00375 D118 0.82979 0.00000 0.00000 -0.00698 -0.00698 0.82281 D119 -2.08431 0.00000 0.00000 -0.01087 -0.01089 -2.09520 D120 2.16783 0.00000 0.00000 -0.01082 -0.01083 2.15700 D121 -0.82083 0.00000 0.00000 -0.00748 -0.00747 -0.82830 D122 0.00272 0.00000 0.00000 -0.00446 -0.00446 -0.00174 D123 -2.91138 0.00000 0.00000 -0.00835 -0.00837 -2.91975 D124 1.34076 -0.00001 0.00000 -0.00830 -0.00831 1.33245 D125 2.09788 0.00000 0.00000 -0.01067 -0.01065 2.08723 D126 2.92142 0.00000 0.00000 -0.00766 -0.00764 2.91378 D127 0.00733 0.00000 0.00000 -0.01155 -0.01155 -0.00422 D128 -2.02372 0.00000 0.00000 -0.01150 -0.01149 -2.03521 D129 -2.15462 0.00000 0.00000 -0.01044 -0.01043 -2.16505 D130 -1.33108 0.00000 0.00000 -0.00743 -0.00742 -1.33850 D131 2.03802 0.00000 0.00000 -0.01132 -0.01133 2.02669 D132 0.00696 -0.00001 0.00000 -0.01127 -0.01127 -0.00430 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.017644 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-1.441430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035135 0.745071 -0.366105 2 1 0 1.476133 1.300762 -1.207608 3 6 0 1.091241 -0.650694 -0.335688 4 1 0 1.576454 -1.205324 -1.153218 5 6 0 0.348120 -1.318807 0.634863 6 1 0 0.226709 -2.413038 0.579120 7 6 0 0.238454 1.392976 0.575194 8 1 0 0.030251 2.470604 0.472222 9 6 0 -1.604200 -0.759871 -0.108445 10 1 0 -2.050188 -1.404895 0.652727 11 6 0 -1.659987 0.647090 -0.142621 12 1 0 -2.158456 1.290208 0.587103 13 6 0 -1.485235 -1.225066 -1.518391 14 6 0 -1.575547 1.051691 -1.573249 15 8 0 -1.592268 2.117369 -2.167863 16 8 0 -1.415984 -2.316840 -2.059906 17 8 0 -1.463005 -0.103879 -2.371480 18 6 0 0.152914 -0.700826 1.977051 19 1 0 1.018169 -1.018181 2.624180 20 1 0 -0.772731 -1.112619 2.459983 21 6 0 0.088538 0.820379 1.943264 22 1 0 0.919852 1.238313 2.577559 23 1 0 -0.871617 1.173489 2.405196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397224 2.171766 0.000000 4 H 2.171777 2.508683 1.100637 0.000000 5 C 2.394477 3.395475 1.393044 2.172307 0.000000 6 H 3.394210 4.306480 2.165674 2.506268 1.102357 7 C 1.393027 2.172264 2.394481 3.395411 2.714655 8 H 2.165651 2.506178 3.394249 4.306419 3.806196 9 C 3.049152 3.865594 2.707205 3.377357 2.162515 10 H 3.896100 4.818336 3.378515 4.056329 2.399920 11 C 2.706146 3.375904 3.048077 3.863586 2.915772 12 H 3.377100 4.053558 3.896046 4.817256 3.618309 13 C 3.400216 3.904624 2.892562 3.083452 2.829573 14 C 2.892554 3.083582 3.397268 3.899443 3.767694 15 O 3.468829 3.317230 4.268519 4.702190 4.840215 16 O 4.272265 4.709331 3.469171 3.318469 3.371931 17 O 3.314053 3.459212 3.311741 3.454801 3.714071 18 C 2.891248 3.987394 2.496344 3.475568 1.490461 19 H 3.471477 4.502203 2.983490 3.823015 2.120548 20 H 3.834862 4.932851 3.391688 4.310741 2.151716 21 C 2.496979 3.476231 2.891901 3.988179 2.520994 22 H 2.986927 3.826334 3.476311 4.507903 3.261872 23 H 3.391069 4.310507 3.833132 4.930935 3.291409 6 7 8 9 10 6 H 0.000000 7 C 3.806035 0.000000 8 H 4.888761 1.102377 0.000000 9 C 2.560847 2.915045 3.666684 0.000000 10 H 2.491191 3.615519 4.402307 1.092861 0.000000 11 C 3.666731 2.162332 2.561277 1.408481 2.235056 12 H 4.404896 2.399142 2.489372 2.234683 2.698075 13 C 2.956617 3.769396 4.462871 1.489466 2.250615 14 C 4.459279 2.832469 2.962406 2.329856 3.348890 15 O 5.601712 3.376484 3.118876 3.538340 4.535610 16 O 3.110009 4.841864 5.605612 2.503553 2.931252 17 O 4.110157 3.717314 4.116360 2.360422 3.344138 18 C 2.211634 2.521216 3.512482 2.727678 2.665184 19 H 2.598905 3.258831 4.216460 3.796154 3.667559 20 H 2.495519 3.294379 4.175580 2.722608 2.232374 21 C 3.512117 1.490624 2.211472 3.093875 3.345367 22 H 4.219784 2.120776 2.596609 4.192636 4.417314 23 H 4.171817 2.151590 2.496450 3.254681 3.332903 11 12 13 14 15 11 C 0.000000 12 H 1.092964 0.000000 13 C 2.329861 3.348572 0.000000 14 C 1.489137 2.250287 2.279208 0.000000 15 O 2.503580 2.931656 3.406632 1.220457 0.000000 16 O 3.538418 4.535275 1.220657 3.407242 4.439024 17 O 2.360206 3.343702 1.409012 1.408965 2.234303 18 C 3.097821 3.352403 3.895700 4.320130 5.307372 19 H 4.195335 4.423719 4.844660 5.350714 6.293626 20 H 3.264559 3.346862 4.043237 4.647118 5.702755 21 C 2.727322 2.666251 4.317831 3.897248 4.626949 22 H 3.795325 3.666140 5.350653 4.846756 5.440819 23 H 2.718454 2.230479 4.639411 4.042075 4.724734 16 17 18 19 20 16 O 0.000000 17 O 2.235282 0.000000 18 C 4.622766 4.677313 0.000000 19 H 5.436201 5.652327 1.126125 0.000000 20 H 4.721580 4.983680 1.122326 1.800889 0.000000 21 C 5.303876 4.677452 1.522941 2.169830 2.178363 22 H 6.292958 5.654421 2.170038 2.259117 2.899232 23 H 5.693493 4.979763 2.178539 2.902183 2.288902 21 22 23 21 C 0.000000 22 H 1.126091 0.000000 23 H 1.122482 1.800908 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 0.847253 -0.701611 1.435180 2 1 0 0.351045 -1.259016 2.244177 3 6 0 0.845825 0.695612 1.437211 4 1 0 0.348082 1.249663 2.247569 5 6 0 1.302541 1.356437 0.299102 6 1 0 1.151273 2.443435 0.195454 7 6 0 1.304494 -1.358215 0.294862 8 1 0 1.155784 -2.445319 0.188451 9 6 0 -0.276646 0.703818 -1.026313 10 1 0 0.143553 1.348388 -1.802397 11 6 0 -0.277895 -0.704663 -1.025970 12 1 0 0.140336 -1.349685 -1.802886 13 6 0 -1.466136 1.140257 -0.243278 14 6 0 -1.467786 -1.138950 -0.242973 15 8 0 -1.952059 -2.218065 0.057867 16 8 0 -1.947680 2.220957 0.057067 17 8 0 -2.154516 0.001184 0.219280 18 6 0 2.401789 0.762785 -0.513736 19 1 0 3.375872 1.129012 -0.083392 20 1 0 2.354450 1.148974 -1.566463 21 6 0 2.401214 -0.760149 -0.518452 22 1 0 3.376689 -1.130077 -0.094560 23 1 0 2.349045 -1.139911 -1.573452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577408 0.8580524 0.6509497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6182368913 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=895364. SCF Done: E(RAM1) = -0.515041482991E-01 A.U. after 18 cycles Convg = 0.5668D-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 -0.000015270 0.000011352 -0.000022593 2 1 0.000009552 0.000001463 0.000003265 3 6 -0.000003463 -0.000028936 -0.000042106 4 1 0.000005080 0.000002152 0.000000825 5 6 0.000012676 0.000012335 -0.000013219 6 1 -0.000006381 -0.000001013 0.000009674 7 6 0.000013379 -0.000030858 0.000053908 8 1 -0.000017064 -0.000015524 -0.000005781 9 6 0.000093430 -0.000027376 -0.000300884 10 1 -0.000006561 0.000011207 0.000035577 11 6 -0.000081914 -0.000002777 0.000122929 12 1 0.000017874 0.000010380 0.000002686 13 6 0.000005575 -0.000081131 0.000053017 14 6 0.000018525 -0.000175253 -0.000016764 15 8 0.000012209 0.000276297 -0.000045257 16 8 -0.000002894 0.000229228 0.000042207 17 8 -0.000025266 -0.000240245 0.000078873 18 6 0.000019545 0.000033655 0.000045082 19 1 0.000003465 -0.000016499 -0.000000882 20 1 -0.000052824 -0.000011552 0.000033861 21 6 -0.000032868 0.000082730 -0.000053112 22 1 0.000011981 -0.000013990 -0.000006500 23 1 0.000021212 -0.000025648 0.000025192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300884 RMS 0.000075330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263140 RMS 0.000030451 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Eigenvalues --- -0.06919 0.00036 0.00168 0.00299 0.00369 Eigenvalues --- 0.00550 0.00812 0.00862 0.00956 0.01139 Eigenvalues --- 0.01242 0.01373 0.01464 0.01575 0.01819 Eigenvalues --- 0.01840 0.02007 0.02051 0.02165 0.02250 Eigenvalues --- 0.02604 0.02828 0.02934 0.03234 0.03485 Eigenvalues --- 0.04528 0.04731 0.04966 0.05001 0.05441 Eigenvalues --- 0.05991 0.06799 0.08103 0.09456 0.10220 Eigenvalues --- 0.11344 0.11461 0.11628 0.11898 0.15665 Eigenvalues --- 0.19293 0.20473 0.22452 0.23852 0.25606 Eigenvalues --- 0.28343 0.28644 0.29093 0.29718 0.31201 Eigenvalues --- 0.35027 0.35347 0.35785 0.35883 0.39843 Eigenvalues --- 0.41338 0.41542 0.48985 0.54439 0.54992 Eigenvalues --- 0.60822 0.95113 0.959371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.42999 0.42380 0.26790 0.21632 0.15182 R17 R22 D24 D118 D35 1 0.14094 0.13868 0.13666 0.12494 -0.12121 RFO step: Lambda0=1.074279207D-10 Lambda=-1.35593039D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152496 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64037 0.00001 0.00000 0.00001 0.00001 2.64038 R3 2.63244 0.00002 0.00000 0.00008 0.00008 2.63252 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63247 0.00001 0.00000 0.00004 0.00004 2.63251 R6 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R7 4.08656 0.00000 0.00000 -0.00022 -0.00021 4.08635 R8 2.81656 0.00003 0.00000 0.00016 0.00017 2.81673 R9 4.83930 -0.00001 0.00000 -0.00006 -0.00006 4.83924 R10 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R11 4.08622 0.00000 0.00000 -0.00005 -0.00005 4.08617 R12 2.81687 -0.00003 0.00000 -0.00019 -0.00019 2.81668 R13 4.84011 -0.00002 0.00000 -0.00111 -0.00110 4.83901 R14 2.06521 0.00005 0.00000 0.00014 0.00014 2.06535 R15 2.66164 0.00000 0.00000 0.00009 0.00009 2.66173 R16 2.81468 -0.00011 0.00000 -0.00054 -0.00054 2.81414 R17 5.15456 0.00001 0.00000 0.00030 0.00030 5.15486 R18 5.14498 0.00002 0.00000 -0.00226 -0.00226 5.14272 R19 4.25305 -0.00004 0.00000 -0.00006 -0.00006 4.25299 R20 2.06540 0.00000 0.00000 -0.00008 -0.00008 2.06532 R21 2.81406 0.00003 0.00000 0.00026 0.00026 2.81432 R22 5.15389 -0.00001 0.00000 0.00088 0.00088 5.15477 R23 5.13713 0.00001 0.00000 0.00496 0.00496 5.14209 R24 2.30671 -0.00022 0.00000 -0.00020 -0.00020 2.30650 R25 2.66265 -0.00014 0.00000 -0.00006 -0.00006 2.66259 R26 2.30633 0.00026 0.00000 0.00026 0.00026 2.30659 R27 2.66256 0.00007 0.00000 -0.00004 -0.00004 2.66252 R28 2.12807 0.00001 0.00000 -0.00002 -0.00002 2.12805 R29 2.12089 0.00004 0.00000 0.00021 0.00021 2.12110 R30 2.87794 0.00000 0.00000 0.00012 0.00012 2.87807 R31 2.12800 0.00000 0.00000 0.00004 0.00004 2.12805 R32 2.12118 -0.00001 0.00000 -0.00009 -0.00008 2.12110 A1 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A2 2.10709 0.00000 0.00000 0.00006 0.00006 2.10715 A3 2.06335 0.00000 0.00000 -0.00008 -0.00008 2.06327 A4 2.10009 0.00001 0.00000 0.00005 0.00005 2.10014 A5 2.06332 -0.00002 0.00000 -0.00006 -0.00006 2.06326 A6 2.10714 0.00001 0.00000 0.00003 0.00003 2.10716 A7 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A8 1.68923 0.00000 0.00000 -0.00056 -0.00055 1.68868 A9 2.09256 0.00001 0.00000 0.00042 0.00042 2.09298 A10 2.02938 -0.00001 0.00000 -0.00030 -0.00030 2.02909 A11 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A12 1.68843 -0.00001 0.00000 0.00027 0.00027 1.68869 A13 2.09327 0.00002 0.00000 -0.00026 -0.00026 2.09301 A14 2.02889 -0.00001 0.00000 0.00019 0.00019 2.02909 A15 1.54727 0.00001 0.00000 -0.00052 -0.00052 1.54675 A16 1.87789 0.00000 0.00000 -0.00024 -0.00025 1.87764 A17 1.74420 -0.00001 0.00000 0.00133 0.00133 1.74554 A18 0.88478 0.00001 0.00000 0.00044 0.00044 0.88522 A19 1.29091 0.00001 0.00000 -0.00107 -0.00107 1.28984 A20 2.31814 0.00000 0.00000 -0.00021 -0.00022 2.31792 A21 1.56623 -0.00001 0.00000 0.00197 0.00197 1.56819 A22 0.86075 0.00001 0.00000 -0.00007 -0.00007 0.86068 A23 0.98211 0.00001 0.00000 0.00050 0.00051 0.98261 A24 2.20225 -0.00003 0.00000 -0.00067 -0.00067 2.20157 A25 2.10316 0.00001 0.00000 0.00027 0.00027 2.10342 A26 1.31103 -0.00001 0.00000 0.00026 0.00026 1.31129 A27 0.91613 -0.00001 0.00000 0.00056 0.00056 0.91670 A28 1.86730 0.00001 0.00000 0.00020 0.00021 1.86751 A29 1.59324 -0.00001 0.00000 -0.00130 -0.00131 1.59194 A30 1.73596 -0.00001 0.00000 -0.00246 -0.00246 1.73350 A31 2.31728 0.00000 0.00000 0.00122 0.00122 2.31849 A32 2.54659 0.00000 0.00000 0.00255 0.00255 2.54914 A33 1.87732 0.00000 0.00000 0.00018 0.00018 1.87750 A34 1.54660 0.00000 0.00000 0.00013 0.00013 1.54672 A35 1.74712 0.00000 0.00000 -0.00136 -0.00136 1.74576 A36 0.88597 0.00000 0.00000 -0.00065 -0.00065 0.88532 A37 2.31750 0.00000 0.00000 0.00031 0.00031 2.31781 A38 1.28885 -0.00001 0.00000 0.00075 0.00075 1.28960 A39 1.57056 0.00000 0.00000 -0.00200 -0.00200 1.56856 A40 0.86069 -0.00001 0.00000 0.00001 0.00001 0.86070 A41 0.98336 0.00000 0.00000 -0.00060 -0.00060 0.98276 A42 2.20142 0.00001 0.00000 0.00036 0.00036 2.20177 A43 1.86761 -0.00001 0.00000 -0.00019 -0.00018 1.86742 A44 1.59032 0.00001 0.00000 0.00131 0.00131 1.59163 A45 1.73068 0.00000 0.00000 0.00231 0.00230 1.73298 A46 2.10297 0.00000 0.00000 0.00031 0.00031 2.10328 A47 1.31230 0.00000 0.00000 -0.00074 -0.00074 1.31156 A48 0.91798 0.00000 0.00000 -0.00092 -0.00092 0.91706 A49 2.32012 -0.00001 0.00000 -0.00144 -0.00144 2.31868 A50 2.55233 0.00000 0.00000 -0.00264 -0.00264 2.54968 A51 2.35156 0.00006 0.00000 0.00059 0.00059 2.35215 A52 1.90272 0.00004 0.00000 0.00001 0.00001 1.90273 A53 2.02887 -0.00009 0.00000 -0.00060 -0.00060 2.02827 A54 2.35256 -0.00008 0.00000 -0.00067 -0.00067 2.35189 A55 1.90283 -0.00007 0.00000 -0.00011 -0.00011 1.90272 A56 2.02775 0.00014 0.00000 0.00078 0.00078 2.02853 A57 1.88425 0.00002 0.00000 0.00009 0.00009 1.88434 A58 1.87550 -0.00001 0.00000 -0.00006 -0.00006 1.87544 A59 1.92131 0.00000 0.00000 -0.00001 -0.00002 1.92129 A60 1.98200 0.00000 0.00000 -0.00005 -0.00005 1.98195 A61 2.76038 -0.00001 0.00000 -0.00091 -0.00091 2.75947 A62 1.54822 0.00000 0.00000 0.00142 0.00141 1.54964 A63 1.85775 0.00000 0.00000 -0.00003 -0.00003 1.85772 A64 1.90363 0.00001 0.00000 0.00020 0.00020 1.90382 A65 1.91896 -0.00001 0.00000 -0.00004 -0.00004 1.91892 A66 1.98210 -0.00001 0.00000 -0.00009 -0.00009 1.98201 A67 1.87565 0.00000 0.00000 -0.00010 -0.00010 1.87555 A68 1.92078 0.00002 0.00000 0.00052 0.00052 1.92130 A69 1.55140 0.00000 0.00000 -0.00141 -0.00141 1.54999 A70 2.75891 0.00000 0.00000 0.00046 0.00046 2.75937 A71 1.90394 0.00000 0.00000 -0.00012 -0.00011 1.90382 A72 1.91904 -0.00002 0.00000 -0.00019 -0.00019 1.91885 A73 1.85763 0.00000 0.00000 -0.00002 -0.00002 1.85761 D1 -0.00050 0.00000 0.00000 0.00043 0.00043 -0.00007 D2 -2.97318 0.00000 0.00000 0.00033 0.00033 -2.97286 D3 2.97197 0.00001 0.00000 0.00070 0.00070 2.97267 D4 -0.00071 0.00000 0.00000 0.00060 0.00060 -0.00011 D5 0.01773 0.00001 0.00000 0.00078 0.00078 0.01851 D6 1.82196 0.00000 0.00000 0.00024 0.00024 1.82220 D7 -2.72416 0.00001 0.00000 0.00089 0.00089 -2.72327 D8 -2.95403 0.00001 0.00000 0.00051 0.00051 -2.95352 D9 -1.14980 -0.00001 0.00000 -0.00004 -0.00003 -1.14984 D10 0.58726 0.00000 0.00000 0.00062 0.00062 0.58788 D11 2.95350 0.00000 0.00000 0.00003 0.00003 2.95353 D12 1.14951 0.00001 0.00000 0.00029 0.00029 1.14980 D13 -0.58819 0.00001 0.00000 0.00033 0.00033 -0.58786 D14 -0.01847 0.00000 0.00000 -0.00007 -0.00007 -0.01854 D15 -1.82246 0.00000 0.00000 0.00019 0.00019 -1.82228 D16 2.72302 0.00000 0.00000 0.00023 0.00023 2.72325 D17 3.05276 0.00001 0.00000 -0.00175 -0.00175 3.05101 D18 -1.00105 -0.00002 0.00000 -0.00272 -0.00272 -1.00377 D19 0.94525 -0.00001 0.00000 -0.00203 -0.00203 0.94322 D20 -2.53513 -0.00001 0.00000 0.00021 0.00021 -2.53492 D21 -1.54192 0.00000 0.00000 -0.00266 -0.00267 -1.54459 D22 2.72499 -0.00001 0.00000 -0.00259 -0.00259 2.72240 D23 0.56497 0.00000 0.00000 -0.00249 -0.00249 0.56248 D24 1.21388 0.00000 0.00000 -0.00231 -0.00231 1.21157 D25 -0.80239 0.00000 0.00000 -0.00224 -0.00224 -0.80463 D26 -2.96242 0.00000 0.00000 -0.00214 -0.00214 -2.96456 D27 1.00662 0.00000 0.00000 -0.00241 -0.00241 1.00421 D28 -3.04845 0.00001 0.00000 -0.00194 -0.00194 -3.05040 D29 -0.94103 0.00002 0.00000 -0.00171 -0.00171 -0.94274 D30 2.53453 0.00001 0.00000 0.00029 0.00029 2.53482 D31 -0.55933 0.00000 0.00000 -0.00276 -0.00276 -0.56209 D32 1.54812 0.00000 0.00000 -0.00304 -0.00304 1.54508 D33 -2.71913 0.00001 0.00000 -0.00285 -0.00285 -2.72198 D34 2.96759 0.00000 0.00000 -0.00263 -0.00263 2.96496 D35 -1.20815 -0.00001 0.00000 -0.00290 -0.00290 -1.21105 D36 0.80779 0.00001 0.00000 -0.00271 -0.00271 0.80508 D37 -0.00318 0.00000 0.00000 0.00293 0.00293 -0.00025 D38 0.00359 0.00000 0.00000 0.00437 0.00437 0.00796 D39 -1.77497 0.00000 0.00000 0.00244 0.00244 -1.77252 D40 1.86101 -0.00001 0.00000 0.00139 0.00139 1.86240 D41 -0.51128 0.00000 0.00000 0.00243 0.00243 -0.50885 D42 -0.90397 0.00000 0.00000 0.00299 0.00299 -0.90098 D43 -0.01315 0.00001 0.00000 0.00445 0.00445 -0.00870 D44 -0.00637 0.00001 0.00000 0.00589 0.00589 -0.00049 D45 -1.78493 0.00001 0.00000 0.00396 0.00396 -1.78097 D46 1.85104 0.00000 0.00000 0.00291 0.00291 1.85395 D47 -0.52125 0.00001 0.00000 0.00395 0.00395 -0.51730 D48 -0.91394 0.00001 0.00000 0.00451 0.00451 -0.90943 D49 1.77035 -0.00001 0.00000 0.00172 0.00172 1.77207 D50 1.77712 0.00000 0.00000 0.00316 0.00316 1.78029 D51 -0.00144 -0.00001 0.00000 0.00124 0.00124 -0.00020 D52 -2.64865 -0.00001 0.00000 0.00018 0.00018 -2.64847 D53 1.26225 0.00000 0.00000 0.00122 0.00122 1.26347 D54 0.86956 0.00000 0.00000 0.00178 0.00178 0.87134 D55 -1.86419 0.00000 0.00000 0.00144 0.00144 -1.86275 D56 -1.85741 0.00000 0.00000 0.00288 0.00288 -1.85453 D57 2.64721 0.00000 0.00000 0.00096 0.00096 2.64817 D58 0.00000 -0.00001 0.00000 -0.00010 -0.00010 -0.00010 D59 -2.37229 0.00000 0.00000 0.00094 0.00094 -2.37135 D60 -2.76497 0.00000 0.00000 0.00150 0.00150 -2.76348 D61 0.50621 0.00000 0.00000 0.00225 0.00225 0.50846 D62 0.51299 0.00000 0.00000 0.00369 0.00369 0.51668 D63 -1.26557 0.00000 0.00000 0.00176 0.00177 -1.26381 D64 2.37040 -0.00001 0.00000 0.00071 0.00071 2.37111 D65 -0.00189 0.00000 0.00000 0.00175 0.00175 -0.00014 D66 -0.39457 0.00000 0.00000 0.00231 0.00231 -0.39227 D67 0.89778 0.00001 0.00000 0.00273 0.00273 0.90051 D68 0.90456 0.00001 0.00000 0.00417 0.00417 0.90872 D69 -0.87401 0.00001 0.00000 0.00224 0.00224 -0.87176 D70 2.76197 0.00000 0.00000 0.00118 0.00118 2.76315 D71 0.38968 0.00001 0.00000 0.00223 0.00223 0.39191 D72 -0.00301 0.00001 0.00000 0.00278 0.00278 -0.00022 D73 1.20338 0.00000 0.00000 -0.00082 -0.00082 1.20256 D74 -1.94836 0.00000 0.00000 -0.00075 -0.00075 -1.94911 D75 0.79861 0.00000 0.00000 -0.00116 -0.00116 0.79745 D76 -2.35313 0.00000 0.00000 -0.00109 -0.00109 -2.35422 D77 -0.44296 0.00000 0.00000 -0.00107 -0.00107 -0.44403 D78 2.68849 -0.00001 0.00000 -0.00101 -0.00101 2.68748 D79 -3.12525 0.00000 0.00000 -0.00048 -0.00049 -3.12574 D80 0.00619 0.00000 0.00000 -0.00042 -0.00042 0.00577 D81 1.26712 0.00000 0.00000 0.00049 0.00049 1.26761 D82 -1.88462 0.00000 0.00000 0.00055 0.00055 -1.88407 D83 0.72674 -0.00001 0.00000 0.00034 0.00034 0.72708 D84 -2.42500 -0.00001 0.00000 0.00040 0.00040 -2.42459 D85 0.10841 0.00000 0.00000 -0.00497 -0.00497 0.10344 D86 2.64423 0.00000 0.00000 -0.00117 -0.00117 2.64306 D87 1.53019 0.00001 0.00000 -0.00660 -0.00659 1.52359 D88 -2.21718 0.00002 0.00000 -0.00279 -0.00280 -2.21998 D89 -2.53244 -0.00001 0.00000 -0.00694 -0.00693 -2.53937 D90 0.00338 -0.00001 0.00000 -0.00313 -0.00313 0.00024 D91 -0.52942 0.00000 0.00000 -0.00744 -0.00743 -0.53686 D92 2.00639 0.00000 0.00000 -0.00363 -0.00364 2.00276 D93 -1.20330 0.00001 0.00000 0.00059 0.00059 -1.20270 D94 1.94900 0.00000 0.00000 0.00019 0.00019 1.94919 D95 -0.79790 0.00001 0.00000 0.00041 0.00041 -0.79749 D96 2.35439 0.00001 0.00000 0.00001 0.00001 2.35440 D97 3.12469 0.00001 0.00000 0.00100 0.00100 3.12569 D98 -0.00620 0.00001 0.00000 0.00059 0.00059 -0.00560 D99 0.44397 0.00000 0.00000 -0.00001 -0.00001 0.44396 D100 -2.68692 0.00000 0.00000 -0.00042 -0.00042 -2.68734 D101 -1.26996 0.00001 0.00000 0.00187 0.00187 -1.26809 D102 1.88234 0.00001 0.00000 0.00146 0.00146 1.88380 D103 -0.72887 -0.00001 0.00000 0.00124 0.00124 -0.72762 D104 2.42343 -0.00001 0.00000 0.00084 0.00084 2.42427 D105 -2.64142 0.00000 0.00000 -0.00143 -0.00143 -2.64286 D106 -0.09561 0.00000 0.00000 -0.00650 -0.00650 -0.10210 D107 0.00338 -0.00001 0.00000 -0.00313 -0.00313 0.00024 D108 2.54919 -0.00001 0.00000 -0.00820 -0.00820 2.54100 D109 2.22377 0.00000 0.00000 -0.00304 -0.00304 2.22072 D110 -1.51360 0.00000 0.00000 -0.00811 -0.00811 -1.52171 D111 -1.99834 0.00000 0.00000 -0.00358 -0.00357 -2.00192 D112 0.54747 0.00000 0.00000 -0.00864 -0.00864 0.53883 D113 -0.01007 0.00001 0.00000 0.00079 0.00079 -0.00928 D114 3.12348 0.00000 0.00000 0.00085 0.00085 3.12433 D115 0.01008 -0.00001 0.00000 -0.00086 -0.00086 0.00922 D116 -3.12305 -0.00001 0.00000 -0.00117 -0.00117 -3.12422 D117 -0.00375 0.00000 0.00000 0.00348 0.00348 -0.00027 D118 0.82281 0.00000 0.00000 0.00232 0.00232 0.82513 D119 -2.09520 0.00000 0.00000 0.00375 0.00375 -2.09145 D120 2.15700 0.00001 0.00000 0.00395 0.00395 2.16095 D121 -0.82830 0.00000 0.00000 0.00278 0.00278 -0.82552 D122 -0.00174 0.00000 0.00000 0.00162 0.00162 -0.00013 D123 -2.91975 0.00000 0.00000 0.00305 0.00305 -2.91670 D124 1.33245 0.00001 0.00000 0.00325 0.00325 1.33570 D125 2.08723 0.00000 0.00000 0.00350 0.00351 2.09073 D126 2.91378 0.00000 0.00000 0.00235 0.00235 2.91613 D127 -0.00422 0.00000 0.00000 0.00377 0.00378 -0.00045 D128 -2.03521 0.00001 0.00000 0.00398 0.00398 -2.03123 D129 -2.16505 0.00000 0.00000 0.00356 0.00356 -2.16149 D130 -1.33850 0.00000 0.00000 0.00240 0.00241 -1.33609 D131 2.02669 0.00000 0.00000 0.00383 0.00383 2.03052 D132 -0.00430 0.00001 0.00000 0.00404 0.00404 -0.00027 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006214 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-6.779132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034620 0.744317 -0.366838 2 1 0 1.475289 1.299461 -1.208869 3 6 0 1.091262 -0.651404 -0.335150 4 1 0 1.576932 -1.206619 -1.152003 5 6 0 0.348159 -1.318865 0.635890 6 1 0 0.227162 -2.413203 0.581180 7 6 0 0.238007 1.392715 0.574239 8 1 0 0.028901 2.470054 0.470164 9 6 0 -1.603590 -0.761241 -0.109570 10 1 0 -2.049509 -1.407177 0.650976 11 6 0 -1.660652 0.645762 -0.141814 12 1 0 -2.158879 1.287756 0.589003 13 6 0 -1.484189 -1.224590 -1.519784 14 6 0 -1.576378 1.052185 -1.572076 15 8 0 -1.593190 2.119125 -2.164708 16 8 0 -1.413495 -2.315236 -2.063138 17 8 0 -1.463492 -0.102437 -2.371591 18 6 0 0.151742 -0.699946 1.977566 19 1 0 1.015402 -1.018509 2.626215 20 1 0 -0.775451 -1.110087 2.459197 21 6 0 0.089740 0.821404 1.942918 22 1 0 0.923140 1.238300 2.575195 23 1 0 -0.868776 1.176151 2.406888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.397229 2.171804 0.000000 4 H 2.171805 2.508784 1.100631 0.000000 5 C 2.394455 3.395466 1.393064 2.172337 0.000000 6 H 3.394210 4.306503 2.165703 2.506323 1.102366 7 C 1.393068 2.172334 2.394464 3.395463 2.714517 8 H 2.165689 2.506287 3.394207 4.306477 3.805955 9 C 3.048449 3.864511 2.706507 3.376500 2.162402 10 H 3.895731 4.817584 3.377585 4.054878 2.399341 11 C 2.706444 3.376396 3.048451 3.864421 2.915460 12 H 3.377483 4.054584 3.895872 4.817602 3.616892 13 C 3.398570 3.902052 2.892205 3.083188 2.830781 14 C 2.892178 3.083137 3.398309 3.901541 3.768400 15 O 3.468114 3.316782 4.269590 4.704872 4.840657 16 O 4.269844 4.705410 3.468154 3.316905 3.373565 17 O 3.313094 3.457408 3.312888 3.456992 3.715740 18 C 2.891642 3.987828 2.496740 3.475930 1.490548 19 H 3.473656 4.504702 2.984996 3.824347 2.120570 20 H 3.834272 4.932186 3.391664 4.310892 2.151868 21 C 2.496740 3.475924 2.891678 3.987876 2.521082 22 H 2.985298 3.824624 3.474098 4.505228 3.260460 23 H 3.391600 4.310864 3.834121 4.932017 3.292791 6 7 8 9 10 6 H 0.000000 7 C 3.805941 0.000000 8 H 4.888541 1.102368 0.000000 9 C 2.560814 2.915236 3.666386 0.000000 10 H 2.490018 3.616354 4.402886 1.092935 0.000000 11 C 3.666583 2.162308 2.560693 1.408529 2.234790 12 H 4.403447 2.399228 2.489645 2.234891 2.697863 13 C 2.958982 3.768445 4.460912 1.489179 2.250583 14 C 4.460738 2.831010 2.959395 2.329845 3.348773 15 O 5.603176 3.373838 3.113982 3.538390 4.535538 16 O 3.113483 4.840674 5.603314 2.503491 2.931808 17 O 4.113005 3.715978 4.113456 2.360167 3.343901 18 C 2.211523 2.521111 3.512299 2.727835 2.665618 19 H 2.597819 3.260207 4.218033 3.796028 3.666922 20 H 2.496055 3.293051 4.173804 2.721410 2.231849 21 C 3.512250 1.490524 2.211504 3.095939 3.348443 22 H 4.218289 2.120632 2.597698 4.194102 4.420160 23 H 4.173458 2.151853 2.496179 3.259755 3.339303 11 12 13 14 15 11 C 0.000000 12 H 1.092922 0.000000 13 C 2.329841 3.348742 0.000000 14 C 1.489272 2.250570 2.279241 0.000000 15 O 2.503487 2.931570 3.407086 1.220596 0.000000 16 O 3.538373 4.535527 1.220549 3.406934 4.439162 17 O 2.360207 3.343848 1.408982 1.408943 2.234940 18 C 3.096364 3.349332 3.896534 4.319296 5.305693 19 H 4.194407 4.420989 4.845589 5.350770 6.293047 20 H 3.260651 3.340830 4.043230 4.644143 5.698859 21 C 2.727788 2.665868 4.318987 3.896716 4.624816 22 H 3.795948 3.666912 5.350693 4.845832 5.438240 23 H 2.721078 2.231933 4.643388 4.043294 4.723713 16 17 18 19 20 16 O 0.000000 17 O 2.234753 0.000000 18 C 4.624545 4.677730 0.000000 19 H 5.437930 5.653509 1.126116 0.000000 20 H 4.723452 4.982496 1.122440 1.800955 0.000000 21 C 5.305348 4.677713 1.523006 2.170029 2.178476 22 H 6.292982 5.653696 2.170026 2.259270 2.900619 23 H 5.698039 4.982202 2.178420 2.900821 2.288740 21 22 23 21 C 0.000000 22 H 1.126114 0.000000 23 H 1.122437 1.800875 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 0.846133 -0.698857 1.435990 2 1 0 0.349171 -1.254768 2.245547 3 6 0 0.846044 0.698372 1.436168 4 1 0 0.348955 1.254016 2.245829 5 6 0 1.303380 1.357184 0.297117 6 1 0 1.153200 2.444199 0.191977 7 6 0 1.303422 -1.357333 0.296721 8 1 0 1.153341 -2.444342 0.191356 9 6 0 -0.277240 0.704201 -1.026225 10 1 0 0.142515 1.348737 -1.802683 11 6 0 -0.277393 -0.704328 -1.026224 12 1 0 0.142000 -1.349127 -1.802642 13 6 0 -1.466806 1.139733 -0.243348 14 6 0 -1.467083 -1.139508 -0.243161 15 8 0 -1.949644 -2.219487 0.057897 16 8 0 -1.949276 2.219676 0.057794 17 8 0 -2.154823 0.000209 0.218550 18 6 0 2.401765 0.761571 -0.515613 19 1 0 3.376272 1.129521 -0.087727 20 1 0 2.352754 1.144736 -1.569488 21 6 0 2.401640 -0.761435 -0.515981 22 1 0 3.376277 -1.129749 -0.088709 23 1 0 2.352284 -1.144004 -1.570055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577751 0.8581191 0.6509670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6227383653 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=895364. SCF Done: E(RAM1) = -0.515047825253E-01 A.U. after 11 cycles Convg = 0.9923D-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 -0.000000765 -0.000001740 -0.000004280 2 1 -0.000001487 -0.000000122 -0.000000797 3 6 0.000001897 0.000001612 0.000003259 4 1 -0.000000769 -0.000000205 -0.000000535 5 6 -0.000014554 0.000009443 0.000008948 6 1 0.000001047 0.000001031 0.000000212 7 6 -0.000006469 -0.000003422 -0.000002966 8 1 0.000002901 0.000000265 0.000002615 9 6 0.000001565 0.000030586 0.000036894 10 1 -0.000001184 -0.000004073 -0.000010742 11 6 0.000037540 -0.000024257 -0.000030081 12 1 -0.000005848 -0.000003537 0.000001099 13 6 0.000002109 0.000034403 -0.000010995 14 6 -0.000021713 0.000042319 0.000010894 15 8 0.000008409 -0.000064046 0.000014550 16 8 0.000000544 -0.000048069 -0.000008434 17 8 -0.000000999 0.000031886 -0.000000466 18 6 0.000000091 0.000017324 -0.000016447 19 1 -0.000002077 0.000006143 0.000000849 20 1 0.000007168 0.000007340 -0.000002088 21 6 -0.000013041 -0.000025537 0.000020115 22 1 0.000006671 -0.000006333 -0.000007385 23 1 -0.000001038 -0.000001012 -0.000004219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064046 RMS 0.000016798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063164 RMS 0.000006927 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Eigenvalues --- -0.06912 0.00013 0.00182 0.00294 0.00378 Eigenvalues --- 0.00565 0.00812 0.00885 0.00967 0.01135 Eigenvalues --- 0.01239 0.01381 0.01463 0.01579 0.01821 Eigenvalues --- 0.01839 0.02005 0.02050 0.02164 0.02240 Eigenvalues --- 0.02619 0.02834 0.02936 0.03237 0.03501 Eigenvalues --- 0.04532 0.04739 0.04978 0.05013 0.05444 Eigenvalues --- 0.06009 0.06812 0.08114 0.09460 0.10297 Eigenvalues --- 0.11349 0.11461 0.11630 0.11912 0.15699 Eigenvalues --- 0.19304 0.20484 0.22512 0.23888 0.25614 Eigenvalues --- 0.28311 0.28644 0.29112 0.29735 0.31242 Eigenvalues --- 0.35045 0.35379 0.35807 0.35931 0.39850 Eigenvalues --- 0.41337 0.41547 0.49101 0.54596 0.55050 Eigenvalues --- 0.60861 0.95250 0.959851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43101 0.42402 0.27068 0.21679 0.15023 R17 R22 D24 D118 D35 1 0.14143 0.13946 0.13738 0.12397 -0.12056 RFO step: Lambda0=3.098522328D-09 Lambda=-1.48370905D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120856 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64038 -0.00001 0.00000 0.00007 0.00008 2.64046 R3 2.63252 0.00000 0.00000 -0.00010 -0.00010 2.63241 R4 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R5 2.63251 0.00000 0.00000 -0.00008 -0.00008 2.63243 R6 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R7 4.08635 0.00000 0.00000 -0.00015 -0.00015 4.08619 R8 2.81673 -0.00001 0.00000 -0.00014 -0.00014 2.81659 R9 4.83924 0.00000 0.00000 0.00020 0.00020 4.83944 R10 2.08317 0.00000 0.00000 -0.00002 -0.00002 2.08315 R11 4.08617 0.00000 0.00000 0.00067 0.00067 4.08684 R12 2.81668 0.00000 0.00000 0.00000 0.00000 2.81668 R13 4.83901 0.00000 0.00000 0.00083 0.00083 4.83983 R14 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R15 2.66173 -0.00002 0.00000 -0.00026 -0.00026 2.66148 R16 2.81414 0.00001 0.00000 0.00034 0.00034 2.81448 R17 5.15486 0.00000 0.00000 -0.00057 -0.00057 5.15429 R18 5.14272 0.00000 0.00000 -0.00322 -0.00322 5.13950 R19 4.25299 0.00000 0.00000 -0.00031 -0.00031 4.25267 R20 2.06532 0.00000 0.00000 0.00003 0.00003 2.06535 R21 2.81432 -0.00002 0.00000 -0.00030 -0.00030 2.81402 R22 5.15477 0.00000 0.00000 0.00041 0.00041 5.15518 R23 5.14209 0.00000 0.00000 0.00271 0.00271 5.14480 R24 2.30650 0.00005 0.00000 0.00012 0.00012 2.30662 R25 2.66259 0.00001 0.00000 -0.00015 -0.00015 2.66244 R26 2.30659 -0.00006 0.00000 -0.00017 -0.00017 2.30642 R27 2.66252 -0.00002 0.00000 0.00011 0.00011 2.66262 R28 2.12805 0.00000 0.00000 -0.00002 -0.00002 2.12804 R29 2.12110 -0.00001 0.00000 -0.00004 -0.00004 2.12106 R30 2.87807 -0.00003 0.00000 -0.00032 -0.00032 2.87775 R31 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R32 2.12110 0.00000 0.00000 -0.00003 -0.00003 2.12107 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A2 2.10715 0.00000 0.00000 0.00006 0.00006 2.10722 A3 2.06327 0.00000 0.00000 -0.00005 -0.00005 2.06322 A4 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10010 A5 2.06326 0.00000 0.00000 0.00003 0.00003 2.06329 A6 2.10716 0.00000 0.00000 -0.00003 -0.00003 2.10714 A7 2.09393 0.00000 0.00000 -0.00009 -0.00009 2.09384 A8 1.68868 0.00000 0.00000 -0.00033 -0.00033 1.68835 A9 2.09298 0.00000 0.00000 0.00035 0.00035 2.09333 A10 2.02909 0.00000 0.00000 -0.00014 -0.00014 2.02895 A11 2.09390 0.00000 0.00000 0.00006 0.00006 2.09396 A12 1.68869 0.00000 0.00000 -0.00012 -0.00012 1.68857 A13 2.09301 0.00000 0.00000 -0.00006 -0.00006 2.09295 A14 2.02909 0.00000 0.00000 0.00002 0.00002 2.02911 A15 1.54675 0.00000 0.00000 -0.00013 -0.00013 1.54662 A16 1.87764 0.00000 0.00000 -0.00029 -0.00029 1.87735 A17 1.74554 0.00000 0.00000 0.00087 0.00087 1.74641 A18 0.88522 0.00000 0.00000 0.00046 0.00046 0.88568 A19 1.28984 0.00000 0.00000 -0.00083 -0.00082 1.28901 A20 2.31792 0.00000 0.00000 -0.00031 -0.00031 2.31761 A21 1.56819 0.00000 0.00000 0.00141 0.00141 1.56961 A22 0.86068 0.00000 0.00000 -0.00002 -0.00002 0.86065 A23 0.98261 0.00000 0.00000 0.00052 0.00052 0.98313 A24 2.20157 0.00000 0.00000 0.00043 0.00043 2.20200 A25 2.10342 0.00000 0.00000 -0.00052 -0.00052 2.10290 A26 1.31129 0.00000 0.00000 0.00083 0.00083 1.31212 A27 0.91670 0.00000 0.00000 0.00112 0.00112 0.91781 A28 1.86751 0.00000 0.00000 -0.00012 -0.00011 1.86739 A29 1.59194 0.00000 0.00000 -0.00099 -0.00099 1.59094 A30 1.73350 0.00000 0.00000 -0.00182 -0.00182 1.73168 A31 2.31849 0.00000 0.00000 0.00083 0.00083 2.31932 A32 2.54914 0.00000 0.00000 0.00200 0.00200 2.55114 A33 1.87750 0.00000 0.00000 0.00030 0.00030 1.87780 A34 1.54672 0.00000 0.00000 0.00008 0.00008 1.54680 A35 1.74576 0.00000 0.00000 -0.00062 -0.00062 1.74514 A36 0.88532 0.00000 0.00000 -0.00045 -0.00045 0.88488 A37 2.31781 0.00000 0.00000 0.00020 0.00019 2.31800 A38 1.28960 0.00000 0.00000 0.00071 0.00071 1.29030 A39 1.56856 0.00000 0.00000 -0.00114 -0.00114 1.56742 A40 0.86070 0.00000 0.00000 -0.00011 -0.00011 0.86059 A41 0.98276 0.00000 0.00000 -0.00060 -0.00060 0.98216 A42 2.20177 0.00000 0.00000 -0.00020 -0.00020 2.20157 A43 1.86742 0.00000 0.00000 0.00018 0.00018 1.86760 A44 1.59163 0.00000 0.00000 0.00098 0.00098 1.59261 A45 1.73298 0.00000 0.00000 0.00178 0.00178 1.73477 A46 2.10328 0.00000 0.00000 0.00012 0.00012 2.10340 A47 1.31156 0.00000 0.00000 -0.00073 -0.00073 1.31082 A48 0.91706 0.00000 0.00000 -0.00099 -0.00099 0.91607 A49 2.31868 0.00000 0.00000 -0.00057 -0.00057 2.31811 A50 2.54968 0.00000 0.00000 -0.00183 -0.00183 2.54786 A51 2.35215 -0.00001 0.00000 -0.00037 -0.00037 2.35178 A52 1.90273 -0.00001 0.00000 -0.00003 -0.00004 1.90269 A53 2.02827 0.00002 0.00000 0.00040 0.00040 2.02867 A54 2.35189 0.00002 0.00000 0.00047 0.00047 2.35236 A55 1.90272 0.00001 0.00000 -0.00001 -0.00001 1.90272 A56 2.02853 -0.00003 0.00000 -0.00046 -0.00046 2.02807 A57 1.88434 -0.00001 0.00000 -0.00002 -0.00002 1.88432 A58 1.87544 0.00000 0.00000 0.00029 0.00029 1.87572 A59 1.92129 0.00000 0.00000 -0.00004 -0.00004 1.92125 A60 1.98195 0.00000 0.00000 0.00018 0.00017 1.98212 A61 2.75947 0.00000 0.00000 -0.00027 -0.00028 2.75920 A62 1.54964 0.00000 0.00000 0.00126 0.00126 1.55090 A63 1.85772 0.00000 0.00000 -0.00018 -0.00018 1.85753 A64 1.90382 0.00000 0.00000 -0.00007 -0.00007 1.90375 A65 1.91892 0.00000 0.00000 -0.00018 -0.00017 1.91875 A66 1.98201 0.00000 0.00000 -0.00005 -0.00005 1.98195 A67 1.87555 0.00000 0.00000 -0.00028 -0.00028 1.87527 A68 1.92130 0.00000 0.00000 0.00006 0.00006 1.92136 A69 1.54999 0.00000 0.00000 -0.00125 -0.00125 1.54874 A70 2.75937 0.00000 0.00000 0.00051 0.00051 2.75988 A71 1.90382 0.00000 0.00000 -0.00011 -0.00010 1.90372 A72 1.91885 0.00000 0.00000 0.00009 0.00010 1.91894 A73 1.85761 0.00000 0.00000 0.00029 0.00029 1.85790 D1 -0.00007 0.00000 0.00000 0.00046 0.00046 0.00039 D2 -2.97286 0.00000 0.00000 0.00068 0.00068 -2.97218 D3 2.97267 0.00000 0.00000 0.00049 0.00049 2.97316 D4 -0.00011 0.00000 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D60 -2.76348 0.00000 0.00000 0.00115 0.00115 -2.76232 D61 0.50846 0.00000 0.00000 0.00157 0.00157 0.51003 D62 0.51668 0.00000 0.00000 0.00246 0.00246 0.51913 D63 -1.26381 0.00000 0.00000 0.00132 0.00132 -1.26249 D64 2.37111 0.00000 0.00000 0.00107 0.00107 2.37218 D65 -0.00014 0.00000 0.00000 0.00118 0.00118 0.00105 D66 -0.39227 0.00000 0.00000 0.00156 0.00156 -0.39070 D67 0.90051 0.00000 0.00000 0.00197 0.00197 0.90247 D68 0.90872 0.00000 0.00000 0.00285 0.00285 0.91157 D69 -0.87176 0.00000 0.00000 0.00172 0.00172 -0.87005 D70 2.76315 0.00000 0.00000 0.00147 0.00147 2.76462 D71 0.39191 0.00000 0.00000 0.00158 0.00158 0.39349 D72 -0.00022 0.00000 0.00000 0.00196 0.00196 0.00174 D73 1.20256 0.00000 0.00000 -0.00053 -0.00053 1.20203 D74 -1.94911 0.00000 0.00000 -0.00064 -0.00064 -1.94976 D75 0.79745 0.00000 0.00000 -0.00078 -0.00078 0.79668 D76 -2.35422 0.00000 0.00000 -0.00089 -0.00089 -2.35511 D77 -0.44403 0.00000 0.00000 -0.00079 -0.00079 -0.44482 D78 2.68748 0.00000 0.00000 -0.00090 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3.12569 0.00000 0.00000 -0.00011 -0.00011 3.12558 D98 -0.00560 0.00000 0.00000 -0.00046 -0.00046 -0.00607 D99 0.44396 0.00000 0.00000 -0.00023 -0.00023 0.44372 D100 -2.68734 0.00000 0.00000 -0.00059 -0.00059 -2.68792 D101 -1.26809 0.00000 0.00000 0.00120 0.00120 -1.26689 D102 1.88380 0.00000 0.00000 0.00085 0.00085 1.88464 D103 -0.72762 0.00000 0.00000 0.00141 0.00141 -0.72621 D104 2.42427 0.00000 0.00000 0.00106 0.00106 2.42532 D105 -2.64286 0.00000 0.00000 -0.00095 -0.00095 -2.64381 D106 -0.10210 0.00000 0.00000 -0.00505 -0.00505 -0.10715 D107 0.00024 0.00000 0.00000 -0.00212 -0.00212 -0.00188 D108 2.54100 0.00000 0.00000 -0.00622 -0.00622 2.53478 D109 2.22072 0.00000 0.00000 -0.00252 -0.00252 2.21821 D110 -1.52171 0.00000 0.00000 -0.00661 -0.00661 -1.52832 D111 -2.00192 0.00000 0.00000 -0.00314 -0.00314 -2.00505 D112 0.53883 0.00000 0.00000 -0.00723 -0.00723 0.53160 D113 -0.00928 0.00000 0.00000 0.00036 0.00036 -0.00892 D114 3.12433 0.00000 0.00000 0.00027 0.00027 3.12460 D115 0.00922 0.00000 0.00000 0.00005 0.00005 0.00927 D116 -3.12422 0.00000 0.00000 -0.00023 -0.00023 -3.12445 D117 -0.00027 0.00000 0.00000 0.00253 0.00253 0.00226 D118 0.82513 0.00000 0.00000 0.00192 0.00192 0.82705 D119 -2.09145 0.00000 0.00000 0.00299 0.00299 -2.08846 D120 2.16095 0.00000 0.00000 0.00264 0.00264 2.16359 D121 -0.82552 0.00000 0.00000 0.00170 0.00170 -0.82382 D122 -0.00013 0.00000 0.00000 0.00110 0.00110 0.00097 D123 -2.91670 0.00000 0.00000 0.00216 0.00216 -2.91454 D124 1.33570 0.00000 0.00000 0.00182 0.00182 1.33751 D125 2.09073 0.00000 0.00000 0.00296 0.00296 2.09369 D126 2.91613 0.00000 0.00000 0.00235 0.00235 2.91848 D127 -0.00045 0.00000 0.00000 0.00342 0.00342 0.00297 D128 -2.03123 0.00000 0.00000 0.00307 0.00307 -2.02816 D129 -2.16149 0.00000 0.00000 0.00259 0.00260 -2.15889 D130 -1.33609 0.00000 0.00000 0.00199 0.00199 -1.33410 D131 2.03052 0.00000 0.00000 0.00306 0.00305 2.03357 D132 -0.00027 0.00000 0.00000 0.00271 0.00271 0.00244 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005047 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-7.265339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034446 0.743823 -0.367347 2 1 0 1.474579 1.298418 -1.210016 3 6 0 1.091351 -0.651904 -0.334676 4 1 0 1.577075 -1.207577 -1.151189 5 6 0 0.348261 -1.318840 0.636677 6 1 0 0.227710 -2.413268 0.582713 7 6 0 0.238264 1.392685 0.573695 8 1 0 0.028986 2.469931 0.469145 9 6 0 -1.603113 -0.762132 -0.110213 10 1 0 -2.049137 -1.409382 0.649146 11 6 0 -1.660852 0.644737 -0.141179 12 1 0 -2.158916 1.285687 0.590688 13 6 0 -1.483223 -1.224027 -1.521053 14 6 0 -1.577480 1.052683 -1.570896 15 8 0 -1.595139 2.119885 -2.162848 16 8 0 -1.411447 -2.314324 -2.065108 17 8 0 -1.463803 -0.101054 -2.371677 18 6 0 0.150689 -0.699198 1.977767 19 1 0 1.012731 -1.018659 2.628111 20 1 0 -0.777809 -1.107872 2.458079 21 6 0 0.090688 0.822055 1.942732 22 1 0 0.925656 1.237924 2.573635 23 1 0 -0.866762 1.178322 2.407699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100629 0.000000 3 C 1.397269 2.171829 0.000000 4 H 2.171824 2.508780 1.100634 0.000000 5 C 2.394472 3.395424 1.393023 2.172286 0.000000 6 H 3.394210 4.306411 2.165613 2.506171 1.102369 7 C 1.393014 2.172323 2.394418 3.395439 2.714486 8 H 2.165668 2.506344 3.394201 4.306522 3.805889 9 C 3.048071 3.863627 2.706043 3.375744 2.162321 10 H 3.895900 4.817181 3.377031 4.053559 2.399139 11 C 2.706586 3.376483 3.048498 3.864630 2.915001 12 H 3.377723 4.055241 3.895484 4.817482 3.615469 13 C 3.397372 3.899752 2.891928 3.082612 2.831806 14 C 2.892419 3.083129 3.399488 3.903351 3.769082 15 O 3.468731 3.317509 4.271096 4.707272 4.841382 16 O 4.268144 4.702365 3.467281 3.315329 3.374493 17 O 3.312462 3.455729 3.313853 3.458457 3.717092 18 C 2.891867 3.988122 2.496892 3.476117 1.490474 19 H 3.475569 4.507035 2.986435 3.825870 2.120716 20 H 3.833546 4.931369 3.391333 4.310711 2.151754 21 C 2.496650 3.475902 2.891447 3.987618 2.521022 22 H 2.984183 3.823741 3.472345 4.503237 3.259177 23 H 3.391793 4.310935 3.834651 4.932599 3.293724 6 7 8 9 10 6 H 0.000000 7 C 3.805979 0.000000 8 H 4.888560 1.102355 0.000000 9 C 2.560920 2.915756 3.666829 0.000000 10 H 2.489223 3.617938 4.404550 1.092930 0.000000 11 C 3.666344 2.162664 2.561130 1.408393 2.234901 12 H 4.402081 2.399627 2.490808 2.234668 2.697937 13 C 2.960982 3.768112 4.460156 1.489359 2.250418 14 C 4.462013 2.830512 2.958225 2.329765 3.348554 15 O 5.604495 3.373256 3.112508 3.538275 4.535322 16 O 3.115699 4.840118 5.602356 2.503528 2.931338 17 O 4.115333 3.715306 4.112013 2.360222 3.343607 18 C 2.211367 2.520925 3.511998 2.727535 2.666239 19 H 2.597084 3.261135 4.218903 3.795638 3.666606 20 H 2.496422 3.291822 4.172224 2.719704 2.231462 21 C 3.512227 1.490523 2.211506 3.097288 3.351346 22 H 4.216883 2.120429 2.598218 4.194990 4.422813 23 H 4.174681 2.151884 2.495718 3.263043 3.344656 11 12 13 14 15 11 C 0.000000 12 H 1.092938 0.000000 13 C 2.329782 3.348832 0.000000 14 C 1.489115 2.250512 2.279206 0.000000 15 O 2.503503 2.931841 3.406783 1.220507 0.000000 16 O 3.538326 4.535642 1.220613 3.407133 4.439088 17 O 2.360117 3.343925 1.408903 1.409000 2.234598 18 C 3.094798 3.346347 3.897032 4.318410 5.304700 19 H 4.193316 4.418195 4.846393 5.350824 6.293229 20 H 3.256922 3.335226 4.042845 4.641133 5.695561 21 C 2.728006 2.665276 4.319890 3.896352 4.624085 22 H 3.796328 3.667280 5.350736 4.845322 5.437512 23 H 2.722511 2.232200 4.646116 4.043528 4.723026 16 17 18 19 20 16 O 0.000000 17 O 2.235015 0.000000 18 C 4.625337 4.677822 0.000000 19 H 5.438906 5.654476 1.126108 0.000000 20 H 4.724007 4.981045 1.122418 1.800806 0.000000 21 C 5.306229 4.677894 1.522839 2.169823 2.178184 22 H 6.292731 5.653184 2.169810 2.258919 2.901362 23 H 5.700987 4.983542 2.178332 2.899621 2.288479 21 22 23 21 C 0.000000 22 H 1.126125 0.000000 23 H 1.122422 1.801069 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 -0.845503 0.696781 1.436793 2 1 0 -0.347640 1.251295 2.246749 3 6 0 -0.846537 -0.700487 1.435276 4 1 0 -0.349801 -1.257483 2.244229 5 6 0 -1.304246 -1.357561 0.295422 6 1 0 -1.155039 -2.444607 0.189181 7 6 0 -1.302935 1.356922 0.298612 8 1 0 -1.152246 2.443950 0.194446 9 6 0 0.277527 -0.704267 -1.026255 10 1 0 -0.141160 -1.349242 -1.802918 11 6 0 0.277040 0.704126 -1.026020 12 1 0 -0.143248 1.348694 -1.802166 13 6 0 1.467306 -1.139278 -0.243068 14 6 0 1.466684 1.139928 -0.243533 15 8 0 1.949164 2.219830 0.057572 16 8 0 1.949741 -2.219259 0.058251 17 8 0 2.154998 0.000547 0.218329 18 6 0 -2.401534 -0.760221 -0.517385 19 1 0 -3.376726 -1.129383 -0.092135 20 1 0 -2.350839 -1.140754 -1.572111 21 6 0 -2.401894 0.762615 -0.514251 22 1 0 -3.376018 1.129524 -0.084579 23 1 0 -2.353957 1.147718 -1.567451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578427 0.8580933 0.6509561 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6245681699 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=895364. SCF Done: E(RAM1) = -0.515046027567E-01 A.U. after 18 cycles Convg = 0.7179D-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 -0.000000003 0.000013993 0.000014417 2 1 0.000002999 0.000000368 0.000001560 3 6 -0.000008786 -0.000012128 -0.000001110 4 1 0.000002140 0.000000010 0.000001511 5 6 0.000044253 -0.000035334 -0.000030342 6 1 -0.000004348 -0.000003665 -0.000003456 7 6 0.000026864 0.000019272 -0.000000989 8 1 -0.000008499 0.000003423 -0.000003881 9 6 -0.000023591 -0.000071331 -0.000080639 10 1 0.000011600 0.000012506 0.000021754 11 6 -0.000078368 0.000045278 0.000059111 12 1 0.000012337 0.000007895 -0.000004743 13 6 -0.000000209 -0.000083449 0.000027462 14 6 0.000040363 -0.000086786 -0.000024143 15 8 -0.000013115 0.000144670 -0.000032340 16 8 -0.000008590 0.000111045 0.000020270 17 8 0.000003691 -0.000073388 -0.000010905 18 6 -0.000006658 -0.000053309 0.000059222 19 1 0.000018105 -0.000009148 -0.000013259 20 1 -0.000018792 -0.000024410 0.000008792 21 6 0.000015048 0.000074921 -0.000026727 22 1 -0.000011867 0.000014597 0.000014843 23 1 0.000005426 0.000004971 0.000003593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144670 RMS 0.000038822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142373 RMS 0.000016681 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Eigenvalues --- -0.06930 0.00022 0.00163 0.00295 0.00381 Eigenvalues --- 0.00578 0.00813 0.00897 0.00972 0.01137 Eigenvalues --- 0.01241 0.01385 0.01466 0.01585 0.01825 Eigenvalues --- 0.01841 0.02008 0.02050 0.02165 0.02242 Eigenvalues --- 0.02628 0.02843 0.02938 0.03239 0.03509 Eigenvalues --- 0.04535 0.04753 0.04991 0.05028 0.05445 Eigenvalues --- 0.06018 0.06820 0.08134 0.09466 0.10400 Eigenvalues --- 0.11354 0.11461 0.11632 0.11922 0.15718 Eigenvalues --- 0.19316 0.20492 0.22579 0.23926 0.25617 Eigenvalues --- 0.28298 0.28645 0.29130 0.29759 0.31268 Eigenvalues --- 0.35057 0.35402 0.35816 0.35976 0.39856 Eigenvalues --- 0.41338 0.41552 0.49152 0.54663 0.55100 Eigenvalues --- 0.60896 0.95376 0.960491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43190 0.42395 0.27301 0.21810 0.14983 R17 R22 D24 D118 D35 1 0.13983 0.13881 0.13517 0.12568 -0.12128 RFO step: Lambda0=2.863813401D-08 Lambda=-4.33669685D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121155 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R2 2.64046 0.00003 0.00000 -0.00004 -0.00004 2.64042 R3 2.63241 0.00000 0.00000 0.00005 0.00005 2.63247 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63243 0.00000 0.00000 0.00004 0.00004 2.63248 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 4.08619 0.00001 0.00000 0.00017 0.00018 4.08637 R8 2.81659 0.00002 0.00000 0.00008 0.00008 2.81667 R9 4.83944 0.00001 0.00000 -0.00018 -0.00018 4.83926 R10 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R11 4.08684 0.00001 0.00000 -0.00044 -0.00044 4.08640 R12 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R13 4.83983 0.00001 0.00000 -0.00047 -0.00047 4.83936 R14 2.06534 0.00001 0.00000 0.00000 0.00000 2.06534 R15 2.66148 0.00006 0.00000 0.00014 0.00014 2.66162 R16 2.81448 -0.00003 0.00000 -0.00021 -0.00021 2.81427 R17 5.15429 0.00001 0.00000 0.00057 0.00057 5.15486 R18 5.13950 0.00001 0.00000 0.00328 0.00328 5.14278 R19 4.25267 -0.00001 0.00000 0.00026 0.00026 4.25293 R20 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R21 2.81402 0.00005 0.00000 0.00019 0.00019 2.81421 R22 5.15518 0.00001 0.00000 -0.00027 -0.00027 5.15491 R23 5.14480 0.00000 0.00000 -0.00253 -0.00253 5.14227 R24 2.30662 -0.00011 0.00000 -0.00007 -0.00007 2.30656 R25 2.66244 -0.00001 0.00000 0.00009 0.00009 2.66253 R26 2.30642 0.00014 0.00000 0.00009 0.00009 2.30652 R27 2.66262 0.00004 0.00000 -0.00007 -0.00006 2.66256 R28 2.12804 0.00001 0.00000 0.00002 0.00002 2.12806 R29 2.12106 0.00002 0.00000 -0.00001 -0.00001 2.12106 R30 2.87775 0.00009 0.00000 0.00019 0.00019 2.87794 R31 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R32 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 A1 2.10012 -0.00001 0.00000 0.00000 0.00000 2.10012 A2 2.10722 -0.00001 0.00000 -0.00005 -0.00005 2.10717 A3 2.06322 0.00001 0.00000 0.00004 0.00004 2.06326 A4 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A5 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06325 A6 2.10714 0.00000 0.00000 0.00004 0.00004 2.10717 A7 2.09384 0.00001 0.00000 0.00007 0.00007 2.09391 A8 1.68835 0.00000 0.00000 0.00029 0.00029 1.68863 A9 2.09333 0.00000 0.00000 -0.00032 -0.00032 2.09302 A10 2.02895 0.00000 0.00000 0.00014 0.00014 2.02908 A11 2.09396 0.00001 0.00000 -0.00004 -0.00004 2.09392 A12 1.68857 0.00000 0.00000 -0.00005 -0.00005 1.68852 A13 2.09295 0.00000 0.00000 0.00014 0.00014 2.09308 A14 2.02911 0.00000 0.00000 -0.00007 -0.00007 2.02904 A15 1.54662 0.00000 0.00000 0.00014 0.00014 1.54676 A16 1.87735 0.00000 0.00000 0.00026 0.00026 1.87761 A17 1.74641 0.00000 0.00000 -0.00087 -0.00086 1.74554 A18 0.88568 0.00000 0.00000 -0.00048 -0.00047 0.88521 A19 1.28901 0.00000 0.00000 0.00078 0.00078 1.28980 A20 2.31761 0.00000 0.00000 0.00028 0.00028 2.31789 A21 1.56961 0.00000 0.00000 -0.00141 -0.00141 1.56820 A22 0.86065 0.00000 0.00000 0.00001 0.00001 0.86066 A23 0.98313 0.00000 0.00000 -0.00053 -0.00053 0.98261 A24 2.20200 -0.00001 0.00000 -0.00026 -0.00026 2.20174 A25 2.10290 0.00001 0.00000 0.00038 0.00038 2.10329 A26 1.31212 -0.00001 0.00000 -0.00075 -0.00075 1.31137 A27 0.91781 -0.00001 0.00000 -0.00101 -0.00101 0.91681 A28 1.86739 0.00000 0.00000 0.00008 0.00008 1.86748 A29 1.59094 0.00000 0.00000 0.00100 0.00100 1.59194 A30 1.73168 0.00001 0.00000 0.00182 0.00182 1.73350 A31 2.31932 0.00000 0.00000 -0.00083 -0.00083 2.31849 A32 2.55114 0.00000 0.00000 -0.00200 -0.00200 2.54914 A33 1.87780 0.00000 0.00000 -0.00027 -0.00027 1.87753 A34 1.54680 0.00000 0.00000 -0.00014 -0.00014 1.54667 A35 1.74514 0.00000 0.00000 0.00069 0.00069 1.74582 A36 0.88488 0.00000 0.00000 0.00040 0.00041 0.88528 A37 2.31800 0.00000 0.00000 -0.00020 -0.00020 2.31780 A38 1.29030 0.00000 0.00000 -0.00075 -0.00075 1.28955 A39 1.56742 0.00000 0.00000 0.00122 0.00122 1.56864 A40 0.86059 0.00000 0.00000 0.00005 0.00005 0.86064 A41 0.98216 0.00000 0.00000 0.00052 0.00052 0.98268 A42 2.20157 0.00001 0.00000 0.00012 0.00012 2.20170 A43 1.86760 -0.00001 0.00000 -0.00012 -0.00012 1.86749 A44 1.59261 0.00000 0.00000 -0.00099 -0.00099 1.59162 A45 1.73477 0.00001 0.00000 -0.00180 -0.00180 1.73297 A46 2.10340 0.00000 0.00000 -0.00011 -0.00011 2.10329 A47 1.31082 0.00000 0.00000 0.00068 0.00068 1.31151 A48 0.91607 0.00000 0.00000 0.00094 0.00094 0.91701 A49 2.31811 0.00000 0.00000 0.00062 0.00062 2.31873 A50 2.54786 0.00000 0.00000 0.00183 0.00183 2.54969 A51 2.35178 0.00002 0.00000 0.00022 0.00022 2.35200 A52 1.90269 0.00002 0.00000 0.00002 0.00001 1.90271 A53 2.02867 -0.00005 0.00000 -0.00023 -0.00023 2.02844 A54 2.35236 -0.00004 0.00000 -0.00028 -0.00028 2.35209 A55 1.90272 -0.00002 0.00000 0.00001 0.00001 1.90272 A56 2.02807 0.00006 0.00000 0.00027 0.00027 2.02834 A57 1.88432 0.00001 0.00000 0.00001 0.00001 1.88433 A58 1.87572 -0.00001 0.00000 -0.00027 -0.00026 1.87546 A59 1.92125 -0.00001 0.00000 0.00009 0.00009 1.92134 A60 1.98212 -0.00001 0.00000 -0.00012 -0.00013 1.98199 A61 2.75920 -0.00001 0.00000 0.00031 0.00031 2.75951 A62 1.55090 0.00000 0.00000 -0.00121 -0.00121 1.54968 A63 1.85753 0.00000 0.00000 0.00018 0.00017 1.85771 A64 1.90375 0.00001 0.00000 -0.00001 -0.00001 1.90375 A65 1.91875 0.00001 0.00000 0.00014 0.00014 1.91889 A66 1.98195 0.00000 0.00000 0.00005 0.00005 1.98200 A67 1.87527 0.00000 0.00000 0.00018 0.00019 1.87545 A68 1.92136 0.00000 0.00000 -0.00007 -0.00007 1.92130 A69 1.54874 0.00000 0.00000 0.00121 0.00121 1.54994 A70 2.75988 0.00000 0.00000 -0.00050 -0.00051 2.75937 A71 1.90372 0.00000 0.00000 0.00006 0.00006 1.90377 A72 1.91894 0.00000 0.00000 -0.00005 -0.00005 1.91890 A73 1.85790 0.00000 0.00000 -0.00019 -0.00019 1.85771 D1 0.00039 0.00000 0.00000 -0.00043 -0.00043 -0.00004 D2 -2.97218 0.00000 0.00000 -0.00057 -0.00057 -2.97275 D3 2.97316 0.00000 0.00000 -0.00047 -0.00048 2.97269 D4 0.00060 0.00000 0.00000 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-0.00079 -2.37137 D60 -2.76232 0.00000 0.00000 -0.00116 -0.00116 -2.76349 D61 0.51003 0.00000 0.00000 -0.00165 -0.00165 0.50839 D62 0.51913 0.00001 0.00000 -0.00260 -0.00260 0.51653 D63 -1.26249 0.00000 0.00000 -0.00130 -0.00130 -1.26379 D64 2.37218 0.00000 0.00000 -0.00103 -0.00103 2.37115 D65 0.00105 0.00000 0.00000 -0.00122 -0.00122 -0.00017 D66 -0.39070 0.00000 0.00000 -0.00159 -0.00159 -0.39229 D67 0.90247 0.00000 0.00000 -0.00206 -0.00206 0.90042 D68 0.91157 0.00001 0.00000 -0.00301 -0.00301 0.90856 D69 -0.87005 0.00000 0.00000 -0.00171 -0.00171 -0.87176 D70 2.76462 0.00000 0.00000 -0.00144 -0.00144 2.76318 D71 0.39349 0.00000 0.00000 -0.00163 -0.00163 0.39185 D72 0.00174 0.00000 0.00000 -0.00200 -0.00200 -0.00026 D73 1.20203 0.00000 0.00000 0.00057 0.00057 1.20260 D74 -1.94976 0.00000 0.00000 0.00062 0.00062 -1.94914 D75 0.79668 0.00000 0.00000 0.00082 0.00082 0.79749 D76 -2.35511 0.00000 0.00000 0.00087 0.00087 -2.35424 D77 -0.44482 0.00000 0.00000 0.00085 0.00085 -0.44397 D78 2.68658 0.00000 0.00000 0.00090 0.00090 2.68748 D79 -3.12628 0.00000 0.00000 0.00054 0.00054 -3.12574 D80 0.00512 0.00000 0.00000 0.00059 0.00059 0.00571 D81 1.26817 0.00000 0.00000 -0.00053 -0.00053 1.26764 D82 -1.88362 0.00000 0.00000 -0.00048 -0.00048 -1.88410 D83 0.72761 -0.00001 0.00000 -0.00046 -0.00046 0.72715 D84 -2.42418 -0.00001 0.00000 -0.00042 -0.00041 -2.42459 D85 0.09827 0.00000 0.00000 0.00521 0.00521 0.10348 D86 2.64209 -0.00001 0.00000 0.00099 0.00099 2.64308 D87 1.51664 0.00001 0.00000 0.00687 0.00687 1.52351 D88 -2.22272 0.00000 0.00000 0.00265 0.00265 -2.22007 D89 -2.54570 0.00000 0.00000 0.00641 0.00641 -2.53929 D90 -0.00188 0.00000 0.00000 0.00219 0.00219 0.00031 D91 -0.54400 0.00000 0.00000 0.00719 0.00719 -0.53682 D92 1.99982 0.00000 0.00000 0.00297 0.00296 2.00278 D93 -1.20268 0.00000 0.00000 0.00015 0.00015 -1.20253 D94 1.94886 0.00000 0.00000 0.00038 0.00038 1.94924 D95 -0.79783 0.00000 0.00000 0.00047 0.00047 -0.79735 D96 2.35371 0.00000 0.00000 0.00070 0.00070 2.35441 D97 3.12558 0.00000 0.00000 0.00020 0.00021 3.12579 D98 -0.00607 0.00000 0.00000 0.00043 0.00043 -0.00563 D99 0.44372 -0.00001 0.00000 0.00038 0.00038 0.44410 D100 -2.68792 0.00000 0.00000 0.00061 0.00061 -2.68732 D101 -1.26689 0.00000 0.00000 -0.00101 -0.00101 -1.26791 D102 1.88464 0.00000 0.00000 -0.00078 -0.00078 1.88386 D103 -0.72621 0.00000 0.00000 -0.00118 -0.00118 -0.72739 D104 2.42532 0.00000 0.00000 -0.00095 -0.00095 2.42437 D105 -2.64381 0.00000 0.00000 0.00095 0.00095 -2.64286 D106 -0.10715 0.00000 0.00000 0.00465 0.00465 -0.10251 D107 -0.00188 0.00000 0.00000 0.00219 0.00219 0.00031 D108 2.53478 0.00000 0.00000 0.00589 0.00589 2.54067 D109 2.21821 0.00001 0.00000 0.00251 0.00251 2.22072 D110 -1.52832 0.00001 0.00000 0.00621 0.00621 -1.52211 D111 -2.00505 0.00000 0.00000 0.00310 0.00310 -2.00196 D112 0.53160 0.00001 0.00000 0.00680 0.00679 0.53840 D113 -0.00892 0.00000 0.00000 -0.00031 -0.00031 -0.00923 D114 3.12460 0.00000 0.00000 -0.00027 -0.00027 3.12433 D115 0.00927 0.00000 0.00000 -0.00006 -0.00006 0.00921 D116 -3.12445 0.00000 0.00000 0.00012 0.00012 -3.12433 D117 0.00226 0.00000 0.00000 -0.00257 -0.00257 -0.00031 D118 0.82705 0.00000 0.00000 -0.00194 -0.00194 0.82511 D119 -2.08846 0.00000 0.00000 -0.00288 -0.00288 -2.09134 D120 2.16359 0.00000 0.00000 -0.00266 -0.00266 2.16093 D121 -0.82382 0.00000 0.00000 -0.00176 -0.00176 -0.82558 D122 0.00097 0.00000 0.00000 -0.00113 -0.00113 -0.00016 D123 -2.91454 0.00000 0.00000 -0.00207 -0.00207 -2.91661 D124 1.33751 0.00000 0.00000 -0.00185 -0.00185 1.33566 D125 2.09369 -0.00001 0.00000 -0.00300 -0.00300 2.09070 D126 2.91848 0.00000 0.00000 -0.00237 -0.00236 2.91612 D127 0.00297 -0.00001 0.00000 -0.00330 -0.00330 -0.00033 D128 -2.02816 -0.00001 0.00000 -0.00308 -0.00308 -2.03124 D129 -2.15889 0.00000 0.00000 -0.00271 -0.00271 -2.16160 D130 -1.33410 0.00001 0.00000 -0.00208 -0.00208 -1.33618 D131 2.03357 0.00001 0.00000 -0.00302 -0.00302 2.03055 D132 0.00244 0.00000 0.00000 -0.00280 -0.00280 -0.00036 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005019 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-2.025296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034561 0.744371 -0.366833 2 1 0 1.475103 1.299505 -1.208937 3 6 0 1.091204 -0.651370 -0.335155 4 1 0 1.576772 -1.206572 -1.152077 5 6 0 0.348157 -1.318816 0.635913 6 1 0 0.227176 -2.413155 0.581204 7 6 0 0.238098 1.392752 0.574345 8 1 0 0.029038 2.470105 0.470372 9 6 0 -1.603597 -0.761212 -0.109585 10 1 0 -2.049522 -1.407263 0.650855 11 6 0 -1.660612 0.645731 -0.141872 12 1 0 -2.158840 1.287700 0.588981 13 6 0 -1.484172 -1.224585 -1.519860 14 6 0 -1.576377 1.052179 -1.572069 15 8 0 -1.593074 2.118992 -2.164854 16 8 0 -1.413506 -2.315339 -2.063063 17 8 0 -1.463510 -0.102441 -2.371631 18 6 0 0.151724 -0.699913 1.977559 19 1 0 1.015387 -1.018435 2.626229 20 1 0 -0.775442 -1.110021 2.459213 21 6 0 0.089740 0.821370 1.942990 22 1 0 0.923220 1.238178 2.575226 23 1 0 -0.868774 1.176154 2.406934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397249 2.171816 0.000000 4 H 2.171815 2.508783 1.100631 0.000000 5 C 2.394450 3.395450 1.393046 2.172327 0.000000 6 H 3.394203 4.306479 2.165674 2.506295 1.102364 7 C 1.393042 2.172319 2.394454 3.395448 2.714499 8 H 2.165675 2.506290 3.394212 4.306481 3.805938 9 C 3.048415 3.864391 2.706455 3.376371 2.162413 10 H 3.895740 4.817509 3.377536 4.054732 2.399356 11 C 2.706344 3.376204 3.048331 3.864220 2.915398 12 H 3.377365 4.054403 3.895742 4.817413 3.616789 13 C 3.398570 3.901924 2.892173 3.083013 2.830843 14 C 2.892117 3.082948 3.398239 3.901372 3.768373 15 O 3.467986 3.316480 4.269432 4.704573 4.840578 16 O 4.269901 4.705389 3.468146 3.316778 3.373572 17 O 3.313105 3.457275 3.312872 3.456838 3.715781 18 C 2.891631 3.987826 2.496723 3.475930 1.490517 19 H 3.473654 4.504740 2.985009 3.824415 2.120562 20 H 3.834243 4.932149 3.391640 4.310876 2.151858 21 C 2.496777 3.475986 2.891684 3.987888 2.521037 22 H 2.985289 3.824686 3.474035 4.505188 3.260345 23 H 3.391594 4.310858 3.834111 4.932002 3.292767 6 7 8 9 10 6 H 0.000000 7 C 3.805929 0.000000 8 H 4.888535 1.102364 0.000000 9 C 2.560826 2.915333 3.666505 0.000000 10 H 2.489984 3.616510 4.403064 1.092932 0.000000 11 C 3.666519 2.162431 2.560880 1.408468 2.234827 12 H 4.403346 2.399284 2.489771 2.234800 2.697889 13 C 2.959034 3.768603 4.461118 1.489246 2.250555 14 C 4.460709 2.831150 2.959636 2.329805 3.348748 15 O 5.603079 3.373993 3.114313 3.538335 4.535530 16 O 3.113447 4.840833 5.603544 2.503502 2.931633 17 O 4.113034 3.716160 4.113718 2.360181 3.343859 18 C 2.211493 2.521054 3.512218 2.727834 2.665703 19 H 2.597816 3.260096 4.217880 3.796040 3.667009 20 H 2.496061 3.293002 4.173725 2.721440 2.231993 21 C 3.512193 1.490528 2.211473 3.095969 3.348561 22 H 4.218155 2.120568 2.597617 4.194112 4.420266 23 H 4.173432 2.151851 2.496127 3.259789 3.339465 11 12 13 14 15 11 C 0.000000 12 H 1.092933 0.000000 13 C 2.329821 3.348726 0.000000 14 C 1.489215 2.250527 2.279229 0.000000 15 O 2.503501 2.931679 3.406961 1.220558 0.000000 16 O 3.538357 4.535499 1.220576 3.407019 4.439132 17 O 2.360177 3.343830 1.408953 1.408966 2.234794 18 C 3.096337 3.349248 3.896586 4.319262 5.305669 19 H 4.194377 4.420900 4.845653 5.350738 6.293011 20 H 3.260649 3.340752 4.043322 4.644120 5.698863 21 C 2.727862 2.665880 4.319082 3.896776 4.624939 22 H 3.796024 3.666976 5.350745 4.845889 5.438375 23 H 2.721171 2.231965 4.643488 4.043333 4.723854 16 17 18 19 20 16 O 0.000000 17 O 2.234868 0.000000 18 C 4.624519 4.677756 0.000000 19 H 5.437917 5.653546 1.126119 0.000000 20 H 4.723442 4.982541 1.122415 1.800931 0.000000 21 C 5.305389 4.677816 1.522938 2.169913 2.178371 22 H 6.292972 5.653771 2.169932 2.259070 2.900508 23 H 5.698082 4.982289 2.178395 2.900754 2.288677 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122437 1.800947 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 0.846118 -0.698960 1.435908 2 1 0 0.349041 -1.254937 2.245348 3 6 0 0.845949 0.698289 1.436168 4 1 0 0.348706 1.253845 2.245794 5 6 0 1.303328 1.357176 0.297199 6 1 0 1.153104 2.444190 0.192130 7 6 0 1.303625 -1.357323 0.296693 8 1 0 1.153712 -2.444345 0.191254 9 6 0 -0.277268 0.704206 -1.026198 10 1 0 0.142372 1.348918 -1.802568 11 6 0 -0.277366 -0.704262 -1.026215 12 1 0 0.142104 -1.348972 -1.802679 13 6 0 -1.466915 1.139658 -0.243272 14 6 0 -1.467013 -1.139571 -0.243267 15 8 0 -1.949607 -2.219463 0.057895 16 8 0 -1.949331 2.219669 0.057820 17 8 0 -2.154869 0.000082 0.218501 18 6 0 2.401726 0.761678 -0.515540 19 1 0 3.376227 1.129613 -0.087621 20 1 0 2.352752 1.144867 -1.569383 21 6 0 2.401753 -0.761260 -0.516017 22 1 0 3.376398 -1.129457 -0.088658 23 1 0 2.352417 -1.143809 -1.570099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578096 0.8581067 0.6509601 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6234910644 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=895364. SCF Done: E(RAM1) = -0.515047975260E-01 A.U. after 18 cycles Convg = 0.5584D-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 -0.000000108 0.000005378 0.000004930 2 1 0.000000274 0.000000044 0.000000165 3 6 -0.000003694 -0.000005313 0.000001493 4 1 0.000000072 -0.000000127 0.000000155 5 6 0.000012212 -0.000009104 -0.000004951 6 1 -0.000000520 -0.000001796 0.000000402 7 6 0.000008638 0.000007295 -0.000003000 8 1 -0.000001055 0.000001317 -0.000001640 9 6 -0.000008122 -0.000013501 -0.000016170 10 1 0.000003399 0.000003072 -0.000000831 11 6 -0.000015325 0.000002642 0.000014203 12 1 0.000003523 0.000001119 -0.000000123 13 6 0.000000876 -0.000013230 0.000006540 14 6 0.000002179 -0.000012896 -0.000005035 15 8 -0.000000866 0.000023806 -0.000005249 16 8 -0.000001070 0.000019121 0.000004029 17 8 -0.000000278 -0.000011482 -0.000003812 18 6 0.000006150 -0.000007470 0.000007249 19 1 0.000000637 -0.000004294 0.000000683 20 1 -0.000007471 -0.000006168 0.000002040 21 6 -0.000002642 0.000019528 -0.000000708 22 1 -0.000000220 0.000001431 0.000001110 23 1 0.000003411 0.000000628 -0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023806 RMS 0.000007321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023369 RMS 0.000003130 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 Eigenvalues --- -0.07296 -0.00111 0.00044 0.00221 0.00349 Eigenvalues --- 0.00578 0.00811 0.00872 0.00970 0.01132 Eigenvalues --- 0.01213 0.01391 0.01465 0.01582 0.01826 Eigenvalues --- 0.01865 0.02007 0.02048 0.02163 0.02231 Eigenvalues --- 0.02682 0.02851 0.02938 0.03239 0.03578 Eigenvalues --- 0.04554 0.04780 0.04999 0.05045 0.05448 Eigenvalues --- 0.06037 0.06835 0.08178 0.09473 0.10820 Eigenvalues --- 0.11381 0.11461 0.11642 0.11946 0.15753 Eigenvalues --- 0.19325 0.20496 0.22807 0.24081 0.25630 Eigenvalues --- 0.28290 0.28645 0.29166 0.29832 0.31317 Eigenvalues --- 0.35067 0.35437 0.35822 0.36042 0.39862 Eigenvalues --- 0.41340 0.41566 0.49237 0.54749 0.55236 Eigenvalues --- 0.60963 0.95601 0.962261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44022 0.41606 0.29573 0.21731 0.15159 R22 R17 D24 D7 D35 1 0.14846 0.14017 0.13293 -0.12594 -0.12417 RFO step: Lambda0=2.080079435D-09 Lambda=-1.10915599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01203681 RMS(Int)= 0.00027270 Iteration 2 RMS(Cart)= 0.00015286 RMS(Int)= 0.00013919 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00025 0.00025 2.08014 R2 2.64042 0.00001 0.00000 0.00012 0.00013 2.64055 R3 2.63247 0.00000 0.00000 -0.00066 -0.00063 2.63184 R4 2.07989 0.00000 0.00000 0.00007 0.00007 2.07996 R5 2.63248 0.00000 0.00000 -0.00022 -0.00024 2.63223 R6 2.08317 0.00000 0.00000 0.00035 0.00042 2.08359 R7 4.08637 0.00000 0.00000 -0.01213 -0.01227 4.07410 R8 2.81667 0.00000 0.00000 0.00405 0.00416 2.82082 R9 4.83926 0.00000 0.00000 -0.00649 -0.00652 4.83274 R10 2.08317 0.00000 0.00000 0.00077 0.00070 2.08386 R11 4.08640 0.00000 0.00000 0.00634 0.00637 4.09277 R12 2.81669 0.00000 0.00000 0.00120 0.00124 2.81793 R13 4.83936 0.00000 0.00000 0.01933 0.01958 4.85894 R14 2.06534 0.00000 0.00000 0.00002 0.00003 2.06537 R15 2.66162 0.00001 0.00000 0.00186 0.00175 2.66337 R16 2.81427 0.00000 0.00000 -0.00268 -0.00267 2.81160 R17 5.15486 0.00000 0.00000 -0.00161 -0.00173 5.15313 R18 5.14278 0.00000 0.00000 0.00124 0.00117 5.14394 R19 4.25293 0.00000 0.00000 -0.00629 -0.00629 4.24664 R20 2.06534 0.00000 0.00000 -0.00068 -0.00068 2.06466 R21 2.81421 0.00001 0.00000 0.00394 0.00396 2.81817 R22 5.15491 0.00000 0.00000 0.03367 0.03358 5.18850 R23 5.14227 0.00000 0.00000 0.08296 0.08297 5.22523 R24 2.30656 -0.00002 0.00000 -0.00318 -0.00318 2.30337 R25 2.66253 0.00000 0.00000 0.00412 0.00407 2.66661 R26 2.30652 0.00002 0.00000 0.00367 0.00367 2.31019 R27 2.66256 0.00001 0.00000 -0.00146 -0.00149 2.66107 R28 2.12806 0.00000 0.00000 0.00047 0.00047 2.12853 R29 2.12106 0.00001 0.00000 -0.00142 -0.00135 2.11970 R30 2.87794 0.00002 0.00000 0.00501 0.00515 2.88309 R31 2.12805 0.00000 0.00000 0.00066 0.00066 2.12871 R32 2.12110 0.00000 0.00000 -0.00108 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0.00000 0.00009 0.00019 -2.35406 D77 -0.44397 0.00000 0.00000 -0.00845 -0.00845 -0.45242 D78 2.68748 0.00000 0.00000 -0.01043 -0.01040 2.67708 D79 -3.12574 0.00000 0.00000 -0.00191 -0.00196 -3.12770 D80 0.00571 0.00000 0.00000 -0.00389 -0.00392 0.00179 D81 1.26764 0.00000 0.00000 -0.01197 -0.01201 1.25564 D82 -1.88410 0.00000 0.00000 -0.01395 -0.01396 -1.89806 D83 0.72715 0.00000 0.00000 -0.02284 -0.02280 0.70435 D84 -2.42459 0.00000 0.00000 -0.02482 -0.02476 -2.44935 D85 0.10348 0.00000 0.00000 0.00037 0.00036 0.10384 D86 2.64308 0.00000 0.00000 -0.00593 -0.00592 2.63716 D87 1.52351 0.00000 0.00000 0.01561 0.01561 1.53912 D88 -2.22007 0.00000 0.00000 0.00931 0.00933 -2.21074 D89 -2.53929 0.00000 0.00000 0.01619 0.01618 -2.52310 D90 0.00031 0.00000 0.00000 0.00988 0.00990 0.01022 D91 -0.53682 0.00000 0.00000 0.02223 0.02228 -0.51454 D92 2.00278 0.00000 0.00000 0.01592 0.01600 2.01878 D93 -1.20253 0.00000 0.00000 0.03680 0.03682 -1.16571 D94 1.94924 0.00000 0.00000 0.02514 0.02520 1.97443 D95 -0.79735 0.00000 0.00000 0.03680 0.03679 -0.76056 D96 2.35441 0.00000 0.00000 0.02514 0.02516 2.37958 D97 3.12579 0.00000 0.00000 0.02391 0.02385 -3.13354 D98 -0.00563 0.00000 0.00000 0.01226 0.01222 0.00659 D99 0.44410 0.00000 0.00000 0.02995 0.02993 0.47403 D100 -2.68732 0.00000 0.00000 0.01829 0.01830 -2.66902 D101 -1.26791 0.00000 0.00000 0.02721 0.02724 -1.24066 D102 1.88386 0.00000 0.00000 0.01555 0.01561 1.89947 D103 -0.72739 0.00000 0.00000 0.02734 0.02733 -0.70006 D104 2.42437 0.00000 0.00000 0.01569 0.01570 2.44008 D105 -2.64286 0.00000 0.00000 -0.01132 -0.01133 -2.65419 D106 -0.10251 0.00000 0.00000 -0.11795 -0.11779 -0.22030 D107 0.00031 0.00000 0.00000 0.00988 0.00984 0.01015 D108 2.54067 0.00000 0.00000 -0.09675 -0.09663 2.44404 D109 2.22072 0.00000 0.00000 0.00845 0.00840 2.22912 D110 -1.52211 0.00000 0.00000 -0.09818 -0.09806 -1.62017 D111 -2.00196 0.00000 0.00000 0.00627 0.00621 -1.99575 D112 0.53840 0.00000 0.00000 -0.10036 -0.10026 0.43814 D113 -0.00923 0.00000 0.00000 0.01157 0.01159 0.00236 D114 3.12433 0.00000 0.00000 0.01007 0.01013 3.13446 D115 0.00921 0.00000 0.00000 -0.01469 -0.01465 -0.00545 D116 -3.12433 0.00000 0.00000 -0.02383 -0.02387 3.13498 D117 -0.00031 0.00000 0.00000 0.00973 0.00979 0.00947 D118 0.82511 0.00000 0.00000 -0.00467 -0.00468 0.82043 D119 -2.09134 0.00000 0.00000 0.03217 0.03204 -2.05930 D120 2.16093 0.00000 0.00000 0.01834 0.01837 2.17931 D121 -0.82558 0.00000 0.00000 0.00930 0.00939 -0.81619 D122 -0.00016 0.00000 0.00000 -0.00510 -0.00508 -0.00524 D123 -2.91661 0.00000 0.00000 0.03174 0.03164 -2.88497 D124 1.33566 0.00000 0.00000 0.01791 0.01797 1.35364 D125 2.09070 0.00000 0.00000 0.00323 0.00331 2.09400 D126 2.91612 0.00000 0.00000 -0.01117 -0.01116 2.90495 D127 -0.00033 0.00000 0.00000 0.02567 0.02556 0.02522 D128 -2.03124 0.00000 0.00000 0.01184 0.01189 -2.01935 D129 -2.16160 0.00000 0.00000 0.00515 0.00518 -2.15642 D130 -1.33618 0.00000 0.00000 -0.00925 -0.00929 -1.34547 D131 2.03055 0.00000 0.00000 0.02758 0.02743 2.05798 D132 -0.00036 0.00000 0.00000 0.01375 0.01377 0.01341 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.053145 0.001800 NO RMS Displacement 0.012066 0.001200 NO Predicted change in Energy=-5.009675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027421 0.757585 -0.357162 2 1 0 1.459449 1.315828 -1.201792 3 6 0 1.088348 -0.638173 -0.331832 4 1 0 1.575380 -1.186871 -1.152317 5 6 0 0.345077 -1.314421 0.632771 6 1 0 0.232333 -2.409523 0.571661 7 6 0 0.233968 1.401896 0.588845 8 1 0 0.024613 2.480499 0.495016 9 6 0 -1.601783 -0.763577 -0.111747 10 1 0 -2.050608 -1.401881 0.653534 11 6 0 -1.652966 0.644167 -0.156829 12 1 0 -2.151575 1.291900 0.568116 13 6 0 -1.495375 -1.238128 -1.517852 14 6 0 -1.571023 1.039945 -1.592327 15 8 0 -1.564951 2.108603 -2.185988 16 8 0 -1.431632 -2.328965 -2.057953 17 8 0 -1.481582 -0.122593 -2.381924 18 6 0 0.147075 -0.702040 1.979614 19 1 0 1.012567 -1.025115 2.624016 20 1 0 -0.778695 -1.116199 2.458814 21 6 0 0.091985 0.822440 1.955485 22 1 0 0.950140 1.217878 2.568773 23 1 0 -0.855410 1.184661 2.434968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100765 0.000000 3 C 1.397316 2.170867 0.000000 4 H 2.171046 2.505871 1.100666 0.000000 5 C 2.395572 3.394945 1.392919 2.171740 0.000000 6 H 3.394915 4.304554 2.164889 2.504147 1.102586 7 C 1.392707 2.171542 2.395725 3.395990 2.718943 8 H 2.168010 2.508859 3.397253 4.309083 3.810917 9 C 3.047437 3.857883 2.702031 3.369915 2.155922 10 H 3.893463 4.811306 3.377461 4.056490 2.397370 11 C 2.690254 3.351149 3.031473 3.842644 2.907182 12 H 3.353751 4.021522 3.877137 4.795246 3.609758 13 C 3.419732 3.918362 2.905549 3.092859 2.831654 14 C 2.890895 3.067962 3.387799 3.879713 3.763713 15 O 3.448223 3.277823 4.245311 4.668008 4.828115 16 O 4.297257 4.730314 3.491214 3.341658 3.380235 17 O 3.342076 3.480148 3.327648 3.462606 3.720957 18 C 2.892409 3.989418 2.496569 3.476220 1.492716 19 H 3.473566 4.507386 2.982030 3.821468 2.119976 20 H 3.834428 4.931944 3.391469 4.311256 2.153274 21 C 2.495512 3.475886 2.891012 3.987007 2.525827 22 H 2.962927 3.806068 3.446380 4.474400 3.244494 23 H 3.394618 4.312980 3.841367 4.939789 3.306735 6 7 8 9 10 6 H 0.000000 7 C 3.811459 0.000000 8 H 4.895033 1.102732 0.000000 9 C 2.557375 2.924054 3.679315 0.000000 10 H 2.496771 3.617269 4.405059 1.092946 0.000000 11 C 3.661977 2.165803 2.571242 1.409396 2.236318 12 H 4.402677 2.388168 2.480707 2.233712 2.697025 13 C 2.953507 3.794540 4.493350 1.487835 2.247225 14 C 4.453512 2.854211 2.996374 2.333614 3.352075 15 O 5.590020 3.381604 3.138917 3.543057 4.541172 16 O 3.112899 4.868172 5.636422 2.503419 2.931686 17 O 4.109893 3.754018 4.161911 2.361994 3.342810 18 C 2.214746 2.523556 3.513913 2.726918 2.660465 19 H 2.595672 3.261675 4.218771 3.793102 3.661664 20 H 2.501242 3.295918 4.175888 2.722058 2.226749 21 C 3.518558 1.491185 2.210581 3.107692 3.351623 22 H 4.202588 2.113500 2.598323 4.198055 4.419928 23 H 4.192047 2.154554 2.493401 3.292182 3.360387 11 12 13 14 15 11 C 0.000000 12 H 1.092572 0.000000 13 C 2.328145 3.344085 0.000000 14 C 1.491312 2.251230 2.280545 0.000000 15 O 2.503958 2.931931 3.413481 1.222498 0.000000 16 O 3.535927 4.530476 1.218892 3.403790 4.441416 17 O 2.359734 3.339524 1.411109 1.408175 2.241334 18 C 3.101097 3.354387 3.900936 4.329565 5.308764 19 H 4.198174 4.427988 4.846671 5.358821 6.292847 20 H 3.271823 3.355366 4.042570 4.657090 5.708917 21 C 2.745633 2.679318 4.339323 3.924268 4.642354 22 H 3.812376 3.691713 5.358453 4.868540 5.452232 23 H 2.765075 2.275232 4.680198 4.092939 4.765538 16 17 18 19 20 16 O 0.000000 17 O 2.230589 0.000000 18 C 4.630459 4.691620 0.000000 19 H 5.440126 5.665224 1.126370 0.000000 20 H 4.722109 4.991398 1.121700 1.801167 0.000000 21 C 5.325453 4.709811 1.525665 2.169761 2.183974 22 H 6.297581 5.676226 2.162893 2.244542 2.906695 23 H 5.732708 5.030254 2.184483 2.899688 2.302262 21 22 23 21 C 0.000000 22 H 1.126465 0.000000 23 H 1.121903 1.810806 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 -0.860868 0.724874 1.416525 2 1 0 -0.363466 1.302095 2.210938 3 6 0 -0.839964 -0.672019 1.443808 4 1 0 -0.332774 -1.203032 2.263715 5 6 0 -1.284440 -1.361428 0.318029 6 1 0 -1.119306 -2.448692 0.238758 7 6 0 -1.333435 1.356628 0.268831 8 1 0 -1.205885 2.444624 0.142283 9 6 0 0.283344 -0.715159 -1.013281 10 1 0 -0.132517 -1.368529 -1.784448 11 6 0 0.274302 0.694179 -1.022310 12 1 0 -0.149086 1.328368 -1.804780 13 6 0 1.482586 -1.135408 -0.239418 14 6 0 1.465789 1.145063 -0.247020 15 8 0 1.924973 2.236183 0.058113 16 8 0 1.979383 -2.204886 0.068972 17 8 0 2.171410 0.013270 0.204756 18 6 0 -2.394610 -0.798030 -0.505565 19 1 0 -3.360856 -1.176177 -0.067295 20 1 0 -2.340605 -1.199783 -1.551456 21 6 0 -2.426100 0.727158 -0.527087 22 1 0 -3.399033 1.068032 -0.073072 23 1 0 -2.402223 1.101418 -1.584454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597488 0.8540448 0.6474056 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.2860415507 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=895364. SCF Done: E(RAM1) = -0.513260450705E-01 A.U. after 18 cycles Convg = 0.7634D-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 0.000260662 -0.000325247 -0.000610506 2 1 0.000269908 0.000076442 0.000154183 3 6 0.000277570 0.000463053 -0.000659394 4 1 0.000095089 -0.000011830 0.000028779 5 6 -0.000333607 0.000882177 0.001485836 6 1 -0.000195282 0.000223411 0.000237993 7 6 -0.000910759 -0.000790445 0.000136035 8 1 -0.000108171 -0.000436893 -0.000406626 9 6 0.000360294 0.001133731 -0.000134958 10 1 -0.000074513 0.000137774 0.000199434 11 6 -0.000588936 0.000552561 0.000389039 12 1 -0.000225846 0.000201663 0.000208665 13 6 -0.000230495 0.003198948 -0.000628249 14 6 0.000955622 0.002205872 0.000450967 15 8 -0.000538908 -0.004445183 0.001276045 16 8 0.000184212 -0.003483169 -0.000942137 17 8 0.000297285 0.001364962 0.000688283 18 6 0.000233951 0.000434714 -0.001410274 19 1 -0.000271370 -0.000041766 0.000110745 20 1 -0.000259984 0.000351952 0.000024222 21 6 0.001368525 -0.002327552 -0.001468928 22 1 -0.001088357 0.000911796 0.000957561 23 1 0.000523114 -0.000276971 -0.000086714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445183 RMS 0.001063059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004508141 RMS 0.000466218 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 39 40 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Eigenvalues --- -0.07303 0.00039 0.00172 0.00256 0.00388 Eigenvalues --- 0.00579 0.00808 0.00903 0.01000 0.01142 Eigenvalues --- 0.01217 0.01399 0.01466 0.01580 0.01829 Eigenvalues --- 0.01868 0.02008 0.02049 0.02165 0.02237 Eigenvalues --- 0.02684 0.02858 0.02933 0.03241 0.03577 Eigenvalues --- 0.04503 0.04764 0.04973 0.05040 0.05447 Eigenvalues --- 0.06033 0.06846 0.08207 0.09475 0.10879 Eigenvalues --- 0.11393 0.11462 0.11646 0.11966 0.15765 Eigenvalues --- 0.19340 0.20499 0.22837 0.24116 0.25638 Eigenvalues --- 0.28281 0.28651 0.29171 0.29858 0.31324 Eigenvalues --- 0.35078 0.35442 0.35822 0.36059 0.39866 Eigenvalues --- 0.41340 0.41568 0.49259 0.54763 0.55307 Eigenvalues --- 0.60983 0.95727 0.965831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.44169 0.41838 0.29552 0.21955 0.15048 R22 R17 D24 D7 D16 1 0.14513 0.13978 0.13248 -0.12668 0.12221 RFO step: Lambda0=5.595695703D-06 Lambda=-3.38151889D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01048239 RMS(Int)= 0.00017336 Iteration 2 RMS(Cart)= 0.00012805 RMS(Int)= 0.00010291 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08014 0.00003 0.00000 -0.00027 -0.00027 2.07988 R2 2.64055 -0.00073 0.00000 -0.00013 -0.00012 2.64043 R3 2.63184 0.00034 0.00000 0.00071 0.00074 2.63257 R4 2.07996 0.00003 0.00000 -0.00007 -0.00007 2.07989 R5 2.63223 0.00055 0.00000 0.00029 0.00027 2.63251 R6 2.08359 -0.00007 0.00000 -0.00050 -0.00044 2.08315 R7 4.07410 0.00006 0.00000 0.01270 0.01256 4.08666 R8 2.82082 -0.00073 0.00000 -0.00437 -0.00429 2.81654 R9 4.83274 -0.00016 0.00000 0.00650 0.00648 4.83921 R10 2.08386 -0.00011 0.00000 -0.00059 -0.00064 2.08322 R11 4.09277 -0.00024 0.00000 -0.00650 -0.00650 4.08627 R12 2.81793 -0.00008 0.00000 -0.00134 -0.00131 2.81662 R13 4.85894 -0.00040 0.00000 -0.02084 -0.02065 4.83830 R14 2.06537 -0.00019 0.00000 -0.00008 -0.00007 2.06529 R15 2.66337 -0.00131 0.00000 -0.00167 -0.00176 2.66162 R16 2.81160 0.00053 0.00000 0.00262 0.00263 2.81423 R17 5.15313 -0.00030 0.00000 0.00081 0.00071 5.15384 R18 5.14394 -0.00024 0.00000 -0.00564 -0.00567 5.13827 R19 4.24664 0.00034 0.00000 0.00642 0.00642 4.25306 R20 2.06466 0.00036 0.00000 0.00077 0.00077 2.06543 R21 2.81817 -0.00178 0.00000 -0.00417 -0.00415 2.81402 R22 5.18850 -0.00028 0.00000 -0.02806 -0.02813 5.16037 R23 5.22523 -0.00023 0.00000 -0.06659 -0.06655 5.15868 R24 2.30337 0.00354 0.00000 0.00333 0.00333 2.30671 R25 2.66661 -0.00045 0.00000 -0.00418 -0.00422 2.66239 R26 2.31019 -0.00451 0.00000 -0.00385 -0.00385 2.30634 R27 2.66107 -0.00104 0.00000 0.00172 0.00170 2.66276 R28 2.12853 -0.00013 0.00000 -0.00043 -0.00043 2.12810 R29 2.11970 0.00008 0.00000 0.00133 0.00141 2.12111 R30 2.88309 -0.00130 0.00000 -0.00475 -0.00464 2.87845 R31 2.12871 0.00001 0.00000 -0.00049 -0.00049 2.12822 R32 2.12009 -0.00027 0.00000 0.00058 0.00060 2.12069 A1 2.09829 0.00018 0.00000 0.00193 0.00191 2.10020 A2 2.10620 0.00014 0.00000 0.00107 0.00106 2.10725 A3 2.06536 -0.00031 0.00000 -0.00232 -0.00228 2.06307 A4 2.09872 0.00010 0.00000 0.00134 0.00134 2.10006 A5 2.06489 -0.00023 0.00000 -0.00155 -0.00156 2.06333 A6 2.10635 0.00014 0.00000 0.00077 0.00076 2.10711 A7 2.09252 -0.00015 0.00000 0.00129 0.00127 2.09379 A8 1.68975 0.00009 0.00000 -0.00084 -0.00090 1.68885 A9 2.09029 0.00025 0.00000 0.00319 0.00319 2.09348 A10 2.03075 -0.00011 0.00000 -0.00184 -0.00182 2.02893 A11 2.09772 -0.00020 0.00000 -0.00339 -0.00340 2.09432 A12 1.67161 0.00023 0.00000 0.01591 0.01579 1.68740 A13 2.09093 0.00013 0.00000 0.00146 0.00149 2.09242 A14 2.02638 0.00001 0.00000 0.00263 0.00261 2.02899 A15 1.55061 0.00002 0.00000 -0.00390 -0.00389 1.54672 A16 1.87449 -0.00008 0.00000 0.00245 0.00240 1.87688 A17 1.75208 0.00004 0.00000 -0.00569 -0.00567 1.74641 A18 0.88632 0.00000 0.00000 -0.00030 -0.00027 0.88605 A19 1.29898 0.00002 0.00000 -0.00861 -0.00857 1.29041 A20 2.31508 -0.00007 0.00000 0.00220 0.00208 2.31716 A21 1.56677 0.00003 0.00000 0.00155 0.00159 1.56837 A22 0.86271 -0.00015 0.00000 -0.00206 -0.00201 0.86070 A23 0.98532 -0.00001 0.00000 -0.00178 -0.00175 0.98357 A24 2.20287 -0.00013 0.00000 -0.00142 -0.00143 2.20145 A25 2.09998 0.00001 0.00000 0.00349 0.00347 2.10346 A26 1.30730 0.00001 0.00000 0.00289 0.00290 1.31020 A27 0.91131 0.00000 0.00000 0.00417 0.00420 0.91550 A28 1.86601 0.00013 0.00000 0.00158 0.00158 1.86760 A29 1.59608 -0.00001 0.00000 -0.00404 -0.00408 1.59201 A30 1.74221 -0.00014 0.00000 -0.00880 -0.00882 1.73339 A31 2.32696 -0.00009 0.00000 -0.00734 -0.00736 2.31960 A32 2.54906 0.00002 0.00000 0.00118 0.00108 2.55014 A33 1.88262 0.00003 0.00000 -0.00437 -0.00443 1.87820 A34 1.53253 0.00008 0.00000 0.01291 0.01289 1.54542 A35 1.76266 -0.00008 0.00000 -0.01573 -0.01570 1.74696 A36 0.87316 0.00003 0.00000 0.00982 0.00980 0.88297 A37 2.32066 0.00005 0.00000 -0.00182 -0.00203 2.31863 A38 1.27253 0.00009 0.00000 0.01535 0.01541 1.28794 A39 1.58944 -0.00006 0.00000 -0.01932 -0.01935 1.57008 A40 0.85521 0.00003 0.00000 0.00491 0.00491 0.86013 A41 0.96986 0.00007 0.00000 0.01061 0.01063 0.98049 A42 2.19877 -0.00010 0.00000 0.00252 0.00251 2.20128 A43 1.86907 -0.00002 0.00000 -0.00160 -0.00163 1.86744 A44 1.58796 0.00002 0.00000 0.00364 0.00367 1.59163 A45 1.72621 -0.00007 0.00000 0.00688 0.00693 1.73313 A46 2.10183 0.00010 0.00000 0.00174 0.00176 2.10359 A47 1.30888 0.00003 0.00000 0.00258 0.00256 1.31144 A48 0.91953 0.00007 0.00000 -0.00190 -0.00190 0.91763 A49 2.33006 -0.00006 0.00000 -0.01113 -0.01114 2.31893 A50 2.55807 0.00002 0.00000 -0.00900 -0.00903 2.54905 A51 2.35739 -0.00048 0.00000 -0.00556 -0.00556 2.35183 A52 1.90419 -0.00064 0.00000 -0.00157 -0.00157 1.90262 A53 2.02155 0.00113 0.00000 0.00716 0.00716 2.02871 A54 2.34578 0.00084 0.00000 0.00669 0.00667 2.35244 A55 1.90089 0.00063 0.00000 0.00182 0.00182 1.90271 A56 2.03651 -0.00148 0.00000 -0.00849 -0.00851 2.02800 A57 1.88459 -0.00011 0.00000 -0.00015 -0.00021 1.88438 A58 1.87193 -0.00004 0.00000 0.00308 0.00308 1.87501 A59 1.92140 0.00031 0.00000 0.00045 0.00042 1.92182 A60 1.98280 0.00004 0.00000 -0.00093 -0.00089 1.98191 A61 2.75206 0.00003 0.00000 0.00655 0.00654 2.75860 A62 1.55806 0.00002 0.00000 -0.00619 -0.00619 1.55187 A63 1.85861 0.00007 0.00000 -0.00066 -0.00066 1.85795 A64 1.90012 -0.00001 0.00000 0.00317 0.00313 1.90325 A65 1.92399 -0.00037 0.00000 -0.00481 -0.00480 1.91919 A66 1.98160 -0.00002 0.00000 0.00032 0.00025 1.98184 A67 1.86504 0.00010 0.00000 0.00901 0.00928 1.87432 A68 1.92477 0.00014 0.00000 -0.00244 -0.00246 1.92231 A69 1.54103 -0.00003 0.00000 0.00671 0.00665 1.54767 A70 2.75396 0.00007 0.00000 0.00620 0.00512 2.75908 A71 1.89089 0.00006 0.00000 0.01192 0.01132 1.90220 A72 1.92447 -0.00017 0.00000 -0.00500 -0.00495 1.91952 A73 1.87265 -0.00011 0.00000 -0.01396 -0.01371 1.85894 D1 0.00820 -0.00008 0.00000 -0.00734 -0.00734 0.00087 D2 -2.96055 -0.00011 0.00000 -0.01103 -0.01101 -2.97156 D3 2.97623 0.00000 0.00000 -0.00284 -0.00281 2.97343 D4 0.00748 -0.00002 0.00000 -0.00654 -0.00648 0.00100 D5 0.00807 0.00006 0.00000 0.01045 0.01044 0.01851 D6 1.81133 0.00007 0.00000 0.00956 0.00961 1.82094 D7 -2.73037 0.00022 0.00000 0.00787 0.00786 -2.72251 D8 -2.95914 -0.00003 0.00000 0.00584 0.00580 -2.95334 D9 -1.15588 -0.00002 0.00000 0.00496 0.00497 -1.15091 D10 0.58561 0.00013 0.00000 0.00327 0.00322 0.58883 D11 2.95693 -0.00007 0.00000 -0.00375 -0.00378 2.95316 D12 1.14995 0.00003 0.00000 -0.00036 -0.00039 1.14956 D13 -0.59094 -0.00013 0.00000 0.00321 0.00325 -0.58769 D14 -0.01103 -0.00009 0.00000 -0.00751 -0.00752 -0.01856 D15 -1.81802 0.00001 0.00000 -0.00413 -0.00414 -1.82216 D16 2.72428 -0.00015 0.00000 -0.00056 -0.00050 2.72378 D17 3.06677 -0.00015 0.00000 -0.01419 -0.01419 3.05258 D18 -0.98583 -0.00029 0.00000 -0.01666 -0.01668 -1.00251 D19 0.96120 -0.00016 0.00000 -0.01648 -0.01651 0.94470 D20 -2.53160 -0.00018 0.00000 -0.00282 -0.00283 -2.53444 D21 -1.54446 0.00013 0.00000 -0.00272 -0.00277 -1.54723 D22 2.72335 -0.00009 0.00000 -0.00387 -0.00390 2.71945 D23 0.55605 0.00012 0.00000 0.00280 0.00274 0.55879 D24 1.20479 0.00006 0.00000 0.00466 0.00465 1.20944 D25 -0.81058 -0.00017 0.00000 0.00350 0.00351 -0.80707 D26 -2.97788 0.00005 0.00000 0.01018 0.01015 -2.96773 D27 1.02454 0.00018 0.00000 -0.01844 -0.01841 1.00613 D28 -3.03760 0.00011 0.00000 -0.01175 -0.01176 -3.04936 D29 -0.93297 0.00022 0.00000 -0.00846 -0.00858 -0.94155 D30 2.53731 0.00007 0.00000 -0.00170 -0.00178 2.53553 D31 -0.56815 -0.00031 0.00000 0.00161 0.00163 -0.56652 D32 1.51545 -0.00018 0.00000 0.02264 0.02223 1.53768 D33 -2.73782 -0.00018 0.00000 0.00987 0.00987 -2.72794 D34 2.96067 -0.00011 0.00000 0.00048 0.00049 2.96116 D35 -1.23892 0.00002 0.00000 0.02151 0.02108 -1.21784 D36 0.79100 0.00002 0.00000 0.00874 0.00873 0.79973 D37 -0.02166 0.00013 0.00000 0.01981 0.01976 -0.00190 D38 -0.02616 0.00012 0.00000 0.03135 0.03136 0.00520 D39 -1.77787 0.00004 0.00000 0.00509 0.00510 -1.77276 D40 1.86297 0.00005 0.00000 -0.00061 -0.00057 1.86240 D41 -0.51969 0.00011 0.00000 0.01053 0.01057 -0.50913 D42 -0.90744 0.00012 0.00000 0.00722 0.00727 -0.90016 D43 -0.04087 0.00021 0.00000 0.02975 0.02972 -0.01115 D44 -0.04537 0.00020 0.00000 0.04129 0.04132 -0.00406 D45 -1.79708 0.00013 0.00000 0.01504 0.01506 -1.78202 D46 1.84376 0.00013 0.00000 0.00933 0.00938 1.85314 D47 -0.53890 0.00020 0.00000 0.02048 0.02052 -0.51838 D48 -0.92665 0.00020 0.00000 0.01716 0.01723 -0.90942 D49 1.75383 0.00003 0.00000 0.01595 0.01588 1.76971 D50 1.74933 0.00002 0.00000 0.02749 0.02748 1.77681 D51 -0.00238 -0.00005 0.00000 0.00124 0.00122 -0.00116 D52 -2.64472 -0.00005 0.00000 -0.00447 -0.00446 -2.64918 D53 1.25580 0.00002 0.00000 0.00668 0.00668 1.26248 D54 0.86805 0.00002 0.00000 0.00336 0.00339 0.87144 D55 -1.88959 0.00007 0.00000 0.02454 0.02449 -1.86510 D56 -1.89409 0.00006 0.00000 0.03608 0.03609 -1.85800 D57 2.63739 -0.00002 0.00000 0.00983 0.00983 2.64722 D58 -0.00495 -0.00002 0.00000 0.00412 0.00415 -0.00080 D59 -2.38762 0.00005 0.00000 0.01527 0.01529 -2.37233 D60 -2.77536 0.00006 0.00000 0.01195 0.01200 -2.76336 D61 0.49236 0.00001 0.00000 0.01510 0.01503 0.50739 D62 0.48785 0.00000 0.00000 0.02664 0.02664 0.51449 D63 -1.26385 -0.00008 0.00000 0.00039 0.00037 -1.26348 D64 2.37699 -0.00007 0.00000 -0.00532 -0.00530 2.37169 D65 -0.00568 -0.00001 0.00000 0.00583 0.00584 0.00016 D66 -0.39342 0.00000 0.00000 0.00251 0.00255 -0.39088 D67 0.88269 0.00009 0.00000 0.01712 0.01704 0.89973 D68 0.87819 0.00008 0.00000 0.02866 0.02864 0.90683 D69 -0.87351 0.00001 0.00000 0.00241 0.00238 -0.87114 D70 2.76733 0.00001 0.00000 -0.00330 -0.00330 2.76403 D71 0.38466 0.00008 0.00000 0.00785 0.00784 0.39250 D72 -0.00308 0.00008 0.00000 0.00453 0.00455 0.00147 D73 1.20189 0.00003 0.00000 0.00054 0.00054 1.20244 D74 -1.95180 0.00009 0.00000 0.00280 0.00284 -1.94896 D75 0.79964 0.00002 0.00000 -0.00209 -0.00203 0.79760 D76 -2.35406 0.00008 0.00000 0.00018 0.00026 -2.35380 D77 -0.45242 -0.00002 0.00000 0.00776 0.00777 -0.44465 D78 2.67708 0.00004 0.00000 0.01003 0.01006 2.68714 D79 -3.12770 -0.00001 0.00000 0.00143 0.00139 -3.12631 D80 0.00179 0.00005 0.00000 0.00370 0.00368 0.00547 D81 1.25564 -0.00007 0.00000 0.01055 0.01050 1.26614 D82 -1.89806 -0.00001 0.00000 0.01282 0.01280 -1.88526 D83 0.70435 -0.00001 0.00000 0.01997 0.02003 0.72438 D84 -2.44935 0.00005 0.00000 0.02224 0.02232 -2.42702 D85 0.10384 -0.00006 0.00000 -0.00664 -0.00665 0.09719 D86 2.63716 0.00011 0.00000 0.00366 0.00367 2.64083 D87 1.53912 -0.00002 0.00000 -0.02012 -0.02013 1.51900 D88 -2.21074 0.00015 0.00000 -0.00983 -0.00980 -2.22054 D89 -2.52310 -0.00015 0.00000 -0.02082 -0.02083 -2.54393 D90 0.01022 0.00002 0.00000 -0.01053 -0.01050 -0.00029 D91 -0.51454 -0.00001 0.00000 -0.02623 -0.02619 -0.54072 D92 2.01878 0.00015 0.00000 -0.01593 -0.01586 2.00292 D93 -1.16571 -0.00012 0.00000 -0.03338 -0.03336 -1.19907 D94 1.97443 -0.00003 0.00000 -0.02256 -0.02251 1.95192 D95 -0.76056 -0.00010 0.00000 -0.03298 -0.03298 -0.79354 D96 2.37958 0.00000 0.00000 -0.02216 -0.02213 2.35745 D97 -3.13354 -0.00012 0.00000 -0.02150 -0.02156 3.12808 D98 0.00659 -0.00003 0.00000 -0.01068 -0.01071 -0.00412 D99 0.47403 -0.00005 0.00000 -0.02717 -0.02719 0.44684 D100 -2.66902 0.00004 0.00000 -0.01634 -0.01633 -2.68535 D101 -1.24066 -0.00016 0.00000 -0.02487 -0.02486 -1.26552 D102 1.89947 -0.00006 0.00000 -0.01404 -0.01400 1.88547 D103 -0.70006 -0.00032 0.00000 -0.02612 -0.02611 -0.72617 D104 2.44008 -0.00022 0.00000 -0.01530 -0.01525 2.42482 D105 -2.65419 -0.00001 0.00000 0.00828 0.00827 -2.64592 D106 -0.22030 0.00030 0.00000 0.09686 0.09700 -0.12330 D107 0.01015 0.00002 0.00000 -0.01040 -0.01044 -0.00029 D108 2.44404 0.00034 0.00000 0.07818 0.07829 2.52233 D109 2.22912 -0.00010 0.00000 -0.00940 -0.00944 2.21969 D110 -1.62017 0.00022 0.00000 0.07919 0.07929 -1.54088 D111 -1.99575 0.00005 0.00000 -0.00680 -0.00684 -2.00259 D112 0.43814 0.00037 0.00000 0.08179 0.08189 0.52003 D113 0.00236 -0.00007 0.00000 -0.01042 -0.01040 -0.00805 D114 3.13446 -0.00004 0.00000 -0.00873 -0.00867 3.12578 D115 -0.00545 0.00006 0.00000 0.01296 0.01299 0.00754 D116 3.13498 0.00014 0.00000 0.02162 0.02159 -3.12661 D117 0.00947 0.00010 0.00000 -0.00437 -0.00433 0.00514 D118 0.82043 0.00009 0.00000 0.00686 0.00684 0.82727 D119 -2.05930 -0.00005 0.00000 -0.02390 -0.02395 -2.08325 D120 2.17931 0.00015 0.00000 -0.01125 -0.01122 2.16809 D121 -0.81619 0.00000 0.00000 -0.00585 -0.00578 -0.82198 D122 -0.00524 -0.00001 0.00000 0.00538 0.00539 0.00015 D123 -2.88497 -0.00015 0.00000 -0.02538 -0.02540 -2.91037 D124 1.35364 0.00005 0.00000 -0.01273 -0.01267 1.34097 D125 2.09400 0.00008 0.00000 0.00114 0.00118 2.09518 D126 2.90495 0.00007 0.00000 0.01237 0.01235 2.91730 D127 0.02522 -0.00007 0.00000 -0.01839 -0.01844 0.00678 D128 -2.01935 0.00012 0.00000 -0.00574 -0.00571 -2.02506 D129 -2.15642 -0.00005 0.00000 -0.00054 -0.00052 -2.15695 D130 -1.34547 -0.00006 0.00000 0.01069 0.01065 -1.33482 D131 2.05798 -0.00020 0.00000 -0.02007 -0.02014 2.03784 D132 0.01341 0.00000 0.00000 -0.00742 -0.00741 0.00600 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.047824 0.001800 NO RMS Displacement 0.010531 0.001200 NO Predicted change in Energy=-1.773530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033629 0.746148 -0.366067 2 1 0 1.473252 1.301845 -1.208271 3 6 0 1.091513 -0.649552 -0.334599 4 1 0 1.577940 -1.204123 -1.151438 5 6 0 0.348412 -1.317953 0.635796 6 1 0 0.228279 -2.412340 0.580420 7 6 0 0.236790 1.393491 0.575589 8 1 0 0.026157 2.470624 0.472212 9 6 0 -1.603682 -0.761718 -0.110284 10 1 0 -2.049332 -1.407003 0.650931 11 6 0 -1.660368 0.645222 -0.143227 12 1 0 -2.158840 1.287292 0.587440 13 6 0 -1.485295 -1.225978 -1.520333 14 6 0 -1.575895 1.050893 -1.573526 15 8 0 -1.590258 2.117222 -2.167042 16 8 0 -1.414774 -2.317233 -2.062726 17 8 0 -1.465222 -0.104354 -2.372676 18 6 0 0.149972 -0.700078 1.977544 19 1 0 1.012136 -1.020492 2.627317 20 1 0 -0.778766 -1.109009 2.457237 21 6 0 0.091237 0.821636 1.944296 22 1 0 0.929792 1.234527 2.572539 23 1 0 -0.863923 1.178847 2.412755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100624 0.000000 3 C 1.397254 2.171860 0.000000 4 H 2.171781 2.508797 1.100630 0.000000 5 C 2.394528 3.395466 1.393063 2.172304 0.000000 6 H 3.394182 4.306337 2.165607 2.506133 1.102353 7 C 1.393098 2.172416 2.394372 3.395423 2.714408 8 H 2.165995 2.506821 3.394323 4.306743 3.805775 9 C 3.048687 3.864116 2.706838 3.376750 2.162568 10 H 3.895509 4.816958 3.377855 4.055465 2.399444 11 C 2.705082 3.374174 3.047280 3.863057 2.914812 12 H 3.375481 4.051775 3.894395 4.816053 3.616068 13 C 3.400969 3.903879 2.894507 3.085445 2.831931 14 C 2.891443 3.081182 3.397281 3.899991 3.767690 15 O 3.465277 3.311975 4.266707 4.701092 4.838881 16 O 4.272894 4.708344 3.471175 3.320511 3.374819 17 O 3.315734 3.459460 3.314799 3.458576 3.716584 18 C 2.892219 3.988506 2.497009 3.476159 1.490448 19 H 3.475893 4.507506 2.986108 3.825290 2.120181 20 H 3.833723 4.931506 3.391665 4.311107 2.152169 21 C 2.496314 3.475521 2.891074 3.987174 2.521141 22 H 2.980722 3.820262 3.468048 4.498345 3.256397 23 H 3.392608 4.311536 3.835978 4.934036 3.295656 6 7 8 9 10 6 H 0.000000 7 C 3.805843 0.000000 8 H 4.888343 1.102393 0.000000 9 C 2.560802 2.915936 3.666566 0.000000 10 H 2.490619 3.615908 4.401770 1.092906 0.000000 11 C 3.665971 2.162363 2.560317 1.408467 2.234638 12 H 4.402915 2.398012 2.487522 2.234605 2.697266 13 C 2.959215 3.770952 4.463137 1.489225 2.250621 14 C 4.459653 2.832295 2.960954 2.329680 3.348672 15 O 5.601121 3.374007 3.115021 3.538182 4.535624 16 O 3.113661 4.843329 5.605869 2.503466 2.931743 17 O 4.112848 3.719227 4.116808 2.360024 3.343692 18 C 2.211319 2.521119 3.512080 2.727292 2.663941 19 H 2.596432 3.261604 4.219541 3.795250 3.664434 20 H 2.497049 3.291574 4.171570 2.719055 2.228425 21 C 3.512484 1.490491 2.211431 3.098558 3.349875 22 H 4.214297 2.119748 2.599205 4.195357 4.421021 23 H 4.176959 2.152399 2.495323 3.267837 3.346018 11 12 13 14 15 11 C 0.000000 12 H 1.092978 0.000000 13 C 2.329906 3.348566 0.000000 14 C 1.489113 2.250662 2.279293 0.000000 15 O 2.503503 2.932446 3.406792 1.220462 0.000000 16 O 3.538493 4.535373 1.220656 3.407279 4.439152 17 O 2.360167 3.343661 1.408875 1.409072 2.234574 18 C 3.095938 3.348528 3.896898 4.319098 5.305014 19 H 4.194377 4.420639 4.845863 5.351226 6.293138 20 H 3.258368 3.338114 4.041526 4.641943 5.696582 21 C 2.730750 2.668472 4.322249 3.899610 4.626994 22 H 3.798894 3.671927 5.351479 4.847890 5.439985 23 H 2.729858 2.240612 4.651717 4.051383 4.731031 16 17 18 19 20 16 O 0.000000 17 O 2.235050 0.000000 18 C 4.624651 4.678477 0.000000 19 H 5.437640 5.654780 1.126143 0.000000 20 H 4.721692 4.980824 1.122445 1.801136 0.000000 21 C 5.308182 4.681482 1.523210 2.169794 2.178854 22 H 6.292667 5.655426 2.169063 2.257187 2.902520 23 H 5.705781 4.990843 2.178934 2.898746 2.289873 21 22 23 21 C 0.000000 22 H 1.126206 0.000000 23 H 1.122223 1.801678 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 -0.847573 0.701799 1.433902 2 1 0 -0.350738 1.260304 2.241739 3 6 0 -0.845656 -0.695449 1.437337 4 1 0 -0.347954 -1.248482 2.248407 5 6 0 -1.301514 -1.357603 0.299633 6 1 0 -1.149444 -2.444597 0.197157 7 6 0 -1.306452 1.356793 0.293228 8 1 0 -1.157988 2.443723 0.184551 9 6 0 0.278611 -0.705401 -1.024958 10 1 0 -0.140974 -1.351136 -1.800471 11 6 0 0.276931 0.703064 -1.026374 12 1 0 -0.143373 1.346127 -1.803816 13 6 0 1.469389 -1.138736 -0.242615 14 6 0 1.466010 1.140555 -0.243974 15 8 0 1.946485 2.221066 0.057962 16 8 0 1.952911 -2.218081 0.059413 17 8 0 2.156441 0.002083 0.217191 18 6 0 -2.400016 -0.765923 -0.515623 19 1 0 -3.374036 -1.136621 -0.088933 20 1 0 -2.348163 -1.149250 -1.569310 21 6 0 -2.405168 0.757278 -0.516074 22 1 0 -3.379159 1.120552 -0.082813 23 1 0 -2.362245 1.140580 -1.569934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580451 0.8576662 0.6506422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5925924062 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=895364. SCF Done: E(RAM1) = -0.515024570265E-01 A.U. after 15 cycles Convg = 0.2277D-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 -0.000025781 -0.000001515 0.000007072 2 1 0.000005079 0.000000597 0.000004167 3 6 -0.000016739 -0.000014638 0.000016775 4 1 0.000001458 -0.000003026 0.000003551 5 6 -0.000040667 -0.000035558 -0.000077391 6 1 -0.000001600 -0.000019237 -0.000002686 7 6 -0.000012470 0.000034396 -0.000071918 8 1 0.000032023 -0.000020768 -0.000022860 9 6 0.000012875 0.000000678 0.000012286 10 1 -0.000016502 -0.000033749 -0.000016026 11 6 -0.000065727 0.000021875 0.000214723 12 1 0.000016065 0.000000810 -0.000010276 13 6 0.000045427 -0.000150030 0.000001645 14 6 0.000045874 -0.000175273 -0.000027156 15 8 -0.000049969 0.000215874 -0.000074886 16 8 -0.000027499 0.000188245 0.000054188 17 8 0.000041610 -0.000014159 -0.000006271 18 6 0.000033738 0.000138968 0.000023047 19 1 -0.000037295 -0.000016431 0.000043466 20 1 0.000034953 0.000012392 -0.000027779 21 6 0.000186489 -0.000242199 -0.000076932 22 1 -0.000114858 0.000112146 0.000074385 23 1 -0.000046485 0.000000601 -0.000041125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242199 RMS 0.000074961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225616 RMS 0.000023900 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 Eigenvalues --- -0.07249 0.00036 0.00167 0.00277 0.00384 Eigenvalues --- 0.00573 0.00804 0.00910 0.01010 0.01145 Eigenvalues --- 0.01232 0.01404 0.01464 0.01583 0.01826 Eigenvalues --- 0.01867 0.02010 0.02047 0.02161 0.02236 Eigenvalues --- 0.02692 0.02860 0.02941 0.03242 0.03578 Eigenvalues --- 0.04553 0.04781 0.05001 0.05055 0.05449 Eigenvalues --- 0.06045 0.06833 0.08230 0.09477 0.10925 Eigenvalues --- 0.11408 0.11464 0.11656 0.11971 0.15781 Eigenvalues --- 0.19347 0.20512 0.22853 0.24150 0.25639 Eigenvalues --- 0.28281 0.28646 0.29182 0.29874 0.31340 Eigenvalues --- 0.35084 0.35457 0.35824 0.36095 0.39870 Eigenvalues --- 0.41341 0.41572 0.49293 0.54778 0.55359 Eigenvalues --- 0.60994 0.95774 0.967901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43871 0.41962 0.29328 0.22239 0.14900 R22 R17 D24 D7 D16 1 0.14506 0.14080 0.13146 -0.12624 0.12239 RFO step: Lambda0=2.625345758D-08 Lambda=-7.09876376D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287056 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R2 2.64043 0.00002 0.00000 0.00009 0.00009 2.64051 R3 2.63257 -0.00001 0.00000 -0.00028 -0.00028 2.63230 R4 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R5 2.63251 -0.00002 0.00000 -0.00014 -0.00015 2.63236 R6 2.08315 0.00001 0.00000 0.00006 0.00006 2.08320 R7 4.08666 -0.00003 0.00000 -0.00054 -0.00054 4.08612 R8 2.81654 0.00006 0.00000 0.00052 0.00052 2.81706 R9 4.83921 0.00000 0.00000 0.00014 0.00014 4.83935 R10 2.08322 -0.00001 0.00000 -0.00011 -0.00012 2.08310 R11 4.08627 -0.00002 0.00000 0.00048 0.00049 4.08676 R12 2.81662 0.00003 0.00000 0.00034 0.00034 2.81696 R13 4.83830 -0.00001 0.00000 0.00229 0.00230 4.84060 R14 2.06529 0.00002 0.00000 0.00015 0.00015 2.06544 R15 2.66162 -0.00002 0.00000 -0.00029 -0.00029 2.66132 R16 2.81423 -0.00002 0.00000 -0.00011 -0.00011 2.81412 R17 5.15384 0.00000 0.00000 0.00132 0.00131 5.15515 R18 5.13827 -0.00001 0.00000 0.00630 0.00630 5.14457 R19 4.25306 -0.00001 0.00000 -0.00035 -0.00035 4.25271 R20 2.06543 -0.00001 0.00000 -0.00017 -0.00017 2.06526 R21 2.81402 0.00008 0.00000 0.00064 0.00064 2.81466 R22 5.16037 -0.00001 0.00000 -0.00758 -0.00758 5.15279 R23 5.15868 -0.00003 0.00000 -0.02340 -0.02341 5.13527 R24 2.30671 -0.00019 0.00000 -0.00055 -0.00055 2.30616 R25 2.66239 0.00002 0.00000 0.00059 0.00059 2.66298 R26 2.30634 0.00023 0.00000 0.00062 0.00062 2.30696 R27 2.66276 0.00000 0.00000 -0.00069 -0.00069 2.66208 R28 2.12810 0.00000 0.00000 -0.00006 -0.00006 2.12804 R29 2.12111 -0.00003 0.00000 -0.00022 -0.00022 2.12089 R30 2.87845 -0.00006 0.00000 -0.00104 -0.00103 2.87742 R31 2.12822 0.00000 0.00000 -0.00022 -0.00022 2.12800 R32 2.12069 0.00002 0.00000 0.00055 0.00056 2.12126 A1 2.10020 0.00000 0.00000 -0.00021 -0.00021 2.09999 A2 2.10725 0.00000 0.00000 -0.00012 -0.00012 2.10713 A3 2.06307 0.00000 0.00000 0.00038 0.00038 2.06345 A4 2.10006 0.00000 0.00000 0.00002 0.00002 2.10008 A5 2.06333 0.00000 0.00000 -0.00004 -0.00004 2.06329 A6 2.10711 -0.00001 0.00000 0.00007 0.00007 2.10718 A7 2.09379 0.00000 0.00000 0.00028 0.00028 2.09407 A8 1.68885 0.00000 0.00000 -0.00032 -0.00032 1.68853 A9 2.09348 -0.00001 0.00000 -0.00088 -0.00088 2.09260 A10 2.02893 0.00001 0.00000 0.00034 0.00035 2.02928 A11 2.09432 0.00000 0.00000 -0.00041 -0.00041 2.09391 A12 1.68740 0.00000 0.00000 0.00133 0.00133 1.68873 A13 2.09242 0.00000 0.00000 0.00096 0.00096 2.09338 A14 2.02899 0.00000 0.00000 -0.00010 -0.00009 2.02890 A15 1.54672 0.00000 0.00000 -0.00026 -0.00026 1.54645 A16 1.87688 0.00001 0.00000 0.00128 0.00128 1.87816 A17 1.74641 -0.00001 0.00000 -0.00170 -0.00170 1.74471 A18 0.88605 0.00000 0.00000 -0.00124 -0.00124 0.88481 A19 1.29041 -0.00001 0.00000 -0.00118 -0.00118 1.28923 A20 2.31716 0.00001 0.00000 0.00127 0.00127 2.31843 A21 1.56837 -0.00001 0.00000 -0.00072 -0.00072 1.56765 A22 0.86070 0.00002 0.00000 0.00006 0.00006 0.86076 A23 0.98357 0.00001 0.00000 -0.00145 -0.00144 0.98213 A24 2.20145 0.00001 0.00000 0.00081 0.00081 2.20226 A25 2.10346 0.00000 0.00000 -0.00032 -0.00032 2.10314 A26 1.31020 0.00000 0.00000 0.00143 0.00143 1.31163 A27 0.91550 0.00001 0.00000 0.00161 0.00161 0.91711 A28 1.86760 0.00000 0.00000 -0.00022 -0.00022 1.86737 A29 1.59201 0.00000 0.00000 0.00016 0.00015 1.59216 A30 1.73339 0.00000 0.00000 0.00060 0.00060 1.73399 A31 2.31960 0.00000 0.00000 -0.00195 -0.00195 2.31765 A32 2.55014 0.00000 0.00000 -0.00196 -0.00196 2.54818 A33 1.87820 0.00000 0.00000 -0.00103 -0.00103 1.87717 A34 1.54542 0.00001 0.00000 0.00138 0.00138 1.54680 A35 1.74696 -0.00001 0.00000 -0.00111 -0.00111 1.74584 A36 0.88297 0.00001 0.00000 0.00329 0.00329 0.88626 A37 2.31863 0.00000 0.00000 -0.00136 -0.00137 2.31726 A38 1.28794 0.00001 0.00000 0.00188 0.00188 1.28982 A39 1.57008 -0.00001 0.00000 -0.00149 -0.00148 1.56860 A40 0.86013 0.00001 0.00000 0.00064 0.00064 0.86077 A41 0.98049 0.00001 0.00000 0.00301 0.00302 0.98351 A42 2.20128 0.00000 0.00000 0.00058 0.00058 2.20186 A43 1.86744 0.00001 0.00000 0.00020 0.00020 1.86764 A44 1.59163 0.00000 0.00000 -0.00027 -0.00027 1.59137 A45 1.73313 0.00000 0.00000 -0.00051 -0.00051 1.73262 A46 2.10359 -0.00001 0.00000 -0.00054 -0.00054 2.10305 A47 1.31144 0.00000 0.00000 -0.00018 -0.00018 1.31126 A48 0.91763 0.00000 0.00000 -0.00111 -0.00110 0.91653 A49 2.31893 0.00000 0.00000 0.00026 0.00026 2.31919 A50 2.54905 0.00000 0.00000 0.00135 0.00135 2.55039 A51 2.35183 0.00003 0.00000 0.00085 0.00085 2.35268 A52 1.90262 0.00002 0.00000 0.00016 0.00016 1.90278 A53 2.02871 -0.00005 0.00000 -0.00102 -0.00102 2.02769 A54 2.35244 -0.00004 0.00000 -0.00124 -0.00124 2.35120 A55 1.90271 -0.00002 0.00000 -0.00009 -0.00009 1.90262 A56 2.02800 0.00006 0.00000 0.00132 0.00132 2.02932 A57 1.88438 0.00000 0.00000 -0.00008 -0.00008 1.88431 A58 1.87501 0.00002 0.00000 0.00083 0.00084 1.87585 A59 1.92182 -0.00002 0.00000 -0.00102 -0.00102 1.92080 A60 1.98191 0.00001 0.00000 0.00027 0.00027 1.98218 A61 2.75860 0.00001 0.00000 0.00157 0.00156 2.76016 A62 1.55187 0.00000 0.00000 -0.00323 -0.00322 1.54865 A63 1.85795 -0.00001 0.00000 -0.00046 -0.00046 1.85749 A64 1.90325 -0.00001 0.00000 0.00059 0.00059 1.90384 A65 1.91919 0.00001 0.00000 -0.00022 -0.00022 1.91897 A66 1.98184 0.00001 0.00000 0.00027 0.00026 1.98210 A67 1.87432 -0.00001 0.00000 0.00102 0.00105 1.87538 A68 1.92231 -0.00001 0.00000 -0.00158 -0.00158 1.92074 A69 1.54767 0.00001 0.00000 0.00334 0.00334 1.55102 A70 2.75908 -0.00001 0.00000 0.00004 -0.00005 2.75903 A71 1.90220 0.00001 0.00000 0.00230 0.00228 1.90448 A72 1.91952 0.00000 0.00000 -0.00066 -0.00066 1.91887 A73 1.85894 0.00000 0.00000 -0.00136 -0.00137 1.85758 D1 0.00087 0.00000 0.00000 -0.00126 -0.00126 -0.00040 D2 -2.97156 0.00000 0.00000 -0.00156 -0.00156 -2.97312 D3 2.97343 0.00000 0.00000 -0.00097 -0.00097 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0.00000 0.00148 0.00148 -2.37084 D60 -2.76336 0.00000 0.00000 -0.00005 -0.00005 -2.76341 D61 0.50739 0.00001 0.00000 0.00116 0.00116 0.50855 D62 0.51449 0.00001 0.00000 0.00236 0.00236 0.51685 D63 -1.26348 0.00000 0.00000 -0.00012 -0.00012 -1.26359 D64 2.37169 0.00000 0.00000 -0.00044 -0.00044 2.37125 D65 0.00016 0.00000 0.00000 -0.00067 -0.00067 -0.00051 D66 -0.39088 0.00000 0.00000 -0.00221 -0.00220 -0.39308 D67 0.89973 0.00001 0.00000 0.00064 0.00064 0.90037 D68 0.90683 0.00001 0.00000 0.00184 0.00184 0.90867 D69 -0.87114 0.00000 0.00000 -0.00064 -0.00064 -0.87177 D70 2.76403 0.00000 0.00000 -0.00096 -0.00096 2.76307 D71 0.39250 0.00000 0.00000 -0.00119 -0.00119 0.39131 D72 0.00147 -0.00001 0.00000 -0.00273 -0.00272 -0.00126 D73 1.20244 -0.00001 0.00000 0.00020 0.00020 1.20264 D74 -1.94896 -0.00001 0.00000 -0.00057 -0.00057 -1.94954 D75 0.79760 -0.00001 0.00000 -0.00016 -0.00016 0.79744 D76 -2.35380 -0.00001 0.00000 -0.00094 -0.00093 -2.35473 D77 -0.44465 0.00000 0.00000 0.00161 0.00161 -0.44304 D78 2.68714 0.00000 0.00000 0.00084 0.00084 2.68797 D79 -3.12631 0.00000 0.00000 0.00084 0.00084 -3.12547 D80 0.00547 0.00000 0.00000 0.00007 0.00007 0.00554 D81 1.26614 0.00001 0.00000 0.00208 0.00208 1.26822 D82 -1.88526 0.00001 0.00000 0.00131 0.00131 -1.88395 D83 0.72438 0.00002 0.00000 0.00405 0.00405 0.72842 D84 -2.42702 0.00002 0.00000 0.00328 0.00327 -2.42375 D85 0.09719 0.00000 0.00000 0.00923 0.00924 0.10642 D86 2.64083 0.00000 0.00000 0.00341 0.00340 2.64424 D87 1.51900 -0.00001 0.00000 0.00648 0.00648 1.52547 D88 -2.22054 -0.00001 0.00000 0.00065 0.00065 -2.21990 D89 -2.54393 -0.00001 0.00000 0.00703 0.00703 -2.53690 D90 -0.00029 -0.00001 0.00000 0.00120 0.00120 0.00091 D91 -0.54072 -0.00001 0.00000 0.00599 0.00599 -0.53473 D92 2.00292 -0.00001 0.00000 0.00016 0.00016 2.00308 D93 -1.19907 -0.00001 0.00000 -0.00584 -0.00583 -1.20490 D94 1.95192 -0.00001 0.00000 -0.00448 -0.00448 1.94745 D95 -0.79354 -0.00002 0.00000 -0.00640 -0.00640 -0.79994 D96 2.35745 -0.00001 0.00000 -0.00504 -0.00504 2.35241 D97 3.12808 -0.00001 0.00000 -0.00433 -0.00433 3.12375 D98 -0.00412 -0.00001 0.00000 -0.00297 -0.00297 -0.00708 D99 0.44684 -0.00001 0.00000 -0.00500 -0.00500 0.44185 D100 -2.68535 -0.00001 0.00000 -0.00364 -0.00364 -2.68899 D101 -1.26552 -0.00001 0.00000 -0.00436 -0.00435 -1.26987 D102 1.88547 -0.00001 0.00000 -0.00300 -0.00299 1.88247 D103 -0.72617 0.00000 0.00000 -0.00230 -0.00231 -0.72847 D104 2.42482 0.00001 0.00000 -0.00094 -0.00095 2.42388 D105 -2.64592 0.00000 0.00000 0.00449 0.00449 -2.64143 D106 -0.12330 0.00004 0.00000 0.02888 0.02888 -0.09442 D107 -0.00029 -0.00001 0.00000 0.00120 0.00120 0.00091 D108 2.52233 0.00003 0.00000 0.02559 0.02559 2.54792 D109 2.21969 -0.00001 0.00000 0.00193 0.00193 2.22162 D110 -1.54088 0.00003 0.00000 0.02632 0.02632 -1.51456 D111 -2.00259 -0.00001 0.00000 0.00108 0.00108 -2.00151 D112 0.52003 0.00002 0.00000 0.02546 0.02546 0.54549 D113 -0.00805 -0.00001 0.00000 -0.00194 -0.00193 -0.00998 D114 3.12578 -0.00001 0.00000 -0.00254 -0.00254 3.12324 D115 0.00754 0.00001 0.00000 0.00300 0.00300 0.01055 D116 -3.12661 0.00001 0.00000 0.00409 0.00409 -3.12252 D117 0.00514 -0.00001 0.00000 -0.00819 -0.00819 -0.00305 D118 0.82727 -0.00001 0.00000 -0.00338 -0.00338 0.82389 D119 -2.08325 -0.00001 0.00000 -0.01127 -0.01129 -2.09454 D120 2.16809 -0.00002 0.00000 -0.01058 -0.01058 2.15751 D121 -0.82198 0.00000 0.00000 -0.00544 -0.00544 -0.82741 D122 0.00015 0.00000 0.00000 -0.00062 -0.00062 -0.00047 D123 -2.91037 0.00000 0.00000 -0.00851 -0.00853 -2.91890 D124 1.34097 -0.00001 0.00000 -0.00782 -0.00782 1.33315 D125 2.09518 0.00001 0.00000 -0.00655 -0.00654 2.08864 D126 2.91730 0.00001 0.00000 -0.00173 -0.00173 2.91558 D127 0.00678 0.00001 0.00000 -0.00962 -0.00963 -0.00285 D128 -2.02506 0.00000 0.00000 -0.00893 -0.00893 -2.03399 D129 -2.15695 0.00001 0.00000 -0.00689 -0.00688 -2.16383 D130 -1.33482 0.00000 0.00000 -0.00207 -0.00207 -1.33689 D131 2.03784 0.00000 0.00000 -0.00996 -0.00998 2.02787 D132 0.00600 -0.00001 0.00000 -0.00927 -0.00927 -0.00327 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017630 0.001800 NO RMS Displacement 0.002871 0.001200 NO Predicted change in Energy=-3.557144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034922 0.743521 -0.367055 2 1 0 1.475857 1.298311 -1.209189 3 6 0 1.090981 -0.652292 -0.335311 4 1 0 1.576149 -1.207707 -1.152333 5 6 0 0.347919 -1.319387 0.635902 6 1 0 0.226445 -2.413703 0.581433 7 6 0 0.238841 1.392467 0.573922 8 1 0 0.030760 2.469979 0.469988 9 6 0 -1.603564 -0.760754 -0.109157 10 1 0 -2.049388 -1.407238 0.651052 11 6 0 -1.660593 0.646029 -0.141558 12 1 0 -2.158406 1.288191 0.589344 13 6 0 -1.483316 -1.224038 -1.519309 14 6 0 -1.576895 1.052618 -1.571994 15 8 0 -1.595695 2.120081 -2.164019 16 8 0 -1.412498 -2.314213 -2.063180 17 8 0 -1.462413 -0.101738 -2.371256 18 6 0 0.152448 -0.699835 1.977618 19 1 0 1.016725 -1.017374 2.625939 20 1 0 -0.773884 -1.110740 2.459993 21 6 0 0.088950 0.821101 1.942562 22 1 0 0.920462 1.239661 2.576180 23 1 0 -0.871053 1.174975 2.404317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100638 0.000000 3 C 1.397299 2.171784 0.000000 4 H 2.171838 2.508668 1.100635 0.000000 5 C 2.394470 3.395430 1.392987 2.172281 0.000000 6 H 3.394308 4.306553 2.165735 2.506406 1.102384 7 C 1.392951 2.172224 2.394554 3.395475 2.714754 8 H 2.165558 2.506142 3.394283 4.306452 3.806233 9 C 3.048108 3.864279 2.706193 3.376175 2.162283 10 H 3.895546 4.817452 3.377095 4.054199 2.398964 11 C 2.706687 3.376777 3.048662 3.864518 2.915720 12 H 3.377678 4.054959 3.896021 4.817660 3.617083 13 C 3.397132 3.900657 2.890631 3.081438 2.829743 14 C 2.892924 3.084037 3.399068 3.902162 3.769101 15 O 3.470468 3.319855 4.271821 4.707258 4.842224 16 O 4.268073 4.703427 3.466254 3.314514 3.372505 17 O 3.311792 3.456004 3.311797 3.455690 3.715234 18 C 2.891285 3.987447 2.496547 3.475839 1.490723 19 H 3.472621 4.503488 2.984594 3.824202 2.121029 20 H 3.834353 4.932318 3.391404 4.310564 2.151577 21 C 2.497041 3.476316 2.891999 3.988257 2.521133 22 H 2.986953 3.826346 3.476399 4.507921 3.262087 23 H 3.391077 4.310525 3.833282 4.931099 3.291660 6 7 8 9 10 6 H 0.000000 7 C 3.806197 0.000000 8 H 4.888871 1.102331 0.000000 9 C 2.560876 2.915033 3.666615 0.000000 10 H 2.489425 3.616668 4.403704 1.092985 0.000000 11 C 3.666822 2.162622 2.561534 1.408311 2.235016 12 H 4.403589 2.399564 2.490646 2.234710 2.698338 13 C 2.958327 3.767432 4.460436 1.489168 2.250437 14 C 4.461464 2.831493 2.960263 2.330005 3.349041 15 O 5.604721 3.375095 3.115410 3.538607 4.535686 16 O 3.112877 4.839494 5.602538 2.503587 2.931773 17 O 4.112881 3.714968 4.112902 2.360364 3.344131 18 C 2.211821 2.521022 3.512190 2.727987 2.666135 19 H 2.598901 3.259326 4.216857 3.796382 3.667864 20 H 2.495468 3.293770 4.174820 2.722387 2.233180 21 C 3.512198 1.490671 2.211484 3.094579 3.347534 22 H 4.219922 2.120612 2.596402 4.193257 4.419525 23 H 4.172052 2.151631 2.496384 3.255944 3.336201 11 12 13 14 15 11 C 0.000000 12 H 1.092889 0.000000 13 C 2.329544 3.348650 0.000000 14 C 1.489452 2.250562 2.279187 0.000000 15 O 2.503476 2.930818 3.407553 1.220789 0.000000 16 O 3.537968 4.535370 1.220366 3.406441 4.439223 17 O 2.360081 3.343869 1.409187 1.408710 2.235440 18 C 3.096671 3.349567 3.896025 4.319891 5.306702 19 H 4.194518 4.420951 4.845204 5.351110 6.293812 20 H 3.261987 3.342320 4.043634 4.645629 5.700445 21 C 2.726740 2.664580 4.317310 3.896248 4.624866 22 H 3.794779 3.664602 5.349859 4.845527 5.438353 23 H 2.717469 2.228054 4.639501 4.040326 4.721020 16 17 18 19 20 16 O 0.000000 17 O 2.234379 0.000000 18 C 4.624210 4.677413 0.000000 19 H 5.437900 5.653005 1.126112 0.000000 20 H 4.723905 4.983285 1.122328 1.800705 0.000000 21 C 5.303820 4.676257 1.522664 2.169737 2.178125 22 H 6.292566 5.652837 2.170199 2.259634 2.899774 23 H 5.694395 4.978534 2.178196 2.901589 2.288457 21 22 23 21 C 0.000000 22 H 1.126089 0.000000 23 H 1.122520 1.800902 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 0.845352 -0.697489 1.436928 2 1 0 0.347910 -1.251850 2.247262 3 6 0 0.846389 0.699809 1.435357 4 1 0 0.349480 1.256816 2.244197 5 6 0 1.304502 1.356826 0.295676 6 1 0 1.155358 2.443859 0.189068 7 6 0 1.302139 -1.357925 0.298736 8 1 0 1.151620 -2.445007 0.195147 9 6 0 -0.276296 0.703255 -1.026969 10 1 0 0.143785 1.347250 -1.803770 11 6 0 -0.277956 -0.705055 -1.025647 12 1 0 0.141052 -1.351085 -1.801201 13 6 0 -1.464931 1.140598 -0.243707 14 6 0 -1.468462 -1.138587 -0.242568 15 8 0 -1.952486 -2.218423 0.057432 16 8 0 -1.946702 2.220796 0.056894 17 8 0 -2.154056 0.002006 0.219461 18 6 0 2.402789 0.758843 -0.515766 19 1 0 3.377730 1.125206 -0.087519 20 1 0 2.355144 1.141957 -1.569603 21 6 0 2.400073 -0.763819 -0.515929 22 1 0 3.374681 -1.134424 -0.090642 23 1 0 2.347603 -1.146487 -1.569904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577114 0.8582583 0.6510568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6340839314 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=895364. SCF Done: E(RAM1) = -0.515037204345E-01 A.U. after 18 cycles Convg = 0.7709D-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 0.000024007 0.000012422 0.000006758 2 1 -0.000000146 0.000000549 -0.000000408 3 6 -0.000004283 -0.000010807 -0.000024880 4 1 -0.000001335 0.000004010 -0.000004203 5 6 0.000120244 0.000082354 0.000163815 6 1 0.000001944 0.000029141 0.000013651 7 6 0.000034692 -0.000049119 0.000091720 8 1 -0.000026586 0.000014474 -0.000008337 9 6 -0.000036875 -0.000111919 -0.000048576 10 1 0.000009644 0.000051891 -0.000007654 11 6 -0.000070882 0.000106890 -0.000119960 12 1 -0.000015076 0.000019469 0.000011208 13 6 -0.000065583 0.000348122 -0.000008570 14 6 -0.000008622 0.000386959 0.000054352 15 8 0.000047080 -0.000472419 0.000148529 16 8 0.000039367 -0.000409423 -0.000115009 17 8 -0.000032315 0.000049311 -0.000018376 18 6 0.000010969 -0.000216931 -0.000083354 19 1 0.000026503 -0.000017563 -0.000042226 20 1 -0.000074407 -0.000012948 0.000049605 21 6 -0.000039972 0.000253341 -0.000104063 22 1 0.000020945 -0.000049353 0.000011680 23 1 0.000040686 -0.000008451 0.000034299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472419 RMS 0.000118809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000485840 RMS 0.000049288 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Eigenvalues --- -0.07229 0.00038 0.00158 0.00303 0.00390 Eigenvalues --- 0.00562 0.00807 0.00909 0.01011 0.01137 Eigenvalues --- 0.01231 0.01416 0.01471 0.01585 0.01825 Eigenvalues --- 0.01871 0.02014 0.02054 0.02161 0.02234 Eigenvalues --- 0.02701 0.02874 0.02944 0.03242 0.03582 Eigenvalues --- 0.04584 0.04785 0.05007 0.05071 0.05459 Eigenvalues --- 0.06055 0.06837 0.08284 0.09482 0.11074 Eigenvalues --- 0.11448 0.11486 0.11693 0.12014 0.15802 Eigenvalues --- 0.19363 0.20542 0.22864 0.24196 0.25645 Eigenvalues --- 0.28265 0.28647 0.29195 0.29888 0.31384 Eigenvalues --- 0.35096 0.35474 0.35826 0.36159 0.39875 Eigenvalues --- 0.41341 0.41577 0.49334 0.54796 0.55439 Eigenvalues --- 0.61025 0.95857 0.973831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43600 0.42177 0.29128 0.22509 0.14747 R22 R17 D24 D7 D16 1 0.14241 0.14227 0.13198 -0.12575 0.12168 RFO step: Lambda0=1.291606389D-07 Lambda=-2.42627296D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087441 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64051 0.00000 0.00000 -0.00011 -0.00011 2.64041 R3 2.63230 0.00000 0.00000 0.00018 0.00018 2.63247 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63236 0.00001 0.00000 0.00011 0.00011 2.63247 R6 2.08320 -0.00001 0.00000 -0.00003 -0.00003 2.08317 R7 4.08612 0.00006 0.00000 0.00023 0.00023 4.08636 R8 2.81706 -0.00011 0.00000 -0.00041 -0.00041 2.81665 R9 4.83935 0.00000 0.00000 -0.00002 -0.00002 4.83933 R10 2.08310 0.00001 0.00000 0.00008 0.00007 2.08318 R11 4.08676 0.00003 0.00000 -0.00046 -0.00045 4.08631 R12 2.81696 -0.00006 0.00000 -0.00030 -0.00030 2.81666 R13 4.84060 0.00001 0.00000 -0.00129 -0.00129 4.83930 R14 2.06544 -0.00005 0.00000 -0.00014 -0.00014 2.06531 R15 2.66132 0.00009 0.00000 0.00042 0.00042 2.66175 R16 2.81412 0.00006 0.00000 0.00013 0.00013 2.81425 R17 5.15515 0.00001 0.00000 -0.00001 -0.00002 5.15513 R18 5.14457 0.00001 0.00000 -0.00140 -0.00140 5.14316 R19 4.25271 0.00001 0.00000 0.00015 0.00015 4.25286 R20 2.06526 0.00003 0.00000 0.00007 0.00007 2.06533 R21 2.81466 -0.00014 0.00000 -0.00049 -0.00049 2.81416 R22 5.15279 0.00000 0.00000 0.00182 0.00182 5.15461 R23 5.13527 0.00002 0.00000 0.00657 0.00657 5.14184 R24 2.30616 0.00042 0.00000 0.00046 0.00046 2.30662 R25 2.66298 -0.00001 0.00000 -0.00048 -0.00048 2.66250 R26 2.30696 -0.00049 0.00000 -0.00051 -0.00051 2.30645 R27 2.66208 0.00002 0.00000 0.00057 0.00057 2.66264 R28 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R29 2.12089 0.00006 0.00000 0.00025 0.00025 2.12114 R30 2.87742 0.00015 0.00000 0.00063 0.00063 2.87804 R31 2.12800 0.00000 0.00000 0.00005 0.00005 2.12805 R32 2.12126 -0.00001 0.00000 -0.00016 -0.00016 2.12109 A1 2.09999 0.00000 0.00000 0.00013 0.00013 2.10012 A2 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A3 2.06345 0.00000 0.00000 -0.00018 -0.00018 2.06327 A4 2.10008 0.00000 0.00000 0.00005 0.00005 2.10013 A5 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06327 A6 2.10718 0.00001 0.00000 -0.00001 -0.00001 2.10717 A7 2.09407 0.00000 0.00000 -0.00018 -0.00018 2.09389 A8 1.68853 0.00001 0.00000 -0.00008 -0.00008 1.68845 A9 2.09260 0.00002 0.00000 0.00046 0.00046 2.09305 A10 2.02928 -0.00002 0.00000 -0.00020 -0.00020 2.02908 A11 2.09391 -0.00001 0.00000 -0.00004 -0.00004 2.09387 A12 1.68873 0.00001 0.00000 -0.00003 -0.00003 1.68870 A13 2.09338 0.00000 0.00000 -0.00035 -0.00035 2.09303 A14 2.02890 0.00001 0.00000 0.00020 0.00020 2.02910 A15 1.54645 0.00001 0.00000 0.00026 0.00026 1.54671 A16 1.87816 -0.00003 0.00000 -0.00050 -0.00050 1.87766 A17 1.74471 0.00002 0.00000 0.00112 0.00112 1.74583 A18 0.88481 0.00000 0.00000 0.00036 0.00036 0.88516 A19 1.28923 0.00001 0.00000 0.00039 0.00039 1.28962 A20 2.31843 -0.00003 0.00000 -0.00049 -0.00049 2.31794 A21 1.56765 0.00001 0.00000 0.00097 0.00097 1.56862 A22 0.86076 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0.00000 0.00009 0.00009 -2.76332 D61 0.50855 -0.00001 0.00000 0.00034 0.00034 0.50888 D62 0.51685 -0.00001 0.00000 0.00055 0.00055 0.51740 D63 -1.26359 -0.00001 0.00000 0.00020 0.00020 -1.26339 D64 2.37125 -0.00001 0.00000 0.00020 0.00020 2.37145 D65 -0.00051 0.00000 0.00000 0.00063 0.00063 0.00012 D66 -0.39308 0.00000 0.00000 0.00110 0.00110 -0.39198 D67 0.90037 0.00000 0.00000 0.00060 0.00060 0.90096 D68 0.90867 0.00001 0.00000 0.00081 0.00081 0.90948 D69 -0.87177 0.00000 0.00000 0.00045 0.00045 -0.87132 D70 2.76307 0.00000 0.00000 0.00046 0.00046 2.76352 D71 0.39131 0.00001 0.00000 0.00089 0.00089 0.39220 D72 -0.00126 0.00001 0.00000 0.00135 0.00136 0.00010 D73 1.20264 0.00001 0.00000 -0.00040 -0.00040 1.20224 D74 -1.94954 0.00002 0.00000 0.00013 0.00013 -1.94940 D75 0.79744 0.00002 0.00000 -0.00037 -0.00037 0.79707 D76 -2.35473 0.00002 0.00000 0.00016 0.00016 -2.35457 D77 -0.44304 -0.00001 0.00000 -0.00141 -0.00141 -0.44445 D78 2.68797 0.00000 0.00000 -0.00088 -0.00088 2.68710 D79 -3.12547 -0.00001 0.00000 -0.00045 -0.00045 -3.12592 D80 0.00554 0.00000 0.00000 0.00008 0.00008 0.00562 D81 1.26822 -0.00001 0.00000 -0.00061 -0.00061 1.26761 D82 -1.88395 0.00000 0.00000 -0.00008 -0.00008 -1.88403 D83 0.72842 -0.00002 0.00000 -0.00129 -0.00129 0.72713 D84 -2.42375 -0.00002 0.00000 -0.00076 -0.00076 -2.42451 D85 0.10642 -0.00002 0.00000 -0.00254 -0.00254 0.10388 D86 2.64424 -0.00001 0.00000 -0.00117 -0.00118 2.64306 D87 1.52547 0.00001 0.00000 -0.00196 -0.00196 1.52351 D88 -2.21990 0.00001 0.00000 -0.00060 -0.00060 -2.22049 D89 -2.53690 0.00000 0.00000 -0.00250 -0.00250 -2.53940 D90 0.00091 0.00000 0.00000 -0.00113 -0.00113 -0.00022 D91 -0.53473 0.00001 0.00000 -0.00228 -0.00228 -0.53701 D92 2.00308 0.00001 0.00000 -0.00091 -0.00091 2.00217 D93 -1.20490 0.00001 0.00000 0.00197 0.00197 -1.20293 D94 1.94745 0.00001 0.00000 0.00148 0.00148 1.94893 D95 -0.79994 0.00001 0.00000 0.00210 0.00210 -0.79784 D96 2.35241 0.00001 0.00000 0.00161 0.00161 2.35402 D97 3.12375 0.00001 0.00000 0.00177 0.00177 3.12552 D98 -0.00708 0.00001 0.00000 0.00128 0.00128 -0.00580 D99 0.44185 0.00001 0.00000 0.00186 0.00186 0.44371 D100 -2.68899 0.00001 0.00000 0.00138 0.00137 -2.68761 D101 -1.26987 0.00000 0.00000 0.00191 0.00191 -1.26796 D102 1.88247 0.00000 0.00000 0.00142 0.00142 1.88390 D103 -0.72847 -0.00001 0.00000 0.00115 0.00115 -0.72732 D104 2.42388 -0.00001 0.00000 0.00067 0.00067 2.42454 D105 -2.64143 0.00000 0.00000 -0.00141 -0.00141 -2.64284 D106 -0.09442 -0.00001 0.00000 -0.00770 -0.00770 -0.10212 D107 0.00091 0.00000 0.00000 -0.00113 -0.00113 -0.00022 D108 2.54792 -0.00001 0.00000 -0.00742 -0.00742 2.54050 D109 2.22162 0.00001 0.00000 -0.00135 -0.00135 2.22027 D110 -1.51456 0.00000 0.00000 -0.00764 -0.00764 -1.52220 D111 -2.00151 0.00003 0.00000 -0.00108 -0.00108 -2.00260 D112 0.54549 0.00001 0.00000 -0.00737 -0.00737 0.53812 D113 -0.00998 0.00001 0.00000 0.00073 0.00073 -0.00925 D114 3.12324 0.00001 0.00000 0.00114 0.00114 3.12438 D115 0.01055 -0.00001 0.00000 -0.00123 -0.00123 0.00932 D116 -3.12252 -0.00002 0.00000 -0.00163 -0.00163 -3.12415 D117 -0.00305 0.00001 0.00000 0.00287 0.00287 -0.00018 D118 0.82389 0.00002 0.00000 0.00141 0.00141 0.82530 D119 -2.09454 0.00001 0.00000 0.00320 0.00320 -2.09134 D120 2.15751 0.00003 0.00000 0.00355 0.00355 2.16106 D121 -0.82741 -0.00001 0.00000 0.00205 0.00205 -0.82537 D122 -0.00047 0.00000 0.00000 0.00058 0.00058 0.00011 D123 -2.91890 -0.00001 0.00000 0.00238 0.00237 -2.91652 D124 1.33315 0.00000 0.00000 0.00273 0.00273 1.33588 D125 2.08864 -0.00002 0.00000 0.00205 0.00205 2.09069 D126 2.91558 -0.00001 0.00000 0.00059 0.00059 2.91617 D127 -0.00285 -0.00002 0.00000 0.00238 0.00238 -0.00047 D128 -2.03399 -0.00001 0.00000 0.00273 0.00273 -2.03126 D129 -2.16383 -0.00001 0.00000 0.00239 0.00239 -2.16144 D130 -1.33689 0.00000 0.00000 0.00093 0.00093 -1.33597 D131 2.02787 -0.00001 0.00000 0.00272 0.00272 2.03058 D132 -0.00327 0.00001 0.00000 0.00307 0.00307 -0.00020 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005314 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-1.148533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034615 0.744067 -0.366920 2 1 0 1.475206 1.299027 -1.209112 3 6 0 1.091209 -0.651664 -0.334988 4 1 0 1.576812 -1.207032 -1.151779 5 6 0 0.348146 -1.318926 0.636192 6 1 0 0.227171 -2.413277 0.581660 7 6 0 0.238130 1.392655 0.574098 8 1 0 0.029172 2.470011 0.469881 9 6 0 -1.603418 -0.761358 -0.109807 10 1 0 -2.049472 -1.407604 0.650365 11 6 0 -1.660699 0.645652 -0.141672 12 1 0 -2.158825 1.287404 0.589428 13 6 0 -1.483907 -1.224311 -1.520201 14 6 0 -1.576751 1.052464 -1.571759 15 8 0 -1.593941 2.119312 -2.164389 16 8 0 -1.412885 -2.314974 -2.063616 17 8 0 -1.463569 -0.101945 -2.371658 18 6 0 0.151663 -0.699810 1.977721 19 1 0 1.015331 -1.018305 2.626397 20 1 0 -0.775624 -1.109751 2.459381 21 6 0 0.089802 0.821529 1.942837 22 1 0 0.923274 1.238370 2.575056 23 1 0 -0.868687 1.176382 2.406773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397243 2.171806 0.000000 4 H 2.171812 2.508773 1.100632 0.000000 5 C 2.394454 3.395451 1.393044 2.172321 0.000000 6 H 3.394200 4.306467 2.165661 2.506267 1.102367 7 C 1.393044 2.172318 2.394457 3.395452 2.714522 8 H 2.165650 2.506240 3.394200 4.306463 3.805975 9 C 3.048218 3.864141 2.706244 3.376122 2.162406 10 H 3.895658 4.817350 3.377313 4.054367 2.399299 11 C 2.706500 3.376422 3.048507 3.864483 2.915492 12 H 3.377555 4.054758 3.895799 4.817572 3.616635 13 C 3.398165 3.901328 2.892037 3.082862 2.831149 14 C 2.892400 3.083301 3.398774 3.902136 3.768788 15 O 3.468645 3.317390 4.270251 4.705700 4.841119 16 O 4.269282 4.704493 3.467743 3.316214 3.373767 17 O 3.312949 3.456968 3.313171 3.457345 3.716250 18 C 2.891665 3.987859 2.496736 3.475931 1.490507 19 H 3.473654 4.504735 2.984960 3.824329 2.120477 20 H 3.834265 4.932169 3.391668 4.310904 2.151891 21 C 2.496728 3.475936 2.891644 3.987845 2.521034 22 H 2.985290 3.824688 3.474016 4.505152 3.260326 23 H 3.391582 4.310859 3.834084 4.931980 3.292750 6 7 8 9 10 6 H 0.000000 7 C 3.805955 0.000000 8 H 4.888579 1.102371 0.000000 9 C 2.560863 2.915270 3.666489 0.000000 10 H 2.489819 3.616682 4.403321 1.092913 0.000000 11 C 3.666648 2.162381 2.560849 1.408536 2.234799 12 H 4.403189 2.399314 2.490017 2.234912 2.697914 13 C 2.959603 3.768291 4.460701 1.489235 2.250515 14 C 4.461245 2.830941 2.959176 2.329799 3.348617 15 O 5.603712 3.373992 3.113979 3.538313 4.535359 16 O 3.113990 4.840444 5.603055 2.503477 2.931596 17 O 4.113751 3.715789 4.113099 2.360160 3.343748 18 C 2.211483 2.521119 3.512314 2.727979 2.666053 19 H 2.597709 3.260168 4.217987 3.796140 3.667325 20 H 2.496119 3.293027 4.173788 2.721644 2.232474 21 C 3.512213 1.490514 2.211508 3.096107 3.349031 22 H 4.218140 2.120626 2.597714 4.194231 4.420727 23 H 4.173439 2.151863 2.496232 3.260037 3.340091 11 12 13 14 15 11 C 0.000000 12 H 1.092924 0.000000 13 C 2.329883 3.348845 0.000000 14 C 1.489191 2.250496 2.279250 0.000000 15 O 2.503500 2.931667 3.406890 1.220521 0.000000 16 O 3.538444 4.535658 1.220611 3.407112 4.439125 17 O 2.360211 3.343905 1.408935 1.409010 2.234712 18 C 3.096248 3.348841 3.896877 4.319338 5.305813 19 H 4.194293 4.420498 4.845917 5.350839 6.293216 20 H 3.260410 3.340109 4.043744 4.644035 5.698749 21 C 2.727704 2.665536 4.319104 3.896552 4.624774 22 H 3.795898 3.666669 5.350743 4.845695 5.438268 23 H 2.720943 2.231486 4.643593 4.042948 4.723413 16 17 18 19 20 16 O 0.000000 17 O 2.234940 0.000000 18 C 4.624821 4.677982 0.000000 19 H 5.438180 5.653778 1.126118 0.000000 20 H 4.723999 4.982758 1.122457 1.801049 0.000000 21 C 5.305412 4.677674 1.522996 2.169987 2.178445 22 H 6.292946 5.653622 2.169961 2.259135 2.900570 23 H 5.698254 4.982109 2.178370 2.900760 2.288632 21 22 23 21 C 0.000000 22 H 1.126113 0.000000 23 H 1.122434 1.800912 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 0.845925 -0.698181 1.436280 2 1 0 0.348669 -1.253522 2.246046 3 6 0 0.846299 0.699061 1.435784 4 1 0 0.349336 1.255251 2.245149 5 6 0 1.303914 1.357172 0.296463 6 1 0 1.154113 2.444196 0.190857 7 6 0 1.303103 -1.357350 0.297395 8 1 0 1.152757 -2.444383 0.192626 9 6 0 -0.277217 0.704067 -1.026216 10 1 0 0.142260 1.348531 -1.802852 11 6 0 -0.277423 -0.704469 -1.026075 12 1 0 0.142127 -1.349383 -1.802314 13 6 0 -1.466785 1.139724 -0.243304 14 6 0 -1.467189 -1.139526 -0.243213 15 8 0 -1.950148 -2.219224 0.057910 16 8 0 -1.948935 2.219901 0.057759 17 8 0 -2.154887 0.000285 0.218534 18 6 0 2.402029 0.760844 -0.516030 19 1 0 3.376639 1.128691 -0.088285 20 1 0 2.353079 1.143430 -1.570138 21 6 0 2.401468 -0.762152 -0.515603 22 1 0 3.376014 -1.130444 -0.088107 23 1 0 2.352022 -1.145202 -1.569494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578066 0.8580833 0.6509420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6212040243 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=895364. SCF Done: E(RAM1) = -0.515047635796E-01 A.U. after 12 cycles Convg = 0.6640D-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 0.000005856 -0.000005557 -0.000009205 2 1 0.000001114 0.000000134 0.000000097 3 6 0.000010326 0.000010607 -0.000006015 4 1 -0.000000748 -0.000000186 -0.000000524 5 6 -0.000017822 -0.000015920 -0.000017563 6 1 -0.000001574 -0.000001023 0.000000407 7 6 0.000000445 0.000009682 0.000000491 8 1 -0.000004014 -0.000002684 0.000004466 9 6 -0.000016112 0.000042424 0.000012536 10 1 0.000002965 -0.000009056 0.000012817 11 6 0.000020510 -0.000051229 -0.000005813 12 1 -0.000006134 -0.000006238 0.000001109 13 6 0.000014182 -0.000061525 -0.000018237 14 6 0.000000853 -0.000090041 -0.000001794 15 8 0.000002218 0.000101002 -0.000030883 16 8 -0.000008681 0.000087330 0.000024525 17 8 -0.000003329 -0.000023659 0.000011201 18 6 -0.000007348 0.000022663 -0.000002610 19 1 -0.000009574 0.000000770 0.000010324 20 1 0.000021227 0.000004208 -0.000008959 21 6 -0.000009472 -0.000020876 0.000031057 22 1 0.000004088 0.000002247 -0.000005735 23 1 0.000001025 0.000006926 -0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101002 RMS 0.000024837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103250 RMS 0.000010313 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 Eigenvalues --- -0.07214 -0.00042 0.00173 0.00266 0.00370 Eigenvalues --- 0.00585 0.00807 0.00901 0.01008 0.01137 Eigenvalues --- 0.01225 0.01421 0.01472 0.01587 0.01824 Eigenvalues --- 0.01871 0.02011 0.02056 0.02158 0.02226 Eigenvalues --- 0.02698 0.02880 0.02939 0.03241 0.03581 Eigenvalues --- 0.04596 0.04792 0.05012 0.05083 0.05463 Eigenvalues --- 0.06063 0.06844 0.08309 0.09485 0.11119 Eigenvalues --- 0.11453 0.11510 0.11723 0.12052 0.15835 Eigenvalues --- 0.19374 0.20555 0.22904 0.24245 0.25651 Eigenvalues --- 0.28262 0.28647 0.29201 0.29905 0.31424 Eigenvalues --- 0.35106 0.35487 0.35828 0.36210 0.39880 Eigenvalues --- 0.41341 0.41582 0.49383 0.54814 0.55557 Eigenvalues --- 0.61063 0.95894 0.976301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43368 0.42400 0.28841 0.22673 0.14653 R17 R22 D24 D7 D16 1 0.14439 0.14217 0.13313 -0.12452 0.12035 RFO step: Lambda0=1.748628672D-10 Lambda=-4.18887722D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01388577 RMS(Int)= 0.00021834 Iteration 2 RMS(Cart)= 0.00018402 RMS(Int)= 0.00009492 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 -0.00003 -0.00003 2.07986 R2 2.64041 -0.00001 0.00000 0.00058 0.00059 2.64100 R3 2.63247 0.00001 0.00000 -0.00046 -0.00045 2.63203 R4 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R5 2.63247 0.00001 0.00000 -0.00012 -0.00011 2.63236 R6 2.08317 0.00000 0.00000 0.00003 0.00006 2.08323 R7 4.08636 -0.00001 0.00000 -0.00513 -0.00507 4.08128 R8 2.81665 0.00001 0.00000 0.00141 0.00151 2.81816 R9 4.83933 0.00000 0.00000 -0.00238 -0.00233 4.83700 R10 2.08318 0.00000 0.00000 -0.00037 -0.00035 2.08283 R11 4.08631 0.00000 0.00000 0.00786 0.00789 4.09420 R12 2.81666 0.00001 0.00000 0.00093 0.00100 2.81767 R13 4.83930 0.00000 0.00000 0.00300 0.00303 4.84234 R14 2.06531 0.00001 0.00000 0.00084 0.00089 2.06619 R15 2.66175 -0.00003 0.00000 -0.00310 -0.00336 2.65839 R16 2.81425 -0.00001 0.00000 0.00097 0.00098 2.81523 R17 5.15513 0.00000 0.00000 -0.00032 -0.00045 5.15469 R18 5.14316 0.00000 0.00000 -0.01836 -0.01849 5.12467 R19 4.25286 0.00000 0.00000 -0.00122 -0.00127 4.25158 R20 2.06533 0.00000 0.00000 -0.00007 -0.00007 2.06526 R21 2.81416 0.00002 0.00000 0.00084 0.00082 2.81498 R22 5.15461 0.00000 0.00000 0.00997 0.00982 5.16443 R23 5.14184 0.00000 0.00000 0.04364 0.04357 5.18540 R24 2.30662 -0.00009 0.00000 -0.00198 -0.00198 2.30464 R25 2.66250 -0.00002 0.00000 0.00104 0.00112 2.66362 R26 2.30645 0.00010 0.00000 0.00209 0.00209 2.30854 R27 2.66264 -0.00001 0.00000 -0.00157 -0.00148 2.66117 R28 2.12805 0.00000 0.00000 0.00007 0.00007 2.12812 R29 2.12114 -0.00002 0.00000 -0.00143 -0.00127 2.11987 R30 2.87804 -0.00002 0.00000 -0.00114 -0.00100 2.87704 R31 2.12805 0.00000 0.00000 0.00055 0.00055 2.12860 R32 2.12109 0.00000 0.00000 -0.00105 -0.00074 2.12035 A1 2.10012 0.00000 0.00000 -0.00027 -0.00025 2.09987 A2 2.10716 0.00000 0.00000 0.00052 0.00055 2.10771 A3 2.06327 0.00000 0.00000 -0.00021 -0.00026 2.06301 A4 2.10013 0.00000 0.00000 -0.00022 -0.00020 2.09992 A5 2.06327 0.00000 0.00000 0.00032 0.00027 2.06354 A6 2.10717 0.00000 0.00000 -0.00035 -0.00032 2.10685 A7 2.09389 0.00000 0.00000 0.00100 0.00098 2.09487 A8 1.68845 0.00000 0.00000 -0.00339 -0.00333 1.68512 A9 2.09305 0.00000 0.00000 0.00164 0.00169 2.09474 A10 2.02908 0.00000 0.00000 -0.00232 -0.00233 2.02675 A11 2.09387 0.00000 0.00000 0.00127 0.00124 2.09511 A12 1.68870 0.00000 0.00000 0.00021 0.00026 1.68896 A13 2.09303 0.00000 0.00000 -0.00211 -0.00203 2.09100 A14 2.02910 0.00000 0.00000 0.00111 0.00109 2.03019 A15 1.54671 0.00000 0.00000 -0.00417 -0.00417 1.54255 A16 1.87766 0.00000 0.00000 -0.00209 -0.00222 1.87544 A17 1.74583 0.00000 0.00000 0.01165 0.01178 1.75761 A18 0.88516 0.00000 0.00000 0.00287 0.00293 0.88809 A19 1.28962 0.00000 0.00000 -0.01140 -0.01134 1.27827 A20 2.31794 0.00000 0.00000 -0.00177 -0.00202 2.31591 A21 1.56862 0.00000 0.00000 0.01786 0.01794 1.58656 A22 0.86062 0.00000 0.00000 -0.00014 -0.00011 0.86051 A23 0.98258 0.00000 0.00000 0.00338 0.00344 0.98601 A24 2.20161 0.00000 0.00000 0.00119 0.00119 2.20280 A25 2.10326 0.00000 0.00000 -0.00237 -0.00245 2.10081 A26 1.31157 0.00000 0.00000 0.00596 0.00596 1.31753 A27 0.91708 0.00000 0.00000 0.00952 0.00968 0.92676 A28 1.86750 0.00000 0.00000 -0.00095 -0.00088 1.86662 A29 1.59174 0.00000 0.00000 -0.01116 -0.01124 1.58050 A30 1.73310 0.00000 0.00000 -0.01986 -0.01994 1.71316 A31 2.31870 0.00000 0.00000 0.01084 0.01091 2.32960 A32 2.54956 0.00000 0.00000 0.02205 0.02208 2.57164 A33 1.87746 0.00000 0.00000 0.00281 0.00273 1.88019 A34 1.54675 0.00000 0.00000 -0.00044 -0.00047 1.54628 A35 1.74569 0.00000 0.00000 -0.00741 -0.00730 1.73839 A36 0.88536 0.00000 0.00000 -0.00669 -0.00662 0.87874 A37 2.31773 0.00000 0.00000 0.00243 0.00224 2.31998 A38 1.28981 0.00000 0.00000 0.00692 0.00695 1.29676 A39 1.56832 0.00000 0.00000 -0.01405 -0.01398 1.55434 A40 0.86069 0.00000 0.00000 -0.00086 -0.00084 0.85985 A41 0.98279 0.00000 0.00000 -0.00775 -0.00767 0.97511 A42 2.20180 0.00000 0.00000 -0.00141 -0.00138 2.20042 A43 1.86744 0.00000 0.00000 0.00166 0.00174 1.86918 A44 1.59182 0.00000 0.00000 0.01150 0.01146 1.60328 A45 1.73333 0.00000 0.00000 0.02149 0.02137 1.75469 A46 2.10328 0.00000 0.00000 0.00203 0.00191 2.10519 A47 1.31132 0.00000 0.00000 -0.00977 -0.00979 1.30153 A48 0.91676 0.00000 0.00000 -0.01217 -0.01195 0.90480 A49 2.31867 0.00000 0.00000 -0.00735 -0.00731 2.31135 A50 2.54943 0.00000 0.00000 -0.02274 -0.02271 2.52673 A51 2.35191 0.00001 0.00000 0.00243 0.00248 2.35439 A52 1.90271 0.00001 0.00000 0.00018 0.00007 1.90278 A53 2.02853 -0.00002 0.00000 -0.00261 -0.00256 2.02597 A54 2.35219 -0.00002 0.00000 -0.00305 -0.00301 2.34918 A55 1.90274 -0.00001 0.00000 -0.00069 -0.00077 1.90197 A56 2.02821 0.00003 0.00000 0.00376 0.00380 2.03201 A57 1.88433 0.00000 0.00000 -0.00015 -0.00013 1.88420 A58 1.87536 0.00000 0.00000 0.00025 0.00035 1.87571 A59 1.92135 0.00000 0.00000 -0.00092 -0.00094 1.92041 A60 1.98194 0.00000 0.00000 0.00189 0.00173 1.98367 A61 2.75936 0.00000 0.00000 -0.00593 -0.00597 2.75339 A62 1.54967 0.00000 0.00000 0.01388 0.01377 1.56345 A63 1.85784 0.00000 0.00000 0.00019 0.00007 1.85790 A64 1.90378 0.00000 0.00000 -0.00348 -0.00338 1.90040 A65 1.91888 0.00000 0.00000 0.00188 0.00198 1.92085 A66 1.98204 0.00000 0.00000 -0.00158 -0.00177 1.98027 A67 1.87555 0.00000 0.00000 -0.00496 -0.00478 1.87077 A68 1.92133 0.00000 0.00000 0.00162 0.00159 1.92292 A69 1.54996 0.00000 0.00000 -0.01423 -0.01433 1.53562 A70 2.75948 0.00000 0.00000 0.00368 0.00317 2.76265 A71 1.90375 0.00000 0.00000 -0.00179 -0.00174 1.90201 A72 1.91880 0.00000 0.00000 0.00376 0.00390 1.92270 A73 1.85767 0.00000 0.00000 0.00300 0.00282 1.86049 D1 -0.00001 0.00000 0.00000 0.00388 0.00388 0.00387 D2 -2.97278 0.00000 0.00000 0.00554 0.00558 -2.96720 D3 2.97270 0.00000 0.00000 0.00420 0.00416 2.97686 D4 -0.00007 0.00000 0.00000 0.00587 0.00586 0.00579 D5 0.01836 0.00000 0.00000 0.00435 0.00437 0.02273 D6 1.82215 0.00000 0.00000 0.00216 0.00220 1.82435 D7 -2.72345 0.00000 0.00000 0.00332 0.00328 -2.72017 D8 -2.95364 0.00000 0.00000 0.00411 0.00417 -2.94947 D9 -1.14985 0.00000 0.00000 0.00191 0.00200 -1.14785 D10 0.58773 0.00000 0.00000 0.00307 0.00308 0.59082 D11 2.95358 0.00000 0.00000 0.00270 0.00264 2.95621 D12 1.14994 0.00000 0.00000 0.00303 0.00294 1.15288 D13 -0.58776 0.00000 0.00000 0.00308 0.00307 -0.58468 D14 -0.01849 0.00000 0.00000 0.00436 0.00433 -0.01416 D15 -1.82213 0.00000 0.00000 0.00469 0.00464 -1.81748 D16 2.72336 0.00000 0.00000 0.00474 0.00477 2.72813 D17 3.05038 0.00000 0.00000 -0.02039 -0.02037 3.03001 D18 -1.00437 0.00000 0.00000 -0.02115 -0.02114 -1.02551 D19 0.94273 0.00000 0.00000 -0.01807 -0.01796 0.92477 D20 -2.53495 0.00000 0.00000 0.00269 0.00267 -2.53228 D21 -1.54464 0.00000 0.00000 -0.01719 -0.01729 -1.56193 D22 2.72222 0.00000 0.00000 -0.01707 -0.01707 2.70515 D23 0.56231 0.00000 0.00000 -0.02021 -0.02021 0.54210 D24 1.21156 0.00000 0.00000 -0.01613 -0.01618 1.19538 D25 -0.80477 0.00000 0.00000 -0.01602 -0.01596 -0.82073 D26 -2.96468 0.00000 0.00000 -0.01916 -0.01910 -2.98378 D27 1.00370 0.00000 0.00000 -0.02010 -0.02011 0.98359 D28 -3.05088 0.00000 0.00000 -0.02118 -0.02118 -3.07206 D29 -0.94322 0.00000 0.00000 -0.01977 -0.01987 -0.96309 D30 2.53482 0.00000 0.00000 0.00399 0.00398 2.53880 D31 -0.56203 0.00000 0.00000 -0.02025 -0.02024 -0.58228 D32 1.54507 0.00000 0.00000 -0.02694 -0.02681 1.51826 D33 -2.72190 0.00000 0.00000 -0.02528 -0.02529 -2.74719 D34 2.96501 0.00000 0.00000 -0.02132 -0.02136 2.94365 D35 -1.21107 0.00000 0.00000 -0.02801 -0.02793 -1.23900 D36 0.80515 0.00000 0.00000 -0.02635 -0.02641 0.77874 D37 0.00037 0.00000 0.00000 0.02356 0.02356 0.02394 D38 0.00889 0.00000 0.00000 0.03475 0.03479 0.04367 D39 -1.77191 0.00000 0.00000 0.02253 0.02263 -1.74928 D40 1.86294 0.00000 0.00000 0.01707 0.01720 1.88013 D41 -0.50839 0.00000 0.00000 0.01930 0.01930 -0.48909 D42 -0.90049 0.00000 0.00000 0.02481 0.02488 -0.87561 D43 -0.00778 0.00000 0.00000 0.03616 0.03613 0.02836 D44 0.00074 0.00000 0.00000 0.04735 0.04735 0.04809 D45 -1.78006 0.00000 0.00000 0.03513 0.03520 -1.74486 D46 1.85479 0.00000 0.00000 0.02967 0.02977 1.88455 D47 -0.51654 0.00000 0.00000 0.03190 0.03187 -0.48467 D48 -0.90864 0.00000 0.00000 0.03741 0.03745 -0.87119 D49 1.77268 0.00000 0.00000 0.01691 0.01681 1.78949 D50 1.78120 0.00000 0.00000 0.02810 0.02803 1.80923 D51 0.00041 0.00000 0.00000 0.01588 0.01587 0.01628 D52 -2.64794 0.00000 0.00000 0.01042 0.01044 -2.63750 D53 1.26392 0.00000 0.00000 0.01264 0.01255 1.27647 D54 0.87182 0.00000 0.00000 0.01816 0.01812 0.88994 D55 -1.86245 0.00000 0.00000 0.01169 0.01157 -1.85088 D56 -1.85394 0.00000 0.00000 0.02288 0.02279 -1.83114 D57 2.64845 0.00000 0.00000 0.01066 0.01064 2.65909 D58 0.00011 0.00000 0.00000 0.00520 0.00521 0.00531 D59 -2.37122 0.00000 0.00000 0.00742 0.00731 -2.36391 D60 -2.76332 0.00000 0.00000 0.01294 0.01289 -2.75043 D61 0.50888 0.00000 0.00000 0.01815 0.01814 0.52702 D62 0.51740 0.00000 0.00000 0.02934 0.02936 0.54676 D63 -1.26339 0.00000 0.00000 0.01712 0.01721 -1.24619 D64 2.37145 0.00000 0.00000 0.01167 0.01177 2.38322 D65 0.00012 0.00000 0.00000 0.01389 0.01388 0.01400 D66 -0.39198 0.00000 0.00000 0.01941 0.01946 -0.37253 D67 0.90096 0.00000 0.00000 0.02120 0.02115 0.92212 D68 0.90948 0.00000 0.00000 0.03240 0.03238 0.94185 D69 -0.87132 0.00000 0.00000 0.02018 0.02022 -0.85110 D70 2.76352 0.00000 0.00000 0.01472 0.01479 2.77831 D71 0.39220 0.00000 0.00000 0.01694 0.01689 0.40909 D72 0.00010 0.00000 0.00000 0.02246 0.02247 0.02257 D73 1.20224 0.00000 0.00000 -0.00900 -0.00902 1.19322 D74 -1.94940 0.00000 0.00000 -0.00944 -0.00945 -1.95885 D75 0.79707 0.00000 0.00000 -0.01240 -0.01240 0.78467 D76 -2.35457 0.00000 0.00000 -0.01285 -0.01284 -2.36741 D77 -0.44445 0.00000 0.00000 -0.01059 -0.01064 -0.45508 D78 2.68710 0.00000 0.00000 -0.01104 -0.01107 2.67602 D79 -3.12592 0.00000 0.00000 -0.00691 -0.00697 -3.13289 D80 0.00562 0.00000 0.00000 -0.00735 -0.00741 -0.00179 D81 1.26761 0.00000 0.00000 0.00407 0.00410 1.27171 D82 -1.88403 0.00000 0.00000 0.00363 0.00366 -1.88037 D83 0.72713 0.00000 0.00000 0.00351 0.00369 0.73082 D84 -2.42451 0.00000 0.00000 0.00306 0.00325 -2.42126 D85 0.10388 0.00000 0.00000 -0.03233 -0.03232 0.07156 D86 2.64306 0.00000 0.00000 -0.00859 -0.00869 2.63437 D87 1.52351 0.00000 0.00000 -0.05236 -0.05227 1.47124 D88 -2.22049 0.00000 0.00000 -0.02862 -0.02864 -2.24913 D89 -2.53940 0.00000 0.00000 -0.04861 -0.04853 -2.58793 D90 -0.00022 0.00000 0.00000 -0.02488 -0.02490 -0.02512 D91 -0.53701 0.00000 0.00000 -0.05661 -0.05661 -0.59363 D92 2.00217 0.00000 0.00000 -0.03287 -0.03298 1.96918 D93 -1.20293 0.00000 0.00000 0.00186 0.00193 -1.20101 D94 1.94893 0.00000 0.00000 -0.00082 -0.00080 1.94812 D95 -0.79784 0.00000 0.00000 -0.00167 -0.00166 -0.79950 D96 2.35402 0.00000 0.00000 -0.00436 -0.00439 2.34963 D97 3.12552 0.00000 0.00000 0.00124 0.00133 3.12685 D98 -0.00580 0.00000 0.00000 -0.00145 -0.00140 -0.00720 D99 0.44371 0.00000 0.00000 -0.00269 -0.00263 0.44108 D100 -2.68761 0.00000 0.00000 -0.00537 -0.00536 -2.69297 D101 -1.26796 0.00000 0.00000 0.01569 0.01575 -1.25221 D102 1.88390 0.00000 0.00000 0.01300 0.01302 1.89692 D103 -0.72732 0.00000 0.00000 0.01662 0.01623 -0.71108 D104 2.42454 0.00000 0.00000 0.01393 0.01350 2.43805 D105 -2.64284 0.00000 0.00000 -0.01090 -0.01082 -2.65366 D106 -0.10212 0.00000 0.00000 -0.06791 -0.06794 -0.17006 D107 -0.00022 0.00000 0.00000 -0.02488 -0.02488 -0.02510 D108 2.54050 0.00000 0.00000 -0.08189 -0.08200 2.45850 D109 2.22027 0.00000 0.00000 -0.02830 -0.02831 2.19196 D110 -1.52220 0.00000 0.00000 -0.08531 -0.08543 -1.60763 D111 -2.00260 0.00000 0.00000 -0.03582 -0.03580 -2.03840 D112 0.53812 0.00000 0.00000 -0.09282 -0.09292 0.44520 D113 -0.00925 0.00000 0.00000 0.00642 0.00651 -0.00274 D114 3.12438 0.00000 0.00000 0.00610 0.00620 3.13058 D115 0.00932 0.00000 0.00000 -0.00318 -0.00327 0.00605 D116 -3.12415 0.00000 0.00000 -0.00527 -0.00540 -3.12955 D117 -0.00018 0.00000 0.00000 0.02678 0.02677 0.02658 D118 0.82530 0.00000 0.00000 0.01856 0.01855 0.84384 D119 -2.09134 0.00000 0.00000 0.03535 0.03516 -2.05618 D120 2.16106 0.00000 0.00000 0.03064 0.03056 2.19161 D121 -0.82537 0.00000 0.00000 0.02106 0.02104 -0.80432 D122 0.00011 0.00000 0.00000 0.01285 0.01282 0.01294 D123 -2.91652 0.00000 0.00000 0.02964 0.02944 -2.88708 D124 1.33588 0.00000 0.00000 0.02493 0.02483 1.36071 D125 2.09069 0.00000 0.00000 0.02587 0.02596 2.11665 D126 2.91617 0.00000 0.00000 0.01766 0.01774 2.93391 D127 -0.00047 0.00000 0.00000 0.03445 0.03436 0.03389 D128 -2.03126 0.00000 0.00000 0.02974 0.02976 -2.00150 D129 -2.16144 0.00000 0.00000 0.02516 0.02521 -2.13623 D130 -1.33597 0.00000 0.00000 0.01695 0.01699 -1.31897 D131 2.03058 0.00000 0.00000 0.03374 0.03361 2.06419 D132 -0.00020 0.00000 0.00000 0.02903 0.02900 0.02880 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.056054 0.001800 NO RMS Displacement 0.013886 0.001200 NO Predicted change in Energy=-1.978326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033699 0.737041 -0.370484 2 1 0 1.471955 1.285730 -1.217965 3 6 0 1.091876 -0.658656 -0.327933 4 1 0 1.579589 -1.219398 -1.139785 5 6 0 0.346441 -1.319870 0.645482 6 1 0 0.228625 -2.415042 0.600772 7 6 0 0.238841 1.391587 0.567431 8 1 0 0.024344 2.466803 0.454671 9 6 0 -1.597848 -0.772684 -0.119194 10 1 0 -2.043926 -1.431334 0.630925 11 6 0 -1.664379 0.632394 -0.136375 12 1 0 -2.159911 1.262318 0.606622 13 6 0 -1.473909 -1.218951 -1.535121 14 6 0 -1.589320 1.056951 -1.562241 15 8 0 -1.615393 2.133441 -2.139177 16 8 0 -1.388973 -2.300335 -2.092547 17 8 0 -1.470163 -0.086925 -2.374927 18 6 0 0.139754 -0.691214 1.981920 19 1 0 0.991188 -1.015940 2.643612 20 1 0 -0.797767 -1.088574 2.452627 21 6 0 0.099484 0.830188 1.941703 22 1 0 0.952937 1.235545 2.554970 23 1 0 -0.844389 1.204840 2.418903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100615 0.000000 3 C 1.397557 2.171924 0.000000 4 H 2.171975 2.508657 1.100636 0.000000 5 C 2.394868 3.395345 1.392987 2.172079 0.000000 6 H 3.395160 4.306900 2.166238 2.506832 1.102398 7 C 1.392808 2.172422 2.394335 3.395502 2.714713 8 H 2.166046 2.507634 3.394200 4.306873 3.805135 9 C 3.044249 3.855912 2.700220 3.367085 2.159723 10 H 3.895696 4.812718 3.368931 4.038588 2.393009 11 C 2.710237 3.381313 3.049664 3.867725 2.909645 12 H 3.380798 4.064495 3.890714 4.815881 3.598751 13 C 3.386796 3.879708 2.890414 3.078984 2.842340 14 C 2.898768 3.089057 3.414035 3.924566 3.777630 15 O 3.477915 3.331511 4.290188 4.737955 4.850616 16 O 4.249764 4.670082 3.458842 3.299779 3.386707 17 O 3.311501 3.446564 3.328830 3.479807 3.734043 18 C 2.893588 3.990280 2.498603 3.478095 1.491305 19 H 3.487050 4.521127 2.994639 3.834280 2.121460 20 H 3.828458 4.925667 3.389261 4.309798 2.151390 21 C 2.495524 3.474867 2.890111 3.985860 2.522682 22 H 2.968722 3.808797 3.452308 4.480028 3.247172 23 H 3.395103 4.312633 3.842765 4.941342 3.307152 6 7 8 9 10 6 H 0.000000 7 C 3.806789 0.000000 8 H 4.888302 1.102186 0.000000 9 C 2.559628 2.920437 3.668121 0.000000 10 H 2.476506 3.630970 4.416365 1.093382 0.000000 11 C 3.662475 2.166556 2.562455 1.406758 2.234229 12 H 4.384988 2.402553 2.498968 2.232478 2.696258 13 C 2.981829 3.764193 4.448463 1.489753 2.249841 14 C 4.476415 2.826599 2.942708 2.330241 3.347866 15 O 5.621070 3.363668 3.086732 3.539237 4.534835 16 O 3.143844 4.832759 5.586716 2.504290 2.932819 17 O 4.142560 3.710009 4.094106 2.361123 3.342423 18 C 2.210667 2.519654 3.509827 2.727742 2.672344 19 H 2.590788 3.266915 4.225606 3.794124 3.665430 20 H 2.498473 3.283248 4.160337 2.711859 2.233605 21 C 3.513729 1.491044 2.212560 3.114070 3.380359 22 H 4.203606 2.117685 2.605674 4.206024 4.449200 23 H 4.190526 2.153186 2.491075 3.304579 3.403699 11 12 13 14 15 11 C 0.000000 12 H 1.092886 0.000000 13 C 2.328143 3.348785 0.000000 14 C 1.489623 2.252048 2.278988 0.000000 15 O 2.503349 2.931684 3.409315 1.221624 0.000000 16 O 3.536009 4.535676 1.219561 3.404810 4.439798 17 O 2.359291 3.344525 1.409529 1.408229 2.237564 18 C 3.081235 3.316051 3.905380 4.313566 5.295532 19 H 4.182986 4.389671 4.855896 5.352111 6.291894 20 H 3.227333 3.284793 4.046764 4.620498 5.668735 21 C 2.732901 2.659708 4.331610 3.896294 4.614419 22 H 3.802298 3.672411 5.351914 4.842148 5.425639 23 H 2.743998 2.240148 4.680317 4.052937 4.715171 16 17 18 19 20 16 O 0.000000 17 O 2.232827 0.000000 18 C 4.639780 4.683921 0.000000 19 H 5.453993 5.666308 1.126154 0.000000 20 H 4.740938 4.976012 1.121786 1.800586 0.000000 21 C 5.318915 4.683822 1.522466 2.167025 2.178933 22 H 6.291773 5.650153 2.168422 2.253553 2.911523 23 H 5.738990 5.004104 2.180485 2.889931 2.294136 21 22 23 21 C 0.000000 22 H 1.126406 0.000000 23 H 1.122043 1.802731 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 -0.841626 0.671393 1.445994 2 1 0 -0.337587 1.209879 2.262896 3 6 0 -0.853509 -0.725941 1.424043 4 1 0 -0.362056 -1.298378 2.225410 5 6 0 -1.313131 -1.363006 0.273691 6 1 0 -1.174580 -2.449899 0.152245 7 6 0 -1.296716 1.351282 0.318804 8 1 0 -1.135014 2.437671 0.227002 9 6 0 0.281486 -0.705370 -1.025968 10 1 0 -0.129614 -1.351766 -1.806130 11 6 0 0.274963 0.701371 -1.023360 12 1 0 -0.155290 1.344348 -1.795282 13 6 0 1.472816 -1.135607 -0.241753 14 6 0 1.465363 1.143366 -0.244537 15 8 0 1.939817 2.228509 0.055003 16 8 0 1.958974 -2.211237 0.064843 17 8 0 2.159804 0.007501 0.214451 18 6 0 -2.401770 -0.745186 -0.536961 19 1 0 -3.381799 -1.123175 -0.130893 20 1 0 -2.339430 -1.101227 -1.598918 21 6 0 -2.405491 0.776721 -0.495880 22 1 0 -3.372323 1.128413 -0.037251 23 1 0 -2.375368 1.191815 -1.537883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583147 0.8569868 0.6501773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.5455367904 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=895364. SCF Done: E(RAM1) = -0.514684303966E-01 A.U. after 18 cycles Convg = 0.7973D-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 -0.000175546 0.000115203 0.000156009 2 1 -0.000018515 -0.000000056 -0.000000280 3 6 -0.000130790 -0.000173832 0.000159411 4 1 0.000024411 0.000004429 0.000014169 5 6 0.000504073 0.000304355 0.000356550 6 1 0.000035837 0.000040341 -0.000117779 7 6 0.000083161 -0.000144969 0.000209133 8 1 0.000041011 0.000063745 0.000002688 9 6 -0.000445509 -0.001306657 -0.000062080 10 1 0.000103783 0.000124964 -0.000054720 11 6 -0.000466003 0.001480005 -0.000110373 12 1 0.000064107 0.000155922 -0.000092086 13 6 -0.000138838 0.001522623 0.000433446 14 6 0.000147491 0.001880220 -0.000005296 15 8 -0.000023207 -0.002232250 0.000696905 16 8 0.000059845 -0.001894599 -0.000622882 17 8 0.000134482 0.000393515 -0.000080227 18 6 0.000466881 -0.000353663 -0.000256104 19 1 -0.000015532 -0.000254448 -0.000011970 20 1 -0.000362853 -0.000036756 0.000138920 21 6 0.000431320 0.000382105 -0.001025997 22 1 -0.000292436 0.000126227 0.000283362 23 1 -0.000027173 -0.000196422 -0.000010799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232250 RMS 0.000577980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002295680 RMS 0.000230874 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 40 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 Eigenvalues --- -0.07220 0.00038 0.00176 0.00208 0.00389 Eigenvalues --- 0.00575 0.00775 0.00906 0.01008 0.01127 Eigenvalues --- 0.01225 0.01418 0.01468 0.01580 0.01829 Eigenvalues --- 0.01873 0.02013 0.02060 0.02157 0.02232 Eigenvalues --- 0.02686 0.02878 0.02935 0.03256 0.03583 Eigenvalues --- 0.04597 0.04821 0.05028 0.05106 0.05480 Eigenvalues --- 0.06077 0.06850 0.08339 0.09501 0.11159 Eigenvalues --- 0.11455 0.11538 0.11771 0.12106 0.15877 Eigenvalues --- 0.19380 0.20603 0.22949 0.24291 0.25646 Eigenvalues --- 0.28256 0.28643 0.29209 0.29924 0.31484 Eigenvalues --- 0.35132 0.35509 0.35829 0.36249 0.39888 Eigenvalues --- 0.41342 0.41585 0.49420 0.54826 0.55733 Eigenvalues --- 0.61085 0.95953 0.980801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R22 1 0.43331 0.42368 0.28495 0.22861 0.14658 R30 R17 D24 D7 D16 1 0.14572 0.14500 0.13221 -0.12286 0.12026 RFO step: Lambda0=8.520618667D-07 Lambda=-6.85487482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01207544 RMS(Int)= 0.00016327 Iteration 2 RMS(Cart)= 0.00013729 RMS(Int)= 0.00007063 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07986 -0.00001 0.00000 0.00002 0.00002 2.07988 R2 2.64100 0.00015 0.00000 -0.00063 -0.00061 2.64039 R3 2.63203 -0.00019 0.00000 0.00045 0.00045 2.63248 R4 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R5 2.63236 -0.00020 0.00000 0.00010 0.00010 2.63247 R6 2.08323 0.00005 0.00000 -0.00008 -0.00006 2.08317 R7 4.08128 0.00019 0.00000 0.00467 0.00470 4.08599 R8 2.81816 -0.00034 0.00000 -0.00151 -0.00142 2.81673 R9 4.83700 -0.00001 0.00000 0.00225 0.00229 4.83929 R10 2.08283 0.00007 0.00000 0.00030 0.00032 2.08315 R11 4.09420 0.00004 0.00000 -0.00760 -0.00759 4.08661 R12 2.81767 -0.00031 0.00000 -0.00105 -0.00099 2.81667 R13 4.84234 -0.00002 0.00000 -0.00323 -0.00320 4.83914 R14 2.06619 -0.00013 0.00000 -0.00085 -0.00082 2.06537 R15 2.65839 0.00091 0.00000 0.00350 0.00331 2.66169 R16 2.81523 0.00007 0.00000 -0.00093 -0.00093 2.81430 R17 5.15469 0.00007 0.00000 -0.00034 -0.00043 5.15425 R18 5.12467 0.00004 0.00000 0.01311 0.01301 5.13768 R19 4.25158 -0.00004 0.00000 0.00120 0.00115 4.25274 R20 2.06526 0.00000 0.00000 0.00005 0.00005 2.06531 R21 2.81498 -0.00054 0.00000 -0.00083 -0.00084 2.81414 R22 5.16443 -0.00007 0.00000 -0.00845 -0.00857 5.15587 R23 5.18540 -0.00010 0.00000 -0.03709 -0.03714 5.14827 R24 2.30464 0.00197 0.00000 0.00191 0.00191 2.30655 R25 2.66362 0.00024 0.00000 -0.00118 -0.00112 2.66250 R26 2.30854 -0.00230 0.00000 -0.00201 -0.00201 2.30653 R27 2.66117 0.00014 0.00000 0.00137 0.00144 2.66261 R28 2.12812 0.00005 0.00000 -0.00010 -0.00010 2.12803 R29 2.11987 0.00031 0.00000 0.00116 0.00127 2.12114 R30 2.87704 0.00057 0.00000 0.00085 0.00096 2.87801 R31 2.12860 -0.00002 0.00000 -0.00051 -0.00051 2.12809 R32 2.12035 0.00007 0.00000 0.00043 0.00066 2.12102 A1 2.09987 -0.00003 0.00000 0.00025 0.00027 2.10014 A2 2.10771 -0.00005 0.00000 -0.00049 -0.00047 2.10724 A3 2.06301 0.00008 0.00000 0.00023 0.00019 2.06320 A4 2.09992 -0.00003 0.00000 0.00016 0.00018 2.10010 A5 2.06354 0.00004 0.00000 -0.00014 -0.00018 2.06335 A6 2.10685 -0.00001 0.00000 0.00022 0.00024 2.10708 A7 2.09487 -0.00002 0.00000 -0.00101 -0.00103 2.09384 A8 1.68512 0.00003 0.00000 0.00307 0.00311 1.68822 A9 2.09474 0.00000 0.00000 -0.00135 -0.00131 2.09343 A10 2.02675 0.00003 0.00000 0.00214 0.00213 2.02888 A11 2.09511 0.00002 0.00000 -0.00106 -0.00109 2.09402 A12 1.68896 0.00003 0.00000 -0.00015 -0.00012 1.68885 A13 2.09100 -0.00010 0.00000 0.00152 0.00157 2.09257 A14 2.03019 0.00007 0.00000 -0.00091 -0.00092 2.02927 A15 1.54255 0.00004 0.00000 0.00387 0.00387 1.54642 A16 1.87544 -0.00013 0.00000 0.00183 0.00173 1.87717 A17 1.75761 0.00007 0.00000 -0.01060 -0.01051 1.74710 A18 0.88809 0.00000 0.00000 -0.00216 -0.00211 0.88598 A19 1.27827 0.00007 0.00000 0.01024 0.01028 1.28855 A20 2.31591 -0.00011 0.00000 0.00174 0.00154 2.31746 A21 1.58656 0.00002 0.00000 -0.01602 -0.01596 1.57060 A22 0.86051 -0.00006 0.00000 0.00014 0.00017 0.86068 A23 0.98601 0.00001 0.00000 -0.00255 -0.00251 0.98350 A24 2.20280 -0.00001 0.00000 -0.00109 -0.00110 2.20170 A25 2.10081 0.00001 0.00000 0.00233 0.00226 2.10307 A26 1.31753 0.00003 0.00000 -0.00525 -0.00525 1.31228 A27 0.92676 -0.00002 0.00000 -0.00875 -0.00864 0.91812 A28 1.86662 0.00002 0.00000 0.00073 0.00079 1.86741 A29 1.58050 -0.00004 0.00000 0.00981 0.00975 1.59025 A30 1.71316 -0.00004 0.00000 0.01731 0.01725 1.73041 A31 2.32960 -0.00001 0.00000 -0.00966 -0.00961 2.31999 A32 2.57164 0.00003 0.00000 -0.01911 -0.01909 2.55254 A33 1.88019 -0.00005 0.00000 -0.00216 -0.00222 1.87797 A34 1.54628 -0.00003 0.00000 0.00069 0.00067 1.54695 A35 1.73839 0.00006 0.00000 0.00593 0.00601 1.74440 A36 0.87874 -0.00002 0.00000 0.00559 0.00565 0.88439 A37 2.31998 -0.00003 0.00000 -0.00159 -0.00173 2.31825 A38 1.29676 -0.00004 0.00000 -0.00599 -0.00597 1.29079 A39 1.55434 0.00006 0.00000 0.01194 0.01200 1.56634 A40 0.85985 -0.00002 0.00000 0.00074 0.00076 0.86061 A41 0.97511 0.00002 0.00000 0.00654 0.00660 0.98171 A42 2.20042 0.00009 0.00000 0.00117 0.00119 2.20161 A43 1.86918 -0.00008 0.00000 -0.00169 -0.00163 1.86755 A44 1.60328 -0.00002 0.00000 -0.00995 -0.00997 1.59330 A45 1.75469 -0.00005 0.00000 -0.01855 -0.01863 1.73606 A46 2.10519 0.00000 0.00000 -0.00150 -0.00159 2.10360 A47 1.30153 0.00005 0.00000 0.00901 0.00899 1.31052 A48 0.90480 0.00005 0.00000 0.01070 0.01086 0.91566 A49 2.31135 -0.00001 0.00000 0.00594 0.00597 2.31732 A50 2.52673 0.00009 0.00000 