Entering Link 1 = C:\G09W\l1.exe PID= 4120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Malaeic\nummer 2\diels_alder_nummer2_mal_321G_HF_Freeze2_AM1_OPTFREQ.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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; ------------------------------------------------ diels alder NUMER2 mal 321G HF freze AM1 OPTFREQ ------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.40275 -0.77904 -0.50615 C 1.32303 -1.3779 0.32524 C 1.37766 1.36619 0.35153 C 2.4308 0.74254 -0.49349 H 3.38095 -1.16616 -0.10236 H 2.33089 -1.15021 -1.56325 H 3.42433 1.08662 -0.08793 H 2.36859 1.13438 -1.5438 C 0.79704 -0.71743 1.39988 H 0.2129 -1.24504 2.16962 C 0.82028 0.70793 1.40949 H 0.24958 1.24304 2.18418 H 1.24932 2.45474 0.23466 H 1.16921 -2.46297 0.20293 C -0.30973 -0.69536 -1.05457 H 0.18403 -1.3858 -1.74118 C -0.30059 0.68371 -1.06618 H 0.22474 1.35942 -1.74222 C -1.46209 1.14869 -0.25413 C -1.48459 -1.12744 -0.23875 O -2.15691 0.01962 0.22705 O -1.92298 2.23735 0.04535 O -1.96534 -2.20439 0.07161 The following ModRedundant input section has been read: B 3 17 D B 2 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 estimate D2E/DX2 ! ! R2 R(1,4) 1.5219 estimate D2E/DX2 ! ! R3 R(1,5) 1.1268 estimate D2E/DX2 ! ! R4 R(1,6) 1.1227 estimate D2E/DX2 ! ! R5 R(1,15) 2.7686 estimate D2E/DX2 ! ! R6 R(1,16) 2.6108 estimate D2E/DX2 ! ! R7 R(2,9) 1.3667 estimate D2E/DX2 ! ! R8 R(2,14) 1.1027 estimate D2E/DX2 ! ! R9 R(2,15) 2.244 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,16) 2.3595 estimate D2E/DX2 ! ! R11 R(3,4) 1.4873 estimate D2E/DX2 ! ! R12 R(3,11) 1.365 estimate D2E/DX2 ! ! R13 R(3,13) 1.1023 estimate D2E/DX2 ! ! R14 R(3,17) 2.3005 calc D2E/DXDY, step= 0.0026 ! ! R15 R(3,18) 2.3902 estimate D2E/DX2 ! ! R16 R(4,7) 1.1269 estimate D2E/DX2 ! ! R17 R(4,8) 1.1227 estimate D2E/DX2 ! ! R18 R(4,17) 2.7914 estimate D2E/DX2 ! ! R19 R(4,18) 2.6089 estimate D2E/DX2 ! ! R20 R(6,15) 2.7274 estimate D2E/DX2 ! ! R21 R(8,17) 2.7488 estimate D2E/DX2 ! ! R22 R(9,10) 1.101 estimate D2E/DX2 ! ! R23 R(9,11) 1.4256 estimate D2E/DX2 ! ! R24 R(9,15) 2.6925 estimate D2E/DX2 ! ! R25 R(11,12) 1.101 estimate D2E/DX2 ! ! R26 R(11,17) 2.7177 estimate D2E/DX2 ! ! R27 R(13,17) 2.689 estimate D2E/DX2 ! ! R28 R(14,15) 2.6255 estimate D2E/DX2 ! ! R29 R(15,16) 1.0918 estimate D2E/DX2 ! ! R30 R(15,17) 1.3791 estimate D2E/DX2 ! ! R31 R(15,20) 1.4942 estimate D2E/DX2 ! ! R32 R(17,18) 1.0907 estimate D2E/DX2 ! ! R33 R(17,19) 1.4915 estimate D2E/DX2 ! ! R34 R(19,21) 1.4104 estimate D2E/DX2 ! ! R35 R(19,22) 1.2195 estimate D2E/DX2 ! ! R36 R(20,21) 1.4088 estimate D2E/DX2 ! ! R37 R(20,23) 1.2195 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.265 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.9372 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.2718 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.9354 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.8501 estimate D2E/DX2 ! ! A6 A(4,1,15) 89.3973 estimate D2E/DX2 ! ! A7 A(4,1,16) 104.5932 estimate D2E/DX2 ! ! A8 A(5,1,6) 106.2239 estimate D2E/DX2 ! ! A9 A(5,1,15) 158.7237 estimate D2E/DX2 ! ! A10 A(5,1,16) 145.8316 estimate D2E/DX2 ! ! A11 A(6,1,16) 54.7845 estimate D2E/DX2 ! ! A12 A(1,2,9) 121.5973 estimate D2E/DX2 ! ! A13 A(1,2,14) 115.7926 estimate D2E/DX2 ! ! A14 A(9,2,14) 120.6016 estimate D2E/DX2 ! ! A15 A(9,2,16) 120.2968 estimate D2E/DX2 ! ! A16 A(14,2,16) 80.342 estimate D2E/DX2 ! ! A17 A(4,3,11) 121.8216 estimate D2E/DX2 ! ! A18 A(4,3,13) 115.8677 estimate D2E/DX2 ! ! A19 A(11,3,13) 120.72 estimate D2E/DX2 ! ! A20 A(11,3,18) 118.7242 estimate D2E/DX2 ! ! A21 A(13,3,18) 81.5913 estimate D2E/DX2 ! ! A22 A(1,4,3) 114.2619 estimate D2E/DX2 ! ! A23 A(1,4,7) 108.9354 estimate D2E/DX2 ! ! A24 A(1,4,8) 109.8842 estimate D2E/DX2 ! ! A25 A(1,4,17) 87.6612 estimate D2E/DX2 ! ! A26 A(1,4,18) 102.5233 estimate D2E/DX2 ! ! A27 A(3,4,7) 106.9638 estimate D2E/DX2 ! ! A28 A(3,4,8) 110.2383 estimate D2E/DX2 ! ! A29 A(7,4,8) 106.1977 estimate D2E/DX2 ! ! A30 A(7,4,17) 160.5513 estimate D2E/DX2 ! ! A31 A(7,4,18) 147.7299 estimate D2E/DX2 ! ! A32 A(8,4,18) 54.7514 estimate D2E/DX2 ! ! A33 A(2,9,10) 121.4919 estimate D2E/DX2 ! ! A34 A(2,9,11) 118.8307 estimate D2E/DX2 ! ! A35 A(10,9,11) 118.8877 estimate D2E/DX2 ! ! A36 A(10,9,15) 115.0349 estimate D2E/DX2 ! ! A37 A(11,9,15) 90.2661 estimate D2E/DX2 ! ! A38 A(3,11,9) 118.9204 estimate D2E/DX2 ! ! A39 A(3,11,12) 121.5091 estimate D2E/DX2 ! ! A40 A(9,11,12) 118.8319 estimate D2E/DX2 ! ! A41 A(9,11,17) 88.7526 estimate D2E/DX2 ! ! A42 A(12,11,17) 115.5637 estimate D2E/DX2 ! ! A43 A(1,15,9) 54.3009 estimate D2E/DX2 ! ! A44 A(1,15,14) 48.1558 estimate D2E/DX2 ! ! A45 A(1,15,17) 91.4555 estimate D2E/DX2 ! ! A46 A(1,15,20) 130.8026 estimate D2E/DX2 ! ! A47 A(2,15,6) 50.1703 estimate D2E/DX2 ! ! A48 A(2,15,17) 107.7281 estimate D2E/DX2 ! ! A49 A(2,15,20) 98.536 estimate D2E/DX2 ! ! A50 A(6,15,9) 76.7425 estimate D2E/DX2 ! ! A51 A(6,15,14) 55.3653 estimate D2E/DX2 ! ! A52 A(6,15,16) 48.6511 estimate D2E/DX2 ! ! A53 A(6,15,17) 99.1359 estimate D2E/DX2 ! ! A54 A(6,15,20) 144.5768 estimate D2E/DX2 ! ! A55 A(9,15,14) 47.6483 estimate D2E/DX2 ! ! A56 A(9,15,16) 112.4701 estimate D2E/DX2 ! ! A57 A(9,15,17) 90.7536 estimate D2E/DX2 ! ! A58 A(9,15,20) 79.8117 estimate D2E/DX2 ! ! A59 A(14,15,16) 67.7084 estimate D2E/DX2 ! ! A60 A(14,15,17) 132.3395 estimate D2E/DX2 ! ! A61 A(14,15,20) 89.2391 estimate D2E/DX2 ! ! A62 A(16,15,17) 128.6148 estimate D2E/DX2 ! ! A63 A(16,15,20) 121.0717 estimate D2E/DX2 ! ! A64 A(17,15,20) 107.3959 estimate D2E/DX2 ! ! A65 A(3,17,8) 49.4615 estimate D2E/DX2 ! ! A66 A(3,17,15) 107.2351 estimate D2E/DX2 ! ! A67 A(3,17,19) 98.0532 estimate D2E/DX2 ! ! A68 A(4,17,11) 53.7971 estimate D2E/DX2 ! ! A69 A(4,17,13) 47.3812 estimate D2E/DX2 ! ! A70 A(4,17,15) 91.4801 estimate D2E/DX2 ! ! A71 A(4,17,19) 130.0689 estimate D2E/DX2 ! ! A72 A(8,17,11) 75.8968 estimate D2E/DX2 ! ! A73 A(8,17,13) 54.2948 estimate D2E/DX2 ! ! A74 A(8,17,15) 99.8949 estimate D2E/DX2 ! ! A75 A(8,17,18) 47.3916 estimate D2E/DX2 ! ! A76 A(8,17,19) 143.0976 estimate D2E/DX2 ! ! A77 A(11,17,13) 46.8223 estimate D2E/DX2 ! ! A78 A(11,17,15) 90.2275 estimate D2E/DX2 ! ! A79 A(11,17,18) 111.1282 estimate D2E/DX2 ! ! A80 A(11,17,19) 79.7723 estimate D2E/DX2 ! ! A81 A(13,17,15) 131.1716 estimate D2E/DX2 ! ! A82 A(13,17,18) 67.3066 estimate D2E/DX2 ! ! A83 A(13,17,19) 88.8623 estimate D2E/DX2 ! ! A84 A(15,17,18) 128.896 estimate D2E/DX2 ! ! A85 A(15,17,19) 107.5766 estimate D2E/DX2 ! ! A86 A(18,17,19) 121.2918 estimate D2E/DX2 ! ! A87 A(17,19,21) 108.6522 estimate D2E/DX2 ! ! A88 A(17,19,22) 134.9329 estimate D2E/DX2 ! ! A89 A(21,19,22) 116.4021 estimate D2E/DX2 ! ! A90 A(15,20,21) 108.6822 estimate D2E/DX2 ! ! A91 A(15,20,23) 134.7715 estimate D2E/DX2 ! ! A92 A(21,20,23) 116.535 estimate D2E/DX2 ! ! A93 A(19,21,20) 107.692 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -25.9951 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 170.0443 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 94.6265 estimate D2E/DX2 ! ! D4 D(5,1,2,14) -69.3341 estimate D2E/DX2 ! ! D5 D(6,1,2,9) -150.2973 estimate D2E/DX2 ! ! D6 D(6,1,2,14) 45.7421 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.2205 estimate D2E/DX2 ! ! D8 D(2,1,4,7) 119.7565 estimate D2E/DX2 ! ! D9 D(2,1,4,8) -124.2869 estimate D2E/DX2 ! ! D10 D(2,1,4,17) -49.8862 estimate D2E/DX2 ! ! D11 D(2,1,4,18) -67.5396 estimate D2E/DX2 ! ! D12 D(5,1,4,3) -119.2836 estimate D2E/DX2 ! ! D13 D(5,1,4,7) 0.2524 estimate D2E/DX2 ! ! D14 D(5,1,4,8) 116.2091 estimate D2E/DX2 ! ! D15 D(5,1,4,17) -169.3903 estimate D2E/DX2 ! ! D16 D(5,1,4,18) 172.9563 estimate D2E/DX2 ! ! D17 D(6,1,4,3) 124.7475 estimate D2E/DX2 ! ! D18 D(6,1,4,7) -115.7165 estimate D2E/DX2 ! ! D19 D(6,1,4,8) 0.2401 estimate D2E/DX2 ! ! D20 D(6,1,4,17) 74.6407 estimate D2E/DX2 ! ! D21 D(6,1,4,18) 56.9873 estimate D2E/DX2 ! ! D22 D(15,1,4,3) 49.708 estimate D2E/DX2 ! ! D23 D(15,1,4,7) 169.244 estimate D2E/DX2 ! ! D24 D(15,1,4,8) -74.7993 estimate D2E/DX2 ! ! D25 D(15,1,4,17) -0.3987 estimate D2E/DX2 ! ! D26 D(15,1,4,18) -18.0521 estimate D2E/DX2 ! ! D27 D(16,1,4,3) 67.399 estimate D2E/DX2 ! ! D28 D(16,1,4,7) -173.065 estimate D2E/DX2 ! ! D29 D(16,1,4,8) -57.1084 estimate D2E/DX2 ! ! D30 D(16,1,4,17) 17.2922 estimate D2E/DX2 ! ! D31 D(16,1,4,18) -0.3612 estimate D2E/DX2 ! ! D32 D(4,1,15,9) -89.0756 estimate D2E/DX2 ! ! D33 D(4,1,15,14) -151.0344 estimate D2E/DX2 ! ! D34 D(4,1,15,17) 0.8066 estimate D2E/DX2 ! ! D35 D(4,1,15,20) -113.8402 estimate D2E/DX2 ! ! D36 D(5,1,15,9) 61.0725 estimate D2E/DX2 ! ! D37 D(5,1,15,14) -0.8864 estimate D2E/DX2 ! ! D38 D(5,1,15,17) 150.9547 estimate D2E/DX2 ! ! D39 D(5,1,15,20) 36.3079 estimate D2E/DX2 ! ! D40 D(1,2,9,10) -162.9785 estimate D2E/DX2 ! ! D41 D(1,2,9,11) 27.3146 estimate D2E/DX2 ! ! D42 D(14,2,9,10) 0.2219 estimate D2E/DX2 ! ! D43 D(14,2,9,11) -169.485 estimate D2E/DX2 ! ! D44 D(16,2,9,10) 97.1036 estimate D2E/DX2 ! ! D45 D(16,2,9,11) -72.6034 estimate D2E/DX2 ! ! D46 D(15,2,16,1) 113.9456 estimate D2E/DX2 ! ! D47 D(11,3,4,1) 25.381 estimate D2E/DX2 ! ! D48 D(11,3,4,7) -95.2574 estimate D2E/DX2 ! ! D49 D(11,3,4,8) 149.6997 estimate D2E/DX2 ! ! D50 D(13,3,4,1) -168.9121 estimate D2E/DX2 ! ! D51 D(13,3,4,7) 70.4495 estimate D2E/DX2 ! ! D52 D(13,3,4,8) -44.5935 estimate D2E/DX2 ! ! D53 D(4,3,11,9) -26.3383 estimate D2E/DX2 ! ! D54 D(4,3,11,12) 163.6244 estimate D2E/DX2 ! ! D55 D(13,3,11,9) 168.6373 estimate D2E/DX2 ! ! D56 D(13,3,11,12) -1.4 estimate D2E/DX2 ! ! D57 D(18,3,11,9) 71.0704 estimate D2E/DX2 ! ! D58 D(18,3,11,12) -98.967 estimate D2E/DX2 ! ! D59 D(1,4,17,11) 89.999 estimate D2E/DX2 ! ! D60 D(1,4,17,13) 151.3904 estimate D2E/DX2 ! ! D61 D(1,4,17,15) 0.8006 estimate D2E/DX2 ! ! D62 D(1,4,17,19) 115.4128 estimate D2E/DX2 ! ! D63 D(7,4,17,11) -59.288 estimate D2E/DX2 ! ! D64 D(7,4,17,13) 2.1034 estimate D2E/DX2 ! ! D65 D(7,4,17,15) -148.4864 estimate D2E/DX2 ! ! D66 D(7,4,17,19) -33.8743 estimate D2E/DX2 ! ! D67 D(17,4,18,3) 60.2462 estimate D2E/DX2 ! ! D68 D(2,9,11,3) -0.592 estimate D2E/DX2 ! ! D69 D(2,9,11,12) 169.715 estimate D2E/DX2 ! ! D70 D(2,9,11,17) 50.9837 estimate D2E/DX2 ! ! D71 D(10,9,11,3) -170.5704 estimate D2E/DX2 ! ! D72 D(10,9,11,12) -0.2634 estimate D2E/DX2 ! ! D73 D(10,9,11,17) -118.9948 estimate D2E/DX2 ! ! D74 D(15,9,11,3) -51.5004 estimate D2E/DX2 ! ! D75 D(15,9,11,12) 118.8066 estimate D2E/DX2 ! ! D76 D(15,9,11,17) 0.0752 estimate D2E/DX2 ! ! D77 D(10,9,15,1) -146.5288 estimate D2E/DX2 ! ! D78 D(10,9,15,6) -138.5705 estimate D2E/DX2 ! ! D79 D(10,9,15,14) -83.693 estimate D2E/DX2 ! ! D80 D(10,9,15,16) -104.8692 estimate D2E/DX2 ! ! D81 D(10,9,15,17) 122.2204 estimate D2E/DX2 ! ! D82 D(10,9,15,20) 14.6772 estimate D2E/DX2 ! ! D83 D(11,9,15,1) 91.1027 estimate D2E/DX2 ! ! D84 D(11,9,15,6) 99.0611 estimate D2E/DX2 ! ! D85 D(11,9,15,14) 153.9385 estimate D2E/DX2 ! ! D86 D(11,9,15,16) 132.7623 estimate D2E/DX2 ! ! D87 D(11,9,15,17) -0.1481 estimate D2E/DX2 ! ! D88 D(11,9,15,20) -107.6913 estimate D2E/DX2 ! ! D89 D(9,11,17,4) -91.8146 estimate D2E/DX2 ! ! D90 D(9,11,17,8) -100.2944 estimate D2E/DX2 ! ! D91 D(9,11,17,13) -154.1776 estimate D2E/DX2 ! ! D92 D(9,11,17,15) -0.1468 estimate D2E/DX2 ! ! D93 D(9,11,17,18) -132.5777 estimate D2E/DX2 ! ! D94 D(9,11,17,19) 107.6802 estimate D2E/DX2 ! ! D95 D(12,11,17,4) 146.5654 estimate D2E/DX2 ! ! D96 D(12,11,17,8) 138.0856 estimate D2E/DX2 ! ! D97 D(12,11,17,13) 84.2024 estimate D2E/DX2 ! ! D98 D(12,11,17,15) -121.7668 estimate D2E/DX2 ! ! D99 D(12,11,17,18) 105.8023 estimate D2E/DX2 ! ! D100 D(12,11,17,19) -13.9398 estimate D2E/DX2 ! ! D101 D(1,15,17,3) -28.9652 estimate D2E/DX2 ! ! D102 D(1,15,17,4) -0.4399 estimate D2E/DX2 ! ! D103 D(1,15,17,8) 21.4902 estimate D2E/DX2 ! ! D104 D(1,15,17,11) -54.2299 estimate D2E/DX2 ! ! D105 D(1,15,17,13) -29.129 estimate D2E/DX2 ! ! D106 D(1,15,17,18) 63.5676 estimate D2E/DX2 ! ! D107 D(1,15,17,19) -133.5688 estimate D2E/DX2 ! ! D108 D(2,15,17,3) -0.3758 estimate D2E/DX2 ! ! D109 D(2,15,17,4) 28.1495 estimate D2E/DX2 ! ! D110 D(2,15,17,8) 50.0796 estimate D2E/DX2 ! ! D111 D(2,15,17,11) -25.6405 estimate D2E/DX2 ! ! D112 D(2,15,17,13) -0.5396 estimate D2E/DX2 ! ! D113 D(2,15,17,18) 92.157 estimate D2E/DX2 ! ! D114 D(2,15,17,19) -104.9794 estimate D2E/DX2 ! ! D115 D(6,15,17,3) -51.35 estimate D2E/DX2 ! ! D116 D(6,15,17,4) -22.8247 estimate D2E/DX2 ! ! D117 D(6,15,17,8) -0.8946 estimate D2E/DX2 ! ! D118 D(6,15,17,11) -76.6147 estimate D2E/DX2 ! ! D119 D(6,15,17,13) -51.5138 estimate D2E/DX2 ! ! D120 D(6,15,17,18) 41.1828 estimate D2E/DX2 ! ! D121 D(6,15,17,19) -155.9536 estimate D2E/DX2 ! ! D122 D(9,15,17,3) 25.3424 estimate D2E/DX2 ! ! D123 D(9,15,17,4) 53.8677 estimate D2E/DX2 ! ! D124 D(9,15,17,8) 75.7978 estimate D2E/DX2 ! ! D125 D(9,15,17,11) 0.0777 estimate D2E/DX2 ! ! D126 D(9,15,17,13) 25.1786 estimate D2E/DX2 ! ! D127 D(9,15,17,18) 117.8752 estimate D2E/DX2 ! ! D128 D(9,15,17,19) -79.2612 estimate D2E/DX2 ! ! D129 D(14,15,17,3) -0.5656 estimate D2E/DX2 ! ! D130 D(14,15,17,4) 27.9598 estimate D2E/DX2 ! ! D131 D(14,15,17,8) 49.8899 estimate D2E/DX2 ! ! D132 D(14,15,17,11) -25.8303 estimate D2E/DX2 ! ! D133 D(14,15,17,13) -0.7294 estimate D2E/DX2 ! ! D134 D(14,15,17,18) 91.9672 estimate D2E/DX2 ! ! D135 D(14,15,17,19) -105.1692 estimate D2E/DX2 ! ! D136 D(16,15,17,3) -94.6376 estimate D2E/DX2 ! ! D137 D(16,15,17,4) -66.1123 estimate D2E/DX2 ! ! D138 D(16,15,17,8) -44.1822 estimate D2E/DX2 ! ! D139 D(16,15,17,11) -119.9023 estimate D2E/DX2 ! ! D140 D(16,15,17,13) -94.8014 estimate D2E/DX2 ! ! D141 D(16,15,17,18) -2.1048 estimate D2E/DX2 ! ! D142 D(16,15,17,19) 160.7588 estimate D2E/DX2 ! ! D143 D(20,15,17,3) 104.8995 estimate D2E/DX2 ! ! D144 D(20,15,17,4) 133.4248 estimate D2E/DX2 ! ! D145 D(20,15,17,8) 155.3549 estimate D2E/DX2 ! ! D146 D(20,15,17,11) 79.6348 estimate D2E/DX2 ! ! D147 D(20,15,17,13) 104.7357 estimate D2E/DX2 ! ! D148 D(20,15,17,18) -162.5678 estimate D2E/DX2 ! ! D149 D(20,15,17,19) 0.2958 estimate D2E/DX2 ! ! D150 D(1,15,20,21) 107.6445 estimate D2E/DX2 ! ! D151 D(1,15,20,23) -73.6686 estimate D2E/DX2 ! ! D152 D(2,15,20,21) 111.5456 estimate D2E/DX2 ! ! D153 D(2,15,20,23) -69.7676 estimate D2E/DX2 ! ! D154 D(6,15,20,21) 136.53 estimate D2E/DX2 ! ! D155 D(6,15,20,23) -44.7831 estimate D2E/DX2 ! ! D156 D(9,15,20,21) 87.4244 estimate D2E/DX2 ! ! D157 D(9,15,20,23) -93.8888 estimate D2E/DX2 ! ! D158 D(14,15,20,21) 134.4128 estimate D2E/DX2 ! ! D159 D(14,15,20,23) -46.9004 estimate D2E/DX2 ! ! D160 D(16,15,20,21) -162.3888 estimate D2E/DX2 ! ! D161 D(16,15,20,23) 16.298 estimate D2E/DX2 ! ! D162 D(17,15,20,21) -0.1512 estimate D2E/DX2 ! ! D163 D(17,15,20,23) 178.5357 estimate D2E/DX2 ! ! D164 D(3,17,19,21) -111.3698 estimate D2E/DX2 ! ! D165 D(3,17,19,22) 70.0295 estimate D2E/DX2 ! ! D166 D(4,17,19,21) -107.9175 estimate D2E/DX2 ! ! D167 D(4,17,19,22) 73.4818 estimate D2E/DX2 ! ! D168 D(8,17,19,21) -136.5733 estimate D2E/DX2 ! ! D169 D(8,17,19,22) 44.8261 estimate D2E/DX2 ! ! D170 D(11,17,19,21) -87.3148 estimate D2E/DX2 ! ! D171 D(11,17,19,22) 94.0846 estimate D2E/DX2 ! ! D172 D(13,17,19,21) -133.5368 estimate D2E/DX2 ! ! D173 D(13,17,19,22) 47.8625 estimate D2E/DX2 ! ! D174 D(15,17,19,21) -0.3483 estimate D2E/DX2 ! ! D175 D(15,17,19,22) -178.949 estimate D2E/DX2 ! ! D176 D(18,17,19,21) 164.0851 estimate D2E/DX2 ! ! D177 D(18,17,19,22) -14.5156 estimate D2E/DX2 ! ! D178 D(17,19,21,20) 0.2492 estimate D2E/DX2 ! ! D179 D(22,19,21,20) 179.1433 estimate D2E/DX2 ! ! D180 D(15,20,21,19) -0.0688 estimate D2E/DX2 ! ! D181 D(23,20,21,19) -179.0268 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402754 -0.779038 -0.506152 2 6 0 1.323030 -1.377896 0.325239 3 6 0 1.377663 1.366189 0.351527 4 6 0 2.430796 0.742542 -0.493488 5 1 0 3.380947 -1.166164 -0.102364 6 1 0 2.330892 -1.150206 -1.563247 7 1 0 3.424328 1.086623 -0.087926 8 1 0 2.368589 1.134378 -1.543800 9 6 0 0.797040 -0.717430 1.399883 10 1 0 0.212900 -1.245041 2.169623 11 6 0 0.820275 0.707929 1.409488 12 1 0 0.249579 1.243036 2.184175 13 1 0 1.249316 2.454743 0.234664 14 1 0 1.169211 -2.462965 0.202932 15 6 0 -0.309732 -0.695356 -1.054565 16 1 0 0.184033 -1.385803 -1.741177 17 6 0 -0.300594 0.683709 -1.066182 18 1 0 0.224739 1.359419 -1.742215 19 6 0 -1.462089 1.148690 -0.254130 20 6 0 -1.484589 -1.127439 -0.238748 21 8 0 -2.156913 0.019620 0.227053 22 8 0 -1.922984 2.237347 0.045347 23 8 0 -1.965335 -2.204395 0.071612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488505 0.000000 3 C 2.527533 2.744755 0.000000 4 C 1.521891 2.528580 1.487305 0.000000 5 H 1.126842 2.112510 3.260671 2.167700 0.000000 6 H 1.122666 2.152675 3.302612 2.176433 1.799180 7 H 2.167768 3.264967 2.111898 1.126933 2.253251 8 H 2.176934 3.301215 2.151264 1.122747 2.897430 9 C 2.493007 1.366653 2.403673 2.895778 3.022364 10 H 3.488895 2.156801 3.388313 3.995211 3.899316 11 C 2.895684 2.403960 1.365016 2.493250 3.514963 12 H 3.995348 3.387805 2.155537 3.489711 4.564863 13 H 3.512345 3.834418 1.102307 2.204026 4.215259 14 H 2.204550 1.102721 3.837702 3.514523 2.581990 15 C 2.768635 2.244021 3.012369 3.145290 3.840502 16 H 2.610780 2.359545 3.657543 3.336843 3.599196 17 C 3.124316 2.970256 2.300483 2.791403 4.231397 18 H 3.293114 3.601875 2.390196 2.608935 4.362262 19 C 4.326276 3.804759 2.911755 3.921327 5.369970 20 C 3.912074 2.874636 3.841756 4.346488 4.867601 21 O 4.686791 3.751359 3.784438 4.699880 5.672962 22 O 5.302333 4.866716 3.427380 4.634672 6.303760 23 O 4.630945 3.400113 4.899292 5.322569 5.448938 6 7 8 9 10 6 H 0.000000 7 H 2.894059 0.000000 8 H 2.284978 1.799009 0.000000 9 C 3.364541 3.517218 3.816311 0.000000 10 H 4.292925 4.565792 4.908986 1.100951 0.000000 11 C 3.817300 3.027664 3.361703 1.425581 2.181926 12 H 4.909444 3.907165 4.289500 2.181342 2.488390 13 H 4.171085 2.589690 2.481747 3.409541 4.301933 14 H 2.488419 4.215415 4.174980 2.148975 2.503147 15 C 2.727369 4.248887 3.280348 2.692535 3.312203 16 H 2.167065 4.398368 3.341041 3.269367 3.913439 17 C 3.245772 3.872256 2.748774 3.041294 3.801866 18 H 3.281178 3.612265 2.164741 3.809673 4.699556 19 C 4.624437 4.889637 4.041973 3.364792 3.796066 20 C 4.038900 5.387233 4.654671 2.838847 2.948822 21 O 4.971324 5.691042 4.985857 3.262608 3.314960 22 O 5.670851 5.471350 4.707391 4.238397 