0.01957 0.01958 2.54631 A51 2.35439 -0.00024 0.00000 -0.00243 -0.00239 2.35200 A52 1.90278 -0.00025 0.00000 0.00004 -0.00005 1.90273 A53 2.02597 0.00049 0.00000 0.00240 0.00244 2.02841 A54 2.34918 0.00044 0.00000 0.00289 0.00292 2.35210 A55 1.90197 0.00011 0.00000 0.00078 0.00071 1.90268 A56 2.03201 -0.00055 0.00000 -0.00368 -0.00365 2.02836 A57 1.88420 0.00019 0.00000 0.00014 0.00016 1.88436 A58 1.87571 -0.00010 0.00000 -0.00019 -0.00012 1.87559 A59 1.92041 0.00009 0.00000 0.00073 0.00072 1.92113 A60 1.98367 -0.00007 0.00000 -0.00151 -0.00162 1.98205 A61 2.75339 -0.00009 0.00000 0.00519 0.00519 2.75858 A62 1.56345 0.00000 0.00000 -0.01158 -0.01166 1.55179 A63 1.85790 0.00005 0.00000 -0.00022 -0.00030 1.85761 A64 1.90040 0.00009 0.00000 0.00339 0.00346 1.90386 A65 1.92085 -0.00004 0.00000 -0.00203 -0.00196 1.91889 A66 1.98027 0.00005 0.00000 0.00179 0.00166 1.98192 A67 1.87077 0.00005 0.00000 0.00420 0.00433 1.87510 A68 1.92292 0.00006 0.00000 -0.00135 -0.00138 1.92154 A69 1.53562 0.00007 0.00000 0.01230 0.01222 1.54784 A70 2.76265 0.00007 0.00000 -0.00226 -0.00263 2.76002 A71 1.90201 -0.00011 0.00000 0.00157 0.00160 1.90362 A72 1.92270 -0.00008 0.00000 -0.00381 -0.00370 1.91899 A73 1.86049 0.00003 0.00000 -0.00238 -0.00252 1.85797 D1 0.00387 -0.00001 0.00000 -0.00317 -0.00317 0.00070 D2 -2.96720 -0.00002 0.00000 -0.00474 -0.00471 -2.97191 D3 2.97686 0.00002 0.00000 -0.00327 -0.00330 2.97356 D4 0.00579 0.00000 0.00000 -0.00484 -0.00484 0.00095 D5 0.02273 -0.00001 0.00000 -0.00407 -0.00405 0.01868 D6 1.82435 -0.00005 0.00000 -0.00207 -0.00203 1.82232 D7 -2.72017 0.00000 0.00000 -0.00258 -0.00260 -2.72277 D8 -2.94947 -0.00004 0.00000 -0.00404 -0.00399 -2.95346 D9 -1.14785 -0.00007 0.00000 -0.00204 -0.00198 -1.14982 D10 0.59082 -0.00003 0.00000 -0.00255 -0.00254 0.58827 D11 2.95621 -0.00006 0.00000 -0.00249 -0.00254 2.95367 D12 1.15288 0.00006 0.00000 -0.00283 -0.00290 1.14999 D13 -0.58468 -0.00002 0.00000 -0.00264 -0.00264 -0.58733 D14 -0.01416 -0.00007 0.00000 -0.00406 -0.00408 -0.01824 D15 -1.81748 0.00005 0.00000 -0.00440 -0.00444 -1.82192 D16 2.72813 -0.00003 0.00000 -0.00421 -0.00418 2.72395 D17 3.03001 0.00007 0.00000 0.01805 0.01807 3.04808 D18 -1.02551 0.00004 0.00000 0.01871 0.01872 -1.00679 D19 0.92477 0.00005 0.00000 0.01573 0.01581 0.94059 D20 -2.53228 -0.00002 0.00000 -0.00217 -0.00219 -2.53446 D21 -1.56193 -0.00002 0.00000 0.01354 0.01347 -1.54846 D22 2.70515 -0.00007 0.00000 0.01351 0.01351 2.71866 D23 0.54210 -0.00003 0.00000 0.01673 0.01673 0.55882 D24 1.19538 0.00001 0.00000 0.01273 0.01271 1.20809 D25 -0.82073 -0.00003 0.00000 0.01271 0.01275 -0.80797 D26 -2.98378 0.00000 0.00000 0.01593 0.01597 -2.96781 D27 0.98359 -0.00006 0.00000 0.01772 0.01771 1.00130 D28 -3.07206 0.00001 0.00000 0.01877 0.01876 -3.05329 D29 -0.96309 0.00001 0.00000 0.01779 0.01771 -0.94538 D30 2.53880 -0.00009 0.00000 -0.00348 -0.00348 2.53531 D31 -0.58228 0.00003 0.00000 0.01664 0.01665 -0.56562 D32 1.51826 -0.00005 0.00000 0.02258 0.02267 1.54093 D33 -2.74719 0.00005 0.00000 0.02138 0.02137 -2.72582 D34 2.94365 0.00005 0.00000 0.01814 0.01811 2.96176 D35 -1.23900 -0.00003 0.00000 0.02407 0.02413 -1.21487 D36 0.77874 0.00007 0.00000 0.02288 0.02283 0.80157 D37 0.02394 0.00000 0.00000 -0.02075 -0.02075 0.00319 D38 0.04367 0.00003 0.00000 -0.03068 -0.03065 0.01302 D39 -1.74928 0.00003 0.00000 -0.02048 -0.02040 -1.76968 D40 1.88013 0.00001 0.00000 -0.01567 -0.01558 1.86455 D41 -0.48909 0.00006 0.00000 -0.01693 -0.01692 -0.50601 D42 -0.87561 0.00003 0.00000 -0.02183 -0.02178 -0.89739 D43 0.02836 -0.00005 0.00000 -0.03193 -0.03195 -0.00359 D44 0.04809 -0.00002 0.00000 -0.04186 -0.04185 0.00624 D45 -1.74486 -0.00001 0.00000 -0.03165 -0.03160 -1.77646 D46 1.88455 -0.00003 0.00000 -0.02685 -0.02678 1.85777 D47 -0.48467 0.00002 0.00000 -0.02810 -0.02812 -0.51279 D48 -0.87119 -0.00001 0.00000 -0.03301 -0.03298 -0.90417 D49 1.78949 -0.00006 0.00000 -0.01467 -0.01474 1.77475 D50 1.80923 -0.00003 0.00000 -0.02459 -0.02464 1.78459 D51 0.01628 -0.00002 0.00000 -0.01439 -0.01439 0.00189 D52 -2.63750 -0.00004 0.00000 -0.00959 -0.00957 -2.64707 D53 1.27647 0.00001 0.00000 -0.01084 -0.01091 1.26556 D54 0.88994 -0.00002 0.00000 -0.01574 -0.01577 0.87417 D55 -1.85088 -0.00003 0.00000 -0.00987 -0.00995 -1.86084 D56 -1.83114 0.00000 0.00000 -0.01979 -0.01986 -1.85100 D57 2.65909 0.00000 0.00000 -0.00959 -0.00961 2.64948 D58 0.00531 -0.00002 0.00000 -0.00479 -0.00478 0.00053 D59 -2.36391 0.00003 0.00000 -0.00604 -0.00612 -2.37003 D60 -2.75043 0.00000 0.00000 -0.01094 -0.01098 -2.76141 D61 0.52702 -0.00006 0.00000 -0.01580 -0.01581 0.51121 D62 0.54676 -0.00003 0.00000 -0.02573 -0.02572 0.52105 D63 -1.24619 -0.00003 0.00000 -0.01552 -0.01546 -1.26165 D64 2.38322 -0.00004 0.00000 -0.01072 -0.01064 2.37258 D65 0.01400 0.00000 0.00000 -0.01197 -0.01198 0.00202 D66 -0.37253 -0.00003 0.00000 -0.01688 -0.01684 -0.38937 D67 0.92212 0.00000 0.00000 -0.01816 -0.01820 0.90391 D68 0.94185 0.00003 0.00000 -0.02809 -0.02810 0.91375 D69 -0.85110 0.00003 0.00000 -0.01789 -0.01785 -0.86895 D70 2.77831 0.00001 0.00000 -0.01308 -0.01303 2.76528 D71 0.40909 0.00006 0.00000 -0.01434 -0.01437 0.39472 D72 0.02257 0.00003 0.00000 -0.01924 -0.01923 0.00334 D73 1.19322 0.00009 0.00000 0.00873 0.00872 1.20194 D74 -1.95885 0.00011 0.00000 0.00903 0.00902 -1.94983 D75 0.78467 0.00008 0.00000 0.01174 0.01174 0.79641 D76 -2.36741 0.00011 0.00000 0.01204 0.01205 -2.35536 D77 -0.45508 -0.00001 0.00000 0.00999 0.00996 -0.44512 D78 2.67602 0.00002 0.00000 0.01029 0.01027 2.68629 D79 -3.13289 -0.00002 0.00000 0.00667 0.00662 -3.12628 D80 -0.00179 0.00000 0.00000 0.00697 0.00693 0.00514 D81 1.27171 0.00003 0.00000 -0.00295 -0.00293 1.26878 D82 -1.88037 0.00005 0.00000 -0.00265 -0.00262 -1.88300 D83 0.73082 -0.00004 0.00000 -0.00286 -0.00273 0.72810 D84 -2.42126 -0.00002 0.00000 -0.00256 -0.00242 -2.42368 D85 0.07156 -0.00010 0.00000 0.02368 0.02368 0.09524 D86 2.63437 -0.00007 0.00000 0.00693 0.00686 2.64123 D87 1.47124 -0.00003 0.00000 0.04157 0.04163 1.51287 D88 -2.24913 0.00000 0.00000 0.02482 0.02480 -2.22433 D89 -2.58793 -0.00003 0.00000 0.03827 0.03833 -2.54960 D90 -0.02512 0.00000 0.00000 0.02152 0.02151 -0.00361 D91 -0.59363 -0.00006 0.00000 0.04534 0.04533 -0.54830 D92 1.96918 -0.00003 0.00000 0.02859 0.02851 1.99769 D93 -1.20101 -0.00002 0.00000 -0.00188 -0.00183 -1.20284 D94 1.94812 -0.00002 0.00000 0.00062 0.00064 1.94876 D95 -0.79950 0.00000 0.00000 0.00142 0.00142 -0.79807 D96 2.34963 0.00000 0.00000 0.00392 0.00389 2.35353 D97 3.12685 0.00003 0.00000 -0.00137 -0.00131 3.12555 D98 -0.00720 0.00003 0.00000 0.00113 0.00116 -0.00604 D99 0.44108 -0.00002 0.00000 0.00221 0.00226 0.44334 D100 -2.69297 -0.00002 0.00000 0.00471 0.00472 -2.68825 D101 -1.25221 -0.00009 0.00000 -0.01428 -0.01423 -1.26644 D102 1.89692 -0.00009 0.00000 -0.01178 -0.01176 1.88516 D103 -0.71108 -0.00012 0.00000 -0.01475 -0.01504 -0.72612 D104 2.43805 -0.00012 0.00000 -0.01225 -0.01257 2.42548 D105 -2.65366 -0.00001 0.00000 0.00883 0.00888 -2.64478 D106 -0.17006 0.00002 0.00000 0.05813 0.05812 -0.11195 D107 -0.02510 0.00000 0.00000 0.02149 0.02149 -0.00361 D108 2.45850 0.00003 0.00000 0.07080 0.07072 2.52922 D109 2.19196 0.00009 0.00000 0.02440 0.02439 2.21635 D110 -1.60763 0.00012 0.00000 0.07371 0.07362 -1.53401 D111 -2.03840 0.00014 0.00000 0.03133 0.03133 -2.00707 D112 0.44520 0.00017 0.00000 0.08064 0.08057 0.52576 D113 -0.00274 0.00002 0.00000 -0.00625 -0.00618 -0.00892 D114 3.13058 0.00003 0.00000 -0.00604 -0.00597 3.12461 D115 0.00605 -0.00003 0.00000 0.00327 0.00320 0.00925 D116 -3.12955 -0.00003 0.00000 0.00523 0.00513 -3.12442 D117 0.02658 0.00003 0.00000 -0.02203 -0.02205 0.00454 D118 0.84384 0.00008 0.00000 -0.01537 -0.01539 0.82845 D119 -2.05618 0.00002 0.00000 -0.02956 -0.02970 -2.08588 D120 2.19161 0.00009 0.00000 -0.02543 -0.02550 2.16612 D121 -0.80432 -0.00004 0.00000 -0.01771 -0.01773 -0.82205 D122 0.01294 0.00001 0.00000 -0.01105 -0.01107 0.00187 D123 -2.88708 -0.00006 0.00000 -0.02524 -0.02538 -2.91247 D124 1.36071 0.00002 0.00000 -0.02111 -0.02118 1.33953 D125 2.11665 -0.00009 0.00000 -0.02087 -0.02082 2.09583 D126 2.93391 -0.00004 0.00000 -0.01421 -0.01416 2.91975 D127 0.03389 -0.00010 0.00000 -0.02840 -0.02848 0.00542 D128 -2.00150 -0.00003 0.00000 -0.02427 -0.02427 -2.02577 D129 -2.13623 0.00000 0.00000 -0.02032 -0.02029 -2.15652 D130 -1.31897 0.00005 0.00000 -0.01366 -0.01363 -1.33261 D131 2.06419 -0.00001 0.00000 -0.02785 -0.02795 2.03625 D132 0.02880 0.00006 0.00000 -0.02372 -0.02374 0.00506 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.048619 0.001800 NO RMS Displacement 0.012081 0.001200 NO Predicted change in Energy=-3.610838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034238 0.743494 -0.367605 2 1 0 1.474298 1.297782 -1.210512 3 6 0 1.091472 -0.652167 -0.334220 4 1 0 1.577659 -1.208121 -1.150269 5 6 0 0.348229 -1.318892 0.637187 6 1 0 0.227959 -2.413371 0.583636 7 6 0 0.237875 1.392633 0.573145 8 1 0 0.028102 2.469724 0.467999 9 6 0 -1.602836 -0.762943 -0.110760 10 1 0 -2.048840 -1.410665 0.648234 11 6 0 -1.661207 0.644034 -0.140767 12 1 0 -2.159255 1.284296 0.591675 13 6 0 -1.482701 -1.223811 -1.521814 14 6 0 -1.577925 1.052936 -1.570282 15 8 0 -1.596080 2.120702 -2.161314 16 8 0 -1.410412 -2.313556 -2.066819 17 8 0 -1.463727 -0.100266 -2.371744 18 6 0 0.149914 -0.698787 1.978039 19 1 0 1.011044 -1.019052 2.629187 20 1 0 -0.779491 -1.106594 2.457427 21 6 0 0.091444 0.822652 1.942571 22 1 0 0.927882 1.237761 2.572047 23 1 0 -0.864887 1.180122 2.408849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100627 0.000000 3 C 1.397233 2.171806 0.000000 4 H 2.171790 2.508757 1.100636 0.000000 5 C 2.394505 3.395439 1.393041 2.172272 0.000000 6 H 3.394222 4.306389 2.165630 2.506141 1.102368 7 C 1.393048 2.172365 2.394398 3.395452 2.714525 8 H 2.165736 2.506457 3.394188 4.306560 3.805879 9 C 3.047865 3.863262 2.705827 3.375546 2.162212 10 H 3.895857 4.816962 3.376698 4.053039 2.398850 11 C 2.706801 3.376852 3.048738 3.865207 2.914812 12 H 3.378029 4.055954 3.895432 4.817783 3.614711 13 C 3.396685 3.898613 2.891975 3.082871 2.832424 14 C 2.892331 3.083091 3.400133 3.904676 3.769424 15 O 3.468813 3.317897 4.272002 4.709128 4.841771 16 O 4.267224 4.700700 3.467209 3.315211 3.375474 17 O 3.311848 3.454706 3.314384 3.459678 3.717782 18 C 2.892101 3.988375 2.497048 3.476232 1.490551 19 H 3.476761 4.508394 2.987115 3.826368 2.120682 20 H 3.833176 4.930959 3.391209 4.310677 2.151766 21 C 2.496405 3.475624 2.891180 3.987296 2.521146 22 H 2.982812 3.822293 3.470588 4.501132 3.258245 23 H 3.392051 4.311079 3.835238 4.933260 3.294770 6 7 8 9 10 6 H 0.000000 7 C 3.806031 0.000000 8 H 4.888551 1.102355 0.000000 9 C 2.560841 2.915896 3.666750 0.000000 10 H 2.488655 3.618450 4.404951 1.092948 0.000000 11 C 3.666256 2.162541 2.560763 1.408507 2.234854 12 H 4.401317 2.399648 2.490996 2.234772 2.697815 13 C 2.962149 3.767626 4.459157 1.489263 2.250452 14 C 4.462719 2.829629 2.956552 2.329859 3.348568 15 O 5.605326 3.372053 3.110156 3.538393 4.535317 16 O 3.117553 4.839638 5.601285 2.503517 2.931606 17 O 4.116616 3.714373 4.110297 2.360199 3.343616 18 C 2.211391 2.521012 3.512053 2.727513 2.666396 19 H 2.596465 3.262104 4.220008 3.795428 3.666119 20 H 2.496741 3.291153 4.171340 2.718746 2.230894 21 C 3.512433 1.490519 2.211610 3.098526 3.353181 22 H 4.215974 2.120308 2.598914 4.195808 4.424488 23 H 4.175992 2.151989 2.495476 3.266267 3.348684 11 12 13 14 15 11 C 0.000000 12 H 1.092913 0.000000 13 C 2.329807 3.348904 0.000000 14 C 1.489177 2.250673 2.279253 0.000000 15 O 2.503477 2.931840 3.406990 1.220562 0.000000 16 O 3.538349 4.535735 1.220574 3.407034 4.439149 17 O 2.360135 3.344043 1.408934 1.408992 2.234836 18 C 3.093973 3.344679 3.897441 4.317932 5.303984 19 H 4.192783 4.416748 4.846803 5.350835 6.293175 20 H 3.254648 3.331836 4.042598 4.639343 5.693419 21 C 2.728367 2.665272 4.320636 3.896146 4.623261 22 H 3.796743 3.668031 5.350696 4.844804 5.436421 23 H 2.724346 2.233464 4.648730 4.044513 4.722894 16 17 18 19 20 16 O 0.000000 17 O 2.234832 0.000000 18 C 4.626335 4.677892 0.000000 19 H 5.439823 5.654907 1.126104 0.000000 20 H 4.724788 4.980138 1.122458 1.800883 0.000000 21 C 5.307220 4.677996 1.522975 2.170018 2.178438 22 H 6.292739 5.652538 2.169862 2.259068 2.902457 23 H 5.703945 4.985185 2.178466 2.898971 2.288825 21 22 23 21 C 0.000000 22 H 1.126138 0.000000 23 H 1.122394 1.801104 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 -0.845142 0.695416 1.437195 2 1 0 -0.347007 1.249141 2.247521 3 6 0 -0.846929 -0.701813 1.434750 4 1 0 -0.350769 -1.259610 2.243507 5 6 0 -1.304649 -1.357975 0.294352 6 1 0 -1.155916 -2.445022 0.187472 7 6 0 -1.302301 1.356544 0.299434 8 1 0 -1.150874 2.443519 0.195793 9 6 0 0.277859 -0.704572 -1.026214 10 1 0 -0.140516 -1.349539 -1.803077 11 6 0 0.276808 0.703934 -1.026121 12 1 0 -0.144008 1.348274 -1.802136 13 6 0 1.467704 -1.139021 -0.242999 14 6 0 1.466302 1.140232 -0.243563 15 8 0 1.948186 2.220521 0.057326 16 8 0 1.950732 -2.218627 0.058558 17 8 0 2.154979 0.001107 0.218366 18 6 0 -2.401429 -0.759655 -0.518562 19 1 0 -3.376821 -1.129887 -0.094712 20 1 0 -2.349554 -1.138608 -1.573842 21 6 0 -2.402203 0.763309 -0.512931 22 1 0 -3.375762 1.129139 -0.081033 23 1 0 -2.356052 1.150193 -1.565528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578262 0.8580908 0.6509403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6220696127 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=895364. SCF Done: E(RAM1) = -0.515044143604E-01 A.U. after 14 cycles Convg = 0.6434D-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 0.000009778 0.000004591 -0.000007056 2 1 0.000000122 0.000000762 -0.000000912 3 6 0.000010320 -0.000004782 -0.000011039 4 1 0.000000361 -0.000000723 -0.000000604 5 6 -0.000012006 -0.000000208 -0.000000303 6 1 -0.000000835 -0.000002724 -0.000002636 7 6 -0.000012082 -0.000001694 0.000007758 8 1 0.000000741 0.000002983 0.000002343 9 6 -0.000017956 0.000018479 0.000022420 10 1 0.000002174 0.000003207 0.000000112 11 6 0.000017825 -0.000008122 0.000003330 12 1 -0.000003848 0.000005810 -0.000005828 13 6 0.000002080 -0.000019195 -0.000001266 14 6 0.000002851 -0.000029131 0.000000326 15 8 -0.000002760 0.000016951 -0.000006669 16 8 -0.000004727 0.000016361 0.000005876 17 8 0.000003217 0.000006716 -0.000005875 18 6 -0.000005835 -0.000013667 -0.000004707 19 1 0.000006918 0.000012457 -0.000004175 20 1 0.000008056 0.000002509 0.000004297 21 6 0.000021189 -0.000021224 -0.000010556 22 1 -0.000022016 0.000013625 0.000021602 23 1 -0.000003568 -0.000002981 -0.000006440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029131 RMS 0.000010223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018100 RMS 0.000002958 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Eigenvalues --- -0.07204 0.00034 0.00167 0.00297 0.00391 Eigenvalues --- 0.00576 0.00765 0.00908 0.01005 0.01129 Eigenvalues --- 0.01227 0.01417 0.01469 0.01583 0.01827 Eigenvalues --- 0.01873 0.02013 0.02059 0.02154 0.02229 Eigenvalues --- 0.02686 0.02879 0.02941 0.03253 0.03586 Eigenvalues --- 0.04617 0.04823 0.05023 0.05096 0.05480 Eigenvalues --- 0.06083 0.06838 0.08350 0.09501 0.11161 Eigenvalues --- 0.11455 0.11540 0.11777 0.12116 0.15896 Eigenvalues --- 0.19397 0.20609 0.22956 0.24313 0.25660 Eigenvalues --- 0.28257 0.28648 0.29212 0.29933 0.31500 Eigenvalues --- 0.35137 0.35518 0.35829 0.36289 0.39891 Eigenvalues --- 0.41342 0.41586 0.49446 0.54834 0.55780 Eigenvalues --- 0.61098 0.95966 0.982281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R17 1 0.43229 0.42325 0.28523 0.22903 0.14645 R30 R22 D24 D7 D16 1 0.14504 0.14461 0.13089 -0.12306 0.11974 RFO step: Lambda0=2.989993947D-10 Lambda=-9.41694074D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230955 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R2 2.64039 0.00001 0.00000 0.00003 0.00003 2.64042 R3 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R4 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07988 R5 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R6 2.08317 0.00000 0.00000 -0.00002 -0.00002 2.08316 R7 4.08599 0.00000 0.00000 0.00037 0.00037 4.08636 R8 2.81673 0.00000 0.00000 -0.00001 -0.00001 2.81673 R9 4.83929 0.00000 0.00000 -0.00002 -0.00002 4.83927 R10 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R11 4.08661 0.00000 0.00000 -0.00022 -0.00022 4.08639 R12 2.81667 0.00000 0.00000 0.00009 0.00009 2.81677 R13 4.83914 0.00000 0.00000 0.00024 0.00024 4.83938 R14 2.06537 0.00000 0.00000 -0.00004 -0.00004 2.06533 R15 2.66169 -0.00001 0.00000 -0.00023 -0.00024 2.66146 R16 2.81430 0.00000 0.00000 -0.00003 -0.00003 2.81427 R17 5.15425 0.00000 0.00000 0.00031 0.00030 5.15456 R18 5.13768 0.00000 0.00000 0.00493 0.00492 5.14261 R19 4.25274 0.00000 0.00000 0.00021 0.00021 4.25295 R20 2.06531 0.00000 0.00000 0.00005 0.00005 2.06536 R21 2.81414 0.00000 0.00000 0.00019 0.00019 2.81432 R22 5.15587 0.00000 0.00000 -0.00110 -0.00111 5.15476 R23 5.14827 0.00000 0.00000 -0.00660 -0.00660 5.14166 R24 2.30655 -0.00002 0.00000 -0.00009 -0.00009 2.30646 R25 2.66250 0.00000 0.00000 0.00011 0.00012 2.66262 R26 2.30653 0.00002 0.00000 0.00010 0.00010 2.30663 R27 2.66261 -0.00001 0.00000 -0.00013 -0.00013 2.66248 R28 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R29 2.12114 0.00000 0.00000 -0.00010 -0.00009 2.12104 R30 2.87801 0.00000 0.00000 -0.00008 -0.00008 2.87793 R31 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R32 2.12102 0.00000 0.00000 0.00011 0.00011 2.12113 A1 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A2 2.10724 0.00000 0.00000 -0.00009 -0.00009 2.10715 A3 2.06320 0.00000 0.00000 0.00008 0.00008 2.06327 A4 2.10010 0.00000 0.00000 0.00005 0.00005 2.10015 A5 2.06335 0.00000 0.00000 -0.00014 -0.00014 2.06321 A6 2.10708 0.00000 0.00000 0.00012 0.00012 2.10720 A7 2.09384 0.00000 0.00000 0.00011 0.00011 2.09395 A8 1.68822 0.00000 0.00000 0.00060 0.00060 1.68883 A9 2.09343 0.00000 0.00000 -0.00045 -0.00044 2.09299 A10 2.02888 0.00000 0.00000 0.00017 0.00017 2.02905 A11 2.09402 0.00000 0.00000 -0.00013 -0.00013 2.09389 A12 1.68885 0.00000 0.00000 -0.00032 -0.00031 1.68853 A13 2.09257 0.00000 0.00000 0.00060 0.00060 2.09317 A14 2.02927 0.00000 0.00000 -0.00026 -0.00026 2.02900 A15 1.54642 0.00000 0.00000 0.00036 0.00036 1.54678 A16 1.87717 0.00000 0.00000 0.00039 0.00039 1.87756 A17 1.74710 0.00000 0.00000 -0.00174 -0.00174 1.74536 A18 0.88598 0.00000 0.00000 -0.00075 -0.00075 0.88524 A19 1.28855 0.00000 0.00000 0.00139 0.00140 1.28995 A20 2.31746 0.00000 0.00000 0.00038 0.00038 2.31783 A21 1.57060 0.00000 0.00000 -0.00270 -0.00270 1.56790 A22 0.86068 0.00000 0.00000 0.00001 0.00001 0.86069 A23 0.98350 0.00000 0.00000 -0.00092 -0.00092 0.98258 A24 2.20170 0.00000 0.00000 0.00012 0.00012 2.20182 A25 2.10307 0.00000 0.00000 0.00023 0.00023 2.10330 A26 1.31228 0.00000 0.00000 -0.00112 -0.00112 1.31116 A27 0.91812 0.00000 0.00000 -0.00161 -0.00160 0.91651 A28 1.86741 0.00000 0.00000 0.00006 0.00006 1.86747 A29 1.59025 0.00000 0.00000 0.00185 0.00185 1.59209 A30 1.73041 0.00000 0.00000 0.00347 0.00347 1.73388 A31 2.31999 0.00000 0.00000 -0.00160 -0.00160 2.31839 A32 2.55254 0.00000 0.00000 -0.00375 -0.00375 2.54880 A33 1.87797 0.00000 0.00000 -0.00036 -0.00036 1.87761 A34 1.54695 0.00000 0.00000 -0.00041 -0.00041 1.54653 A35 1.74440 0.00000 0.00000 0.00165 0.00165 1.74605 A36 0.88439 0.00000 0.00000 0.00098 0.00098 0.88537 A37 2.31825 0.00000 0.00000 -0.00036 -0.00037 2.31788 A38 1.29079 0.00000 0.00000 -0.00149 -0.00149 1.28930 A39 1.56634 0.00000 0.00000 0.00262 0.00262 1.56896 A40 0.86061 0.00000 0.00000 0.00005 0.00005 0.86066 A41 0.98171 0.00000 0.00000 0.00104 0.00104 0.98276 A42 2.20161 0.00000 0.00000 0.00007 0.00007 2.20168 A43 1.86755 0.00000 0.00000 -0.00004 -0.00003 1.86752 A44 1.59330 0.00000 0.00000 -0.00181 -0.00181 1.59150 A45 1.73606 0.00000 0.00000 -0.00336 -0.00337 1.73269 A46 2.10360 0.00000 0.00000 -0.00040 -0.00041 2.10319 A47 1.31052 0.00000 0.00000 0.00102 0.00102 1.31154 A48 0.91566 0.00000 0.00000 0.00141 0.00142 0.91708 A49 2.31732 0.00000 0.00000 0.00167 0.00167 2.31899 A50 2.54631 0.00000 0.00000 0.00377 0.00377 2.55008 A51 2.35200 0.00000 0.00000 0.00011 0.00011 2.35211 A52 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A53 2.02841 0.00000 0.00000 -0.00011 -0.00011 2.02831 A54 2.35210 -0.00001 0.00000 -0.00021 -0.00021 2.35189 A55 1.90268 0.00000 0.00000 0.00003 0.00003 1.90272 A56 2.02836 0.00000 0.00000 0.00018 0.00018 2.02854 A57 1.88436 -0.00001 0.00000 -0.00007 -0.00007 1.88429 A58 1.87559 0.00000 0.00000 -0.00008 -0.00007 1.87552 A59 1.92113 0.00000 0.00000 0.00019 0.00019 1.92132 A60 1.98205 0.00000 0.00000 0.00002 0.00002 1.98207 A61 2.75858 0.00000 0.00000 0.00111 0.00110 2.75968 A62 1.55179 0.00000 0.00000 -0.00219 -0.00220 1.54959 A63 1.85761 0.00000 0.00000 0.00002 0.00002 1.85763 A64 1.90386 0.00000 0.00000 -0.00017 -0.00016 1.90369 A65 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A66 1.98192 0.00000 0.00000 -0.00003 -0.00003 1.98189 A67 1.87510 0.00000 0.00000 0.00035 0.00035 1.87545 A68 1.92154 0.00000 0.00000 -0.00032 -0.00032 1.92122 A69 1.54784 0.00000 0.00000 0.00217 0.00216 1.55000 A70 2.76002 0.00000 0.00000 -0.00069 -0.00070 2.75932 A71 1.90362 0.00000 0.00000 0.00025 0.00025 1.90387 A72 1.91899 0.00000 0.00000 0.00002 0.00002 1.91901 A73 1.85797 0.00000 0.00000 -0.00027 -0.00028 1.85769 D1 0.00070 0.00000 0.00000 -0.00081 -0.00081 -0.00011 D2 -2.97191 0.00000 0.00000 -0.00102 -0.00102 -2.97293 D3 2.97356 0.00000 0.00000 -0.00103 -0.00103 2.97253 D4 0.00095 0.00000 0.00000 -0.00124 -0.00124 -0.00029 D5 0.01868 0.00000 0.00000 -0.00018 -0.00018 0.01850 D6 1.82232 0.00000 0.00000 -0.00012 -0.00012 1.82220 D7 -2.72277 0.00000 0.00000 -0.00070 -0.00070 -2.72347 D8 -2.95346 0.00000 0.00000 0.00004 0.00004 -2.95343 D9 -1.14982 0.00000 0.00000 0.00009 0.00010 -1.14973 D10 0.58827 0.00000 0.00000 -0.00048 -0.00048 0.58779 D11 2.95367 0.00000 0.00000 0.00008 0.00008 2.95374 D12 1.14999 0.00000 0.00000 -0.00009 -0.00009 1.14989 D13 -0.58733 0.00000 0.00000 -0.00036 -0.00036 -0.58769 D14 -0.01824 0.00000 0.00000 -0.00012 -0.00012 -0.01836 D15 -1.82192 0.00000 0.00000 -0.00029 -0.00029 -1.82221 D16 2.72395 0.00000 0.00000 -0.00056 -0.00056 2.72339 D17 3.04808 0.00000 0.00000 0.00320 0.00320 3.05128 D18 -1.00679 0.00000 0.00000 0.00355 0.00355 -1.00324 D19 0.94059 0.00000 0.00000 0.00303 0.00303 0.94362 D20 -2.53446 0.00000 0.00000 -0.00051 -0.00051 -2.53497 D21 -1.54846 0.00000 0.00000 0.00411 0.00411 -1.54435 D22 2.71866 0.00000 0.00000 0.00403 0.00403 2.72269 D23 0.55882 0.00000 0.00000 0.00386 0.00386 0.56269 D24 1.20809 0.00000 0.00000 0.00368 0.00368 1.21177 D25 -0.80797 0.00000 0.00000 0.00360 0.00360 -0.80437 D26 -2.96781 0.00000 0.00000 0.00343 0.00344 -2.96438 D27 1.00130 0.00000 0.00000 0.00348 0.00348 1.00478 D28 -3.05329 0.00000 0.00000 0.00332 0.00332 -3.04998 D29 -0.94538 0.00000 0.00000 0.00296 0.00295 -0.94242 D30 2.53531 0.00000 0.00000 -0.00038 -0.00038 2.53493 D31 -0.56562 0.00000 0.00000 0.00397 0.00396 -0.56166 D32 1.54093 0.00000 0.00000 0.00450 0.00451 1.54544 D33 -2.72582 0.00000 0.00000 0.00421 0.00421 -2.72161 D34 2.96176 0.00000 0.00000 0.00345 0.00344 2.96521 D35 -1.21487 0.00000 0.00000 0.00399 0.00399 -1.21088 D36 0.80157 0.00000 0.00000 0.00369 0.00369 0.80525 D37 0.00319 0.00000 0.00000 -0.00410 -0.00410 -0.00091 D38 0.01302 0.00000 0.00000 -0.00604 -0.00603 0.00698 D39 -1.76968 0.00000 0.00000 -0.00330 -0.00329 -1.77297 D40 1.86455 0.00000 0.00000 -0.00240 -0.00240 1.86215 D41 -0.50601 0.00000 0.00000 -0.00340 -0.00340 -0.50941 D42 -0.89739 0.00000 0.00000 -0.00422 -0.00422 -0.90161 D43 -0.00359 0.00000 0.00000 -0.00604 -0.00604 -0.00964 D44 0.00624 0.00000 0.00000 -0.00798 -0.00798 -0.00174 D45 -1.77646 0.00000 0.00000 -0.00524 -0.00524 -1.78170 D46 1.85777 0.00000 0.00000 -0.00435 -0.00434 1.85343 D47 -0.51279 0.00000 0.00000 -0.00534 -0.00534 -0.51813 D48 -0.90417 0.00000 0.00000 -0.00617 -0.00616 -0.91033 D49 1.77475 0.00000 0.00000 -0.00324 -0.00324 1.77151 D50 1.78459 0.00000 0.00000 -0.00518 -0.00518 1.77941 D51 0.00189 0.00000 0.00000 -0.00244 -0.00244 -0.00055 D52 -2.64707 0.00000 0.00000 -0.00155 -0.00155 -2.64861 D53 1.26556 0.00000 0.00000 -0.00254 -0.00254 1.26301 D54 0.87417 0.00000 0.00000 -0.00337 -0.00337 0.87081 D55 -1.86084 0.00000 0.00000 -0.00232 -0.00233 -1.86316 D56 -1.85100 0.00000 0.00000 -0.00426 -0.00426 -1.85526 D57 2.64948 0.00000 0.00000 -0.00152 -0.00152 2.64796 D58 0.00053 0.00000 0.00000 -0.00063 -0.00063 -0.00009 D59 -2.37003 0.00000 0.00000 -0.00162 -0.00162 -2.37165 D60 -2.76141 0.00000 0.00000 -0.00245 -0.00245 -2.76386 D61 0.51121 0.00000 0.00000 -0.00322 -0.00322 0.50799 D62 0.52105 0.00000 0.00000 -0.00515 -0.00515 0.51589 D63 -1.26165 0.00000 0.00000 -0.00241 -0.00241 -1.26407 D64 2.37258 0.00000 0.00000 -0.00152 -0.00152 2.37106 D65 0.00202 0.00000 0.00000 -0.00252 -0.00252 -0.00050 D66 -0.38937 0.00000 0.00000 -0.00334 -0.00334 -0.39270 D67 0.90391 0.00000 0.00000 -0.00394 -0.00394 0.89997 D68 0.91375 0.00000 0.00000 -0.00588 -0.00588 0.90787 D69 -0.86895 0.00000 0.00000 -0.00314 -0.00314 -0.87209 D70 2.76528 0.00000 0.00000 -0.00225 -0.00225 2.76304 D71 0.39472 0.00000 0.00000 -0.00324 -0.00324 0.39148 D72 0.00334 0.00000 0.00000 -0.00407 -0.00407 -0.00073 D73 1.20194 0.00000 0.00000 0.00123 0.00123 1.20317 D74 -1.94983 0.00000 0.00000 0.00105 0.00105 -1.94879 D75 0.79641 0.00000 0.00000 0.00172 0.00172 0.79813 D76 -2.35536 0.00000 0.00000 0.00153 0.00153 -2.35383 D77 -0.44512 0.00000 0.00000 0.00180 0.00180 -0.44332 D78 2.68629 0.00000 0.00000 0.00162 0.00162 2.68791 D79 -3.12628 0.00000 0.00000 0.00098 0.00098 -3.12530 D80 0.00514 0.00000 0.00000 0.00080 0.00080 0.00593 D81 1.26878 0.00000 0.00000 -0.00086 -0.00086 1.26792 D82 -1.88300 0.00000 0.00000 -0.00104 -0.00104 -1.88404 D83 0.72810 0.00000 0.00000 -0.00081 -0.00081 0.72729 D84 -2.42368 0.00000 0.00000 -0.00100 -0.00099 -2.42467 D85 0.09524 0.00000 0.00000 0.00838 0.00838 0.10362 D86 2.64123 0.00000 0.00000 0.00200 0.00200 2.64323 D87 1.51287 0.00000 0.00000 0.01115 0.01116 1.52402 D88 -2.22433 0.00000 0.00000 0.00477 0.00477 -2.21956 D89 -2.54960 0.00000 0.00000 0.01089 0.01089 -2.53871 D90 -0.00361 0.00000 0.00000 0.00451 0.00451 0.00089 D91 -0.54830 0.00000 0.00000 0.01217 0.01217 -0.53613 D92 1.99769 0.00000 0.00000 0.00579 0.00578 2.00347 D93 -1.20284 0.00000 0.00000 0.00023 0.00023 -1.20261 D94 1.94876 0.00000 0.00000 0.00052 0.00052 1.94928 D95 -0.79807 0.00000 0.00000 0.00069 0.00069 -0.79738 D96 2.35353 0.00000 0.00000 0.00098 0.00098 2.35451 D97 3.12555 0.00000 0.00000 -0.00003 -0.00003 3.12552 D98 -0.00604 0.00000 0.00000 0.00026 0.00027 -0.00577 D99 0.44334 0.00000 0.00000 0.00065 0.00065 0.44399 D100 -2.68825 0.00000 0.00000 0.00094 0.00094 -2.68730 D101 -1.26644 0.00000 0.00000 -0.00173 -0.00173 -1.26817 D102 1.88516 0.00000 0.00000 -0.00143 -0.00143 1.88373 D103 -0.72612 0.00000 0.00000 -0.00138 -0.00138 -0.72750 D104 2.42548 0.00000 0.00000 -0.00108 -0.00109 2.42439 D105 -2.64478 0.00000 0.00000 0.00214 0.00215 -2.64263 D106 -0.11195 0.00000 0.00000 0.01018 0.01017 -0.10177 D107 -0.00361 0.00000 0.00000 0.00451 0.00451 0.00089 D108 2.52922 0.00001 0.00000 0.01254 0.01254 2.54175 D109 2.21635 0.00000 0.00000 0.00497 0.00497 2.22132 D110 -1.53401 0.00001 0.00000 0.01301 0.01300 -1.52101 D111 -2.00707 0.00000 0.00000 0.00566 0.00566 -2.00140 D112 0.52576 0.00000 0.00000 0.01370 0.01369 0.53946 D113 -0.00892 0.00000 0.00000 -0.00063 -0.00063 -0.00955 D114 3.12461 0.00000 0.00000 -0.00077 -0.00077 3.12385 D115 0.00925 0.00000 0.00000 0.00024 0.00023 0.00949 D116 -3.12442 0.00000 0.00000 0.00047 0.00047 -3.12395 D117 0.00454 0.00000 0.00000 -0.00528 -0.00528 -0.00074 D118 0.82845 0.00000 0.00000 -0.00363 -0.00363 0.82482 D119 -2.08588 0.00000 0.00000 -0.00588 -0.00588 -2.09176 D120 2.16612 0.00000 0.00000 -0.00570 -0.00570 2.16042 D121 -0.82205 0.00000 0.00000 -0.00397 -0.00397 -0.82602 D122 0.00187 0.00000 0.00000 -0.00233 -0.00233 -0.00046 D123 -2.91247 0.00000 0.00000 -0.00457 -0.00458 -2.91704 D124 1.33953 0.00000 0.00000 -0.00440 -0.00440 1.33513 D125 2.09583 0.00000 0.00000 -0.00548 -0.00547 2.09036 D126 2.91975 0.00000 0.00000 -0.00383 -0.00383 2.91592 D127 0.00542 0.00000 0.00000 -0.00607 -0.00607 -0.00066 D128 -2.02577 0.00000 0.00000 -0.00590 -0.00590 -2.03167 D129 -2.15652 0.00000 0.00000 -0.00554 -0.00554 -2.16206 D130 -1.33261 0.00000 0.00000 -0.00390 -0.00390 -1.33650 D131 2.03625 -0.00001 0.00000 -0.00614 -0.00615 2.03010 D132 0.00506 0.00000 0.00000 -0.00597 -0.00597 -0.00091 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-4.707636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034784 0.744561 -0.366663 2 1 0 1.475482 1.299860 -1.208579 3 6 0 1.091294 -0.651195 -0.335331 4 1 0 1.576845 -1.206259 -1.152353 5 6 0 0.348216 -1.318765 0.635637 6 1 0 0.227231 -2.413093 0.580831 7 6 0 0.238180 1.392791 0.574513 8 1 0 0.029117 2.470155 0.470642 9 6 0 -1.603684 -0.761060 -0.109379 10 1 0 -2.049486 -1.406894 0.651308 11 6 0 -1.660424 0.645801 -0.142003 12 1 0 -2.158643 1.288027 0.588643 13 6 0 -1.484486 -1.224797 -1.519556 14 6 0 -1.576174 1.051942 -1.572351 15 8 0 -1.592946 2.118783 -2.165201 16 8 0 -1.414462 -2.315598 -2.062630 17 8 0 -1.463384 -0.102834 -2.371627 18 6 0 0.151834 -0.700019 1.977397 19 1 0 1.015603 -1.018420 2.625985 20 1 0 -0.775157 -1.110406 2.459133 21 6 0 0.089528 0.821253 1.943104 22 1 0 0.922704 1.238219 2.575634 23 1 0 -0.869220 1.175862 2.406735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397251 2.171814 0.000000 4 H 2.171829 2.508798 1.100628 0.000000 5 C 2.394431 3.395446 1.393051 2.172347 0.000000 6 H 3.394211 4.306523 2.165697 2.506358 1.102359 7 C 1.393052 2.172319 2.394473 3.395461 2.714477 8 H 2.165668 2.506261 3.394207 4.306460 3.805912 9 C 3.048705 3.864827 2.706664 3.376650 2.162406 10 H 3.895863 4.817789 3.377726 4.055086 2.399373 11 C 2.706357 3.376282 3.048200 3.864045 2.915284 12 H 3.377268 4.054258 3.895690 4.817302 3.616894 13 C 3.399155 3.902820 2.892412 3.083331 2.830633 14 C 2.892277 3.083244 3.397981 3.900948 3.768121 15 O 3.468168 3.316777 4.269232 4.704183 4.840407 16 O 4.270795 4.706667 3.468805 3.317703 3.373626 17 O 3.313427 3.457913 3.312639 3.456468 3.715376 18 C 2.891545 3.987731 2.496734 3.475956 1.490549 19 H 3.473386 4.504419 2.984958 3.824410 2.120637 20 H 3.834307 4.932227 3.391687 4.310908 2.151864 21 C 2.496881 3.476066 2.891868 3.988078 2.521125 22 H 2.985527 3.824869 3.474482 4.505692 3.260643 23 H 3.391606 4.310858 3.834147 4.932022 3.292736 6 7 8 9 10 6 H 0.000000 7 C 3.805906 0.000000 8 H 4.888508 1.102365 0.000000 9 C 2.560832 2.915347 3.666499 0.000000 10 H 2.490150 3.616290 4.402811 1.092926 0.000000 11 C 3.666410 2.162426 2.560889 1.408382 2.234786 12 H 4.403493 2.399153 2.489507 2.234719 2.697859 13 C 2.958657 3.768882 4.461451 1.489248 2.250563 14 C 4.460373 2.831446 2.960086 2.329811 3.348814 15 O 5.602824 3.374333 3.114839 3.538363 4.535587 16 O 3.113286 4.841271 5.604001 2.503514 2.931631 17 O 4.112479 3.716444 4.114161 2.360235 3.343983 18 C 2.211494 2.520990 3.512175 2.727674 2.665332 19 H 2.597942 3.259887 4.217679 3.795934 3.666747 20 H 2.495956 3.293120 4.173891 2.721351 2.231603 21 C 3.512228 1.490568 2.211486 3.095702 3.347949 22 H 4.218412 2.120601 2.597529 4.193930 4.419680 23 H 4.173336 2.151844 2.496130 3.259131 3.338440 11 12 13 14 15 11 C 0.000000 12 H 1.092941 0.000000 13 C 2.329751 3.348622 0.000000 14 C 1.489276 2.250533 2.279195 0.000000 15 O 2.503510 2.931522 3.407072 1.220615 0.000000 16 O 3.538247 4.535324 1.220525 3.406883 4.439156 17 O 2.360191 3.343811 1.408996 1.408925 2.234945 18 C 3.096347 3.349518 3.896359 4.319269 5.305753 19 H 4.194342 4.421120 4.845466 5.350675 6.293014 20 H 3.260961 3.341444 4.043043 4.644377 5.699202 21 C 2.727781 2.665843 4.319010 3.896948 4.625200 22 H 3.795927 3.666785 5.350849 4.846119 5.438695 23 H 2.720852 2.231738 4.643003 4.043299 4.723927 16 17 18 19 20 16 O 0.000000 17 O 2.234770 0.000000 18 C 4.624414 4.677560 0.000000 19 H 5.437922 5.653300 1.126118 0.000000 20 H 4.723086 4.982479 1.122408 1.800867 0.000000 21 C 5.305443 4.677860 1.522933 2.169870 2.178365 22 H 6.293286 5.653957 2.169998 2.259111 2.900404 23 H 5.697614 4.982051 2.178488 2.900948 2.288801 21 22 23 21 C 0.000000 22 H 1.126116 0.000000 23 H 1.122453 1.800947 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 -0.846619 0.699487 1.435787 2 1 0 -0.349941 1.255944 2.245144 3 6 0 -0.845849 -0.697764 1.436517 4 1 0 -0.348481 -1.252853 2.246383 5 6 0 -1.302928 -1.357188 0.297733 6 1 0 -1.152429 -2.444196 0.193044 7 6 0 -1.304079 1.357288 0.296216 8 1 0 -1.154428 2.444311 0.190411 9 6 0 0.277300 -0.704252 -1.026108 10 1 0 -0.142459 -1.349061 -1.802323 11 6 0 0.277325 0.704130 -1.026143 12 1 0 -0.142031 1.348798 -1.802714 13 6 0 1.467003 -1.139627 -0.243220 14 6 0 1.466978 1.139568 -0.243160 15 8 0 1.949463 2.219664 0.057681 16 8 0 1.949782 -2.219493 0.057605 17 8 0 2.154788 0.000009 0.218787 18 6 0 -2.401486 -0.762279 -0.515279 19 1 0 -3.375941 -1.130131 -0.087185 20 1 0 -2.352517 -1.146063 -1.568897 21 6 0 -2.401851 0.760654 -0.516628 22 1 0 -3.376703 1.128979 -0.089854 23 1 0 -2.352109 1.142738 -1.570876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577791 0.8580687 0.6509484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6203417251 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=895364. SCF Done: E(RAM1) = -0.515047379266E-01 A.U. after 12 cycles Convg = 0.5233D-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 -0.000024549 0.000010833 0.000007859 2 1 -0.000001041 0.000000048 0.000000589 3 6 -0.000006997 -0.000011320 0.000028081 4 1 -0.000000359 0.000000100 0.000000378 5 6 0.000027511 0.000007959 0.000018184 6 1 -0.000002280 -0.000002985 -0.000002447 7 6 0.000020880 0.000001892 0.000008788 8 1 0.000001545 0.000001179 -0.000000857 9 6 0.000010832 -0.000079391 -0.000045228 10 1 -0.000003049 -0.000000174 -0.000001117 11 6 -0.000041357 0.000092955 -0.000005197 12 1 0.000005140 0.000003696 -0.000001123 13 6 -0.000013149 0.000067243 0.000025580 14 6 -0.000000611 0.000092027 -0.000012265 15 8 0.000008787 -0.000101362 0.000037518 16 8 0.000014799 -0.000081981 -0.000027578 17 8 -0.000009784 0.000015058 0.000008633 18 6 0.000011436 -0.000013354 0.000016971 19 1 0.000007138 -0.000008464 -0.000007121 20 1 -0.000015233 -0.000005811 0.000002953 21 6 -0.000001216 0.000031353 -0.000051887 22 1 -0.000000859 -0.000007105 0.000000267 23 1 0.000012416 -0.000012396 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101362 RMS 0.000029793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106935 RMS 0.000011594 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 Eigenvalues --- -0.07222 0.00039 0.00159 0.00264 0.00396 Eigenvalues --- 0.00566 0.00796 0.00940 0.01023 0.01120 Eigenvalues --- 0.01227 0.01420 0.01474 0.01584 0.01826 Eigenvalues --- 0.01873 0.02023 0.02053 0.02152 0.02232 Eigenvalues --- 0.02686 0.02871 0.02940 0.03251 0.03587 Eigenvalues --- 0.04664 0.04849 0.05025 0.05102 0.05494 Eigenvalues --- 0.06105 0.06844 0.08366 0.09505 0.11175 Eigenvalues --- 0.11455 0.11549 0.11798 0.12151 0.15939 Eigenvalues --- 0.19405 0.20625 0.23002 0.24351 0.25673 Eigenvalues --- 0.28243 0.28648 0.29221 0.29942 0.31586 Eigenvalues --- 0.35159 0.35542 0.35831 0.36341 0.39895 Eigenvalues --- 0.41344 0.41591 0.49490 0.54846 0.55950 Eigenvalues --- 0.61137 0.95992 0.985071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R30 1 0.43129 0.42384 0.28472 0.23054 0.14436 R17 R22 D24 D7 D16 1 0.14406 0.14162 0.12919 -0.12229 0.11965 RFO step: Lambda0=4.125363218D-09 Lambda=-1.37311067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040507 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64042 0.00001 0.00000 -0.00002 -0.00002 2.64040 R3 2.63249 -0.00002 0.00000 0.00000 0.00000 2.63249 R4 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R5 2.63249 -0.00002 0.00000 0.00000 0.00000 2.63249 R6 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R7 4.08636 0.00001 0.00000 -0.00005 -0.00005 4.08630 R8 2.81673 -0.00002 0.00000 -0.00004 -0.00004 2.81669 R9 4.83927 0.00000 0.00000 -0.00001 -0.00001 4.83926 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08639 0.00000 0.00000 -0.00008 -0.00008 4.08631 R12 2.81677 -0.00002 0.00000 -0.00008 -0.00008 2.81669 R13 4.83938 0.00000 0.00000 -0.00013 -0.00013 4.83925 R14 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R15 2.66146 0.00007 0.00000 0.00022 0.00022 2.66168 R16 2.81427 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R17 5.15456 0.00001 0.00000 0.00023 0.00023 5.15479 R18 5.14261 0.00001 0.00000 -0.00026 -0.00026 5.14235 R19 4.25295 0.00000 0.00000 -0.00004 -0.00004 4.25290 R20 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R21 2.81432 -0.00003 0.00000 -0.00010 -0.00010 2.81422 R22 5.15476 0.00000 0.00000 0.00007 0.00007 5.15483 R23 5.14166 0.00000 0.00000 0.00074 0.00074 5.14241 R24 2.30646 0.00009 0.00000 0.00009 0.00009 2.30655 R25 2.66262 0.00001 0.00000 -0.00007 -0.00007 2.66254 R26 2.30663 -0.00011 0.00000 -0.00010 -0.00010 2.30653 R27 2.66248 0.00001 0.00000 0.00007 0.00007 2.66256 R28 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R29 2.12104 0.00001 0.00000 0.00005 0.00005 2.12109 R30 2.87793 0.00003 0.00000 0.00006 0.00006 2.87799 R31 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R32 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A1 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A4 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10012 A5 2.06321 0.00001 0.00000 0.00005 0.00005 2.06327 A6 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A7 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A8 1.68883 0.00000 0.00000 -0.00020 -0.00020 1.68863 A9 2.09299 -0.00001 0.00000 0.00004 0.00004 2.09303 A10 2.02905 0.00001 0.00000 0.00003 0.00003 2.02908 A11 2.09389 0.00000 0.00000 0.00002 0.00002 2.09392 A12 1.68853 0.00000 0.00000 0.00008 0.00008 1.68861 A13 2.09317 -0.00001 0.00000 -0.00014 -0.00014 2.09303 A14 2.02900 0.00001 0.00000 0.00007 0.00007 2.02907 A15 1.54678 0.00000 0.00000 -0.00006 -0.00006 1.54672 A16 1.87756 -0.00001 0.00000 0.00002 0.00002 1.87758 A17 1.74536 0.00001 0.00000 0.00035 0.00035 1.74571 A18 0.88524 0.00000 0.00000 0.00004 0.00004 0.88527 A19 1.28995 0.00000 0.00000 -0.00024 -0.00024 1.28971 A20 2.31783 -0.00001 0.00000 0.00002 0.00002 2.31786 A21 1.56790 0.00000 0.00000 0.00052 0.00052 1.56842 A22 0.86069 0.00000 0.00000 -0.00002 -0.00002 0.86067 A23 0.98258 0.00000 0.00000 0.00010 0.00010 0.98268 A24 2.20182 0.00000 0.00000 -0.00012 -0.00012 2.20171 A25 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10329 A26 1.31116 0.00000 0.00000 0.00025 0.00025 1.31141 A27 0.91651 0.00000 0.00000 0.00036 0.00036 0.91687 A28 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A29 1.59209 0.00000 0.00000 -0.00029 -0.00029 1.59180 A30 1.73388 0.00000 0.00000 -0.00061 -0.00061 1.73327 A31 2.31839 0.00000 0.00000 0.00027 0.00027 2.31866 A32 2.54880 0.00000 0.00000 0.00065 0.00065 2.54944 A33 1.87761 -0.00001 0.00000 -0.00004 -0.00004 1.87756 A34 1.54653 0.00000 0.00000 0.00016 0.00016 1.54670 A35 1.74605 0.00000 0.00000 -0.00032 -0.00032 1.74573 A36 0.88537 0.00000 0.00000 -0.00011 -0.00011 0.88526 A37 2.31788 0.00000 0.00000 -0.00003 -0.00003 2.31784 A38 1.28930 0.00000 0.00000 0.00036 0.00036 1.28966 A39 1.56896 0.00000 0.00000 -0.00050 -0.00050 1.56846 A40 0.86066 0.00000 0.00000 0.00001 0.00001 0.86067 A41 0.98276 0.00000 0.00000 -0.00009 -0.00009 0.98267 A42 2.20168 0.00000 0.00000 0.00003 0.00003 2.20171 A43 1.86752 0.00000 0.00000 -0.00004 -0.00004 1.86748 A44 1.59150 0.00000 0.00000 0.00026 0.00026 1.59176 A45 1.73269 0.00000 0.00000 0.00051 0.00051 1.73321 A46 2.10319 0.00000 0.00000 0.00010 0.00010 2.10329 A47 1.31154 0.00000 0.00000 -0.00011 -0.00011 1.31142 A48 0.91708 0.00001 0.00000 -0.00019 -0.00019 0.91689 A49 2.31899 0.00000 0.00000 -0.00033 -0.00033 2.31867 A50 2.55008 0.00000 0.00000 -0.00060 -0.00060 2.54948 A51 2.35211 -0.00001 0.00000 -0.00009 -0.00009 2.35202 A52 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A53 2.02831 0.00002 0.00000 0.00010 0.00010 2.02841 A54 2.35189 0.00002 0.00000 0.00016 0.00016 2.35205 A55 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A56 2.02854 -0.00002 0.00000 -0.00017 -0.00017 2.02837 A57 1.88429 0.00002 0.00000 0.00005 0.00005 1.88434 A58 1.87552 -0.00001 0.00000 -0.00004 -0.00004 1.87548 A59 1.92132 0.00000 0.00000 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0.00026 0.00026 3.12578 D98 -0.00577 0.00000 0.00000 0.00012 0.00012 -0.00565 D99 0.44399 0.00000 0.00000 0.00009 0.00009 0.44407 D100 -2.68730 0.00000 0.00000 -0.00005 -0.00005 -2.68735 D101 -1.26817 0.00000 0.00000 0.00040 0.00040 -1.26776 D102 1.88373 -0.00001 0.00000 0.00027 0.00027 1.88399 D103 -0.72750 -0.00001 0.00000 0.00030 0.00030 -0.72721 D104 2.42439 -0.00001 0.00000 0.00016 0.00016 2.42455 D105 -2.64263 0.00000 0.00000 -0.00034 -0.00034 -2.64297 D106 -0.10177 0.00000 0.00000 -0.00110 -0.00110 -0.10287 D107 0.00089 0.00000 0.00000 -0.00088 -0.00088 0.00002 D108 2.54175 0.00000 0.00000 -0.00164 -0.00164 2.54012 D109 2.22132 0.00000 0.00000 -0.00091 -0.00091 2.22041 D110 -1.52101 0.00000 0.00000 -0.00167 -0.00167 -1.52267 D111 -2.00140 0.00001 0.00000 -0.00094 -0.00094 -2.00235 D112 0.53946 0.00001 0.00000 -0.00170 -0.00170 0.53775 D113 -0.00955 0.00001 0.00000 0.00032 0.00032 -0.00922 D114 3.12385 0.00001 0.00000 0.00048 0.00048 3.12433 D115 0.00949 -0.00001 0.00000 -0.00028 -0.00028 0.00921 D116 -3.12395 -0.00001 0.00000 -0.00039 -0.00039 -3.12434 D117 -0.00074 0.00000 0.00000 0.00074 0.00074 0.00000 D118 0.82482 0.00000 0.00000 0.00052 0.00052 0.82534 D119 -2.09176 0.00000 0.00000 0.00069 0.00069 -2.09107 D120 2.16042 0.00001 0.00000 0.00082 0.00082 2.16123 D121 -0.82602 0.00000 0.00000 0.00067 0.00067 -0.82535 D122 -0.00046 0.00000 0.00000 0.00045 0.00045 -0.00001 D123 -2.91704 0.00000 0.00000 0.00063 0.00063 -2.91641 D124 1.33513 0.00000 0.00000 0.00075 0.00075 1.33589 D125 2.09036 -0.00001 0.00000 0.00070 0.00070 2.09106 D126 2.91592 0.00000 0.00000 0.00048 0.00048 2.91640 D127 -0.00066 -0.00001 0.00000 0.00065 0.00065 0.00000 D128 -2.03167 0.00000 0.00000 0.00078 0.00078 -2.03089 D129 -2.16206 0.00000 0.00000 0.00084 0.00084 -2.16123 D130 -1.33650 0.00000 0.00000 0.00062 0.00062 -1.33589 D131 2.03010 0.00000 0.00000 0.00079 0.00079 2.03089 D132 -0.00091 0.00001 0.00000 0.00092 0.00092 0.00001 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-6.659283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034595 0.744289 -0.366882 2 1 0 1.475166 1.299361 -1.209011 3 6 0 1.091271 -0.651439 -0.335073 4 1 0 1.576923 -1.206704 -1.151904 5 6 0 0.348179 -1.318838 0.636002 6 1 0 0.227267 -2.413191 0.581380 7 6 0 0.238078 1.392740 0.574215 8 1 0 0.028974 2.470075 0.470118 9 6 0 -1.603506 -0.761359 -0.109665 10 1 0 -2.049428 -1.407513 0.650686 11 6 0 -1.660629 0.645616 -0.141763 12 1 0 -2.158835 1.287463 0.589208 13 6 0 -1.484113 -1.224522 -1.519997 14 6 0 -1.576524 1.052247 -1.571925 15 8 0 -1.593353 2.119152 -2.164546 16 8 0 -1.413381 -2.315182 -2.063376 17 8 0 -1.463605 -0.102266 -2.371631 18 6 0 0.151612 -0.699836 1.977594 19 1 0 1.015076 -1.018495 2.626458 20 1 0 -0.775733 -1.109800 2.459069 21 6 0 0.089839 0.821480 1.942923 22 1 0 0.923447 1.238219 2.575034 23 1 0 -0.868564 1.176415 2.406974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397240 2.171811 0.000000 4 H 2.171808 2.508780 1.100631 0.000000 5 C 2.394460 3.395459 1.393053 2.172325 0.000000 6 H 3.394209 4.306482 2.165677 2.506283 1.102366 7 C 1.393051 2.172326 2.394454 3.395453 2.714516 8 H 2.165682 2.506294 3.394209 4.306483 3.805952 9 C 3.048395 3.864369 2.706421 3.376348 2.162377 10 H 3.895753 4.817510 3.377478 4.054637 2.399291 11 C 2.706408 3.376330 3.048389 3.864352 2.915357 12 H 3.377446 4.054589 3.895745 4.817492 3.616644 13 C 3.398496 3.901799 2.892243 3.083140 2.830993 14 C 2.892215 3.083112 3.398452 3.901731 3.768483 15 O 3.468134 3.316762 4.269701 4.705041 4.840701 16 O 4.269782 4.705164 3.468192 3.316840 3.373786 17 O 3.313106 3.457256 3.313088 3.457214 3.715975 18 C 2.891665 3.987861 2.496744 3.475944 1.490527 19 H 3.473884 4.504993 2.985164 3.824541 2.120583 20 H 3.834179 4.932080 3.391611 4.310859 2.151847 21 C 2.496742 3.475943 2.891647 3.987844 2.521060 22 H 2.985162 3.824543 3.473859 4.504969 3.260263 23 H 3.391611 4.310862 3.834165 4.932066 3.292885 6 7 8 9 10 6 H 0.000000 7 C 3.805953 0.000000 8 H 4.888556 1.102366 0.000000 9 C 2.560825 2.915350 3.666511 0.000000 10 H 2.489886 3.616621 4.403186 1.092930 0.000000 11 C 3.666523 2.162384 2.560821 1.408500 2.234833 12 H 4.403224 2.399271 2.489832 2.234834 2.697896 13 C 2.959314 3.768517 4.460946 1.489231 2.250540 14 C 4.460901 2.831012 2.959358 2.329827 3.348739 15 O 5.603293 3.373814 3.113928 3.538358 4.535515 16 O 3.113851 4.840752 5.603361 2.503497 2.931646 17 O 4.113356 3.716016 4.113425 2.360183 3.343839 18 C 2.211498 2.521076 3.512244 2.727797 2.665721 19 H 2.597723 3.260289 4.218094 3.795979 3.666905 20 H 2.496108 3.292900 4.173605 2.721215 2.231855 21 C 3.512233 1.490528 2.211497 3.096113 3.348843 22 H 4.218070 2.120586 2.597734 4.194212 4.420520 23 H 4.173597 2.151850 2.496105 3.260150 3.340010 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 C 2.329829 3.348740 0.000000 14 C 1.489223 2.250534 2.279235 0.000000 15 O 2.503494 2.931661 3.406983 1.220561 0.000000 16 O 3.538368 4.535521 1.220575 3.407009 4.439137 17 O 2.360182 3.343839 1.408958 1.408964 2.234819 18 C 3.096148 3.348902 3.896670 4.319182 5.305556 19 H 4.194247 4.420582 4.845769 5.350773 6.293047 20 H 3.260192 3.340093 4.043256 4.643772 5.698460 21 C 2.727816 2.665750 4.319174 3.896687 4.624758 22 H 3.795999 3.666933 5.350768 4.845793 5.438193 23 H 2.721245 2.231906 4.643759 4.043298 4.723649 16 17 18 19 20 16 O 0.000000 17 O 2.234847 0.000000 18 C 4.624714 4.677796 0.000000 19 H 5.438138 5.653692 1.126116 0.000000 20 H 4.723562 4.982364 1.122434 1.800931 0.000000 21 C 5.305539 4.677806 1.522965 2.169975 2.178409 22 H 6.293033 5.653708 2.169958 2.259158 2.900664 23 H 5.698429 4.982385 2.178404 2.900673 2.288692 21 22 23 21 C 0.000000 22 H 1.126116 0.000000 23 H 1.122435 1.800935 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 0.846119 -0.698673 1.436041 2 1 0 0.349045 -1.254476 2.245602 3 6 0 0.846105 0.698567 1.436084 4 1 0 0.349010 1.254304 2.245677 5 6 0 1.303452 1.357248 0.296975 6 1 0 1.153353 2.444270 0.191786 7 6 0 1.303492 -1.357268 0.296894 8 1 0 1.153429 -2.444286 0.191623 9 6 0 -0.277307 0.704255 -1.026156 10 1 0 0.142243 1.348959 -1.802578 11 6 0 -0.277316 -0.704245 -1.026175 12 1 0 0.142232 -1.348937 -1.802607 13 6 0 -1.466983 1.139617 -0.243252 14 6 0 -1.466974 -1.139618 -0.243265 15 8 0 -1.949497 -2.219557 0.057857 16 8 0 -1.949491 2.219580 0.057857 17 8 0 -2.154897 -0.000002 0.218489 18 6 0 2.401711 0.761521 -0.515803 19 1 0 3.376295 1.129628 -0.088229 20 1 0 2.352477 1.144418 -1.569759 21 6 0 2.401728 -0.761444 -0.515846 22 1 0 3.376329 -1.129530 -0.088293 23 1 0 2.352511 -1.144274 -1.569828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8580963 0.6509532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6221649647 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=895364. SCF Done: E(RAM1) = -0.515048017218E-01 A.U. after 18 cycles Convg = 0.4674D-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 0.000002551 -0.000001495 -0.000000987 2 1 -0.000000115 -0.000000086 -0.000000238 3 6 0.000000692 0.000000960 -0.000002677 4 1 0.000000218 -0.000000107 0.000000077 5 6 -0.000000952 -0.000002466 -0.000002119 6 1 -0.000000847 -0.000000279 0.000000543 7 6 -0.000002087 0.000001263 -0.000000666 8 1 -0.000000077 0.000000099 0.000000449 9 6 0.000000633 0.000007252 -0.000002214 10 1 -0.000000405 0.000000872 -0.000000544 11 6 0.000003220 -0.000008113 0.000005205 12 1 -0.000001205 -0.000001017 -0.000000363 13 6 0.000000447 -0.000009853 -0.000002080 14 6 -0.000000699 -0.000012794 0.000001978 15 8 -0.000000041 0.000014874 -0.000005308 16 8 -0.000000328 0.000012769 0.000004468 17 8 0.000000216 -0.000004338 -0.000001709 18 6 -0.000003253 -0.000000614 0.000002365 19 1 0.000001109 0.000001957 -0.000000902 20 1 0.000001261 0.000000322 0.000000078 21 6 -0.000003361 0.000000341 0.000006364 22 1 0.000001210 0.000000183 -0.000001043 23 1 0.000001811 0.000000270 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014874 RMS 0.000003824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015580 RMS 0.000001556 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 Eigenvalues --- -0.07199 0.00032 0.00151 0.00296 0.00378 Eigenvalues --- 0.00580 0.00786 0.00939 0.01024 0.01115 Eigenvalues --- 0.01217 0.01417 0.01474 0.01579 0.01824 Eigenvalues --- 0.01872 0.02017 0.02049 0.02151 0.02223 Eigenvalues --- 0.02684 0.02874 0.02935 0.03248 0.03580 Eigenvalues --- 0.04666 0.04853 0.05025 0.05113 0.05496 Eigenvalues --- 0.06109 0.06839 0.08382 0.09506 0.11191 Eigenvalues --- 0.11456 0.11558 0.11821 0.12210 0.15973 Eigenvalues --- 0.19410 0.20632 0.23019 0.24393 0.25681 Eigenvalues --- 0.28213 0.28649 0.29228 0.29954 0.31633 Eigenvalues --- 0.35168 0.35555 0.35832 0.36384 0.39898 Eigenvalues --- 0.41344 0.41595 0.49530 0.54851 0.56072 Eigenvalues --- 0.61173 0.96015 0.987181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R7 R13 R9 R17 1 0.42965 0.42528 0.28231 0.23063 0.14600 R30 R22 D24 D7 D118 1 0.14321 0.14205 0.13015 -0.12062 0.11804 RFO step: Lambda0=9.077828766D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004978 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 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.08630 0.00000 0.00000 -0.00001 -0.00001 4.08629 R8 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R9 4.83926 0.00000 0.00000 -0.00002 -0.00002 4.83924 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08631 0.00000 0.00000 0.00004 0.00004 4.08635 R12 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R13 4.83925 0.00000 0.00000 0.00003 0.00003 4.83928 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.66168 -0.00001 0.00000 -0.00003 -0.00003 2.66165 R16 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R17 5.15479 0.00000 0.00000 0.00005 0.00005 5.15484 R18 5.14235 0.00000 0.00000 0.00010 0.00010 5.14245 R19 4.25290 0.00000 0.00000 0.00000 0.00000 4.25290 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R22 5.15483 0.00000 0.00000 0.00003 0.00003 5.15486 R23 5.14241 0.00000 0.00000 0.00010 0.00010 5.14250 R24 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30653 R25 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R26 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R27 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R28 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R29 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R30 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R31 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R32 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 A4 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A5 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09391 0.00000 0.00000 0.00002 0.00002 2.09392 A8 1.68863 0.00000 0.00000 -0.00003 -0.00003 1.68860 A9 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A10 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02906 A11 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A12 1.68861 0.00000 0.00000 0.00000 0.00000 1.68862 A13 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A15 1.54672 0.00000 0.00000 0.00000 0.00000 1.54672 A16 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A17 1.74571 0.00000 0.00000 0.00002 0.00002 1.74574 A18 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88526 A19 1.28971 0.00000 0.00000 -0.00004 -0.00004 1.28967 A20 2.31786 0.00000 0.00000 0.00001 0.00001 2.31786 A21 1.56842 0.00000 0.00000 0.00005 0.00005 1.56848 A22 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86067 A23 0.98268 0.00000 0.00000 -0.00001 -0.00001 0.98266 A24 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20169 A25 2.10329 0.00000 0.00000 0.00000 0.00000 2.10328 A26 1.31141 0.00000 0.00000 0.00004 0.00004 1.31145 A27 0.91687 0.00000 0.00000 0.00006 0.00006 0.91693 A28 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A29 1.59180 0.00000 0.00000 -0.00004 -0.00004 1.59176 A30 1.73327 0.00000 0.00000 -0.00007 -0.00007 1.73320 A31 2.31866 0.00000 0.00000 0.00001 0.00001 2.31867 A32 2.54944 0.00000 0.00000 0.00005 0.00005 2.54949 A33 1.87756 0.00000 0.00000 0.00000 0.00000 1.87757 A34 1.54670 0.00000 0.00000 0.00002 0.00002 1.54672 A35 1.74573 0.00000 0.00000 -0.00004 -0.00004 1.74570 A36 0.88526 0.00000 0.00000 -0.00002 -0.00002 0.88525 A37 2.31784 0.00000 0.00000 0.00000 0.00000 2.31784 A38 1.28966 0.00000 0.00000 0.00005 0.00005 1.28971 A39 1.56846 0.00000 0.00000 -0.00006 -0.00006 1.56841 A40 0.86067 0.00000 0.00000 0.00000 0.00000 0.86066 A41 0.98267 0.00000 0.00000 -0.00002 -0.00002 0.98265 A42 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A43 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A44 1.59176 0.00000 0.00000 0.00004 0.00004 1.59180 A45 1.73321 0.00000 0.00000 0.00008 0.00008 1.73328 A46 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A47 1.31142 0.00000 0.00000 -0.00002 -0.00002 1.31140 A48 0.91689 0.00000 0.00000 -0.00003 -0.00003 0.91686 A49 2.31867 0.00000 0.00000 -0.00003 -0.00003 2.31863 A50 2.54948 0.00000 0.00000 -0.00008 -0.00008 2.54940 A51 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A52 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A53 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A54 2.35205 0.00000 0.00000 -0.00003 -0.00003 2.35203 A55 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A56 2.02837 0.00000 0.00000 0.00002 0.00002 2.02840 A57 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A58 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A59 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A60 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A61 2.75944 0.00000 0.00000 -0.00002 -0.00002 2.75942 A62 1.54981 0.00000 0.00000 0.00003 0.00003 1.54983 A63 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A64 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A65 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A66 1.98200 0.00000 0.00000 -0.00002 -0.00002 1.98199 A67 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A68 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A69 1.54982 0.00000 0.00000 -0.00003 -0.00003 1.54979 A70 2.75944 0.00000 0.00000 0.00000 0.00000 2.75944 A71 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A72 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A73 1.85770 0.00000 0.00000 0.00001 0.00001 1.85770 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 -2.97274 0.00000 0.00000 0.00001 0.00001 -2.97272 D3 2.97274 0.00000 0.00000 0.00000 0.00000 2.97274 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D6 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 D7 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72338 D8 -2.95359 0.00000 0.00000 0.00002 0.00002 -2.95357 D9 -1.14987 0.00000 0.00000 0.00002 0.00002 -1.14985 D10 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D11 2.95358 0.00000 0.00000 0.00001 0.00001 2.95359 D12 1.14985 0.00000 0.00000 0.00003 0.00003 1.14987 D13 -0.58778 0.00000 0.00000 0.00002 0.00002 -0.58777 D14 -0.01844 0.00000 0.00000 0.00000 0.00000 -0.01844 D15 -1.82217 0.00000 0.00000 0.00002 0.00002 -1.82215 D16 2.72338 0.00000 0.00000 0.00001 0.00001 2.72339 D17 3.05068 0.00000 0.00000 -0.00008 -0.00008 3.05060 D18 -1.00398 0.00000 0.00000 -0.00009 -0.00009 -1.00408 D19 0.94302 0.00000 0.00000 -0.00008 -0.00008 0.94294 D20 -2.53489 0.00000 0.00000 0.00000 0.00000 -2.53489 D21 -1.54488 0.00000 0.00000 0.00001 0.00001 -1.54487 D22 2.72212 0.00000 0.00000 0.00000 0.00000 2.72211 D23 0.56220 0.00000 0.00000 -0.00003 -0.00003 0.56217 D24 1.21129 0.00000 0.00000 0.00003 0.00003 1.21132 D25 -0.80490 0.00000 0.00000 0.00001 0.00001 -0.80489 D26 -2.96481 0.00000 0.00000 -0.00002 -0.00002 -2.96483 D27 1.00405 0.00000 0.00000 -0.00009 -0.00009 1.00397 D28 -3.05062 0.00000 0.00000 -0.00008 -0.00008 -3.05070 D29 -0.94296 0.00000 0.00000 -0.00007 -0.00007 -0.94303 D30 2.53489 0.00000 0.00000 0.00001 0.00001 2.53490 D31 -0.56220 0.00000 0.00000 -0.00003 -0.00003 -0.56223 D32 1.54488 0.00000 0.00000 -0.00006 -0.00006 1.54482 D33 -2.72211 0.00000 0.00000 -0.00006 -0.00006 -2.72217 D34 2.96480 0.00000 0.00000 -0.00004 -0.00004 2.96477 D35 -1.21131 0.00000 0.00000 -0.00006 -0.00006 -1.21137 D36 0.80488 0.00000 0.00000 -0.00006 -0.00006 0.80483 D37 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00006 D38 0.00826 0.00000 0.00000 0.00015 0.00015 0.00841 D39 -1.77229 0.00000 0.00000 0.00007 0.00007 -1.77222 D40 1.86263 0.00000 0.00000 0.00006 0.00006 1.86269 D41 -0.50868 0.00000 0.00000 0.00007 0.00007 -0.50860 D42 -0.90076 0.00000 0.00000 0.00009 0.00009 -0.90067 D43 -0.00838 0.00000 0.00000 0.00016 0.00016 -0.00822 D44 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00013 D45 -1.78063 0.00000 0.00000 0.00013 0.00013 -1.78050 D46 1.85429 0.00000 0.00000 0.00012 0.00012 1.85441 D47 -0.51702 0.00000 0.00000 0.00013 0.00013 -0.51688 D48 -0.90910 0.00000 0.00000 0.00015 0.00015 -0.90895 D49 1.77227 0.00000 0.00000 0.00009 0.00009 1.77235 D50 1.78056 0.00000 0.00000 0.00014 0.00014 1.78070 D51 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D52 -2.64825 0.00000 0.00000 0.00005 0.00005 -2.64820 D53 1.26362 0.00000 0.00000 0.00007 0.00007 1.26369 D54 0.87154 0.00000 0.00000 0.00008 0.00008 0.87162 D55 -1.86269 0.00000 0.00000 0.00007 0.00007 -1.86262 D56 -1.85439 0.00000 0.00000 0.00012 0.00012 -1.85427 D57 2.64824 0.00000 0.00000 0.00004 0.00004 2.64828 D58 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D59 -2.37133 0.00000 0.00000 0.00004 0.00004 -2.37128 D60 -2.76341 0.00000 0.00000 0.00006 0.00006 -2.76335 D61 0.50863 0.00000 0.00000 0.00007 0.00007 0.50870 D62 0.51693 0.00000 0.00000 0.00011 0.00011 0.51704 D63 -1.26363 0.00000 0.00000 0.00004 0.00004 -1.26359 D64 2.37130 0.00000 0.00000 0.00003 0.00003 2.37133 D65 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D66 -0.39210 0.00000 0.00000 0.00006 0.00006 -0.39204 D67 0.90072 0.00000 0.00000 0.00007 0.00007 0.90078 D68 0.90902 0.00000 0.00000 0.00011 0.00011 0.90913 D69 -0.87154 0.00000 0.00000 0.00004 0.00004 -0.87150 D70 2.76338 0.00000 0.00000 0.00003 0.00003 2.76341 D71 0.39208 0.00000 0.00000 0.00004 0.00004 0.39212 D72 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D73 1.20256 0.00000 0.00000 -0.00007 -0.00007 1.20249 D74 -1.94919 0.00000 0.00000 -0.00005 -0.00005 -1.94924 D75 0.79742 0.00000 0.00000 -0.00009 -0.00009 0.79734 D76 -2.35433 0.00000 0.00000 -0.00007 -0.00007 -2.35440 D77 -0.44407 0.00000 0.00000 -0.00008 -0.00008 -0.44415 D78 2.68736 0.00000 0.00000 -0.00006 -0.00006 2.68730 D79 -3.12575 0.00000 0.00000 -0.00006 -0.00006 -3.12581 D80 0.00568 0.00000 0.00000 -0.00004 -0.00004 0.00564 D81 1.26774 0.00000 0.00000 -0.00001 -0.00001 1.26773 D82 -1.88401 0.00000 0.00000 0.00001 0.00001 -1.88401 D83 0.72716 0.00000 0.00000 0.00002 0.00002 0.72718 D84 -2.42459 0.00000 0.00000 0.00004 0.00004 -2.42455 D85 0.10282 0.00000 0.00000 0.00011 0.00011 0.10294 D86 2.64295 0.00000 0.00000 0.00001 0.00001 2.64296 D87 1.52270 0.00000 0.00000 0.00004 0.00004 1.52273 D88 -2.22036 0.00000 0.00000 -0.00007 -0.00007 -2.22043 D89 -2.54011 0.00000 0.00000 0.00003 0.00003 -2.54008 D90 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D91 -0.53771 0.00000 0.00000 0.00000 0.00000 -0.53771 D92 2.00241 0.00000 0.00000 -0.00010 -0.00010 2.00231 D93 -1.20254 0.00000 0.00000 -0.00001 -0.00001 -1.20255 D94 1.94922 0.00000 0.00000 -0.00002 -0.00002 1.94920 D95 -0.79739 0.00000 0.00000 -0.00003 -0.00003 -0.79742 D96 2.35437 0.00000 0.00000 -0.00004 -0.00004 2.35433 D97 3.12578 0.00000 0.00000 0.00000 0.00000 3.12577 D98 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D99 0.44407 0.00000 0.00000 -0.00001 -0.00001 0.44406 D100 -2.68735 0.00000 0.00000 -0.00002 -0.00002 -2.68737 D101 -1.26776 0.00000 0.00000 0.00004 0.00004 -1.26772 D102 1.88399 0.00000 0.00000 0.00004 0.00004 1.88403 D103 -0.72721 0.00000 0.00000 0.00004 0.00004 -0.72717 D104 2.42455 0.00000 0.00000 0.00003 0.00003 2.42458 D105 -2.64297 0.00000 0.00000 -0.00001 -0.00001 -2.64298 D106 -0.10287 0.00000 0.00000 -0.00014 -0.00014 -0.10301 D107 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D108 2.54012 0.00000 0.00000 -0.00021 -0.00021 2.53991 D109 2.22041 0.00000 0.00000 -0.00009 -0.00009 2.22033 D110 -1.52267 0.00000 0.00000 -0.00022 -0.00022 -1.52289 D111 -2.00235 0.00000 0.00000 -0.00011 -0.00011 -2.00245 D112 0.53775 0.00000 0.00000 -0.00024 -0.00024 0.53751 D113 -0.00922 0.00000 0.00000 0.00003 0.00003 -0.00919 D114 3.12433 0.00000 0.00000 0.00005 0.00005 3.12438 D115 0.00921 0.00000 0.00000 -0.00001 -0.00001 0.00920 D116 -3.12434 0.00000 0.00000 -0.00002 -0.00002 -3.12436 D117 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D118 0.82534 0.00000 0.00000 0.00003 0.00003 0.82537 D119 -2.09107 0.00000 0.00000 0.00007 0.00007 -2.09099 D120 2.16123 0.00000 0.00000 0.00005 0.00005 2.16128 D121 -0.82535 0.00000 0.00000 0.00005 0.00005 -0.82530 D122 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D123 -2.91641 0.00000 0.00000 0.00008 0.00008 -2.91633 D124 1.33589 0.00000 0.00000 0.00006 0.00006 1.33595 D125 2.09106 0.00000 0.00000 0.00000 0.00000 2.09107 D126 2.91640 0.00000 0.00000 0.00000 0.00000 2.91640 D127 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D128 -2.03089 0.00000 0.00000 0.00002 0.00002 -2.03087 D129 -2.16123 0.00000 0.00000 0.00001 0.00001 -2.16121 D130 -1.33589 0.00000 0.00000 0.00000 0.00000 -1.33588 D131 2.03089 0.00000 0.00000 0.00005 0.00005 2.03094 D132 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.026295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 2.1624 -DE/DX = 0.0 ! ! R8 R(5,18) 1.4905 -DE/DX = 0.0 ! ! R9 R(6,9) 2.5608 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(7,21) 1.4905 -DE/DX = 0.0 ! ! R13 R(8,11) 2.5608 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R16 R(9,13) 1.4892 -DE/DX = 0.0 ! ! R17 R(9,18) 2.7278 -DE/DX = 0.0 ! ! R18 R(9,20) 2.7212 -DE/DX = 0.0 ! ! R19 R(10,13) 2.2505 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R21 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R22 R(11,21) 2.7278 -DE/DX = 0.0 ! ! R23 R(11,23) 2.7212 -DE/DX = 0.0 ! ! R24 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R25 R(13,17) 1.409 -DE/DX = 0.0 ! ! R26 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R27 R(14,17) 1.409 -DE/DX = 0.0 ! ! R28 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R29 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R30 R(18,21) 1.523 -DE/DX = 0.0 ! ! R31 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R32 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3286 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7316 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3283 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7314 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9719 -DE/DX = 0.0 ! ! A8 A(3,5,9) 96.7512 -DE/DX = 0.0 ! ! A9 A(3,5,18) 119.9217 -DE/DX = 0.0 ! ! A10 A(6,5,18) 116.2575 -DE/DX = 0.0 ! ! A11 A(1,7,8) 119.9725 -DE/DX = 0.0 ! ! A12 A(1,7,11) 96.7503 -DE/DX = 0.0 ! ! A13 A(1,7,21) 119.9215 -DE/DX = 0.0 ! ! A14 A(8,7,21) 116.2574 -DE/DX = 0.0 ! ! A15 A(5,9,10) 88.6207 -DE/DX = 0.0 ! ! A16 A(5,9,11) 107.5773 -DE/DX = 0.0 ! ! A17 A(5,9,13) 100.0221 -DE/DX = 0.0 ! ! A18 A(5,9,20) 50.7224 -DE/DX = 0.0 ! ! A19 A(6,9,10) 73.8948 -DE/DX = 0.0 ! ! A20 A(6,9,11) 132.8034 -DE/DX = 0.0 ! ! A21 A(6,9,13) 89.8641 -DE/DX = 0.0 ! ! A22 A(6,9,18) 49.3128 -DE/DX = 0.0 ! ! A23 A(6,9,20) 56.3032 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.1485 -DE/DX = 0.0 ! ! A25 A(10,9,13) 120.5094 -DE/DX = 0.0 ! ! A26 A(10,9,18) 75.1385 -DE/DX = 0.0 ! ! A27 A(10,9,20) 52.5328 -DE/DX = 0.0 ! ! A28 A(11,9,13) 106.9982 -DE/DX = 0.0 ! ! A29 A(11,9,18) 91.2034 -DE/DX = 0.0 ! ! A30 A(11,9,20) 99.3088 -DE/DX = 0.0 ! ! A31 A(13,9,18) 132.8494 -DE/DX = 0.0 ! ! A32 A(13,9,20) 146.0724 -DE/DX = 0.0 ! ! A33 A(7,11,9) 107.5765 -DE/DX = 0.0 ! ! A34 A(7,11,12) 88.6192 -DE/DX = 0.0 ! ! A35 A(7,11,14) 100.0231 -DE/DX = 0.0 ! ! A36 A(7,11,23) 50.7219 -DE/DX = 0.0 ! ! A37 A(8,11,9) 132.8027 -DE/DX = 0.0 ! ! A38 A(8,11,12) 73.8921 -DE/DX = 0.0 ! ! A39 A(8,11,14) 89.8664 -DE/DX = 0.0 ! ! A40 A(8,11,21) 49.3126 -DE/DX = 0.0 ! ! A41 A(8,11,23) 56.3028 -DE/DX = 0.0 ! ! A42 A(9,11,12) 126.1486 -DE/DX = 0.0 ! ! A43 A(9,11,14) 106.9986 -DE/DX = 0.0 ! ! A44 A(9,11,21) 91.201 -DE/DX = 0.0 ! ! A45 A(9,11,23) 99.3054 -DE/DX = 0.0 ! ! A46 A(12,11,14) 120.5096 -DE/DX = 0.0 ! ! A47 A(12,11,21) 75.1391 -DE/DX = 0.0 ! ! A48 A(12,11,23) 52.5341 -DE/DX = 0.0 ! ! A49 A(14,11,21) 132.8498 -DE/DX = 0.0 ! ! A50 A(14,11,23) 146.0745 -DE/DX = 0.0 ! ! A51 A(9,13,16) 134.7608 -DE/DX = 0.0 ! ! A52 A(9,13,17) 109.0179 -DE/DX = 0.0 ! ! A53 A(16,13,17) 116.2191 -DE/DX = 0.0 ! ! A54 A(11,14,15) 134.7627 -DE/DX = 0.0 ! ! A55 A(11,14,17) 109.0179 -DE/DX = 0.0 ! ! A56 A(15,14,17) 116.2172 -DE/DX = 0.0 ! ! A57 A(13,17,14) 107.9646 -DE/DX = 0.0 ! ! A58 A(5,18,19) 107.4569 -DE/DX = 0.0 ! ! A59 A(5,18,20) 110.0821 -DE/DX = 0.0 ! ! A60 A(5,18,21) 113.5594 -DE/DX = 0.0 ! ! A61 A(9,18,19) 158.1041 -DE/DX = 0.0 ! ! A62 A(9,18,21) 88.7974 -DE/DX = 0.0 ! ! A63 A(19,18,20) 106.4379 -DE/DX = 0.0 ! ! A64 A(19,18,21) 109.0797 -DE/DX = 0.0 ! ! A65 A(20,18,21) 109.9442 -DE/DX = 0.0 ! ! A66 A(7,21,18) 113.5604 -DE/DX = 0.0 ! ! A67 A(7,21,22) 107.4571 -DE/DX = 0.0 ! ! A68 A(7,21,23) 110.0822 -DE/DX = 0.0 ! ! A69 A(11,21,18) 88.7982 -DE/DX = 0.0 ! ! A70 A(11,21,22) 158.1042 -DE/DX = 0.0 ! ! A71 A(18,21,22) 109.0784 -DE/DX = 0.0 ! ! A72 A(18,21,23) 109.9437 -DE/DX = 0.0 ! ! A73 A(22,21,23) 106.4382 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.3253 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.3253 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.0573 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 104.4025 -DE/DX = 0.0 ! ! D7 D(2,1,7,21) -156.0385 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -169.228 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -65.8828 -DE/DX = 0.0 ! ! D10 D(3,1,7,21) 33.6762 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.2277 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 65.8813 -DE/DX = 0.0 ! ! D13 D(1,3,5,18) -33.6775 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -1.0564 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -104.4028 -DE/DX = 0.0 ! ! D16 D(4,3,5,18) 156.0384 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 174.7908 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -57.5241 -DE/DX = 0.0 ! ! D19 D(3,5,9,13) 54.031 -DE/DX = 0.0 ! ! D20 D(3,5,9,20) -145.2385 -DE/DX = 0.0 ! ! D21 D(3,5,18,19) -88.5151 -DE/DX = 0.0 ! ! D22 D(3,5,18,20) 155.9659 -DE/DX = 0.0 ! ! D23 D(3,5,18,21) 32.2119 -DE/DX = 0.0 ! ! D24 D(6,5,18,19) 69.4018 -DE/DX = 0.0 ! ! D25 D(6,5,18,20) -46.1172 -DE/DX = 0.0 ! ! D26 D(6,5,18,21) -169.8712 -DE/DX = 0.0 ! ! D27 D(1,7,11,9) 57.528 -DE/DX = 0.0 ! ! D28 D(1,7,11,12) -174.7875 -DE/DX = 0.0 ! ! D29 D(1,7,11,14) -54.0276 -DE/DX = 0.0 ! ! D30 D(1,7,11,23) 145.2384 -DE/DX = 0.0 ! ! D31 D(1,7,21,18) -32.2114 -DE/DX = 0.0 ! ! D32 D(1,7,21,22) 88.5149 -DE/DX = 0.0 ! ! D33 D(1,7,21,23) -155.9656 -DE/DX = 0.0 ! ! D34 D(8,7,21,18) 169.8706 -DE/DX = 0.0 ! ! D35 D(8,7,21,22) -69.4031 -DE/DX = 0.0 ! ! D36 D(8,7,21,23) 46.1164 -DE/DX = 0.0 ! ! D37 D(5,9,11,7) -0.002 -DE/DX = 0.0 ! ! D38 D(5,9,11,8) 0.4735 -DE/DX = 0.0 ! ! D39 D(5,9,11,12) -101.5448 -DE/DX = 0.0 ! ! D40 D(5,9,11,14) 106.721 -DE/DX = 0.0 ! ! D41 D(5,9,11,21) -29.145 -DE/DX = 0.0 ! ! D42 D(5,9,11,23) -51.6099 -DE/DX = 0.0 ! ! D43 D(6,9,11,7) -0.48 -DE/DX = 0.0 ! ! D44 D(6,9,11,8) -0.0044 -DE/DX = 0.0 ! ! D45 D(6,9,11,12) -102.0227 -DE/DX = 0.0 ! ! D46 D(6,9,11,14) 106.243 -DE/DX = 0.0 ! ! D47 D(6,9,11,21) -29.6229 -DE/DX = 0.0 ! ! D48 D(6,9,11,23) -52.0878 -DE/DX = 0.0 ! ! D49 D(10,9,11,7) 101.5433 -DE/DX = 0.0 ! ! D50 D(10,9,11,8) 102.0188 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) 0.0006 -DE/DX = 0.0 ! ! D52 D(10,9,11,14) -151.7337 -DE/DX = 0.0 ! ! D53 D(10,9,11,21) 72.4003 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) 49.9355 -DE/DX = 0.0 ! ! D55 D(13,9,11,7) -106.7241 -DE/DX = 0.0 ! ! D56 D(13,9,11,8) -106.2485 -DE/DX = 0.0 ! ! D57 D(13,9,11,12) 151.7332 -DE/DX = 0.0 ! ! D58 D(13,9,11,14) -0.0011 -DE/DX = 0.0 ! ! D59 D(13,9,11,21) -135.867 -DE/DX = 0.0 ! ! D60 D(13,9,11,23) -158.3319 -DE/DX = 0.0 ! ! D61 D(18,9,11,7) 29.1424 -DE/DX = 0.0 ! ! D62 D(18,9,11,8) 29.6179 -DE/DX = 0.0 ! ! D63 D(18,9,11,12) -72.4004 -DE/DX = 0.0 ! ! D64 D(18,9,11,14) 135.8654 -DE/DX = 0.0 ! ! D65 D(18,9,11,21) -0.0006 -DE/DX = 0.0 ! ! D66 D(18,9,11,23) -22.4655 -DE/DX = 0.0 ! ! D67 D(20,9,11,7) 51.6072 -DE/DX = 0.0 ! ! D68 D(20,9,11,8) 52.0828 -DE/DX = 0.0 ! ! D69 D(20,9,11,12) -49.9355 -DE/DX = 0.0 ! ! D70 D(20,9,11,14) 158.3302 -DE/DX = 0.0 ! ! D71 D(20,9,11,21) 22.4643 -DE/DX = 0.0 ! ! D72 D(20,9,11,23) -0.0006 -DE/DX = 0.0 ! ! D73 D(5,9,13,16) 68.9017 -DE/DX = 0.0 ! ! D74 D(5,9,13,17) -111.6805 -DE/DX = 0.0 ! ! D75 D(6,9,13,16) 45.689 -DE/DX = 0.0 ! ! D76 D(6,9,13,17) -134.8931 -DE/DX = 0.0 ! ! D77 D(10,9,13,16) -25.4435 -DE/DX = 0.0 ! ! D78 D(10,9,13,17) 153.9743 -DE/DX = 0.0 ! ! D79 D(11,9,13,16) -179.0923 -DE/DX = 0.0 ! ! D80 D(11,9,13,17) 0.3256 -DE/DX = 0.0 ! ! D81 D(18,9,13,16) 72.6361 -DE/DX = 0.0 ! ! D82 D(18,9,13,17) -107.9461 -DE/DX = 0.0 ! ! D83 D(20,9,13,16) 41.6634 -DE/DX = 0.0 ! ! D84 D(20,9,13,17) -138.9187 -DE/DX = 0.0 ! ! D85 D(6,9,18,19) 5.8912 -DE/DX = 0.0 ! ! D86 D(6,9,18,21) 151.4298 -DE/DX = 0.0 ! ! D87 D(10,9,18,19) 87.2441 -DE/DX = 0.0 ! ! D88 D(10,9,18,21) -127.2173 -DE/DX = 0.0 ! ! D89 D(11,9,18,19) -145.5375 -DE/DX = 0.0 ! ! D90 D(11,9,18,21) 0.0011 -DE/DX = 0.0 ! ! D91 D(13,9,18,19) -30.8087 -DE/DX = 0.0 ! ! D92 D(13,9,18,21) 114.7299 -DE/DX = 0.0 ! ! D93 D(7,11,14,15) -68.9005 -DE/DX = 0.0 ! ! D94 D(7,11,14,17) 111.6819 -DE/DX = 0.0 ! ! D95 D(8,11,14,15) -45.6871 -DE/DX = 0.0 ! ! D96 D(8,11,14,17) 134.8953 -DE/DX = 0.0 ! ! D97 D(9,11,14,15) 179.0938 -DE/DX = 0.0 ! ! D98 D(9,11,14,17) -0.3238 -DE/DX = 0.0 ! ! D99 D(12,11,14,15) 25.4436 -DE/DX = 0.0 ! ! D100 D(12,11,14,17) -153.974 -DE/DX = 0.0 ! ! D101 D(21,11,14,15) -72.6375 -DE/DX = 0.0 ! ! D102 D(21,11,14,17) 107.9449 -DE/DX = 0.0 ! ! D103 D(23,11,14,15) -41.666 -DE/DX = 0.0 ! ! D104 D(23,11,14,17) 138.9164 -DE/DX = 0.0 ! ! D105 D(8,11,21,18) -151.4309 -DE/DX = 0.0 ! ! D106 D(8,11,21,22) -5.894 -DE/DX = 0.0 ! ! D107 D(9,11,21,18) 0.0011 -DE/DX = 0.0 ! ! D108 D(9,11,21,22) 145.538 -DE/DX = 0.0 ! ! D109 D(12,11,21,18) 127.2203 -DE/DX = 0.0 ! ! D110 D(12,11,21,22) -87.2428 -DE/DX = 0.0 ! ! D111 D(14,11,21,18) -114.726 -DE/DX = 0.0 ! ! D112 D(14,11,21,22) 30.8109 -DE/DX = 0.0 ! ! D113 D(9,13,17,14) -0.5284 -DE/DX = 0.0 ! ! D114 D(16,13,17,14) 179.0109 -DE/DX = 0.0 ! ! D115 D(11,14,17,13) 0.5277 -DE/DX = 0.0 ! ! D116 D(15,14,17,13) -179.0113 -DE/DX = 0.0 ! ! D117 D(5,18,21,7) -0.0001 -DE/DX = 0.0 ! ! D118 D(5,18,21,11) 47.2883 -DE/DX = 0.0 ! ! D119 D(5,18,21,22) -119.8093 -DE/DX = 0.0 ! ! D120 D(5,18,21,23) 123.8294 -DE/DX = 0.0 ! ! D121 D(9,18,21,7) -47.289 -DE/DX = 0.0 ! ! D122 D(9,18,21,11) -0.0005 -DE/DX = 0.0 ! ! D123 D(9,18,21,22) -167.0982 -DE/DX = 0.0 ! ! D124 D(9,18,21,23) 76.5406 -DE/DX = 0.0 ! ! D125 D(19,18,21,7) 119.809 -DE/DX = 0.0 ! ! D126 D(19,18,21,11) 167.0974 -DE/DX = 0.0 ! ! D127 D(19,18,21,22) -0.0002 -DE/DX = 0.0 ! ! D128 D(19,18,21,23) -116.3614 -DE/DX = 0.0 ! ! D129 D(20,18,21,7) -123.8291 -DE/DX = 0.0 ! ! D130 D(20,18,21,11) -76.5407 -DE/DX = 0.0 ! ! D131 D(20,18,21,22) 116.3617 -DE/DX = 0.0 ! ! D132 D(20,18,21,23) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034595 0.744289 -0.366882 2 1 0 1.475166 1.299361 -1.209011 3 6 0 1.091271 -0.651439 -0.335073 4 1 0 1.576923 -1.206704 -1.151904 5 6 0 0.348179 -1.318838 0.636002 6 1 0 0.227267 -2.413191 0.581380 7 6 0 0.238078 1.392740 0.574215 8 1 0 0.028974 2.470075 0.470118 9 6 0 -1.603506 -0.761359 -0.109665 10 1 0 -2.049428 -1.407513 0.650686 11 6 0 -1.660629 0.645616 -0.141763 12 1 0 -2.158835 1.287463 0.589208 13 6 0 -1.484113 -1.224522 -1.519997 14 6 0 -1.576524 1.052247 -1.571925 15 8 0 -1.593353 2.119152 -2.164546 16 8 0 -1.413381 -2.315182 -2.063376 17 8 0 -1.463605 -0.102266 -2.371631 18 6 0 0.151612 -0.699836 1.977594 19 1 0 1.015076 -1.018495 2.626458 20 1 0 -0.775733 -1.109800 2.459069 21 6 0 0.089839 0.821480 1.942923 22 1 0 0.923447 1.238219 2.575034 23 1 0 -0.868564 1.176415 2.406974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397240 2.171811 0.000000 4 H 2.171808 2.508780 1.100631 0.000000 5 C 2.394460 3.395459 1.393053 2.172325 0.000000 6 H 3.394209 4.306482 2.165677 2.506283 1.102366 7 C 1.393051 2.172326 2.394454 3.395453 2.714516 8 H 2.165682 2.506294 3.394209 4.306483 3.805952 9 C 3.048395 3.864369 2.706421 3.376348 2.162377 10 H 3.895753 4.817510 3.377478 4.054637 2.399291 11 C 2.706408 3.376330 3.048389 3.864352 2.915357 12 H 3.377446 4.054589 3.895745 4.817492 3.616644 13 C 3.398496 3.901799 2.892243 3.083140 2.830993 14 C 2.892215 3.083112 3.398452 3.901731 3.768483 15 O 3.468134 3.316762 4.269701 4.705041 4.840701 16 O 4.269782 4.705164 3.468192 3.316840 3.373786 17 O 3.313106 3.457256 3.313088 3.457214 3.715975 18 C 2.891665 3.987861 2.496744 3.475944 1.490527 19 H 3.473884 4.504993 2.985164 3.824541 2.120583 20 H 3.834179 4.932080 3.391611 4.310859 2.151847 21 C 2.496742 3.475943 2.891647 3.987844 2.521060 22 H 2.985162 3.824543 3.473859 4.504969 3.260263 23 H 3.391611 4.310862 3.834165 4.932066 3.292885 6 7 8 9 10 6 H 0.000000 7 C 3.805953 0.000000 8 H 4.888556 1.102366 0.000000 9 C 2.560825 2.915350 3.666511 0.000000 10 H 2.489886 3.616621 4.403186 1.092930 0.000000 11 C 3.666523 2.162384 2.560821 1.408500 2.234833 12 H 4.403224 2.399271 2.489832 2.234834 2.697896 13 C 2.959314 3.768517 4.460946 1.489231 2.250540 14 C 4.460901 2.831012 2.959358 2.329827 3.348739 15 O 5.603293 3.373814 3.113928 3.538358 4.535515 16 O 3.113851 4.840752 5.603361 2.503497 2.931646 17 O 4.113356 3.716016 4.113425 2.360183 3.343839 18 C 2.211498 2.521076 3.512244 2.727797 2.665721 19 H 2.597723 3.260289 4.218094 3.795979 3.666905 20 H 2.496108 3.292900 4.173605 2.721215 2.231855 21 C 3.512233 1.490528 2.211497 3.096113 3.348843 22 H 4.218070 2.120586 2.597734 4.194212 4.420520 23 H 4.173597 2.151850 2.496105 3.260150 3.340010 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 C 2.329829 3.348740 0.000000 14 C 1.489223 2.250534 2.279235 0.000000 15 O 2.503494 2.931661 3.406983 1.220561 0.000000 16 O 3.538368 4.535521 1.220575 3.407009 4.439137 17 O 2.360182 3.343839 1.408958 1.408964 2.234819 18 C 3.096148 3.348902 3.896670 4.319182 5.305556 19 H 4.194247 4.420582 4.845769 5.350773 6.293047 20 H 3.260192 3.340093 4.043256 4.643772 5.698460 21 C 2.727816 2.665750 4.319174 3.896687 4.624758 22 H 3.795999 3.666933 5.350768 4.845793 5.438193 23 H 2.721245 2.231906 4.643759 4.043298 4.723649 16 17 18 19 20 16 O 0.000000 17 O 2.234847 0.000000 18 C 4.624714 4.677796 0.000000 19 H 5.438138 5.653692 1.126116 0.000000 20 H 4.723562 4.982364 1.122434 1.800931 0.000000 21 C 5.305539 4.677806 1.522965 2.169975 2.178409 22 H 6.293033 5.653708 2.169958 2.259158 2.900664 23 H 5.698429 4.982385 2.178404 2.900673 2.288692 21 22 23 21 C 0.000000 22 H 1.126116 0.000000 23 H 1.122435 1.800935 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 0.846119 -0.698673 1.436041 2 1 0 0.349045 -1.254476 2.245602 3 6 0 0.846105 0.698567 1.436084 4 1 0 0.349010 1.254304 2.245677 5 6 0 1.303452 1.357248 0.296975 6 1 0 1.153353 2.444270 0.191786 7 6 0 1.303492 -1.357268 0.296894 8 1 0 1.153429 -2.444286 0.191623 9 6 0 -0.277307 0.704255 -1.026156 10 1 0 0.142243 1.348959 -1.802578 11 6 0 -0.277316 -0.704245 -1.026175 12 1 0 0.142232 -1.348937 -1.802607 13 6 0 -1.466983 1.139617 -0.243252 14 6 0 -1.466974 -1.139618 -0.243265 15 8 0 -1.949497 -2.219557 0.057857 16 8 0 -1.949491 2.219580 0.057857 17 8 0 -2.154897 -0.000002 0.218489 18 6 0 2.401711 0.761521 -0.515803 19 1 0 3.376295 1.129628 -0.088229 20 1 0 2.352477 1.144418 -1.569759 21 6 0 2.401728 -0.761444 -0.515846 22 1 0 3.376329 -1.129530 -0.088293 23 1 0 2.352511 -1.144274 -1.569828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8580963 0.6509532 ********************************************************************** 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 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 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 -0.44567 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 -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150355 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150352 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083420 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 3.678885 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678881 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265260 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265270 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258666 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900621 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909899 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900621 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909899 Mulliken atomic charges: 1 1 C -0.150355 2 H 0.152715 3 C -0.150352 4 H 0.152714 5 C -0.083420 6 H 0.138724 7 C -0.083415 8 H 0.138723 9 C -0.206892 10 H 0.173268 11 C -0.206900 12 H 0.173268 13 C 0.321115 14 C 0.321119 15 O -0.265260 16 O -0.265270 17 O -0.258666 18 C -0.140038 19 H 0.099379 20 H 0.090101 21 C -0.140039 22 H 0.099379 23 H 0.090101 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 3 C 0.002362 5 C 0.055304 7 C 0.055309 9 C -0.033624 11 C -0.033632 13 C 0.321115 14 C 0.321119 15 O -0.265260 16 O -0.265270 17 O -0.258666 18 C 0.049442 21 C 0.049441 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9278 Tot= 6.1663 N-N= 4.686221649647D+02 E-N=-7.403594078581D+02 KE=-1.462053819703D+02 1|1|UNPC-CH-135-28|FTS|RAM1|ZDO|C10H10O3|RS307|19-Feb-2010|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1 |C,1.0345945061,0.7442887575,-0.3668821008|H,1.4751656592,1.2993613859 ,-1.2090105207|C,1.0912709972,-0.6514389644,-0.3350730959|H,1.57692317 23,-1.2067035104,-1.1519040914|C,0.3481786643,-1.3188381802,0.63600231 89|H,0.227267462,-2.4131907388,0.5813796748|C,0.238077589,1.3927400034 ,0.5742147609|H,0.028974391,2.4700747448,0.4701181329|C,-1.6035059798, -0.7613587236,-0.1096652009|H,-2.0494280775,-1.4075125548,0.6506862134 |C,-1.6606288587,0.6456162984,-0.1417630696|H,-2.1588352414,1.28746295 79,0.5892075701|C,-1.4841133631,-1.2245220093,-1.5199965865|C,-1.57652 3953,1.0522467135,-1.5719245429|O,-1.5933527969,2.1191517629,-2.164545 8959|O,-1.4133812531,-2.3151815537,-2.0633757327|O,-1.4636048287,-0.10 22655871,-2.3716310874|C,0.1516120153,-0.6998360274,1.97759425|H,1.015 0757926,-1.0184948127,2.6264581113|H,-0.7757332774,-1.1097998788,2.459 0685685|C,0.0898394623,0.8214804953,1.942922805|H,0.9234467608,1.23821 86133,2.5750341672|H,-0.8685642326,1.1764150082,2.4069736518||Version= IA32W-G09RevA.02|State=1-A|HF=-0.0515048|RMSD=4.674e-009|RMSF=3.824e-0 06|Dipole=0.463788,0.0731802,2.3801417|PG=C01 [X(C10H10O3)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 5 minutes 57.