4.604517 23 O 4.716105 6.317018 5.704372 3.406770 3.172809 11 12 13 14 15 11 C 0.000000 12 H 1.100987 0.000000 13 H 2.148406 2.503658 0.000000 14 H 3.410587 4.301801 4.918463 0.000000 15 C 3.052488 3.815708 3.743777 2.625455 0.000000 16 H 3.836041 4.724773 4.448434 2.431134 1.091768 17 C 2.717697 3.343704 2.689049 3.697639 1.379144 18 H 3.272970 3.928193 2.481440 4.391611 2.231731 19 C 2.858510 2.980611 3.049002 4.491848 2.317138 20 C 3.376041 3.807499 4.531047 3.003559 1.494169 21 O 3.276518 3.334408 4.187156 4.150531 2.359198 22 O 3.424247 3.206754 3.185371 5.628449 3.523228 23 O 4.246312 4.610157 5.662873 3.147933 2.507288 16 17 18 19 20 16 H 0.000000 17 C 2.230103 0.000000 18 H 2.745524 1.090678 0.000000 19 C 3.368187 1.491545 2.259246 0.000000 20 C 2.260165 2.316624 3.371450 2.276292 0.000000 21 O 3.365883 2.357836 3.368285 1.410360 1.408806 22 O 4.556139 2.506280 2.928967 1.219543 3.405097 23 O 2.928494 3.522369 4.559294 3.406251 1.219539 21 22 23 21 O 0.000000 22 O 2.237421 0.000000 23 O 2.237657 4.442022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402754 -0.779038 -0.506152 2 6 0 1.323030 -1.377896 0.325239 3 6 0 1.377663 1.366189 0.351527 4 6 0 2.430796 0.742542 -0.493488 5 1 0 3.380947 -1.166164 -0.102364 6 1 0 2.330892 -1.150206 -1.563247 7 1 0 3.424328 1.086623 -0.087926 8 1 0 2.368589 1.134378 -1.543800 9 6 0 0.797040 -0.717430 1.399883 10 1 0 0.212900 -1.245041 2.169623 11 6 0 0.820275 0.707929 1.409488 12 1 0 0.249579 1.243036 2.184175 13 1 0 1.249316 2.454743 0.234664 14 1 0 1.169211 -2.462965 0.202932 15 6 0 -0.309732 -0.695356 -1.054565 16 1 0 0.184033 -1.385803 -1.741177 17 6 0 -0.300594 0.683709 -1.066182 18 1 0 0.224739 1.359419 -1.742215 19 6 0 -1.462089 1.148690 -0.254130 20 6 0 -1.484589 -1.127439 -0.238748 21 8 0 -2.156913 0.019620 0.227053 22 8 0 -1.922984 2.237347 0.045347 23 8 0 -1.965335 -2.204395 0.071612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576681 0.8538830 0.6464755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2725238745 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.566869788804E-01 A.U. after 16 cycles Convg = 0.7421D-08 -V/T = 0.9988 ********************************************************************** 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 -- -1.55662 -1.45658 -1.44614 -1.37245 -1.24171 Alpha occ. eigenvalues -- -1.18843 -1.18670 -0.97204 -0.89809 -0.86280 Alpha occ. eigenvalues -- -0.83478 -0.81829 -0.68353 -0.66130 -0.64523 Alpha occ. eigenvalues -- -0.64434 -0.63132 -0.59979 -0.59251 -0.57244 Alpha occ. eigenvalues -- -0.55520 -0.55038 -0.54633 -0.53155 -0.51928 Alpha occ. eigenvalues -- -0.47570 -0.47210 -0.45668 -0.45568 -0.44311 Alpha occ. eigenvalues -- -0.43382 -0.42698 -0.37802 -0.34326 Alpha virt. eigenvalues -- -0.03904 -0.01600 0.03422 0.05175 0.06393 Alpha virt. eigenvalues -- 0.06590 0.08573 0.10071 0.11632 0.11787 Alpha virt. eigenvalues -- 0.11964 0.13165 0.13766 0.13882 0.14043 Alpha virt. eigenvalues -- 0.14244 0.14735 0.15003 0.15475 0.15521 Alpha virt. eigenvalues -- 0.16382 0.16633 0.18222 0.18707 0.19354 Alpha virt. eigenvalues -- 0.19656 0.22461 0.22779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118050 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136974 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900487 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913847 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913316 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.147461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849006 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151052 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.862410 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862614 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178659 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.818372 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.194149 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818049 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677463 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.679353 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257633 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256809 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.256631 Mulliken atomic charges: 1 1 C -0.136326 2 C -0.122166 3 C -0.118050 4 C -0.136974 5 H 0.099513 6 H 0.086153 7 H 0.099919 8 H 0.086684 9 C -0.147461 10 H 0.150994 11 C -0.151052 12 H 0.150908 13 H 0.137590 14 H 0.137386 15 C -0.178659 16 H 0.181628 17 C -0.194149 18 H 0.181951 19 C 0.322537 20 C 0.320647 21 O -0.257633 22 O -0.256809 23 O -0.256631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049340 2 C 0.015220 3 C 0.019540 4 C 0.049629 9 C 0.003533 11 C -0.000144 15 C 0.002969 17 C -0.012198 19 C 0.322537 20 C 0.320647 21 O -0.257633 22 O -0.256809 23 O -0.256631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3501 Y= -0.0855 Z= -2.2034 Tot= 5.7867 N-N= 4.682725238745D+02 E-N=-8.386329492723D+02 KE=-4.711910096357D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025838 -0.000048945 0.000001113 2 6 0.015656785 -0.006541933 0.013255663 3 6 0.012049723 0.004887189 0.010188917 4 6 -0.000049344 0.000013758 -0.000016366 5 1 0.000011823 0.000009483 -0.000011284 6 1 0.000009522 -0.000016974 0.000002634 7 1 0.000009803 0.000004039 -0.000017787 8 1 0.000006720 0.000003828 -0.000006346 9 6 -0.000007515 -0.000008055 0.000015310 10 1 -0.000007392 -0.000003635 -0.000012709 11 6 0.000018422 0.000018773 0.000019991 12 1 -0.000014329 0.000005195 -0.000018631 13 1 0.000005710 -0.000003983 -0.000013478 14 1 -0.000012468 0.000004060 0.000004888 15 6 -0.015650555 0.006540283 -0.013282676 16 1 0.000033670 0.000033328 0.000001155 17 6 -0.012096926 -0.004863792 -0.010111380 18 1 0.000029644 -0.000014013 0.000010057 19 6 0.000000832 0.000034882 -0.000020278 20 6 0.000009683 -0.000038675 -0.000009061 21 8 0.000010970 -0.000006298 0.000008142 22 8 0.000000373 -0.000018686 0.000006331 23 8 0.000010685 0.000010170 0.000005793 ------------------------------------------------------------------- Cartesian Forces: Max 0.015656785 RMS 0.004620266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005730008 RMS 0.000797325 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009827 RMS(Int)= 0.00024511 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402811 -0.779084 -0.506090 2 6 0 1.323403 -1.378060 0.325483 3 6 0 1.377627 1.366163 0.351509 4 6 0 2.430766 0.742540 -0.493516 5 1 0 3.381026 -1.166172 -0.102318 6 1 0 2.330872 -1.150228 -1.563232 7 1 0 3.424308 1.086598 -0.087959 8 1 0 2.368504 1.134358 -1.543824 9 6 0 0.797234 -0.717567 1.400008 10 1 0 0.213121 -1.245201 2.169753 11 6 0 0.820335 0.707850 1.409486 12 1 0 0.249618 1.242955 2.184159 13 1 0 1.249219 2.454723 0.234640 14 1 0 1.169480 -2.462947 0.203128 15 6 0 -0.309863 -0.695237 -1.054672 16 1 0 0.183926 -1.385680 -1.741136 17 6 0 -0.300680 0.683746 -1.066247 18 1 0 0.224670 1.359437 -1.742222 19 6 0 -1.462183 1.148751 -0.254209 20 6 0 -1.484740 -1.127318 -0.238872 21 8 0 -2.157057 0.019719 0.226944 22 8 0 -1.923048 2.237421 0.045268 23 8 0 -1.965494 -2.204276 0.071467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488425 0.000000 3 C 2.527561 2.744882 0.000000 4 C 1.521933 2.528627 1.487304 0.000000 5 H 1.126842 2.112279 3.260719 2.167766 0.000000 6 H 1.122707 2.152706 3.302595 2.176429 1.799263 7 H 2.167731 3.264854 2.111917 1.126933 2.253231 8 H 2.177000 3.301331 2.151246 1.122740 2.897512 9 C 2.492965 1.366642 2.403775 2.895820 3.022286 10 H 3.488860 2.156782 3.388408 3.995255 3.899253 11 C 2.895624 2.403989 1.365014 2.493212 3.514918 12 H 3.995288 3.387832 2.155502 3.489665 4.564820 13 H 3.512401 3.834577 1.102320 2.204049 4.215331 14 H 2.204425 1.102562 3.837633 3.514442 2.581833 15 C 2.768858 2.244690 3.012364 3.145337 3.840758 16 H 2.610891 2.359953 3.657421 3.336790 3.599355 17 C 3.124502 2.970792 2.300531 2.791465 4.231586 18 H 3.293265 3.602291 2.390202 2.608963 4.362404 19 C 4.326451 3.805300 2.911818 3.921393 5.370160 20 C 3.912254 2.875245 3.841763 4.346539 4.867837 21 O 4.686984 3.751945 3.784497 4.699963 5.673192 22 O 5.302486 4.867203 3.427438 4.634723 6.303922 23 O 4.631073 3.400589 4.899278 5.322597 5.449142 6 7 8 9 10 6 H 0.000000 7 H 2.894032 0.000000 8 H 2.284979 1.799041 0.000000 9 C 3.364526 3.517182 3.816368 0.000000 10 H 4.292908 4.565771 4.909036 1.100951 0.000000 11 C 3.817228 3.027617 3.361663 1.425636 2.182000 12 H 4.909367 3.907125 4.289444 2.181380 2.488465 13 H 4.171090 2.589758 2.481753 3.409662 4.302046 14 H 2.488391 4.215240 4.174938 2.148823 2.503026 15 C 2.727477 4.248941 3.280296 2.692883 3.312535 16 H 2.167133 4.398321 3.340944 3.269451 3.913520 17 C 3.245847 3.872322 2.748759 3.041629 3.802174 18 H 3.281241 3.612300 2.164728 3.809906 4.699768 19 C 4.624513 4.889713 4.041965 3.365196 3.796477 20 C 4.038979 5.387295 4.654629 2.839231 2.949255 21 O 4.971419 5.691136 4.985854 3.263051 3.315460 22 O 5.670915 5.471413 4.707376 4.238774 4.604922 23 O 4.716145 6.317059 5.704313 3.407051 3.173168 11 12 13 14 15 11 C 0.000000 12 H 1.100987 0.000000 