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 13:50:30 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: E:\Module 3\diels alder\maleic_TS_endo2.chk Charge = 0 Multiplicity = 1 C,0,1.0345945061,0.7442887575,-0.3668821008 H,0,1.4751656592,1.2993613859,-1.2090105207 C,0,1.0912709972,-0.6514389644,-0.3350730959 H,0,1.5769231723,-1.2067035104,-1.1519040914 C,0,0.3481786643,-1.3188381802,0.6360023189 H,0,0.227267462,-2.4131907388,0.5813796748 C,0,0.238077589,1.3927400034,0.5742147609 H,0,0.028974391,2.4700747448,0.4701181329 C,0,-1.6035059798,-0.7613587236,-0.1096652009 H,0,-2.0494280775,-1.4075125548,0.6506862134 C,0,-1.6606288587,0.6456162984,-0.1417630696 H,0,-2.1588352414,1.2874629579,0.5892075701 C,0,-1.4841133631,-1.2245220093,-1.5199965865 C,0,-1.576523953,1.0522467135,-1.5719245429 O,0,-1.5933527969,2.1191517629,-2.1645458959 O,0,-1.4133812531,-2.3151815537,-2.0633757327 O,0,-1.4636048287,-0.1022655871,-2.3716310874 C,0,0.1516120153,-0.6998360274,1.97759425 H,0,1.0150757926,-1.0184948127,2.6264581113 H,0,-0.7757332774,-1.1097998788,2.4590685685 C,0,0.0898394623,0.8214804953,1.942922805 H,0,0.9234467608,1.2382186133,2.5750341672 H,0,-0.8685642326,1.1764150082,2.4069736518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.5608 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(7,21) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.5608 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.7278 calculate D2E/DX2 analytically ! ! R18 R(9,20) 2.7212 calculate D2E/DX2 analytically ! ! R19 R(10,13) 2.2505 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(11,21) 2.7278 calculate D2E/DX2 analytically ! ! R23 R(11,23) 2.7212 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.409 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.409 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R32 R(21,23) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3286 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7316 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.2162 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3283 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2165 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7314 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.9719 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 96.7512 calculate D2E/DX2 analytically ! ! A9 A(3,5,18) 119.9217 calculate D2E/DX2 analytically ! ! A10 A(6,5,18) 116.2575 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 119.9725 calculate D2E/DX2 analytically ! ! A12 A(1,7,11) 96.7503 calculate D2E/DX2 analytically ! ! A13 A(1,7,21) 119.9215 calculate D2E/DX2 analytically ! ! A14 A(8,7,21) 116.2574 calculate D2E/DX2 analytically ! ! A15 A(5,9,10) 88.6207 calculate D2E/DX2 analytically ! ! A16 A(5,9,11) 107.5773 calculate D2E/DX2 analytically ! ! A17 A(5,9,13) 100.0221 calculate D2E/DX2 analytically ! ! A18 A(5,9,20) 50.7224 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 73.8948 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 132.8034 calculate D2E/DX2 analytically ! ! A21 A(6,9,13) 89.8641 calculate D2E/DX2 analytically ! ! A22 A(6,9,18) 49.3128 calculate D2E/DX2 analytically ! ! A23 A(6,9,20) 56.3032 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 126.1485 calculate D2E/DX2 analytically ! ! A25 A(10,9,13) 120.5094 calculate D2E/DX2 analytically ! ! A26 A(10,9,18) 75.1385 calculate D2E/DX2 analytically ! ! A27 A(10,9,20) 52.5328 calculate D2E/DX2 analytically ! ! A28 A(11,9,13) 106.9982 calculate D2E/DX2 analytically ! ! A29 A(11,9,18) 91.2034 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 99.3088 calculate D2E/DX2 analytically ! ! A31 A(13,9,18) 132.8494 calculate D2E/DX2 analytically ! ! A32 A(13,9,20) 146.0724 calculate D2E/DX2 analytically ! ! A33 A(7,11,9) 107.5765 calculate D2E/DX2 analytically ! ! A34 A(7,11,12) 88.6192 calculate D2E/DX2 analytically ! ! A35 A(7,11,14) 100.0231 calculate D2E/DX2 analytically ! ! A36 A(7,11,23) 50.7219 calculate D2E/DX2 analytically ! ! A37 A(8,11,9) 132.8027 calculate D2E/DX2 analytically ! ! A38 A(8,11,12) 73.8921 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 89.8664 calculate D2E/DX2 analytically ! ! A40 A(8,11,21) 49.3126 calculate D2E/DX2 analytically ! ! A41 A(8,11,23) 56.3028 calculate D2E/DX2 analytically ! ! A42 A(9,11,12) 126.1486 calculate D2E/DX2 analytically ! ! A43 A(9,11,14) 106.9986 calculate D2E/DX2 analytically ! ! A44 A(9,11,21) 91.201 calculate D2E/DX2 analytically ! ! A45 A(9,11,23) 99.3054 calculate D2E/DX2 analytically ! ! A46 A(12,11,14) 120.5096 calculate D2E/DX2 analytically ! ! A47 A(12,11,21) 75.1391 calculate D2E/DX2 analytically ! ! A48 A(12,11,23) 52.5341 calculate D2E/DX2 analytically ! ! A49 A(14,11,21) 132.8498 calculate D2E/DX2 analytically ! ! A50 A(14,11,23) 146.0745 calculate D2E/DX2 analytically ! ! A51 A(9,13,16) 134.7608 calculate D2E/DX2 analytically ! ! A52 A(9,13,17) 109.0179 calculate D2E/DX2 analytically ! ! A53 A(16,13,17) 116.2191 calculate D2E/DX2 analytically ! ! A54 A(11,14,15) 134.7627 calculate D2E/DX2 analytically ! ! A55 A(11,14,17) 109.0179 calculate D2E/DX2 analytically ! ! A56 A(15,14,17) 116.2172 calculate D2E/DX2 analytically ! ! A57 A(13,17,14) 107.9646 calculate D2E/DX2 analytically ! ! A58 A(5,18,19) 107.4569 calculate D2E/DX2 analytically ! ! A59 A(5,18,20) 110.0821 calculate D2E/DX2 analytically ! ! A60 A(5,18,21) 113.5594 calculate D2E/DX2 analytically ! ! A61 A(9,18,19) 158.1041 calculate D2E/DX2 analytically ! ! A62 A(9,18,21) 88.7974 calculate D2E/DX2 analytically ! ! A63 A(19,18,20) 106.4379 calculate D2E/DX2 analytically ! ! A64 A(19,18,21) 109.0797 calculate D2E/DX2 analytically ! ! A65 A(20,18,21) 109.9442 calculate D2E/DX2 analytically ! ! A66 A(7,21,18) 113.5604 calculate D2E/DX2 analytically ! ! A67 A(7,21,22) 107.4571 calculate D2E/DX2 analytically ! ! A68 A(7,21,23) 110.0822 calculate D2E/DX2 analytically ! ! A69 A(11,21,18) 88.7982 calculate D2E/DX2 analytically ! ! A70 A(11,21,22) 158.1042 calculate D2E/DX2 analytically ! ! A71 A(18,21,22) 109.0784 calculate D2E/DX2 analytically ! ! A72 A(18,21,23) 109.9437 calculate D2E/DX2 analytically ! ! A73 A(22,21,23) 106.4382 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.3253 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.3253 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 1.0573 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 104.4025 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,21) -156.0385 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.228 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -65.8828 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,21) 33.6762 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.2277 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 65.8813 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,18) -33.6775 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -1.0564 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -104.4028 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,18) 156.0384 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 174.7908 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -57.5241 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,13) 54.031 calculate D2E/DX2 analytically ! ! D20 D(3,5,9,20) -145.2385 calculate D2E/DX2 analytically ! ! D21 D(3,5,18,19) -88.5151 calculate D2E/DX2 analytically ! ! D22 D(3,5,18,20) 155.9659 calculate D2E/DX2 analytically ! ! D23 D(3,5,18,21) 32.2119 calculate D2E/DX2 analytically ! ! D24 D(6,5,18,19) 69.4018 calculate D2E/DX2 analytically ! ! D25 D(6,5,18,20) -46.1172 calculate D2E/DX2 analytically ! ! D26 D(6,5,18,21) -169.8712 calculate D2E/DX2 analytically ! ! D27 D(1,7,11,9) 57.528 calculate D2E/DX2 analytically ! ! D28 D(1,7,11,12) -174.7875 calculate D2E/DX2 analytically ! ! D29 D(1,7,11,14) -54.0276 calculate D2E/DX2 analytically ! ! D30 D(1,7,11,23) 145.2384 calculate D2E/DX2 analytically ! ! D31 D(1,7,21,18) -32.2114 calculate D2E/DX2 analytically ! ! D32 D(1,7,21,22) 88.5149 calculate D2E/DX2 analytically ! ! D33 D(1,7,21,23) -155.9656 calculate D2E/DX2 analytically ! ! D34 D(8,7,21,18) 169.8706 calculate D2E/DX2 analytically ! ! D35 D(8,7,21,22) -69.4031 calculate D2E/DX2 analytically ! ! D36 D(8,7,21,23) 46.1164 calculate D2E/DX2 analytically ! ! D37 D(5,9,11,7) -0.002 calculate D2E/DX2 analytically ! ! D38 D(5,9,11,8) 0.4735 calculate D2E/DX2 analytically ! ! D39 D(5,9,11,12) -101.5448 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,14) 106.721 calculate D2E/DX2 analytically ! ! D41 D(5,9,11,21) -29.145 calculate D2E/DX2 analytically ! ! D42 D(5,9,11,23) -51.6099 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,7) -0.48 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,8) -0.0044 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,12) -102.0227 calculate D2E/DX2 analytically ! ! D46 D(6,9,11,14) 106.243 calculate D2E/DX2 analytically ! ! D47 D(6,9,11,21) -29.6229 calculate D2E/DX2 analytically ! ! D48 D(6,9,11,23) -52.0878 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,7) 101.5433 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,8) 102.0188 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) 0.0006 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,14) -151.7337 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,21) 72.4003 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) 49.9355 calculate D2E/DX2 analytically ! ! D55 D(13,9,11,7) -106.7241 calculate D2E/DX2 analytically ! ! D56 D(13,9,11,8) -106.2485 calculate D2E/DX2 analytically ! ! D57 D(13,9,11,12) 151.7332 calculate D2E/DX2 analytically ! ! D58 D(13,9,11,14) -0.0011 calculate D2E/DX2 analytically ! ! D59 D(13,9,11,21) -135.867 calculate D2E/DX2 analytically ! ! D60 D(13,9,11,23) -158.3319 calculate D2E/DX2 analytically ! ! D61 D(18,9,11,7) 29.1424 calculate D2E/DX2 analytically ! ! D62 D(18,9,11,8) 29.6179 calculate D2E/DX2 analytically ! ! D63 D(18,9,11,12) -72.4004 calculate D2E/DX2 analytically ! ! D64 D(18,9,11,14) 135.8654 calculate D2E/DX2 analytically ! ! D65 D(18,9,11,21) -0.0006 calculate D2E/DX2 analytically ! ! D66 D(18,9,11,23) -22.4655 calculate D2E/DX2 analytically ! ! D67 D(20,9,11,7) 51.6072 calculate D2E/DX2 analytically ! ! D68 D(20,9,11,8) 52.0828 calculate D2E/DX2 analytically ! ! D69 D(20,9,11,12) -49.9355 calculate D2E/DX2 analytically ! ! D70 D(20,9,11,14) 158.3302 calculate D2E/DX2 analytically ! ! D71 D(20,9,11,21) 22.4643 calculate D2E/DX2 analytically ! ! D72 D(20,9,11,23) -0.0006 calculate D2E/DX2 analytically ! ! D73 D(5,9,13,16) 68.9017 calculate D2E/DX2 analytically ! ! D74 D(5,9,13,17) -111.6805 calculate D2E/DX2 analytically ! ! D75 D(6,9,13,16) 45.689 calculate D2E/DX2 analytically ! ! D76 D(6,9,13,17) -134.8931 calculate D2E/DX2 analytically ! ! D77 D(10,9,13,16) -25.4435 calculate D2E/DX2 analytically ! ! D78 D(10,9,13,17) 153.9743 calculate D2E/DX2 analytically ! ! D79 D(11,9,13,16) -179.0923 calculate D2E/DX2 analytically ! ! D80 D(11,9,13,17) 0.3256 calculate D2E/DX2 analytically ! ! D81 D(18,9,13,16) 72.6361 calculate D2E/DX2 analytically ! ! D82 D(18,9,13,17) -107.9461 calculate D2E/DX2 analytically ! ! D83 D(20,9,13,16) 41.6634 calculate D2E/DX2 analytically ! ! D84 D(20,9,13,17) -138.9187 calculate D2E/DX2 analytically ! ! D85 D(6,9,18,19) 5.8912 calculate D2E/DX2 analytically ! ! D86 D(6,9,18,21) 151.4298 calculate D2E/DX2 analytically ! ! D87 D(10,9,18,19) 87.2441 calculate D2E/DX2 analytically ! ! D88 D(10,9,18,21) -127.2173 calculate D2E/DX2 analytically ! ! D89 D(11,9,18,19) -145.5375 calculate D2E/DX2 analytically ! ! D90 D(11,9,18,21) 0.0011 calculate D2E/DX2 analytically ! ! D91 D(13,9,18,19) -30.8087 calculate D2E/DX2 analytically ! ! D92 D(13,9,18,21) 114.7299 calculate D2E/DX2 analytically ! ! D93 D(7,11,14,15) -68.9005 calculate D2E/DX2 analytically ! ! D94 D(7,11,14,17) 111.6819 calculate D2E/DX2 analytically ! ! D95 D(8,11,14,15) -45.6871 calculate D2E/DX2 analytically ! ! D96 D(8,11,14,17) 134.8953 calculate D2E/DX2 analytically ! ! D97 D(9,11,14,15) 179.0938 calculate D2E/DX2 analytically ! ! D98 D(9,11,14,17) -0.3238 calculate D2E/DX2 analytically ! ! D99 D(12,11,14,15) 25.4436 calculate D2E/DX2 analytically ! ! D100 D(12,11,14,17) -153.974 calculate D2E/DX2 analytically ! ! D101 D(21,11,14,15) -72.6375 calculate D2E/DX2 analytically ! ! D102 D(21,11,14,17) 107.9449 calculate D2E/DX2 analytically ! ! D103 D(23,11,14,15) -41.666 calculate D2E/DX2 analytically ! ! D104 D(23,11,14,17) 138.9164 calculate D2E/DX2 analytically ! ! D105 D(8,11,21,18) -151.4309 calculate D2E/DX2 analytically ! ! D106 D(8,11,21,22) -5.894 calculate D2E/DX2 analytically ! ! D107 D(9,11,21,18) 0.0011 calculate D2E/DX2 analytically ! ! D108 D(9,11,21,22) 145.538 calculate D2E/DX2 analytically ! ! D109 D(12,11,21,18) 127.2203 calculate D2E/DX2 analytically ! ! D110 D(12,11,21,22) -87.2428 calculate D2E/DX2 analytically ! ! D111 D(14,11,21,18) -114.726 calculate D2E/DX2 analytically ! ! D112 D(14,11,21,22) 30.8109 calculate D2E/DX2 analytically ! ! D113 D(9,13,17,14) -0.5284 calculate D2E/DX2 analytically ! ! D114 D(16,13,17,14) 179.0109 calculate D2E/DX2 analytically ! ! D115 D(11,14,17,13) 0.5277 calculate D2E/DX2 analytically ! ! D116 D(15,14,17,13) -179.0113 calculate D2E/DX2 analytically ! ! D117 D(5,18,21,7) -0.0001 calculate D2E/DX2 analytically ! ! D118 D(5,18,21,11) 47.2883 calculate D2E/DX2 analytically ! ! D119 D(5,18,21,22) -119.8093 calculate D2E/DX2 analytically ! ! D120 D(5,18,21,23) 123.8294 calculate D2E/DX2 analytically ! ! D121 D(9,18,21,7) -47.289 calculate D2E/DX2 analytically ! ! D122 D(9,18,21,11) -0.0005 calculate D2E/DX2 analytically ! ! D123 D(9,18,21,22) -167.0982 calculate D2E/DX2 analytically ! ! D124 D(9,18,21,23) 76.5406 calculate D2E/DX2 analytically ! ! D125 D(19,18,21,7) 119.809 calculate D2E/DX2 analytically ! ! D126 D(19,18,21,11) 167.0974 calculate D2E/DX2 analytically ! ! D127 D(19,18,21,22) -0.0002 calculate D2E/DX2 analytically ! ! D128 D(19,18,21,23) -116.3614 calculate D2E/DX2 analytically ! ! D129 D(20,18,21,7) -123.8291 calculate D2E/DX2 analytically ! ! D130 D(20,18,21,11) -76.5407 calculate D2E/DX2 analytically ! ! D131 D(20,18,21,22) 116.3617 calculate D2E/DX2 analytically ! ! D132 D(20,18,21,23) 0.0004 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 1.034595 0.744289 -0.366882 2 1 0 1.475166 1.299361 -1.209011 3 6 0 1.091271 -0.651439 -0.335073 4 1 0 1.576923 -1.206704 -1.151904 5 6 0 0.348179 -1.318838 0.636002 6 1 0 0.227267 -2.413191 0.581380 7 6 0 0.238078 1.392740 0.574215 8 1 0 0.028974 2.470075 0.470118 9 6 0 -1.603506 -0.761359 -0.109665 10 1 0 -2.049428 -1.407513 0.650686 11 6 0 -1.660629 0.645616 -0.141763 12 1 0 -2.158835 1.287463 0.589208 13 6 0 -1.484113 -1.224522 -1.519997 14 6 0 -1.576524 1.052247 -1.571925 15 8 0 -1.593353 2.119152 -2.164546 16 8 0 -1.413381 -2.315182 -2.063376 17 8 0 -1.463605 -0.102266 -2.371631 18 6 0 0.151612 -0.699836 1.977594 19 1 0 1.015076 -1.018495 2.626458 20 1 0 -0.775733 -1.109800 2.459069 21 6 0 0.089839 0.821480 1.942923 22 1 0 0.923447 1.238219 2.575034 23 1 0 -0.868564 1.176415 2.406974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397240 2.171811 0.000000 4 H 2.171808 2.508780 1.100631 0.000000 5 C 2.394460 3.395459 1.393053 2.172325 0.000000 6 H 3.394209 4.306482 2.165677 2.506283 1.102366 7 C 1.393051 2.172326 2.394454 3.395453 2.714516 8 H 2.165682 2.506294 3.394209 4.306483 3.805952 9 C 3.048395 3.864369 2.706421 3.376348 2.162377 10 H 3.895753 4.817510 3.377478 4.054637 2.399291 11 C 2.706408 3.376330 3.048389 3.864352 2.915357 12 H 3.377446 4.054589 3.895745 4.817492 3.616644 13 C 3.398496 3.901799 2.892243 3.083140 2.830993 14 C 2.892215 3.083112 3.398452 3.901731 3.768483 15 O 3.468134 3.316762 4.269701 4.705041 4.840701 16 O 4.269782 4.705164 3.468192 3.316840 3.373786 17 O 3.313106 3.457256 3.313088 3.457214 3.715975 18 C 2.891665 3.987861 2.496744 3.475944 1.490527 19 H 3.473884 4.504993 2.985164 3.824541 2.120583 20 H 3.834179 4.932080 3.391611 4.310859 2.151847 21 C 2.496742 3.475943 2.891647 3.987844 2.521060 22 H 2.985162 3.824543 3.473859 4.504969 3.260263 23 H 3.391611 4.310862 3.834165 4.932066 3.292885 6 7 8 9 10 6 H 0.000000 7 C 3.805953 0.000000 8 H 4.888556 1.102366 0.000000 9 C 2.560825 2.915350 3.666511 0.000000 10 H 2.489886 3.616621 4.403186 1.092930 0.000000 11 C 3.666523 2.162384 2.560821 1.408500 2.234833 12 H 4.403224 2.399271 2.489832 2.234834 2.697896 13 C 2.959314 3.768517 4.460946 1.489231 2.250540 14 C 4.460901 2.831012 2.959358 2.329827 3.348739 15 O 5.603293 3.373814 3.113928 3.538358 4.535515 16 O 3.113851 4.840752 5.603361 2.503497 2.931646 17 O 4.113356 3.716016 4.113425 2.360183 3.343839 18 C 2.211498 2.521076 3.512244 2.727797 2.665721 19 H 2.597723 3.260289 4.218094 3.795979 3.666905 20 H 2.496108 3.292900 4.173605 2.721215 2.231855 21 C 3.512233 1.490528 2.211497 3.096113 3.348843 22 H 4.218070 2.120586 2.597734 4.194212 4.420520 23 H 4.173597 2.151850 2.496105 3.260150 3.340010 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 C 2.329829 3.348740 0.000000 14 C 1.489223 2.250534 2.279235 0.000000 15 O 2.503494 2.931661 3.406983 1.220561 0.000000 16 O 3.538368 4.535521 1.220575 3.407009 4.439137 17 O 2.360182 3.343839 1.408958 1.408964 2.234819 18 C 3.096148 3.348902 3.896670 4.319182 5.305556 19 H 4.194247 4.420582 4.845769 5.350773 6.293047 20 H 3.260192 3.340093 4.043256 4.643772 5.698460 21 C 2.727816 2.665750 4.319174 3.896687 4.624758 22 H 3.795999 3.666933 5.350768 4.845793 5.438193 23 H 2.721245 2.231906 4.643759 4.043298 4.723649 16 17 18 19 20 16 O 0.000000 17 O 2.234847 0.000000 18 C 4.624714 4.677796 0.000000 19 H 5.438138 5.653692 1.126116 0.000000 20 H 4.723562 4.982364 1.122434 1.800931 0.000000 21 C 5.305539 4.677806 1.522965 2.169975 2.178409 22 H 6.293033 5.653708 2.169958 2.259158 2.900664 23 H 5.698429 4.982385 2.178404 2.900673 2.288692 21 22 23 21 C 0.000000 22 H 1.126116 0.000000 23 H 1.122435 1.800935 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 0.846119 -0.698673 1.436041 2 1 0 0.349045 -1.254476 2.245602 3 6 0 0.846105 0.698567 1.436084 4 1 0 0.349010 1.254304 2.245677 5 6 0 1.303452 1.357248 0.296975 6 1 0 1.153353 2.444270 0.191786 7 6 0 1.303492 -1.357268 0.296894 8 1 0 1.153429 -2.444286 0.191623 9 6 0 -0.277307 0.704255 -1.026156 10 1 0 0.142243 1.348959 -1.802578 11 6 0 -0.277316 -0.704245 -1.026175 12 1 0 0.142232 -1.348937 -1.802607 13 6 0 -1.466983 1.139617 -0.243252 14 6 0 -1.466974 -1.139618 -0.243265 15 8 0 -1.949497 -2.219557 0.057857 16 8 0 -1.949491 2.219580 0.057857 17 8 0 -2.154897 -0.000002 0.218489 18 6 0 2.401711 0.761521 -0.515803 19 1 0 3.376295 1.129628 -0.088229 20 1 0 2.352477 1.144418 -1.569759 21 6 0 2.401728 -0.761444 -0.515846 22 1 0 3.376329 -1.129530 -0.088293 23 1 0 2.352511 -1.144274 -1.569828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8580963 0.6509532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 468.6221649647 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: E:\Module 3\diels alder\maleic_TS_ endo2.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=895364. SCF Done: E(RAM1) = -0.515048017218E-01 A.U. after 2 cycles Convg = 0.7167D-09 -V/T = 0.9996 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=810656. 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 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 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 -0.44567 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 -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150355 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150352 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083420 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 3.678885 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678881 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265260 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265270 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258666 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900621 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909899 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900621 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909899 Mulliken atomic charges: 1 1 C -0.150355 2 H 0.152715 3 C -0.150352 4 H 0.152714 5 C -0.083420 6 H 0.138724 7 C -0.083415 8 H 0.138723 9 C -0.206892 10 H 0.173268 11 C -0.206900 12 H 0.173268 13 C 0.321115 14 C 0.321119 15 O -0.265260 16 O -0.265270 17 O -0.258666 18 C -0.140038 19 H 0.099379 20 H 0.090101 21 C -0.140039 22 H 0.099379 23 H 0.090101 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 3 C 0.002362 5 C 0.055304 7 C 0.055309 9 C -0.033624 11 C -0.033632 13 C 0.321115 14 C 0.321119 15 O -0.265260 16 O -0.265270 17 O -0.258666 18 C 0.049442 21 C 0.049441 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.189002 2 H 0.147450 3 C -0.188986 4 H 0.147449 5 C -0.066519 6 H 0.098172 7 C -0.066498 8 H 0.098171 9 C -0.150689 10 H 0.116793 11 C -0.150711 12 H 0.116795 13 C 1.114999 14 C 1.115012 15 O -0.711025 16 O -0.711028 17 O -0.809750 18 C -0.041896 19 H 0.050501 20 H 0.036082 21 C -0.041905 22 H 0.050502 23 H 0.036082 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041552 2 H 0.000000 3 C -0.041537 4 H 0.000000 5 C 0.031652 6 H 0.000000 7 C 0.031672 8 H 0.000000 9 C -0.033896 10 H 0.000000 11 C -0.033916 12 H 0.000000 13 C 1.114999 14 C 1.115012 15 O -0.711025 16 O -0.711028 17 O -0.809750 18 C 0.044687 19 H 0.000000 20 H 0.000000 21 C 0.044679 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9278 Tot= 6.1663 N-N= 4.686221649647D+02 E-N=-7.403594078600D+02 KE=-1.462053819858D+02 Exact polarizability: 98.590 0.000 121.594 0.850 0.000 82.628 Approx polarizability: 66.326 0.000 116.029 0.816 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 --- -806.4069 -1.6509 -1.2284 -0.3926 -0.0104 0.4922 Low frequencies --- 1.4638 62.4284 111.7369 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5145712 23.5752743 8.9855012 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 -- -806.4069 62.4284 111.7369 Red. masses -- 6.7021 4.3328 6.8013 Frc consts -- 2.5679 0.0099 0.0500 IR Inten -- 71.5659 1.5333 3.4381 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 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 6 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 7 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 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 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 14 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.21 0.01 -0.15 16 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 19 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 20 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 21 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 22 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 23 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 4 5 6 A A A Frequencies -- 113.6028 166.3757 188.0595 Red. masses -- 7.1833 15.5206 2.2257 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2326 0.9929 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 1 -0.15 -0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 3 6 0.07 -0.08 0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 4 1 0.15 -0.07 0.08 0.07 0.00 0.03 0.00 -0.09 0.02 5 6 0.11 -0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 -0.03 6 1 0.24 -0.05 0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 7 6 -0.11 -0.07 -0.06 0.02 0.00 0.01 0.09 -0.05 0.03 8 1 -0.24 -0.05 -0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 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 6 0.02 0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 12 1 0.02 0.26 -0.12 0.04 0.00 0.04 0.06 0.02 0.04 13 6 -0.11 0.08 -0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 14 6 0.11 0.08 0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 15 8 0.32 0.02 0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 16 8 -0.32 0.02 -0.15 0.21 0.01 0.36 0.01 0.04 0.01 17 8 0.00 0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 18 6 0.02 -0.14 -0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 19 1 0.07 -0.16 -0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 20 1 -0.06 -0.16 -0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 21 6 -0.02 -0.14 0.02 0.01 0.00 -0.02 0.13 0.01 0.12 22 1 -0.07 -0.16 0.11 0.01 0.00 -0.04 0.11 0.24 0.37 23 1 0.06 -0.16 0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 7 8 9 A A A Frequencies -- 221.7877 241.4410 340.3424 Red. masses -- 4.0735 3.2208 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6961 0.6171 0.4190 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 1 0.24 0.00 0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 3 6 0.09 0.00 0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 4 1 0.24 0.00 0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 5 6 -0.10 0.00 0.09 0.16 0.08 0.15 0.08 0.03 0.07 6 1 -0.14 0.00 0.11 0.16 0.08 0.20 0.21 0.06 0.15 7 6 -0.10 0.00 0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 8 1 -0.14 0.00 0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 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 6 0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 0.14 12 1 0.04 -0.01 -0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 13 6 0.05 0.00 -0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 14 6 0.05 0.00 -0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 15 8 0.10 -0.02 -0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 16 8 0.10 0.02 -0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 17 8 0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 18 6 -0.22 0.00 -0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 19 1 -0.15 -0.01 -0.22 0.09 0.13 -0.35 0.03 0.00 -0.33 20 1 -0.36 0.00 -0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 21 6 -0.22 0.00 -0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 22 1 -0.15 0.01 -0.22 -0.09 0.13 0.35 0.03 0.00 -0.33 23 1 -0.36 0.00 -0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 10 11 12 A A A Frequencies -- 392.2931 447.5322 492.3733 Red. masses -- 10.8455 7.7056 2.1133 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4973 0.2208 0.3116 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 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 3 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 4 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 5 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 6 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 7 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 8 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 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 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 12 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 13 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 14 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 15 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 16 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 17 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 18 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 19 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 20 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 21 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 13 14 15 A A A Frequencies -- 549.6613 583.2029 600.5834 Red. masses -- 6.4141 5.5392 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8656 0.8284 0.7992 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 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 3 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 4 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 5 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 6 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 7 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 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 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 12 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 13 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 14 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 15 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 19 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 23 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 16 17 18 A A A Frequencies -- 677.8528 698.3419 732.3214 Red. masses -- 7.2715 12.1320 5.9007 Frc consts -- 1.9685 3.4859 1.8645 IR Inten -- 6.6279 1.3983 5.9373 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 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 3 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 5 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 6 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 7 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 8 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 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 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 12 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 13 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 14 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 15 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 16 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 17 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 18 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 20 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 21 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 19 20 21 A A A Frequencies -- 773.3501 800.3295 801.8217 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2949 0.9443 62.5432 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 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.07 0.40 -0.06 0.22 3 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 -0.12 0.02 -0.07 0.40 0.06 0.22 5 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 0.39 0.08 0.27 7 6 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 0.39 -0.08 0.27 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 -0.07 0.01 -0.06 11 6 -0.01 0.27 0.24 0.01 0.02 0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 0.23 -0.03 0.19 -0.07 -0.01 -0.06 13 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 -0.03 -0.07 0.12 20 1 0.03 0.00 0.01 0.35 0.26 0.02 0.12 0.08 0.01 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 -0.03 0.07 0.12 23 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 0.12 -0.08 0.01 22 23 24 A A A Frequencies -- 879.6799 895.8344 974.0064 Red. masses -- 1.5251 1.1396 1.5958 Frc consts -- 0.6953 0.5388 0.8920 IR Inten -- 1.6592 15.7482 0.1913 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 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 3 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 4 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 5 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 6 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 7 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 8 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 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 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 -0.02 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 13 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 14 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 19 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 20 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 21 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 22 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 23 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 25 26 27 A A A Frequencies -- 980.7617 982.9044 995.1561 Red. masses -- 1.3121 1.4263 1.8996 Frc consts -- 0.7436 0.8119 1.1084 IR Inten -- 1.7849 6.1688 0.0642 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 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 5 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 6 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 7 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 8 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 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 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 13 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 14 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 