13 H 2.148434 2.503639 0.000000 14 H 3.410448 4.301667 4.918417 0.000000 15 C 3.052553 3.815709 3.743703 2.625893 0.000000 16 H 3.835923 4.724614 4.448285 2.431458 1.091683 17 C 2.717814 3.343753 2.689025 3.697886 1.379062 18 H 3.273018 3.928188 2.481398 4.391773 2.231622 19 C 2.858700 2.980734 3.048973 4.492123 2.317084 20 C 3.376137 3.807528 4.530978 3.004023 1.494175 21 O 3.276705 3.334529 4.187125 4.150909 2.359200 22 O 3.424446 3.206914 3.185335 5.628686 3.523169 23 O 4.246366 4.610162 5.662798 3.148382 2.507290 16 17 18 19 20 16 H 0.000000 17 C 2.229988 0.000000 18 H 2.745420 1.090639 0.000000 19 C 3.368081 1.491551 2.259213 0.000000 20 C 2.260087 2.316571 3.371364 2.276233 0.000000 21 O 3.365811 2.357840 3.368246 1.410344 1.408790 22 O 4.556034 2.506282 2.928937 1.219543 3.405043 23 O 2.928419 3.522311 4.559204 3.406198 1.219539 21 22 23 21 O 0.000000 22 O 2.237402 0.000000 23 O 2.237638 4.441978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402934 -0.778781 -0.506066 2 6 0 1.323604 -1.377900 0.325507 3 6 0 1.377465 1.366330 0.351534 4 6 0 2.430687 0.742846 -0.493491 5 1 0 3.381199 -1.165740 -0.102294 6 1 0 2.331043 -1.149935 -1.563207 7 1 0 3.424183 1.087035 -0.087934 8 1 0 2.368373 1.134656 -1.543800 9 6 0 0.797348 -0.717477 1.400033 10 1 0 0.213305 -1.245189 2.169777 11 6 0 0.820261 0.707943 1.409511 12 1 0 0.249473 1.242972 2.184184 13 1 0 1.248913 2.454872 0.234665 14 1 0 1.169825 -2.462808 0.203153 15 6 0 -0.309752 -0.695293 -1.054648 16 1 0 0.184128 -1.385671 -1.741112 17 6 0 -0.300752 0.683691 -1.066223 18 1 0 0.224509 1.359451 -1.742197 19 6 0 -1.462316 1.148542 -0.254184 20 6 0 -1.484572 -1.127530 -0.238848 21 8 0 -2.157040 0.019418 0.226968 22 8 0 -1.923325 2.237151 0.045293 23 8 0 -1.965183 -2.204552 0.071492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576387 0.8537945 0.6464323 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2649478362 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.567155648353E-01 A.U. after 9 cycles Convg = 0.8319D-08 -V/T = 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006792 -0.000019337 -0.000043218 2 6 0.015576145 -0.006427848 0.013292331 3 6 0.012065191 0.004870412 0.010234932 4 6 -0.000051753 -0.000014249 -0.000006026 5 1 0.000026520 0.000018215 -0.000025423 6 1 0.000011073 -0.000016084 0.000030329 7 1 0.000007327 0.000010866 -0.000020600 8 1 0.000010236 -0.000001020 -0.000008044 9 6 0.000008805 -0.000001336 -0.000029210 10 1 -0.000006702 0.000003996 -0.000012691 11 6 0.000023150 0.000029888 0.000002044 12 1 -0.000017732 0.000001163 -0.000017967 13 1 0.000005449 -0.000015977 -0.000012088 14 1 -0.000017747 -0.000099524 -0.000007011 15 6 -0.015680790 0.006521640 -0.013250510 16 1 0.000072987 -0.000004432 -0.000018557 17 6 -0.012120831 -0.004850334 -0.010118170 18 1 0.000050783 0.000009338 -0.000002028 19 6 -0.000008598 0.000063753 -0.000005391 20 6 0.000019786 -0.000069146 -0.000000385 21 8 0.000005378 -0.000001088 0.000010458 22 8 0.000003256 -0.000018457 0.000003729 23 8 0.000011277 0.000009560 0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015680790 RMS 0.004618044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005704626 RMS 0.000795467 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009707 RMS(Int)= 0.00024554 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402723 -0.779033 -0.506179 2 6 0 1.322994 -1.377872 0.325221 3 6 0 1.378032 1.366349 0.351770 4 6 0 2.430853 0.742589 -0.493425 5 1 0 3.380926 -1.166138 -0.102395 6 1 0 2.330808 -1.150181 -1.563272 7 1 0 3.424406 1.086631 -0.087882 8 1 0 2.368569 1.134398 -1.543784 9 6 0 0.797101 -0.717356 1.399883 10 1 0 0.212941 -1.244965 2.169609 11 6 0 0.820470 0.708059 1.409614 12 1 0 0.249803 1.243189 2.184306 13 1 0 1.249580 2.454721 0.234861 14 1 0 1.169116 -2.462945 0.202907 15 6 0 -0.309818 -0.695391 -1.054629 16 1 0 0.183964 -1.385822 -1.741182 17 6 0 -0.300726 0.683594 -1.066286 18 1 0 0.224639 1.359295 -1.742193 19 6 0 -1.462240 1.148575 -0.254253 20 6 0 -1.484683 -1.127498 -0.238825 21 8 0 -2.157056 0.019526 0.226946 22 8 0 -1.923144 2.237235 0.045202 23 8 0 -1.965400 -2.204467 0.071535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488505 0.000000 3 C 2.527594 2.744901 0.000000 4 C 1.521936 2.528614 1.487234 0.000000 5 H 1.126842 2.112527 3.260574 2.167667 0.000000 6 H 1.122661 2.152659 3.302740 2.176501 1.799211 7 H 2.167836 3.265021 2.111678 1.126933 2.253235 8 H 2.176927 3.301198 2.151300 1.122785 2.897401 9 C 2.492969 1.366653 2.403715 2.895721 3.022316 10 H 3.488850 2.156768 3.388353 3.995154 3.899275 11 C 2.895725 2.404068 1.365011 2.493207 3.514928 12 H 3.995391 3.387904 2.155517 3.489674 4.564843 13 H 3.512271 3.834361 1.102144 2.203907 4.215092 14 H 2.204574 1.102734 3.837877 3.514585 2.582058 15 C 2.768695 2.244068 3.012901 3.145475 3.840565 16 H 2.610808 2.359550 3.657963 3.336996 3.599229 17 C 3.124361 2.970253 2.301145 2.791626 4.231448 18 H 3.293058 3.601759 2.390616 2.609047 4.362213 19 C 4.326324 3.804768 2.912359 3.921505 5.370030 20 C 3.912138 2.874698 3.842293 4.346661 4.867675 21 O 4.686870 3.751417 3.785018 4.700071 5.673051 22 O 5.302359 4.866705 3.427854 4.634800 6.303799 23 O 4.630994 3.400169 4.899775 5.322721 5.448998 6 7 8 9 10 6 H 0.000000 7 H 2.894142 0.000000 8 H 2.284974 1.799089 0.000000 9 C 3.364503 3.517178 3.816239 0.000000 10 H 4.292871 4.565754 4.908909 1.100951 0.000000 11 C 3.817358 3.027588 3.361687 1.425640 2.181968 12 H 4.909495 3.907103 4.289482 2.181420 2.488471 13 H 4.171050 2.589537 2.481727 3.409412 4.301808 14 H 2.488427 4.215493 4.174984 2.149005 2.503130 15 C 2.727354 4.249074 3.280421 2.692653 3.312253 16 H 2.167053 4.398510 3.341104 3.269415 3.913434 17 C 3.245720 3.872508 2.748885 3.041361 3.801869 18 H 3.281072 3.612423 2.164806 3.809571 4.699415 19 C 4.624395 4.889870 4.042053 3.364890 3.796099 20 C 4.038892 5.387421 4.654744 2.839035 2.948945 21 O 4.971320 5.691269 4.985951 3.262794 3.315081 22 O 5.670792 5.471552 4.707433 4.238455 4.604528 23 O 4.716091 6.317178 5.704434 3.406965 3.172967 11 12 13 14 15 11 C 0.000000 12 H 1.100987 0.000000 13 H 2.148258 2.503538 0.000000 14 H 3.410712 4.301919 4.918428 0.000000 15 C 3.052822 3.816015 3.744024 2.625431 0.000000 16 H 3.836274 4.724986 4.448602 2.431091 1.091728 17 C 2.718044 3.344036 2.689484 3.697566 1.379064 18 H 3.273074 3.928295 2.481774 4.391466 2.231620 19 C 2.858894 2.981042 3.049462 4.491782 2.317087 20 C 3.376441 3.807908 4.531321 3.003530 1.494175 21 O 3.276957 3.334904 4.187530 4.150501 2.359201 22 O 3.424532 3.207115 3.185819 5.628377 3.523173 23 O 4.246685 4.610559 5.663109 3.147897 2.507291 16 17 18 19 20 16 H 0.000000 17 C 2.229998 0.000000 18 H 2.745419 1.090610 0.000000 19 C 3.368103 1.491550 2.259188 0.000000 20 C 2.260131 2.316571 3.371355 2.276236 0.000000 21 O 3.365844 2.357837 3.368228 1.410345 1.408791 22 O 4.556053 2.506282 2.928913 1.219543 3.405047 23 O 2.928462 3.522310 4.559197 3.406200 1.219539 21 22 23 21 O 0.000000 22 O 2.237404 0.000000 23 O 2.237639 4.441981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402643 -0.779324 -0.506155 2 6 0 1.322838 -1.378026 0.325245 3 6 0 1.378225 1.366188 0.351794 4 6 0 2.430966 0.742294 -0.493402 5 1 0 3.380797 -1.166553 -0.102372 6 1 0 2.330681 -1.150463 -1.563248 7 1 0 3.424563 1.086210 -0.087858 8 1 0 2.368733 1.134112 -1.543760 9 6 0 0.797029 -0.717443 1.399906 10 1 0 0.212802 -1.244978 2.169632 11 6 0 0.820580 0.707969 1.409638 12 1 0 0.249980 1.243172 2.184329 13 1 0 1.249911 2.454577 0.234884 14 1 0 1.168822 -2.463079 0.202931 15 6 0 -0.309887 -0.695337 -1.054606 16 1 0 0.183807 -1.385831 -1.741159 17 6 0 -0.300620 0.683647 -1.066263 18 1 0 0.224831 1.359282 -1.742169 19 6 0 -1.462075 1.148776 -0.254229 20 6 0 -1.484807 -1.127295 -0.238802 21 8 0 -2.157035 0.019815 0.226969 22 8 0 -1.922840 2.237494 0.045226 23 8 0 -1.965661 -2.204202 0.071559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576383 0.8537934 0.6464322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2648746469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.567094579853E-01 A.U. after 9 cycles Convg = 0.9357D-08 -V/T = 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028386 -0.000019852 0.000012073 2 6 0.015673745 -0.006522552 0.013303300 3 6 0.011967418 0.004764712 0.010221280 4 6 -0.000019284 -0.000016241 -0.000057705 5 1 0.000009192 0.000003236 -0.000014169 6 1 0.000013163 -0.000011856 0.000001765 7 1 0.000023519 -0.000005079 -0.000031855 8 1 0.000007930 0.000003166 0.000020209 9 6 -0.000002477 -0.000012712 -0.000005202 10 1 -0.000010538 0.000000881 -0.000011939 11 6 0.000035663 0.000008089 -0.000023333 12 1 -0.000013860 -0.000002924 -0.000018276 13 1 0.000004353 0.000102501 -0.000023155 14 1 -0.000012617 0.000015865 0.000006257 15 6 -0.015677238 0.006523262 -0.013288032 16 1 0.000053822 0.000010211 -0.000010952 17 6 -0.012118478 -0.004836619 -0.010085729 18 1 0.000063164 0.000017099 -0.000004353 19 6 0.000009319 0.000063303 -0.000012878 20 6 0.000001581 -0.000065497 0.000004511 21 8 0.000005793 -0.000010320 0.000010410 22 8 0.000001078 -0.000018266 0.000004185 23 8 0.000013137 0.000009593 0.000003590 ------------------------------------------------------------------- Cartesian Forces: Max 0.015677238 RMS 0.004619580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005734130 RMS 0.000796083 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 -- first step. ITU= 0 Eigenvalues --- -0.00127 0.00748 0.00862 0.00898 0.00929 Eigenvalues --- 0.01091 0.01237 0.01868 0.02480 0.02492 Eigenvalues --- 0.02610 0.02729 0.02876 0.02897 0.03099 Eigenvalues --- 0.03391 0.03629 0.03732 0.04044 0.04164 Eigenvalues --- 0.04791 0.04941 0.05442 0.06285 0.06607 Eigenvalues --- 0.07060 0.07419 0.07962 0.08487 0.09249 Eigenvalues --- 0.09495 0.09690 0.10147 0.11151 0.12140 Eigenvalues --- 0.13364 0.13617 0.16033 0.19380 0.20935 Eigenvalues --- 0.23039 0.24887 0.24992 0.24999 0.26041 Eigenvalues --- 0.26841 0.27089 0.28776 0.29081 0.30872 Eigenvalues --- 0.30881 0.31200 0.31380 0.32832 0.33574 Eigenvalues --- 0.33578 0.35351 0.36484 0.39086 0.42798 Eigenvalues --- 0.43513 0.95586 0.95588 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.34411 -0.33960 -0.26036 -0.24962 -0.18772 R15 R10 R5 R26 R24 1 -0.18757 -0.18514 -0.18500 -0.17150 -0.16847 RFO step: Lambda0=1.239238571D-02 Lambda=-9.89811101D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.01265180 RMS(Int)= 0.00037919 Iteration 2 RMS(Cart)= 0.00017072 RMS(Int)= 0.00017371 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81287 -0.00064 0.00000 -0.00039 -0.00047 2.81240 R2 2.87596 0.00064 0.00000 0.00283 0.00291 2.87887 R3 2.12942 0.00000 0.00000 -0.00080 -0.00080 2.12862 R4 2.12153 0.00030 0.00000 0.00248 0.00250 2.12403 R5 5.23196 0.00218 0.00000 -0.06772 -0.06779 5.16417 R6 4.93366 0.00106 0.00000 -0.02441 -0.02441 4.90925 R7 2.58260 -0.00009 0.00000 0.01580 0.01581 2.59841 R8 2.08384 -0.00122 0.00000 -0.00016 -0.00029 2.08355 R9 4.24059 0.00573 0.00000 -0.10744 -0.10765 4.13293 R10 4.45889 0.00336 0.00000 -0.05058 -0.05065 4.40824 R11 2.81060 -0.00044 0.00000 -0.00041 -0.00047 2.81013 R12 2.57951 -0.00005 0.00000 0.01533 0.01541 2.59492 R13 2.08306 -0.00090 0.00000 -0.00061 -0.00088 2.08218 R14 4.34728 0.00451 0.00000 -0.13725 -0.13746 4.20983 R15 4.51682 0.00267 0.00000 -0.07191 -0.07190 4.44492 R16 2.12959 0.00000 0.00000 -0.00127 -0.00127 2.12832 R17 2.12168 0.00019 0.00000 0.00202 0.00194 2.12363 R18 5.27499 0.00188 0.00000 -0.07960 -0.07965 5.19533 R19 4.93017 0.00090 0.00000 -0.03280 -0.03278 4.89739 R20 5.15398 0.00079 0.00000 -0.02617 -0.02598 5.12800 R21 5.19443 0.00057 0.00000 -0.03637 -0.03616 5.15827 R22 2.08050 0.00000 0.00000 0.00095 0.00095 2.08144 R23 2.69396 0.00084 0.00000 -0.00644 -0.00633 2.68763 R24 5.08815 0.00356 0.00000 -0.04676 -0.04687 5.04129 R25 2.08056 0.00000 0.00000 0.00126 0.00126 2.08183 R26 5.13570 0.00312 0.00000 -0.06009 -0.06017 5.07553 R27 5.08157 0.00252 0.00000 -0.11767 -0.11743 4.96413 R28 4.96139 0.00342 0.00000 -0.07980 -0.07972 4.88167 R29 2.06314 -0.00094 0.00000 -0.00177 -0.00153 2.06161 R30 2.60620 -0.00115 0.00000 0.00877 0.00861 2.61482 R31 2.82357 0.00007 0.00000 -0.00710 -0.00709 2.81648 R32 2.06108 -0.00075 0.00000 -0.00168 -0.00149 2.05960 R33 2.81861 0.00008 0.00000 -0.00651 -0.00650 2.81211 R34 2.66519 -0.00022 0.00000 -0.00312 -0.00314 2.66206 R35 2.30460 -0.00002 0.00000 0.00017 0.00017 2.30477 R36 2.66226 -0.00022 0.00000 -0.00293 -0.00295 2.65931 R37 2.30459 -0.00001 0.00000 0.00014 0.00014 2.30473 A1 1.99430 0.00039 0.00000 -0.00458 -0.00474 1.98956 A2 1.86641 -0.00084 0.00000 -0.00363 -0.00356 1.86284 A3 1.92461 0.00036 0.00000 -0.00479 -0.00471 1.91989 A4 1.90128 -0.00014 0.00000 0.00755 0.00707 1.90835 A5 1.91725 -0.00026 0.00000 0.00608 0.00617 1.92341 A6 1.56028 -0.00027 0.00000 -0.00342 -0.00342 1.55686 A7 1.82550 -0.00040 0.00000 -0.00457 -0.00468 1.82082 A8 1.85396 0.00048 0.00000 -0.00041 -0.00003 1.85392 A9 2.77025 0.00054 0.00000 -0.01509 -0.01532 2.75493 A10 2.54524 0.00053 0.00000 0.00020 0.00061 2.54585 A11 0.95617 -0.00021 0.00000 0.00932 0.00945 0.96561 A12 2.12227 0.00007 0.00000 -0.00483 -0.00530 2.11697 A13 2.02096 0.00053 0.00000 -0.00589 -0.00604 2.01492 A14 2.10489 0.00004 0.00000 0.00000 -0.00023 2.10466 A15 2.09957 -0.00129 0.00000 0.02424 0.02421 2.12379 A16 1.40223 -0.00014 0.00000 0.00362 0.00372 1.40595 A17 2.12619 -0.00010 0.00000 -0.00487 -0.00550 2.12069 A18 2.02227 0.00043 0.00000 -0.00634 -0.00654 2.01573 A19 2.10696 0.00009 0.00000 0.00010 -0.00024 2.10672 A20 2.07213 -0.00086 0.00000 0.03279 0.03280 2.10492 A21 1.42404 -0.00020 0.00000 -0.00271 -0.00264 1.42140 A22 1.99425 0.00030 0.00000 -0.00581 -0.00595 1.98830 A23 1.90128 -0.00030 0.00000 0.00548 0.00484 1.90612 A24 1.91784 -0.00013 0.00000 0.00727 0.00735 1.92519 A25 1.52998 -0.00005 0.00000 0.00381 0.00377 1.53375 A26 1.78937 -0.00015 0.00000 0.00353 0.00339 1.79276 A27 1.86687 -0.00059 0.00000 -0.00080 -0.00073 1.86614 A28 1.92402 0.00024 0.00000 -0.00513 -0.00504 1.91898 A29 1.85350 0.00047 0.00000 -0.00076 -0.00021 1.85329 A30 2.80215 0.00044 0.00000 -0.02082 -0.02095 2.78120 A31 2.57837 0.00044 0.00000 -0.00492 -0.00437 2.57401 A32 0.95559 -0.00024 0.00000 0.00944 0.00953 0.96513 A33 2.12043 -0.00026 0.00000 -0.00252 -0.00239 2.11804 A34 2.07399 0.00020 0.00000 -0.00762 -0.00780 2.06618 A35 2.07498 0.00012 0.00000 0.00745 0.00739 2.08237 A36 2.00774 -0.00025 0.00000 0.01141 0.01132 2.01906 A37 1.57544 -0.00039 0.00000 -0.00367 -0.00366 1.57178 A38 2.07555 0.00032 0.00000 -0.00687 -0.00697 2.06858 A39 2.12073 -0.00032 0.00000 -0.00247 -0.00234 2.11839 A40 2.07401 0.00006 0.00000 0.00672 0.00657 2.08058 A41 1.54902 0.00001 0.00000 0.00643 0.00641 1.55543 A42 2.01697 -0.00034 0.00000 0.00816 0.00804 2.02501 A43 0.94773 -0.00068 0.00000 0.01300 0.01302 0.96075 A44 0.84048 -0.00066 0.00000 0.01109 0.01118 0.85166 A45 1.59620 0.00016 0.00000 -0.00077 -0.00076 1.59544 A46 2.28294 -0.00021 0.00000 0.00648 0.00648 2.28942 A47 0.87564 -0.00040 0.00000 0.00859 0.00856 0.88419 A48 1.88021 0.00000 0.00000 0.00437 0.00446 1.88467 A49 1.71978 0.00016 0.00000 -0.00099 -0.00105 1.71872 A50 1.33941 -0.00076 0.00000 0.01650 0.01646 1.35587 A51 0.96631 -0.00046 0.00000 0.00675 0.00669 0.97299 A52 0.84912 -0.00029 0.00000 0.01054 0.01063 0.85976 A53 1.73025 0.00011 0.00000 0.00340 0.00345 1.73370 A54 2.52334 -0.00024 0.00000 0.00549 0.00538 2.52872 A55 0.83162 -0.00084 0.00000 0.01399 0.01409 0.84571 A56 1.96297 -0.00114 0.00000 0.03174 0.03185 1.99482 A57 1.58395 0.00022 0.00000 -0.00126 -0.00127 1.58268 A58 1.39298 0.00046 0.00000 -0.00649 -0.00651 1.38647 A59 1.18174 -0.00034 0.00000 0.01678 0.01677 1.19851 A60 2.30976 -0.00054 0.00000 0.01108 0.01121 2.32097 A61 1.55752 0.00023 0.00000 -0.00121 -0.00125 1.55627 A62 2.24475 0.00029 0.00000 -0.00678 -0.00711 2.23765 A63 2.11310 -0.00012 0.00000 -0.00046 -0.00065 2.11245 A64 1.87441 0.00005 0.00000 -0.00264 -0.00264 1.87178 A65 0.86327 -0.00031 0.00000 0.01140 0.01136 0.87462 A66 1.87161 0.00001 0.00000 0.00565 0.00572 1.87733 A67 1.71135 0.00015 0.00000 -0.00135 -0.00139 1.70996 A68 0.93894 -0.00060 0.00000 0.01511 0.01517 0.95410 A69 0.82696 -0.00049 0.00000 0.01453 0.01468 0.84164 A70 1.59663 0.00016 0.00000 0.00040 0.00043 1.59706 A71 2.27013 -0.00014 0.00000 0.00747 0.00750 2.27763 A72 1.32465 -0.00065 0.00000 0.01989 0.01988 1.34453 A73 0.94762 -0.00032 0.00000 0.01111 0.01103 0.95865 A74 1.74349 0.00008 0.00000 0.00305 0.00313 1.74662 A75 0.82714 -0.00027 0.00000 0.01185 0.01190 0.83904 A76 2.49752 -0.00017 0.00000 0.00777 0.00764 2.50517 A77 0.81720 -0.00063 0.00000 0.01777 0.01793 0.83513 A78 1.57477 0.00016 0.00000 -0.00150 -0.00147 1.57329 A79 1.93955 -0.00091 0.00000 0.03584 0.03593 1.97549 A80 1.39229 0.00046 0.00000 -0.00689 -0.00692 1.38537 A81 2.28938 -0.00036 0.00000 0.01551 0.01574 2.30512 A82 1.17472 -0.00026 0.00000 0.01817 0.01807 1.19279 A83 1.55094 0.00016 0.00000 -0.00331 -0.00336 1.54758 A84 2.24966 0.00014 0.00000 -0.00687 -0.00726 2.24240 A85 1.87757 0.00006 0.00000 -0.00271 -0.00272 1.87484 A86 2.11694 -0.00007 0.00000 -0.00027 -0.00054 2.11641 A87 1.89634 0.00008 0.00000 0.00417 0.00414 1.90047 A88 2.35502 -0.00003 0.00000 0.00040 0.00038 2.35540 A89 2.03160 -0.00005 0.00000 -0.00432 -0.00434 2.02726 A90 1.89686 0.00009 0.00000 0.00432 0.00428 1.90114 A91 2.35221 -0.00005 0.00000 0.00038 0.00036 2.35257 A92 2.03392 -0.00004 0.00000 -0.00445 -0.00447 2.02945 A93 1.87958 -0.00029 0.00000 -0.00308 -0.00315 1.87643 D1 -0.45370 0.00161 0.00000 -0.04010 -0.03997 -0.49367 D2 2.96783 -0.00089 0.00000 0.00166 0.00173 2.96956 D3 1.65154 0.00108 0.00000 -0.03599 -0.03650 1.61504 D4 -1.21011 -0.00142 0.00000 0.00577 0.00519 -1.20492 D5 -2.62318 0.00138 0.00000 -0.04092 -0.04086 -2.66404 D6 0.79835 -0.00112 0.00000 0.00085 0.00083 0.79918 D7 0.00385 -0.00018 0.00000 -0.00258 -0.00258 0.00126 D8 2.09015 -0.00095 0.00000 -0.00346 -0.00395 2.08619 D9 -2.16922 -0.00062 0.00000 0.00280 0.00274 -2.16647 D10 -0.87068 -0.00124 0.00000 0.02188 0.02197 -0.84871 D11 -1.17879 -0.00093 0.00000 0.01405 0.01411 -1.16468 D12 -2.08189 0.00073 0.00000 -0.00034 0.00003 -2.08186 D13 0.00441 -0.00003 0.00000 -0.00123 -0.00134 0.00307 D14 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D69 