19 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 20 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 21 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 28 29 30 A A A Frequencies -- 1058.7408 1060.4043 1071.3854 Red. masses -- 2.1778 1.6520 1.9841 Frc consts -- 1.4383 1.0945 1.3418 IR Inten -- 1.7683 2.3212 7.1396 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 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 0.03 -0.02 0.02 3 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 4 1 -0.09 -0.16 0.08 -0.03 -0.20 0.18 -0.03 -0.02 -0.02 5 6 -0.07 0.07 0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 6 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 0.04 0.03 0.04 7 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 8 1 -0.25 -0.09 0.45 0.21 -0.01 0.08 -0.04 0.03 -0.04 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 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 -0.06 0.03 0.09 12 1 0.05 -0.20 0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 13 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 14 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 15 8 -0.01 -0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.00 16 8 -0.01 0.03 0.01 0.00 0.02 0.00 -0.01 0.06 0.00 17 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.16 0.00 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 0.03 0.00 0.04 19 1 0.08 0.17 -0.08 -0.11 -0.07 0.20 0.09 0.00 -0.15 20 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 -0.11 -0.04 0.02 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 -0.03 0.00 -0.04 22 1 0.08 -0.17 -0.08 0.11 -0.08 -0.20 -0.09 0.00 0.15 23 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 0.11 -0.04 -0.02 31 32 33 A A A Frequencies -- 1094.0654 1099.5498 1099.7025 Red. masses -- 1.5987 2.3326 1.7799 Frc consts -- 1.1275 1.6616 1.2682 IR Inten -- 5.1836 7.7830 13.9643 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 1 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.14 0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 0.02 0.03 -0.01 0.00 0.01 -0.01 0.14 0.34 -0.19 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 6 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 8 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 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 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 12 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 0.01 -0.12 0.14 13 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 14 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 15 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 16 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 0.02 0.00 17 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 18 6 -0.03 -0.03 0.02 -0.01 -0.02 0.01 -0.10 0.01 0.02 19 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 20 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 21 6 -0.03 0.03 0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 22 1 0.05 0.19 -0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 23 1 -0.06 -0.05 0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 34 35 36 A A A Frequencies -- 1165.4669 1170.7370 1182.0152 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6772 1.5621 0.7491 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 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 3 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 6 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 7 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 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 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 19 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 20 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 22 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 23 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 37 38 39 A A A Frequencies -- 1201.5393 1204.1055 1208.9305 Red. masses -- 1.4138 1.1494 3.0684 Frc consts -- 1.2026 0.9818 2.6422 IR Inten -- 1.1216 33.0774 234.0412 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 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.14 0.08 3 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 4 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.14 -0.08 5 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.18 0.00 0.31 7 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.18 0.00 -0.31 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 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 12 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.33 0.33 -0.16 13 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 14 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 18 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 20 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 21 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 22 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 23 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 40 41 42 A A A Frequencies -- 1240.4270 1306.5541 1335.6786 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8636 1.3891 IR Inten -- 2.6935 10.9659 0.0581 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 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 3 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 4 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 5 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 6 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 7 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 8 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 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 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 19 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 22 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 23 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 43 44 45 A A A Frequencies -- 1391.4408 1391.4921 1403.8648 Red. masses -- 1.1131 8.0480 1.4327 Frc consts -- 1.2697 9.1812 1.6636 IR Inten -- 2.6348 207.6055 10.5674 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 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 4 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 5 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 6 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 7 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 8 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 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 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 12 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 13 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 18 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 19 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 20 1 0.44 0.24 0.08 -0.16 -0.06 -0.02 -0.48 -0.12 -0.03 21 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 22 1 -0.07 0.25 0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 23 1 -0.44 0.24 -0.08 -0.15 0.06 -0.02 -0.48 0.12 -0.03 46 47 48 A A A Frequencies -- 1408.2465 1441.4116 1480.0202 Red. masses -- 2.1033 2.3167 5.6589 Frc consts -- 2.4576 2.8359 7.3032 IR Inten -- 1.5182 3.1190 98.2028 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 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 3 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 4 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 5 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 6 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 7 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 8 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 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 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 20 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 21 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 0.05 0.34 0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 23 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 49 50 51 A A A Frequencies -- 1544.9615 1672.4923 1695.3847 Red. masses -- 4.5391 9.5411 8.4344 Frc consts -- 6.3834 15.7246 14.2837 IR Inten -- 2.8032 13.5597 18.2364 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 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 4 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 5 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 6 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 7 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 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 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 19 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 20 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 21 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 23 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 52 53 54 A A A Frequencies -- 2099.3540 2175.7827 2985.5469 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7925 199.8098 0.5077 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 1 0.00 0.00 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 13 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 14 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 15 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 16 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 55 56 57 A A A Frequencies -- 3008.0661 3078.3704 3079.2613 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8770 IR Inten -- 11.2883 6.3400 2.0289 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 19 1 -0.51 -0.20 -0.21 0.34 0.12 0.17 -0.36 -0.13 -0.18 20 1 0.00 0.14 -0.36 -0.04 0.19 -0.55 0.04 -0.18 0.54 21 6 0.04 0.00 0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 22 1 -0.51 0.20 -0.21 0.34 -0.12 0.17 0.36 -0.13 0.18 23 1 0.00 -0.14 -0.36 -0.04 -0.19 -0.55 -0.04 -0.18 -0.53 58 59 60 A A A Frequencies -- 3164.4630 3165.4304 3179.5157 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6859 10.4991 46.0261 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 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 5 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 6 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 7 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8859 3220.1711 3226.9810 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8745 52.8115 86.2466 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 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 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 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 0.27 -0.42 -0.50 -0.27 0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.841002103.191822772.45941 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 485715.1 (Joules/Mol) 116.08870 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.76 163.45 239.38 270.58 (Kelvin) 319.10 347.38 489.68 564.42 643.90 708.41 790.84 839.10 864.10 975.28 1004.76 1053.65 1112.68 1151.49 1153.64 1265.66 1288.90 1401.38 1411.10 1414.18 1431.81 1523.29 1525.68 1541.48 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.44 1739.38 1784.70 1879.84 1921.74 2001.97 2002.04 2019.85 2026.15 2073.87 2129.42 2222.85 2406.34 2439.28 3020.50 3130.46 4295.53 4327.93 4429.08 4430.36 4552.95 4554.34 4574.61 4589.53 4633.10 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 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 122.482 39.445 99.503 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 27.561 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 1.944 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 0.340009D-68 -68.468510 -157.654571 Total V=0 0.421692D+17 16.624995 38.280465 Vib (Bot) 0.351604D-82 -82.453946 -189.857227 Vib (Bot) 1 0.330688D+01 0.519419 1.196006 Vib (Bot) 2 0.183230D+01 0.262997 0.605573 Vib (Bot) 3 0.180147D+01 0.255628 0.588605 Vib (Bot) 4 0.121269D+01 0.083750 0.192840 Vib (Bot) 5 0.106499D+01 0.027344 0.062963 Vib (Bot) 6 0.891190D+00 -0.050029 -0.115197 Vib (Bot) 7 0.811593D+00 -0.090662 -0.208756 Vib (Bot) 8 0.545465D+00 -0.263233 -0.606117 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783306 Vib (Bot) 10 0.383951D+00 -0.415725 -0.957241 Vib (Bot) 11 0.336050D+00 -0.473596 -1.090494 Vib (Bot) 12 0.285601D+00 -0.544241 -1.253161 Vib (Bot) 13 0.260446D+00 -0.584282 -1.345358 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392412 Vib (V=0) 0.436073D+03 2.639559 6.077809 Vib (V=0) 1 0.384447D+01 0.584836 1.346635 Vib (V=0) 2 0.239930D+01 0.380084 0.875176 Vib (V=0) 3 0.236957D+01 0.374670 0.862711 Vib (V=0) 4 0.181172D+01 0.258092 0.594278 Vib (V=0) 5 0.167652D+01 0.224409 0.516720 Vib (V=0) 6 0.152187D+01 0.182378 0.419940 Vib (V=0) 7 0.145325D+01 0.162340 0.373802 Vib (V=0) 8 0.123995D+01 0.093406 0.215074 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113041D+01 0.053236 0.122581 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 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 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002552 -0.000001495 -0.000000986 2 1 -0.000000114 -0.000000086 -0.000000238 3 6 0.000000690 0.000000959 -0.000002677 4 1 0.000000219 -0.000000107 0.000000077 5 6 -0.000000950 -0.000002466 -0.000002120 6 1 -0.000000847 -0.000000279 0.000000543 7 6 -0.000002088 0.000001262 -0.000000667 8 1 -0.000000077 0.000000099 0.000000449 9 6 0.000000630 0.000007253 -0.000002215 10 1 -0.000000405 0.000000872 -0.000000544 11 6 0.000003219 -0.000008115 0.000005205 12 1 -0.000001205 -0.000001016 -0.000000362 13 6 0.000000444 -0.000009855 -0.000002079 14 6 -0.000000700 -0.000012796 0.000001977 15 8 -0.000000040 0.000014876 -0.000005308 16 8 -0.000000327 0.000012770 0.000004467 17 8 0.000000222 -0.000004336 -0.000001707 18 6 -0.000003254 -0.000000614 0.000002365 19 1 0.000001109 0.000001957 -0.000000902 20 1 0.000001261 0.000000322 0.000000077 21 6 -0.000003361 0.000000342 0.000006364 22 1 0.000001210 0.000000182 -0.000001043 23 1 0.000001811 0.000000270 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014876 RMS 0.000003824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015581 RMS 0.000001556 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. Eigenvalues --- -0.03999 0.00039 0.00184 0.00295 0.00403 Eigenvalues --- 0.00455 0.00635 0.00815 0.01106 0.01170 Eigenvalues --- 0.01174 0.01252 0.01430 0.01499 0.01575 Eigenvalues --- 0.01859 0.01961 0.02069 0.02071 0.02494 Eigenvalues --- 0.02732 0.02771 0.02843 0.03382 0.03853 Eigenvalues --- 0.05066 0.05085 0.05352 0.05687 0.06428 Eigenvalues --- 0.06492 0.06704 0.09495 0.10214 0.10951 Eigenvalues --- 0.11220 0.13109 0.13250 0.13717 0.18114 Eigenvalues --- 0.20411 0.23404 0.24012 0.25613 0.26163 Eigenvalues --- 0.28243 0.28919 0.31912 0.33307 0.33375 Eigenvalues --- 0.33861 0.35174 0.36104 0.36513 0.37452 Eigenvalues --- 0.38623 0.39901 0.48446 0.52294 0.58292 Eigenvalues --- 0.66197 1.17383 1.180611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R11 R9 R13 R17 1 0.41881 0.41878 0.24665 0.24663 0.16252 R22 D16 D7 D24 D35 1 0.16251 0.13622 -0.13621 0.12961 -0.12960 Angle between quadratic step and forces= 82.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002260 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 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 4.08630 0.00000 0.00000 0.00002 0.00002 4.08632 R8 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R9 4.83926 0.00000 0.00000 0.00000 0.00000 4.83925 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R12 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R13 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.66168 -0.00001 0.00000 -0.00002 -0.00002 2.66166 R16 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R17 5.15479 0.00000 0.00000 0.00006 0.00006 5.15485 R18 5.14235 0.00000 0.00000 0.00012 0.00012 5.14247 R19 4.25290 0.00000 0.00000 0.00000 0.00000 4.25290 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R22 5.15483 0.00000 0.00000 0.00002 0.00002 5.15485 R23 5.14241 0.00000 0.00000 0.00007 0.00007 5.14247 R24 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R25 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R26 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R27 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R28 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R29 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R30 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R31 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R32 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 A1 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A5 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A8 1.68863 0.00000 0.00000 -0.00002 -0.00002 1.68861 A9 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A10 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A11 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A12 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A13 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A15 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A16 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A17 1.74571 0.00000 0.00000 0.00000 0.00000 1.74572 A18 0.88527 0.00000 0.00000 -0.00002 -0.00002 0.88525 A19 1.28971 0.00000 0.00000 -0.00002 -0.00002 1.28968 A20 2.31786 0.00000 0.00000 0.00000 0.00000 2.31785 A21 1.56842 0.00000 0.00000 0.00002 0.00002 1.56844 A22 0.86067 0.00000 0.00000 -0.00001 -0.00001 0.86067 A23 0.98268 0.00000 0.00000 -0.00002 -0.00002 0.98266 A24 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A25 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A26 1.31141 0.00000 0.00000 0.00001 0.00001 1.31142 A27 0.91687 0.00000 0.00000 0.00002 0.00002 0.91689 A28 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A29 1.59180 0.00000 0.00000 -0.00002 -0.00002 1.59178 A30 1.73327 0.00000 0.00000 -0.00003 -0.00003 1.73324 A31 2.31866 0.00000 0.00000 -0.00001 -0.00001 2.31865 A32 2.54944 0.00000 0.00000 0.00000 0.00000 2.54945 A33 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A34 1.54670 0.00000 0.00000 0.00002 0.00002 1.54671 A35 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A36 0.88526 0.00000 0.00000 -0.00001 -0.00001 0.88525 A37 2.31784 0.00000 0.00000 0.00001 0.00001 2.31785 A38 1.28966 0.00000 0.00000 0.00002 0.00002 1.28968 A39 1.56846 0.00000 0.00000 -0.00002 -0.00002 1.56844 A40 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A41 0.98267 0.00000 0.00000 -0.00001 -0.00001 0.98266 A42 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A43 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A44 1.59176 0.00000 0.00000 0.00002 0.00002 1.59178 A45 1.73321 0.00000 0.00000 0.00003 0.00003 1.73324 A46 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A47 1.31142 0.00000 0.00000 0.00000 0.00000 1.31142 A48 0.91689 0.00000 0.00000 0.00000 0.00000 0.91689 A49 2.31867 0.00000 0.00000 -0.00001 -0.00001 2.31865 A50 2.54948 0.00000 0.00000 -0.00003 -0.00003 2.54945 A51 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A52 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A53 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 A54 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A55 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A56 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 A57 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A58 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A59 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A60 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A61 2.75944 0.00000 0.00000 -0.00001 -0.00001 2.75943 A62 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A63 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A64 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A65 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A66 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A67 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A68 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A69 1.54982 0.00000 0.00000 -0.00001 -0.00001 1.54981 A70 2.75944 0.00000 0.00000 -0.00001 -0.00001 2.75943 A71 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A72 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A73 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.97274 0.00000 0.00000 0.00000 0.00000 -2.97273 D3 2.97274 0.00000 0.00000 -0.00001 -0.00001 2.97273 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D6 1.82217 0.00000 0.00000 -0.00001 -0.00001 1.82216 D7 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D8 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95357 D9 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D10 0.58776 0.00000 0.00000 0.00002 0.00002 0.58778 D11 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95357 D12 1.14985 0.00000 0.00000 0.00002 0.00002 1.14986 D13 -0.58778 0.00000 0.00000 0.00001 0.00001 -0.58778 D14 -0.01844 0.00000 0.00000 -0.00001 -0.00001 -0.01845 D15 -1.82217 0.00000 0.00000 0.00001 0.00001 -1.82216 D16 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D17 3.05068 0.00000 0.00000 -0.00003 -0.00003 3.05064 D18 -1.00398 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D19 0.94302 0.00000 0.00000 -0.00003 -0.00003 0.94299 D20 -2.53489 0.00000 0.00000 0.00000 0.00000 -2.53489 D21 -1.54488 0.00000 0.00000 0.00004 0.00004 -1.54484 D22 2.72212 0.00000 0.00000 0.00002 0.00002 2.72214 D23 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D24 1.21129 0.00000 0.00000 0.00005 0.00005 1.21134 D25 -0.80490 0.00000 0.00000 0.00004 0.00004 -0.80486 D26 -2.96481 0.00000 0.00000 0.00002 0.00002 -2.96480 D27 1.00405 0.00000 0.00000 -0.00003 -0.00003 1.00402 D28 -3.05062 0.00000 0.00000 -0.00003 -0.00003 -3.05064 D29 -0.94296 0.00000 0.00000 -0.00003 -0.00003 -0.94299 D30 2.53489 0.00000 0.00000 0.00000 0.00000 2.53489 D31 -0.56220 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D32 1.54488 0.00000 0.00000 -0.00003 -0.00003 1.54484 D33 -2.72211 0.00000 0.00000 -0.00003 -0.00003 -2.72214 D34 2.96480 0.00000 0.00000 -0.00001 -0.00001 2.96480 D35 -1.21131 0.00000 0.00000 -0.00003 -0.00003 -1.21134 D36 0.80488 0.00000 0.00000 -0.00003 -0.00003 0.80486 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 0.00826 0.00000 0.00000 0.00005 0.00005 0.00832 D39 -1.77229 0.00000 0.00000 0.00001 0.00001 -1.77228 D40 1.86263 0.00000 0.00000 0.00002 0.00002 1.86265 D41 -0.50868 0.00000 0.00000 0.00003 0.00003 -0.50865 D42 -0.90076 0.00000 0.00000 0.00004 0.00004 -0.90073 D43 -0.00838 0.00000 0.00000 0.00006 0.00006 -0.00832 D44 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D45 -1.78063 0.00000 0.00000 0.00004 0.00004 -1.78060 D46 1.85429 0.00000 0.00000 0.00005 0.00005 1.85434 D47 -0.51702 0.00000 0.00000 0.00005 0.00005 -0.51696 D48 -0.90910 0.00000 0.00000 0.00006 0.00006 -0.90904 D49 1.77227 0.00000 0.00000 0.00002 0.00002 1.77228 D50 1.78056 0.00000 0.00000 0.00003 0.00003 1.78060 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D53 1.26362 0.00000 0.00000 0.00001 0.00001 1.26363 D54 0.87154 0.00000 0.00000 0.00002 0.00002 0.87156 D55 -1.86269 0.00000 0.00000 0.00003 0.00003 -1.86265 D56 -1.85439 0.00000 0.00000 0.00005 0.00005 -1.85434 D57 2.64824 0.00000 0.00000 0.00001 0.00001 2.64825 D58 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D59 -2.37133 0.00000 0.00000 0.00002 0.00002 -2.37130 D60 -2.76341 0.00000 0.00000 0.00003 0.00003 -2.76338 D61 0.50863 0.00000 0.00000 0.00002 0.00002 0.50865 D62 0.51693 0.00000 0.00000 0.00003 0.00003 0.51696 D63 -1.26363 0.00000 0.00000 -0.00001 -0.00001 -1.26363 D64 2.37130 0.00000 0.00000 0.00001 0.00001 2.37130 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 -0.39210 0.00000 0.00000 0.00002 0.00002 -0.39208 D67 0.90072 0.00000 0.00000 0.00001 0.00001 0.90073 D68 0.90902 0.00000 0.00000 0.00003 0.00003 0.90904 D69 -0.87154 0.00000 0.00000 -0.00002 -0.00002 -0.87156 D70 2.76338 0.00000 0.00000 0.00000 0.00000 2.76338 D71 0.39208 0.00000 0.00000 0.00000 0.00000 0.39208 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 1.20256 0.00000 0.00000 -0.00002 -0.00002 1.20254 D74 -1.94919 0.00000 0.00000 -0.00002 -0.00002 -1.94921 D75 0.79742 0.00000 0.00000 -0.00003 -0.00003 0.79739 D76 -2.35433 0.00000 0.00000 -0.00003 -0.00003 -2.35436 D77 -0.44407 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D78 2.68736 0.00000 0.00000 -0.00001 -0.00001 2.68735 D79 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D80 0.00568 0.00000 0.00000 -0.00002 -0.00002 0.00566 D81 1.26774 0.00000 0.00000 0.00000 0.00000 1.26774 D82 -1.88401 0.00000 0.00000 0.00001 0.00001 -1.88401 D83 0.72716 0.00000 0.00000 0.00003 0.00003 0.72719 D84 -2.42459 0.00000 0.00000 0.00003 0.00003 -2.42456 D85 0.10282 0.00000 0.00000 0.00014 0.00014 0.10296 D86 2.64295 0.00000 0.00000 0.00002 0.00002 2.64297 D87 1.52270 0.00000 0.00000 0.00010 0.00010 1.52280 D88 -2.22036 0.00000 0.00000 -0.00002 -0.00002 -2.22038 D89 -2.54011 0.00000 0.00000 0.00011 0.00011 -2.54000 D90 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D91 -0.53771 0.00000 0.00000 0.00009 0.00009 -0.53762 D92 2.00241 0.00000 0.00000 -0.00003 -0.00003 2.00238 D93 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D94 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921 D95 -0.79739 0.00000 0.00000 0.00000 0.00000 -0.79739 D96 2.35437 0.00000 0.00000 -0.00001 -0.00001 2.35436 D97 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D98 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D99 0.44407 0.00000 0.00000 0.00001 0.00001 0.44409 D100 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D101 -1.26776 0.00000 0.00000 0.00002 0.00002 -1.26774 D102 1.88399 0.00000 0.00000 0.00001 0.00001 1.88401 D103 -0.72721 0.00000 0.00000 0.00002 0.00002 -0.72719 D104 2.42455 0.00000 0.00000 0.00001 0.00001 2.42456 D105 -2.64297 0.00000 0.00000 0.00000 0.00000 -2.64297 D106 -0.10287 0.00000 0.00000 -0.00010 -0.00010 -0.10296 D107 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D108 2.54012 0.00000 0.00000 -0.00012 -0.00012 2.54000 D109 2.22041 0.00000 0.00000 -0.00003 -0.00003 2.22038 D110 -1.52267 0.00000 0.00000 -0.00013 -0.00013 -1.52280 D111 -2.00235 0.00000 0.00000 -0.00003 -0.00003 -2.00238 D112 0.53775 0.00000 0.00000 -0.00013 -0.00013 0.53762 D113 -0.00922 0.00000 0.00000 0.00002 0.00002 -0.00921 D114 3.12433 0.00000 0.00000 0.00002 0.00002 3.12435 D115 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D116 -3.12434 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 0.82534 0.00000 0.00000 0.00000 0.00000 0.82533 D119 -2.09107 0.00000 0.00000 0.00003 0.00003 -2.09103 D120 2.16123 0.00000 0.00000 0.00002 0.00002 2.16125 D121 -0.82535 0.00000 0.00000 0.00002 0.00002 -0.82533 D122 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D123 -2.91641 0.00000 0.00000 0.00005 0.00005 -2.91637 D124 1.33589 0.00000 0.00000 0.00003 0.00003 1.33591 D125 2.09106 0.00000 0.00000 -0.00003 -0.00003 2.09103 D126 2.91640 0.00000 0.00000 -0.00004 -0.00004 2.91637 D127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D128 -2.03089 0.00000 0.00000 -0.00002 -0.00002 -2.03091 D129 -2.16123 0.00000 0.00000 -0.00002 -0.00002 -2.16125 D130 -1.33589 0.00000 0.00000 -0.00003 -0.00003 -1.33591 D131 2.03089 0.00000 0.00000 0.00001 0.00001 2.03091 D132 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.650395D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 2.1624 -DE/DX = 0.0 ! ! R8 R(5,18) 1.4905 -DE/DX = 0.0 ! ! R9 R(6,9) 2.5608 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(7,21) 1.4905 -DE/DX = 0.0 ! ! R13 R(8,11) 2.5608 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R16 R(9,13) 1.4892 -DE/DX = 0.0 ! ! R17 R(9,18) 2.7278 -DE/DX = 0.0 ! ! R18 R(9,20) 2.7212 -DE/DX = 0.0 ! ! R19 R(10,13) 2.2505 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R21 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R22 R(11,21) 2.7278 -DE/DX = 0.0 ! ! R23 R(11,23) 2.7212 -DE/DX = 0.0 ! ! R24 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R25 R(13,17) 1.409 -DE/DX = 0.0 ! ! R26 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R27 R(14,17) 1.409 -DE/DX = 0.0 ! ! R28 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R29 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R30 R(18,21) 1.523 -DE/DX = 0.0 ! ! R31 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R32 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3286 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7316 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2162 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3283 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2165 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7314 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.9719 -DE/DX = 0.0 ! ! A8 A(3,5,9) 96.7512 -DE/DX = 0.0 ! ! A9 A(3,5,18) 119.9217 -DE/DX = 0.0 ! ! A10 A(6,5,18) 116.2575 -DE/DX = 0.0 ! ! A11 A(1,7,8) 119.9725 -DE/DX = 0.0 ! ! A12 A(1,7,11) 96.7503 -DE/DX = 0.0 ! ! A13 A(1,7,21) 119.9215 -DE/DX = 0.0 ! ! A14 A(8,7,21) 116.2574 -DE/DX = 0.0 ! ! A15 A(5,9,10) 88.6207 -DE/DX = 0.0 ! ! A16 A(5,9,11) 107.5773 -DE/DX = 0.0 ! ! A17 A(5,9,13) 100.0221 -DE/DX = 0.0 ! ! A18 A(5,9,20) 50.7224 -DE/DX = 0.0 ! ! A19 A(6,9,10) 73.8948 -DE/DX = 0.0 ! ! A20 A(6,9,11) 132.8034 -DE/DX = 0.0 ! ! A21 A(6,9,13) 89.8641 -DE/DX = 0.0 ! ! A22 A(6,9,18) 49.3128 -DE/DX = 0.0 ! ! A23 A(6,9,20) 56.3032 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.1485 -DE/DX = 0.0 ! ! A25 A(10,9,13) 120.5094 -DE/DX = 0.0 ! ! A26 A(10,9,18) 75.1385 -DE/DX = 0.0 ! ! A27 A(10,9,20) 52.5328 -DE/DX = 0.0 ! ! A28 A(11,9,13) 106.9982 -DE/DX = 0.0 ! ! A29 A(11,9,18) 91.2034 -DE/DX = 0.0 ! ! A30 A(11,9,20) 99.3088 -DE/DX = 0.0 ! ! A31 A(13,9,18) 132.8494 -DE/DX = 0.0 ! ! A32 A(13,9,20) 146.0724 -DE/DX = 0.0 ! ! A33 A(7,11,9) 107.5765 -DE/DX = 0.0 ! ! A34 A(7,11,12) 88.6192 -DE/DX = 0.0 ! ! A35 A(7,11,14) 100.0231 -DE/DX = 0.0 ! ! A36 A(7,11,23) 50.7219 -DE/DX = 0.0 ! ! A37 A(8,11,9) 132.8027 -DE/DX = 0.0 ! ! A38 A(8,11,12) 73.8921 -DE/DX = 0.0 ! ! A39 A(8,11,14) 89.8664 -DE/DX = 0.0 ! ! A40 A(8,11,21) 49.3126 -DE/DX = 0.0 ! ! A41 A(8,11,23) 56.3028 -DE/DX = 0.0 ! ! A42 A(9,11,12) 126.1486 -DE/DX = 0.0 ! ! A43 A(9,11,14) 106.9986 -DE/DX = 0.0 ! ! A44 A(9,11,21) 91.201 -DE/DX = 0.0 ! ! A45 A(9,11,23) 99.3054 -DE/DX = 0.0 ! ! A46 A(12,11,14) 120.5096 -DE/DX = 0.0 ! ! A47 A(12,11,21) 75.1391 -DE/DX = 0.0 ! ! A48 A(12,11,23) 52.5341 -DE/DX = 0.0 ! ! A49 A(14,11,21) 132.8498 -DE/DX = 0.0 ! ! A50 A(14,11,23) 146.0745 -DE/DX = 0.0 ! ! A51 A(9,13,16) 134.7608 -DE/DX = 0.0 ! ! A52 A(9,13,17) 109.0179 -DE/DX = 0.0 ! ! A53 A(16,13,17) 116.2191 -DE/DX = 0.0 ! ! A54 A(11,14,15) 134.7627 -DE/DX = 0.0 ! ! A55 A(11,14,17) 109.0179 -DE/DX = 0.0 ! ! A56 A(15,14,17) 116.2172 -DE/DX = 0.0 ! ! A57 A(13,17,14) 107.9646 -DE/DX = 0.0 ! ! A58 A(5,18,19) 107.4569 -DE/DX = 0.0 ! ! A59 A(5,18,20) 110.0821 -DE/DX = 0.0 ! ! A60 A(5,18,21) 113.5594 -DE/DX = 0.0 ! ! A61 A(9,18,19) 158.1041 -DE/DX = 0.0 ! ! A62 A(9,18,21) 88.7974 -DE/DX = 0.0 ! ! A63 A(19,18,20) 106.4379 -DE/DX = 0.0 ! ! A64 A(19,18,21) 109.0797 -DE/DX = 0.0 ! ! A65 A(20,18,21) 109.9442 -DE/DX = 0.0 ! ! A66 A(7,21,18) 113.5604 -DE/DX = 0.0 ! ! A67 A(7,21,22) 107.4571 -DE/DX = 0.0 ! ! A68 A(7,21,23) 110.0822 -DE/DX = 0.0 ! ! A69 A(11,21,18) 88.7982 -DE/DX = 0.0 ! ! A70 A(11,21,22) 158.1042 -DE/DX = 0.0 ! ! A71 A(18,21,22) 109.0784 -DE/DX = 0.0 ! ! A72 A(18,21,23) 109.9437 -DE/DX = 0.0 ! ! A73 A(22,21,23) 106.4382 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.3253 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.3253 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.0573 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 104.4025 -DE/DX = 0.0 ! ! D7 D(2,1,7,21) -156.0385 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -169.228 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -65.8828 -DE/DX = 0.0 ! ! D10 D(3,1,7,21) 33.6762 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.2277 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 65.8813 -DE/DX = 0.0 ! ! D13 D(1,3,5,18) -33.6775 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -1.0564 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -104.4028 -DE/DX = 0.0 ! ! D16 D(4,3,5,18) 156.0384 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 174.7908 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -57.5241 -DE/DX = 0.0 ! ! D19 D(3,5,9,13) 54.031 -DE/DX = 0.0 ! ! D20 D(3,5,9,20) -145.2385 -DE/DX = 0.0 ! ! D21 D(3,5,18,19) -88.5151 -DE/DX = 0.0 ! ! D22 D(3,5,18,20) 155.9659 -DE/DX = 0.0 ! ! D23 D(3,5,18,21) 32.2119 -DE/DX = 0.0 ! ! D24 D(6,5,18,19) 69.4018 -DE/DX = 0.0 ! ! D25 D(6,5,18,20) -46.1172 -DE/DX = 0.0 ! ! D26 D(6,5,18,21) -169.8712 -DE/DX = 0.0 ! ! D27 D(1,7,11,9) 57.528 -DE/DX = 0.0 ! ! D28 D(1,7,11,12) -174.7875 -DE/DX = 0.0 ! ! D29 D(1,7,11,14) -54.0276 -DE/DX = 0.0 ! ! D30 D(1,7,11,23) 145.2384 -DE/DX = 0.0 ! ! D31 D(1,7,21,18) -32.2114 -DE/DX = 0.0 ! ! D32 D(1,7,21,22) 88.5149 -DE/DX = 0.0 ! ! D33 D(1,7,21,23) -155.9656 -DE/DX = 0.0 ! ! D34 D(8,7,21,18) 169.8706 -DE/DX = 0.0 ! ! D35 D(8,7,21,22) -69.4031 -DE/DX = 0.0 ! ! D36 D(8,7,21,23) 46.1164 -DE/DX = 0.0 ! ! D37 D(5,9,11,7) -0.002 -DE/DX = 0.0 ! ! D38 D(5,9,11,8) 0.4735 -DE/DX = 0.0 ! ! D39 D(5,9,11,12) -101.5448 -DE/DX = 0.0 ! ! D40 D(5,9,11,14) 106.721 -DE/DX = 0.0 ! ! D41 D(5,9,11,21) -29.145 -DE/DX = 0.0 ! ! D42 D(5,9,11,23) -51.6099 -DE/DX = 0.0 ! ! D43 D(6,9,11,7) -0.48 -DE/DX = 0.0 ! ! D44 D(6,9,11,8) -0.0044 -DE/DX = 0.0 ! ! D45 D(6,9,11,12) -102.0227 -DE/DX = 0.0 ! ! D46 D(6,9,11,14) 106.243 -DE/DX = 0.0 ! ! D47 D(6,9,11,21) -29.6229 -DE/DX = 0.0 ! ! D48 D(6,9,11,23) -52.0878 -DE/DX = 0.0 ! ! D49 D(10,9,11,7) 101.5433 -DE/DX = 0.0 ! ! D50 D(10,9,11,8) 102.0188 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) 0.0006 -DE/DX = 0.0 ! ! D52 D(10,9,11,14) -151.7337 -DE/DX = 0.0 ! ! D53 D(10,9,11,21) 72.4003 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) 49.9355 -DE/DX = 0.0 ! ! D55 D(13,9,11,7) -106.7241 -DE/DX = 0.0 ! ! D56 D(13,9,11,8) -106.2485 -DE/DX = 0.0 ! ! D57 D(13,9,11,12) 151.7332 -DE/DX = 0.0 ! ! D58 D(13,9,11,14) -0.0011 -DE/DX = 0.0 ! ! D59 D(13,9,11,21) -135.867 -DE/DX = 0.0 ! ! D60 D(13,9,11,23) -158.3319 -DE/DX = 0.0 ! ! D61 D(18,9,11,7) 29.1424 -DE/DX = 0.0 ! ! D62 D(18,9,11,8) 29.6179 -DE/DX = 0.0 ! ! D63 D(18,9,11,12) -72.4004 -DE/DX = 0.0 ! ! D64 D(18,9,11,14) 135.8654 -DE/DX = 0.0 ! ! D65 D(18,9,11,21) -0.0006 -DE/DX = 0.0 ! ! D66 D(18,9,11,23) -22.4655 -DE/DX = 0.0 ! ! D67 D(20,9,11,7) 51.6072 -DE/DX = 0.0 ! ! D68 D(20,9,11,8) 52.0828 -DE/DX = 0.0 ! ! D69 D(20,9,11,12) -49.9355 -DE/DX = 0.0 ! ! D70 D(20,9,11,14) 158.3302 -DE/DX = 0.0 ! ! D71 D(20,9,11,21) 22.4643 -DE/DX = 0.0 ! ! D72 D(20,9,11,23) -0.0006 -DE/DX = 0.0 ! ! D73 D(5,9,13,16) 68.9017 -DE/DX = 0.0 ! ! D74 D(5,9,13,17) -111.6805 -DE/DX = 0.0 ! ! D75 D(6,9,13,16) 45.689 -DE/DX = 0.0 ! ! D76 D(6,9,13,17) -134.8931 -DE/DX = 0.0 ! ! D77 D(10,9,13,16) -25.4435 -DE/DX = 0.0 ! ! D78 D(10,9,13,17) 153.9743 -DE/DX = 0.0 ! ! D79 D(11,9,13,16) -179.0923 -DE/DX = 0.0 ! ! D80 D(11,9,13,17) 0.3256 -DE/DX = 0.0 ! ! D81 D(18,9,13,16) 72.6361 -DE/DX = 0.0 ! ! D82 D(18,9,13,17) -107.9461 -DE/DX = 0.0 ! ! D83 D(20,9,13,16) 41.6634 -DE/DX = 0.0 ! ! D84 D(20,9,13,17) -138.9187 -DE/DX = 0.0 ! ! D85 D(6,9,18,19) 5.8912 -DE/DX = 0.0 ! ! D86 D(6,9,18,21) 151.4298 -DE/DX = 0.0 ! ! D87 D(10,9,18,19) 87.2441 -DE/DX = 0.0 ! ! D88 D(10,9,18,21) -127.2173 -DE/DX = 0.0 ! ! D89 D(11,9,18,19) -145.5375 -DE/DX = 0.0 ! ! D90 D(11,9,18,21) 0.0011 -DE/DX = 0.0 ! ! D91 D(13,9,18,19) -30.8087 -DE/DX = 0.0 ! ! D92 D(13,9,18,21) 114.7299 -DE/DX = 0.0 ! ! D93 D(7,11,14,15) -68.9005 -DE/DX = 0.0 ! ! D94 D(7,11,14,17) 111.6819 -DE/DX = 0.0 ! ! D95 D(8,11,14,15) -45.6871 -DE/DX = 0.0 ! ! D96 D(8,11,14,17) 134.8953 -DE/DX = 0.0 ! ! D97 D(9,11,14,15) 179.0938 -DE/DX = 0.0 ! ! D98 D(9,11,14,17) -0.3238 -DE/DX = 0.0 ! ! D99 D(12,11,14,15) 25.4436 -DE/DX = 0.0 ! ! D100 D(12,11,14,17) -153.974 -DE/DX = 0.0 ! ! D101 D(21,11,14,15) -72.6375 -DE/DX = 0.0 ! ! D102 D(21,11,14,17) 107.9449 -DE/DX = 0.0 ! ! D103 D(23,11,14,15) -41.666 -DE/DX = 0.0 ! ! D104 D(23,11,14,17) 138.9164 -DE/DX = 0.0 ! ! D105 D(8,11,21,18) -151.4309 -DE/DX = 0.0 ! ! D106 D(8,11,21,22) -5.894 -DE/DX = 0.0 ! ! D107 D(9,11,21,18) 0.0011 -DE/DX = 0.0 ! ! D108 D(9,11,21,22) 145.538 -DE/DX = 0.0 ! ! D109 D(12,11,21,18) 127.2203 -DE/DX = 0.0 ! ! D110 D(12,11,21,22) -87.2428 -DE/DX = 0.0 ! ! D111 D(14,11,21,18) -114.726 -DE/DX = 0.0 ! ! D112 D(14,11,21,22) 30.8109 -DE/DX = 0.0 ! ! D113 D(9,13,17,14) -0.5284 -DE/DX = 0.0 ! ! D114 D(16,13,17,14) 179.0109 -DE/DX = 0.0 ! ! D115 D(11,14,17,13) 0.5277 -DE/DX = 0.0 ! ! D116 D(15,14,17,13) -179.0113 -DE/DX = 0.0 ! ! D117 D(5,18,21,7) -0.0001 -DE/DX = 0.0 ! ! D118 D(5,18,21,11) 47.2883 -DE/DX = 0.0 ! ! D119 D(5,18,21,22) -119.8093 -DE/DX = 0.0 ! ! D120 D(5,18,21,23) 123.8294 -DE/DX = 0.0 ! ! D121 D(9,18,21,7) -47.289 -DE/DX = 0.0 ! ! D122 D(9,18,21,11) -0.0005 -DE/DX = 0.0 ! ! D123 D(9,18,21,22) -167.0982 -DE/DX = 0.0 ! ! D124 D(9,18,21,23) 76.5406 -DE/DX = 0.0 ! ! D125 D(19,18,21,7) 119.809 -DE/DX = 0.0 ! ! D126 D(19,18,21,11) 167.0974 -DE/DX = 0.0 ! ! D127 D(19,18,21,22) -0.0002 -DE/DX = 0.0 ! ! D128 D(19,18,21,23) -116.3614 -DE/DX = 0.0 ! ! D129 D(20,18,21,7) -123.8291 -DE/DX = 0.0 ! ! D130 D(20,18,21,11) -76.5407 -DE/DX = 0.0 ! ! D131 D(20,18,21,22) 116.3617 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 13:50:46 2010.