2.96209 0.00048 0.00000 -0.01649 -0.01637 2.94571 D70 0.88983 0.00086 0.00000 -0.03188 -0.03176 0.85808 D71 -2.97701 -0.00025 0.00000 0.01797 0.01790 -2.95911 D72 -0.00460 0.00009 0.00000 0.00067 0.00070 -0.00390 D73 -2.07685 0.00047 0.00000 -0.01473 -0.01469 -2.09154 D74 -0.89885 -0.00076 0.00000 0.03148 0.03134 -0.86751 D75 2.07357 -0.00042 0.00000 0.01417 0.01414 2.08771 D76 0.00131 -0.00004 0.00000 -0.00122 -0.00124 0.00007 D77 -2.55741 -0.00004 0.00000 0.01229 0.01227 -2.54514 D78 -2.41851 -0.00001 0.00000 0.01576 0.01577 -2.40274 D79 -1.46072 -0.00023 0.00000 0.01449 0.01461 -1.44611 D80 -1.83031 -0.00008 0.00000 0.01659 0.01668 -1.81363 D81 2.13315 -0.00009 0.00000 0.01237 0.01235 2.14550 D82 0.25617 -0.00008 0.00000 0.01455 0.01450 0.27067 D83 1.59004 0.00011 0.00000 0.00237 0.00238 1.59242 D84 1.72894 0.00015 0.00000 0.00583 0.00588 1.73482 D85 2.68673 -0.00007 0.00000 0.00456 0.00472 2.69145 D86 2.31714 0.00007 0.00000 0.00666 0.00679 2.32393 D87 -0.00259 0.00007 0.00000 0.00245 0.00245 -0.00013 D88 -1.87957 0.00008 0.00000 0.00463 0.00461 -1.87496 D89 -1.60247 -0.00002 0.00000 0.00108 0.00112 -1.60135 D90 -1.75047 0.00000 0.00000 -0.00029 -0.00035 -1.75082 D91 -2.69091 0.00005 0.00000 -0.00326 -0.00341 -2.69432 D92 -0.00256 0.00007 0.00000 0.00242 0.00243 -0.00013 D93 -2.31392 0.00015 0.00000 -0.00186 -0.00204 -2.31596 D94 1.87937 0.00008 0.00000 0.00032 0.00033 1.87970 D95 2.55805 0.00000 0.00000 -0.01229 -0.01224 2.54580 D96 2.41005 0.00002 0.00000 -0.01367 -0.01371 2.39634 D97 1.46961 0.00007 0.00000 -0.01664 -0.01677 1.45284 D98 -2.12523 0.00009 0.00000 -0.01095 -0.01093 -2.13616 D99 1.84660 0.00017 0.00000 -0.01524 -0.01540 1.83120 D100 -0.24330 0.00010 0.00000 -0.01306 -0.01303 -0.25633 D101 -0.50554 0.00031 0.00000 -0.00698 -0.00703 -0.51257 D102 -0.00768 0.00004 0.00000 0.00082 0.00084 -0.00684 D103 0.37508 0.00000 0.00000 0.00557 0.00553 0.38060 D104 -0.94649 0.00064 0.00000 -0.01425 -0.01428 -0.96077 D105 -0.50840 0.00020 0.00000 -0.00555 -0.00555 -0.51395 D106 1.10946 -0.00039 0.00000 0.02998 0.02989 1.13935 D107 -2.33122 0.00011 0.00000 -0.00668 -0.00670 -2.33792 D108 -0.00656 -0.00003 0.00000 -0.00068 -0.00068 -0.00724 D109 0.49130 -0.00029 0.00000 0.00713 0.00720 0.49850 D110 0.87405 -0.00033 0.00000 0.01188 0.01188 0.88594 D111 -0.44751 0.00031 0.00000 -0.00794 -0.00793 -0.45544 D112 -0.00942 -0.00013 0.00000 0.00076 0.00080 -0.00861 D113 1.60844 -0.00072 0.00000 0.03628 0.03624 1.64468 D114 -1.83224 -0.00023 0.00000 -0.00038 -0.00035 -1.83258 D115 -0.89623 0.00036 0.00000 -0.01044 -0.01043 -0.90666 D116 -0.39837 0.00010 0.00000 -0.00263 -0.00255 -0.40092 D117 -0.01561 0.00006 0.00000 0.00212 0.00213 -0.01348 D118 -1.33718 0.00069 0.00000 -0.01770 -0.01768 -1.35486 D119 -0.89909 0.00025 0.00000 -0.00900 -0.00895 -0.90803 D120 0.71877 -0.00034 0.00000 0.02652 0.02649 0.74527 D121 -2.72190 0.00016 0.00000 -0.01014 -0.01010 -2.73200 D122 0.44231 -0.00037 0.00000 0.00599 0.00596 0.44827 D123 0.94017 -0.00064 0.00000 0.01380 0.01384 0.95401 D124 1.32292 -0.00068 0.00000 0.01855 0.01852 1.34144 D125 0.00136 -0.00004 0.00000 -0.00127 -0.00129 0.00007 D126 0.43945 -0.00048 0.00000 0.00743 0.00744 0.44689 D127 2.05731 -0.00107 0.00000 0.04296 0.04288 2.10019 D128 -1.38337 -0.00057 0.00000 0.00629 0.00629 -1.37708 D129 -0.00987 0.00010 0.00000 -0.00299 -0.00304 -0.01291 D130 0.48799 -0.00017 0.00000 0.00481 0.00484 0.49283 D131 0.87074 -0.00021 0.00000 0.00956 0.00952 0.88026 D132 -0.45082 0.00043 0.00000 -0.01026 -0.01029 -0.46111 D133 -0.01273 -0.00001 0.00000 -0.00156 -0.00156 -0.01429 D134 1.60513 -0.00060 0.00000 0.03397 0.03388 1.63901 D135 -1.83555 -0.00010 0.00000 -0.00269 -0.00271 -1.83826 D136 -1.65174 0.00084 0.00000 -0.03295 -0.03292 -1.68466 D137 -1.15388 0.00057 0.00000 -0.02514 -0.02504 -1.17892 D138 -0.77112 0.00053 0.00000 -0.02039 -0.02036 -0.79148 D139 -2.09269 0.00117 0.00000 -0.04021 -0.04017 -2.13286 D140 -1.65460 0.00073 0.00000 -0.03151 -0.03144 -1.68603 D141 -0.03674 0.00014 0.00000 0.00402 0.00400 -0.03274 D142 2.80577 0.00064 0.00000 -0.03264 -0.03259 2.77318 D143 1.83084 0.00018 0.00000 -0.00110 -0.00114 1.82970 D144 2.32870 -0.00009 0.00000 0.00670 0.00674 2.33544 D145 2.71145 -0.00013 0.00000 0.01146 0.01142 2.72288 D146 1.38989 0.00051 0.00000 -0.00836 -0.00839 1.38150 D147 1.82798 0.00007 0.00000 0.00034 0.00034 1.82833 D148 -2.83734 -0.00052 0.00000 0.03586 0.03578 -2.80156 D149 0.00516 -0.00003 0.00000 -0.00080 -0.00081 0.00436 D150 1.87875 0.00022 0.00000 -0.00905 -0.00909 1.86966 D151 -1.28576 0.00025 0.00000 0.00500 0.00496 -1.28080 D152 1.94684 0.00013 0.00000 -0.00560 -0.00557 1.94127 D153 -1.21767 0.00016 0.00000 0.00845 0.00848 -1.20919 D154 2.38290 -0.00001 0.00000 0.00406 0.00410 2.38700 D155 -0.78161 0.00002 0.00000 0.01811 0.01815 -0.76346 D156 1.52584 0.00043 0.00000 -0.01211 -0.01215 1.51369 D157 -1.63867 0.00045 0.00000 0.00194 0.00189 -1.63677 D158 2.34595 -0.00042 0.00000 0.00157 0.00165 2.34760 D159 -0.81857 -0.00040 0.00000 0.01562 0.01570 -0.80287 D160 -2.83422 -0.00064 0.00000 0.02120 0.02127 -2.81295 D161 0.28445 -0.00061 0.00000 0.03525 0.03532 0.31978 D162 -0.00264 0.00006 0.00000 -0.00919 -0.00924 -0.01188 D163 3.11604 0.00008 0.00000 0.00486 0.00481 3.12085 D164 -1.94377 -0.00010 0.00000 0.00566 0.00566 -1.93811 D165 1.22225 -0.00011 0.00000 -0.00749 -0.00746 1.21478 D166 -1.88352 -0.00021 0.00000 0.00812 0.00814 -1.87537 D167 1.28250 -0.00022 0.00000 -0.00503 -0.00498 1.27752 D168 -2.38365 -0.00003 0.00000 -0.00532 -0.00547 -2.38912 D169 0.78236 -0.00004 0.00000 -0.01847 -0.01859 0.76377 D170 -1.52393 -0.00032 0.00000 0.01383 0.01386 -1.51007 D171 1.64209 -0.00033 0.00000 0.00068 0.00073 1.64282 D172 -2.33066 0.00029 0.00000 -0.00418 -0.00434 -2.33500 D173 0.83536 0.00028 0.00000 -0.01733 -0.01747 0.81789 D174 -0.00608 -0.00001 0.00000 0.01051 0.01058 0.00450 D175 -3.12325 -0.00002 0.00000 -0.00264 -0.00255 -3.12580 D176 2.86383 0.00048 0.00000 -0.02411 -0.02418 2.83965 D177 -0.25334 0.00047 0.00000 -0.03726 -0.03730 -0.29064 D178 0.00435 0.00005 0.00000 -0.01616 -0.01623 -0.01188 D179 3.12664 0.00005 0.00000 -0.00572 -0.00584 3.12080 D180 -0.00120 -0.00006 0.00000 0.01570 0.01576 0.01456 D181 -3.12461 -0.00008 0.00000 0.00450 0.00460 -3.12001 Item Value Threshold Converged? Maximum Force 0.005730 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.062977 0.001800 NO RMS Displacement 0.012674 0.001200 NO Predicted change in Energy= 4.567560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394234 -0.780417 -0.508948 2 6 0 1.299058 -1.373730 0.305590 3 6 0 1.344337 1.357385 0.325833 4 6 0 2.418761 0.742781 -0.498311 5 1 0 3.361877 -1.172061 -0.085743 6 1 0 2.336909 -1.160349 -1.565221 7 1 0 3.400302 1.094683 -0.072629 8 1 0 2.371883 1.140906 -1.548154 9 6 0 0.788014 -0.718189 1.400937 10 1 0 0.210327 -1.253266 2.171110 11 6 0 0.806928 0.703903 1.407383 12 1 0 0.239873 1.245589 2.181123 13 1 0 1.219190 2.445606 0.206819 14 1 0 1.151826 -2.459452 0.182365 15 6 0 -0.284795 -0.695472 -1.041475 16 1 0 0.190042 -1.379158 -1.746663 17 6 0 -0.273721 0.688150 -1.051433 18 1 0 0.232549 1.357310 -1.746976 19 6 0 -1.435741 1.148804 -0.243992 20 6 0 -1.460376 -1.122096 -0.230707 21 8 0 -2.126186 0.022633 0.245352 22 8 0 -1.897738 2.236134 0.058952 23 8 0 -1.943699 -2.197202 0.082336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488256 0.000000 3 C 2.523755 2.731566 0.000000 4 C 1.523432 2.525789 1.487057 0.000000 5 H 1.126419 2.109274 3.261589 2.174005 0.000000 6 H 1.123987 2.150024 3.301555 2.183323 1.799875 7 H 2.172221 3.263639 2.110635 1.126261 2.267107 8 H 2.184474 3.303137 2.148148 1.123775 2.910077 9 C 2.496293 1.375021 2.402780 2.898432 3.006824 10 H 3.489377 2.163333 3.392127 3.998399 3.877145 11 C 2.897425 2.402645 1.373171 2.496234 3.503774 12 H 3.997806 3.391213 2.162045 3.489947 4.553089 13 H 3.507175 3.821448 1.101840 2.199044 4.214762 14 H 2.200148 1.102567 3.824381 3.510376 2.571689 15 C 2.732763 2.187054 2.955981 3.110114 3.799839 16 H 2.597862 2.332742 3.621644 3.320872 3.586374 17 C 3.093373 2.926857 2.227745 2.749252 4.196488 18 H 3.282601 3.578974 2.352150 2.591589 4.353172 19 C 4.296604 3.760897 2.845530 3.884163 5.331848 20 C 3.879714 2.822306 3.784703 4.312433 4.824690 21 O 4.652747 3.699426 3.719217 4.661351 5.626345 22 O 5.276657 4.828193 3.369640 4.601392 6.268993 23 O 4.601583 3.353121 4.848253 5.292609 5.406321 6 7 8 9 10 6 H 0.000000 7 H 2.905822 0.000000 8 H 2.301583 1.799154 0.000000 9 C 3.375303 3.504561 3.829100 0.000000 10 H 4.300134 4.552271 4.923140 1.101452 0.000000 11 C 3.827878 3.011434 3.372722 1.422232 2.183970 12 H 4.921502 3.884647 4.296967 2.183019 2.499049 13 H 4.170411 2.580763 2.472019 3.409021 4.307888 14 H 2.479142 4.213376 4.176818 2.156218 2.509266 15 C 2.713623 4.209900 3.269089 2.667734 3.298027 16 H 2.165603 4.384979 3.339245 3.271365 3.919848 17 C 3.239801 3.823842 2.729641 3.019799 3.793175 18 H 3.286331 3.592642 2.159424 3.811245 4.708184 19 C 4.616354 4.839382 4.024786 3.337146 3.783147 20 C 4.025141 5.344650 4.641449 2.807251 2.928682 21 O 4.959520 5.638482 4.969892 3.221297 3.285689 22 O 5.666239 5.421204 4.691692 4.212150 4.591411 23 O 4.702458 6.278445 5.694358 3.374677 3.145444 11 12 13 14 15 11 C 0.000000 12 H 1.101656 0.000000 13 H 2.155190 2.509377 0.000000 14 H 3.409757 4.307438 4.905582 0.000000 15 C 3.024404 3.798438 3.699538 2.583271 0.000000 16 H 3.829843 4.724328 4.416340 2.411060 1.090957 17 C 2.685857 3.320231 2.626905 3.669038 1.383702 18 H 3.272130 3.929694 2.444415 4.374369 2.231433 19 C 2.820380 2.949277 2.988910 4.460583 2.315602 20 C 3.340401 3.783345 4.483302 2.963571 1.490417 21 O 3.227632 3.292578 4.130838 4.112186 2.358457 22 O 3.388394 3.170831 3.127456 5.600321 3.522334 23 O 4.211664 4.585379 5.619166 3.108224 2.504018 16 17 18 19 20 16 H 0.000000 17 C 2.229839 0.000000 18 H 2.736798 1.089892 0.000000 19 C 3.360325 1.488105 2.255134 0.000000 20 C 2.255678 2.314893 3.363409 2.271073 0.000000 21 O 3.361258 2.357158 3.363683 1.408700 1.407245 22 O 4.548561 2.503326 2.927769 1.219632 3.398955 23 O 2.926993 3.521294 4.551592 3.400040 1.219611 21 22 23 21 O 0.000000 22 O 2.233052 0.000000 23 O 2.233280 4.433636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396140 -0.772169 -0.488165 2 6 0 1.294773 -1.370225 0.314472 3 6 0 1.330352 1.361005 0.338277 4 6 0 2.415263 0.751091 -0.475548 5 1 0 3.360767 -1.160955 -0.055544 6 1 0 2.350922 -1.151060 -1.545398 7 1 0 3.391179 1.105891 -0.039464 8 1 0 2.377723 1.150279 -1.525362 9 6 0 0.770298 -0.717740 1.405286 10 1 0 0.186641 -1.255716 2.168911 11 6 0 0.784204 0.704400 1.413540 12 1 0 0.207400 1.243213 2.182061 13 1 0 1.202646 2.448925 0.219227 14 1 0 1.152581 -2.456305 0.188517 15 6 0 -0.277592 -0.695880 -1.047928 16 1 0 0.206793 -1.377091 -1.749005 17 6 0 -0.271225 0.687783 -1.056202 18 1 0 0.239791 1.359506 -1.745778 19 6 0 -1.443022 1.143465 -0.260148 20 6 0 -1.459899 -1.127521 -0.249694 21 8 0 -2.134509 0.014336 0.220840 22 8 0 -1.911863 2.228832 0.039296 23 8 0 -1.942654 -2.204660 0.057176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636680 0.8710944 0.6565410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9263204247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522067765591E-01 A.U. after 14 cycles Convg = 0.3377D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086890 0.000860819 -0.000809379 2 6 0.012607821 -0.005522529 0.012311408 3 6 0.010642451 0.004564712 0.010381317 4 6 0.001028458 -0.001442483 -0.000677835 5 1 0.000598648 0.000808006 -0.000218375 6 1 0.000386442 0.001002363 0.000563394 7 1 0.000546936 -0.000517758 -0.000055441 8 1 0.000387848 -0.001084792 0.000340601 9 6 -0.000090126 0.005767363 0.000378945 10 1 0.000758868 0.000333977 -0.000123590 11 6 -0.000372511 -0.005866562 0.000927621 12 1 0.000772435 -0.000340453 -0.000197315 13 1 -0.000763802 0.000672466 0.000423114 14 1 -0.000594996 -0.000433907 0.000539751 15 6 -0.011515893 0.000036047 -0.011647812 16 1 -0.000874358 -0.000352310 -0.002203847 17 6 -0.008986356 0.001119491 -0.009395351 18 1 -0.000907949 0.000417591 -0.002320252 19 6 -0.001361392 0.002456854 0.000990501 20 6 -0.001315527 -0.002535819 0.001095249 21 8 -0.001039122 0.000057245 -0.000307696 22 8 -0.000448627 0.001708412 0.000001118 23 8 -0.000546140 -0.001708733 0.000003874 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607821 RMS 0.004068956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004606486 RMS 0.000903254 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00558 0.00790 0.00877 0.00899 0.00930 Eigenvalues --- 0.01097 0.01243 0.01854 0.02473 0.02503 Eigenvalues --- 0.02571 0.02726 0.02869 0.02920 0.03116 Eigenvalues --- 0.03428 0.03647 0.03761 0.04045 0.04182 Eigenvalues --- 0.04842 0.04931 0.05508 0.06284 0.06575 Eigenvalues --- 0.06982 0.07399 0.07916 0.08354 0.09201 Eigenvalues --- 0.09403 0.09638 0.09933 0.10893 0.11923 Eigenvalues --- 0.13458 0.13605 0.15942 0.19047 0.20756 Eigenvalues --- 0.22893 0.24829 0.24999 0.25006 0.25801 Eigenvalues --- 0.26617 0.26959 0.28517 0.28782 0.30872 Eigenvalues --- 0.30881 0.31201 0.31442 0.32790 0.33575 Eigenvalues --- 0.33579 0.35027 0.36465 0.38853 0.42790 Eigenvalues --- 0.43493 0.95586 0.95588 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.32347 -0.32229 -0.27278 -0.24993 -0.17522 R5 R15 R10 R26 D41 1 -0.16902 -0.14142 -0.13702 -0.12744 0.12726 RFO step: Lambda0=7.661044923D-03 Lambda=-2.35533454D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.01306883 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00031703 RMS(Int)= 0.00031330 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00031330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81240 0.00030 0.00000 0.00594 0.00588 2.81827 R2 2.87887 -0.00095 0.00000 -0.00564 -0.00542 2.87345 R3 2.12862 0.00015 0.00000 0.00009 0.00009 2.12871 R4 2.12403 -0.00051 0.00000 -0.00108 -0.00101 2.12302 R5 5.16417 0.00235 0.00000 -0.05928 -0.05943 5.10475 R6 4.90925 0.00180 0.00000 0.00461 0.00473 4.91398 R7 2.59841 0.00025 0.00000 0.01600 0.01636 2.61477 R8 2.08355 -0.00033 0.00000 0.00110 0.00102 2.08457 R9 4.13293 0.00461 0.00000 -0.10056 -0.10099 4.03195 R10 4.40824 0.00353 0.00000 -0.01630 -0.01640 4.39184 R11 2.81013 0.00049 0.00000 0.00655 0.00645 2.81658 R12 2.59492 0.00046 0.00000 0.01664 0.01717 2.61209 R13 2.08218 0.00004 0.00000 0.00132 0.00107 2.08325 R14 4.20983 0.00385 0.00000 -0.13527 -0.13567 4.07416 R15 4.44492 0.00310 0.00000 -0.03914 -0.03911 4.40581 R16 2.12832 0.00029 0.00000 0.00035 0.00035 2.12868 R17 2.12363 -0.00048 0.00000 -0.00099 -0.00106 2.12257 R18 5.19533 0.00214 0.00000 -0.07426 -0.07439 5.12095 R19 4.89739 0.00173 0.00000 -0.00562 -0.00544 4.89196 R20 5.12800 0.00080 0.00000 -0.00853 -0.00842 5.11959 R21 5.15827 0.00063 0.00000 -0.02149 -0.02126 5.13702 R22 2.08144 -0.00065 0.00000 -0.00247 -0.00247 2.07897 R23 2.68763 -0.00356 0.00000 -0.02900 -0.02863 2.65900 R24 5.04129 0.00367 0.00000 -0.01404 -0.01434 5.02695 R25 2.08183 -0.00070 0.00000 -0.00241 -0.00241 2.07942 R26 5.07553 0.00347 0.00000 -0.02878 -0.02900 5.04653 R27 4.96413 0.00195 0.00000 -0.13874 -0.13849 4.82564 R28 4.88167 0.00247 0.00000 -0.08935 -0.08930 4.79237 R29 2.06161 -0.00021 0.00000 0.00243 0.00288 2.06449 R30 2.61482 0.00349 0.00000 0.02819 0.02775 2.64256 R31 2.81648 0.00280 0.00000 0.00745 0.00749 2.82397 R32 2.05960 -0.00004 0.00000 0.00261 0.00306 2.06266 R33 2.81211 0.00274 0.00000 0.00770 0.00775 2.81986 R34 2.66206 0.00238 0.00000 0.00724 0.00712 2.66918 R35 2.30477 0.00169 0.00000 0.00330 0.00330 2.30807 R36 2.65931 0.00243 0.00000 0.00769 0.00757 2.66688 R37 2.30473 0.00172 0.00000 0.00333 0.00333 2.30806 A1 1.98956 0.00029 0.00000 -0.00782 -0.00800 1.98156 A2 1.86284 -0.00020 0.00000 -0.00672 -0.00656 1.85628 A3 1.91989 0.00050 0.00000 0.00345 0.00356 1.92346 A4 1.90835 -0.00098 0.00000 -0.00748 -0.00861 1.89974 A5 1.92341 -0.00020 0.00000 0.00626 0.00647 1.92988 A6 1.55686 0.00036 0.00000 -0.00148 -0.00148 1.55538 A7 1.82082 0.00034 0.00000 -0.00450 -0.00469 1.81613 A8 1.85392 0.00060 0.00000 0.01329 0.01395 1.86787 A9 2.75493 0.00074 0.00000 -0.01277 -0.01380 2.74113 A10 2.54585 0.00060 0.00000 0.01660 0.01735 2.56320 A11 0.96561 -0.00028 0.00000 0.01406 0.01434 0.97995 A12 2.11697 -0.00044 0.00000 -0.00879 -0.00944 2.10754 A13 2.01492 0.00067 0.00000 -0.00075 -0.00106 2.01387 A14 2.10466 0.00034 0.00000 -0.00377 -0.00381 2.10085 A15 2.12379 -0.00065 0.00000 0.03466 0.03450 2.15829 A16 1.40595 -0.00035 0.00000 -0.00134 -0.00113 1.40482 A17 2.12069 -0.00062 0.00000 -0.00956 -0.01039 2.11029 A18 2.01573 0.00071 0.00000 -0.00009 -0.00046 2.01527 A19 2.10672 0.00036 0.00000 -0.00368 -0.00365 2.10307 A20 2.10492 -0.00038 0.00000 0.04470 0.04455 2.14947 A21 1.42140 -0.00041 0.00000 -0.01165 -0.01141 1.40999 A22 1.98830 0.00029 0.00000 -0.00798 -0.00815 1.98015 A23 1.90612 -0.00099 0.00000 -0.00838 -0.01000 1.89612 A24 1.92519 -0.00019 0.00000 0.00575 0.00597 1.93117 A25 1.53375 0.00052 0.00000 0.00734 0.00729 1.54104 A26 1.79276 0.00052 0.00000 0.00481 0.00455 1.79731 A27 1.86614 -0.00016 0.00000 -0.00541 -0.00522 1.86092 A28 1.91898 0.00045 0.00000 0.00398 0.00407 1.92305 A29 1.85329 0.00062 0.00000 0.01305 0.01419 1.86748 A30 2.78120 0.00056 0.00000 -0.02147 -0.02218 2.75902 A31 2.57401 0.00043 0.00000 0.00920 0.01044 2.58444 A32 0.96513 -0.00032 0.00000 0.01387 0.01416 0.97928 A33 2.11804 -0.00053 0.00000 -0.00710 -0.00660 2.11144 A34 2.06618 0.00090 0.00000 -0.00587 -0.00624 2.05994 A35 2.08237 -0.00024 0.00000 0.01100 0.01083 2.09320 A36 2.01906 -0.00031 0.00000 0.01913 0.01883 2.03789 A37 1.57178 0.00062 0.00000 0.00017 0.00016 1.57194 A38 2.06858 0.00089 0.00000 -0.00627 -0.00653 2.06205 A39 2.11839 -0.00059 0.00000 -0.00676 -0.00624 2.11215 A40 2.08058 -0.00020 0.00000 0.01087 0.01057 2.09115 A41 1.55543 0.00079 0.00000 0.01105 0.01095 1.56638 A42 2.02501 -0.00036 0.00000 0.01473 0.01438 2.03939 A43 0.96075 -0.00063 0.00000 0.00932 0.00925 0.97000 A44 0.85166 -0.00025 0.00000 0.01420 0.01432 0.86598 A45 1.59544 -0.00043 0.00000 -0.00375 -0.00375 1.59169 A46 2.28942 0.00031 0.00000 0.01191 0.01192 2.30133 A47 0.88419 -0.00023 0.00000 0.00898 0.00895 0.89314 A48 1.88467 -0.00068 0.00000 -0.00065 -0.00067 1.88399 A49 1.71872 0.00047 0.00000 0.00345 0.00336 1.72208 A50 1.35587 -0.00076 0.00000 0.01157 0.01139 1.36726 A51 0.97299 0.00002 0.00000 0.01095 0.01086 0.98385 A52 0.85976 0.00017 0.00000 0.02169 0.02194 0.88170 A53 1.73370 -0.00054 0.00000 -0.00019 -0.00009 1.73360 A54 2.52872 0.00023 0.00000 0.00903 0.00881 2.53753 A55 0.84571 -0.00049 0.00000 0.01126 0.01134 0.85706 A56 1.99482 -0.00057 0.00000 0.04169 0.04182 2.03664 A57 1.58268 -0.00068 0.00000 -0.00562 -0.00564 1.57704 A58 1.38647 0.00104 0.00000 0.00340 0.00347 1.38994 A59 1.19851 0.00006 0.00000 0.03110 0.03114 1.22965 A60 2.32097 -0.00092 0.00000 0.00811 0.00823 2.32920 A61 1.55627 0.00022 0.00000 -0.00173 -0.00184 1.55442 A62 2.23765 0.00025 0.00000 -0.01030 -0.01078 2.22687 A63 2.11245 -0.00030 0.00000 -0.00513 -0.00578 2.10667 A64 1.87178 0.00023 0.00000 -0.00097 -0.00097 1.87081 A65 0.87462 -0.00013 0.00000 0.01304 0.01297 0.88760 A66 1.87733 -0.00064 0.00000 0.00140 0.00137 1.87870 A67 1.70996 0.00047 0.00000 0.00310 0.00305 1.71302 A68 0.95410 -0.00056 0.00000 0.01222 0.01217 0.96628 A69 0.84164 -0.00007 0.00000 0.01959 0.01980 0.86144 A70 1.59706 -0.00045 0.00000 -0.00208 -0.00204 1.59502 A71 2.27763 0.00037 0.00000 0.01339 0.01344 2.29108 A72 1.34453 -0.00064 0.00000 0.01643 0.01621 1.36074 A73 0.95865 0.00019 0.00000 0.01746 0.01734 0.97599 A74 1.74662 -0.00060 0.00000 -0.00083 -0.00066 1.74597 A75 0.83904 0.00019 0.00000 0.02321 0.02341 0.86244 A76 2.50517 0.00034 0.00000 0.01248 0.01219 2.51736 A77 0.83513 -0.00030 0.00000 0.01684 0.01696 0.85209 A78 1.57329 -0.00072 0.00000 -0.00560 -0.00548 1.56781 A79 1.97549 -0.00041 0.00000 0.04763 0.04771 2.02320 A80 1.38537 0.00104 0.00000 0.00292 0.00299 1.38836 A81 2.30512 -0.00075 0.00000 0.01506 0.01535 2.32047 A82 1.19279 0.00009 0.00000 0.03326 0.03318 1.22596 A83 1.54758 0.00016 0.00000 -0.00481 -0.00496 1.54262 A84 2.24240 0.00015 0.00000 -0.01161 -0.01226 2.23015 A85 1.87484 0.00023 0.00000 -0.00107 -0.00108 1.87376 A86 2.11641 -0.00027 0.00000 -0.00417 -0.00499 2.11142 A87 1.90047 -0.00100 0.00000 -0.00370 -0.00364 1.89683 A88 2.35540 -0.00002 0.00000 0.00051 0.00048 2.35588 A89 2.02726 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2.77318 0.00041 0.00000 -0.04996 -0.04984 2.72334 D143 1.82970 0.00034 0.00000 0.00215 0.00204 1.83174 D144 2.33544 0.00025 0.00000 0.01195 0.01199 2.34743 D145 2.72288 0.00006 0.00000 0.01557 0.01545 2.73833 D146 1.38150 0.00082 0.00000 -0.00014 -0.00006 1.38144 D147 1.82833 0.00002 0.00000 -0.00117 -0.00129 1.82703 D148 -2.80156 -0.00034 0.00000 0.05406 0.05387 -2.74769 D149 0.00436 -0.00003 0.00000 -0.00147 -0.00151 0.00285 D150 1.86966 0.00017 0.00000 0.00761 0.00758 1.87724 D151 -1.28080 0.00008 0.00000 0.00220 0.00219 -1.27861 D152 1.94127 -0.00010 0.00000 0.00723 0.00713 1.94840 D153 -1.20919 -0.00019 0.00000 0.00182 0.00174 -1.20746 D154 2.38700 -0.00003 0.00000 0.02211 0.02222 2.40922 D155 -0.76346 -0.00012 0.00000 0.01670 0.01683 -0.74663 D156 1.51369 -0.00006 0.00000 0.00215 0.00210 1.51579 D157 -1.63677 -0.00015 0.00000 -0.00326 -0.00329 -1.64006 D158 2.34760 -0.00046 0.00000 0.01465 0.01468 2.36228 D159 -0.80287 -0.00055 0.00000 0.00924 0.00929 -0.79357 D160 -2.81295 -0.00014 0.00000 0.05256 0.05253 -2.76042 D161 0.31978 -0.00023 0.00000 0.04715 0.04714 0.36691 D162 -0.01188 0.00038 0.00000 0.00685 0.00681 -0.00507 D163 3.12085 0.00030 0.00000 0.00144 0.00142 3.12227 D164 -1.93811 0.00011 0.00000 -0.00676 -0.00662 -1.94473 D165 1.21478 0.00019 0.00000 -0.00242 -0.00224 1.21255 D166 -1.87537 -0.00014 0.00000 -0.00831 -0.00834 -1.88372 D167 1.27752 -0.00005 0.00000 -0.00397 -0.00396 1.27356 D168 -2.38912 0.00002 0.00000 -0.02365 -0.02398 -2.41311 D169 0.76377 0.00010 0.00000 -0.01931 -0.01960 0.74417 D170 -1.51007 0.00015 0.00000 0.00049 0.00043 -1.50965 D171 1.64282 0.00023 0.00000 0.00483 0.00481 1.64762 D172 -2.33500 0.00035 0.00000 -0.01835 -0.01850 -2.35350 D173 0.81789 0.00043 0.00000 -0.01401 -0.01412 0.80377 D174 0.00450 -0.00033 0.00000 -0.00433 -0.00423 0.00026 D175 -3.12580 -0.00025 0.00000 0.00002 0.00015 -3.12565 D176 2.83965 0.00004 0.00000 -0.05681 -0.05684 2.78281 D177 -0.29064 0.00012 0.00000 -0.05247 -0.05246 -0.34310 D178 -0.01188 0.00056 0.00000 0.00849 0.00843 -0.00346 D179 3.12080 0.00049 0.00000 0.00506 0.00496 3.12576 D180 0.01456 -0.00057 0.00000 -0.00939 -0.00935 0.00521 D181 -3.12001 -0.00050 0.00000 -0.00510 -0.00508 -3.12509 Item Value Threshold Converged? Maximum Force 0.004606 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.081617 0.001800 NO RMS Displacement 0.013141 0.001200 NO Predicted change in Energy= 2.969648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388034 -0.779872 -0.515254 2 6 0 1.276790 -1.365403 0.288774 3 6 0 1.311319 1.343654 0.302695 4 6 0 2.408185 0.740533 -0.506401 5 1 0 3.344857 -1.159160 -0.057484 6 1 0 2.351046 -1.168090 -1.568852 7 1 0 3.376143 1.085080 -0.044631 8 1 0 2.382852 1.143085 -1.554696 9 6 0 0.795300 -0.713615 1.410338 10 1 0 0.240262 -1.259358 2.187779 11 6 0 0.808697 0.693400 1.414080 12 1 0 0.259806 1.243679 2.193025 13 1 0 1.176000 2.431035 0.181890 14 1 0 1.126525 -2.451462 0.167372 15 6 0 -0.262506 -0.700094 -1.030408 16 1 0 0.185715 -1.375063 -1.763233 17 6 0 -0.248677 0.698201 -1.038176 18 1 0 0.230986 1.358135 -1.763301 19 6 0 -1.420219 1.159471 -0.237302 20 6 0 -1.447902 -1.125570 -0.226056 21 8 0 -2.117447 0.026790 0.238064 22 8 0 -1.884886 2.247869 0.064755 23 8 0 -1.937026 -2.200752 0.084568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491366 0.000000 3 C 2.517483 2.709313 0.000000 4 C 1.520564 2.519390 1.490472 0.000000 5 H 1.126464 2.106972 3.244854 2.165112 0.000000 6 H 1.123454 2.154932 3.300390 2.185156 1.808860 7 H 2.162381 3.243965 2.109737 1.126448 2.244494 8 H 2.185916 3.303674 2.153674 1.123215 2.909884 9 C 2.499820 1.383679 2.392803 2.896521 2.975442 10 H 3.485573 2.166069 3.387680 3.994754 3.832721 11 C 2.896061 2.392509 1.382257 2.499766 3.468369 12 H 3.994858 3.386405 2.165415 3.486486 4.511758 13 H 3.502137 3.799280 1.102408 2.202231 4.201278 14 H 2.202634 1.103105 3.802021 3.505061 2.577130 15 C 2.701316 2.133614 2.903618 3.079380 3.764358 16 H 2.600368 2.324064 3.595339 3.315833 3.596717 17 C 3.067637 2.888998 2.155953 2.709888 4.162335 18 H 3.283527 3.566844 2.331453 2.588711 4.352330 19 C 4.282652 3.731703 2.790488 3.860648 5.302295 20 C 3.862324 2.783256 3.740313 4.293057 4.795840 21 O 4.638702 3.669008 3.673520 4.641660 5.597374 22 O 5.268917 4.806467 3.330158 4.585711 6.242836 23 O 4.591823 3.326879 4.812706 5.280271 5.385479 6 7 8 9 10 6 H 0.000000 7 H 2.907034 0.000000 8 H 2.311437 1.808393 0.000000 9 C 3.391529 3.465976 3.841755 0.000000 10 H 4.309990 4.507082 4.936450 1.100143 0.000000 11 C 3.839514 2.978763 3.390252 1.407084 2.176004 12 H 4.933724 3.839767 4.308463 2.174937 2.503119 13 H 4.171274 2.589119 2.476093 3.397476 4.303277 14 H 2.482130 4.196767 4.179071 2.162125 2.507711 15 C 2.709168 4.171135 3.266512 2.660146 3.304887 16 H 2.183868 4.380037 3.348427 3.298585 3.953082 17 C 3.243951 3.778376 2.718393 3.013027 3.804981 18 H 3.303676 3.594495 2.172622 3.831786 4.739450 19 C 4.627419 4.800807 4.024816 3.336419 3.806435 20 C 4.029505 5.309547 4.646154 2.807035 2.948626 21 O 4.965895 5.601734 4.971196 3.225914 3.318789 22 O 5.681599 5.389107 4.696462 4.214781 4.617806 23 O 4.710387 6.248451 5.703488 3.381545 3.170221 11 12 13 14 15 11 C 0.000000 12 H 1.100383 0.000000 13 H 2.161615 2.508763 0.000000 14 H 3.397860 4.302155 4.882769 0.000000 15 C 3.010785 3.800208 3.652798 2.536015 0.000000 16 H 3.842131 4.745027 4.387545 2.402290 1.092483 17 C 2.670510 3.316137 2.553621 3.642102 1.398385 18 H 3.297177 3.958087 2.414112 4.363773 2.239860 19 C 2.812891 2.955684 2.921122 4.437173 2.329657 20 C 3.330306 3.792302 4.438549 2.922405 1.494381 21 O 3.223307 3.309687 4.078032 4.082902 2.361819 22 O 3.390051 3.183966 3.068598 5.582369 3.538642 23 O 4.205082 4.597365 5.581564 3.074908 2.509814 16 17 18 19 20 16 H 0.000000 17 C 2.238934 0.000000 18 H 2.733572 1.091511 0.000000 19 C 3.366208 1.492207 2.257127 0.000000 20 C 2.256959 2.328909 3.369062 2.285236 0.000000 21 O 3.357818 2.360484 3.360518 1.412468 1.411252 22 O 4.555718 2.509006 2.934337 1.221378 3.414032 23 O 2.932945 3.537656 4.558572 3.414936 1.221371 21 22 23 21 O 0.000000 22 O 2.239936 0.000000 23 O 2.240102 4.448971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392522 -0.761097 -0.486667 2 6 0 1.274910 -1.357544 0.300332 3 6 0 1.287603 1.351657 0.321506 4 6 0 2.400403 0.759392 -0.473732 5 1 0 3.345882 -1.133958 -0.016557 6 1 0 2.373300 -1.146844 -1.541645 7 1 0 3.359059 1.110418 0.002341 8 1 0 2.386444 1.164465 -1.521269 9 6 0 0.772670 -0.712535 1.416704 10 1 0 0.211245 -1.264703 2.184968 11 6 0 0.774775 0.694527 1.424150 12 1 0 0.210721 1.238388 2.196744 13 1 0 1.145296 2.438239 0.201546 14 1 0 1.135029 -2.444442 0.174134 15 6 0 -0.251146 -0.701054 -1.038504 16 1 0 0.212606 -1.370521 -1.766698 17 6 0 -0.248379 0.697323 -1.042583 18 1 0 0.236041 1.362941 -1.759302 19 6 0 -1.434599 1.147169 -0.256961 20 6 0 -1.444183 -1.138040 -0.251815 21 8 0 -2.129304 0.007743 0.205809 22 8 0 -1.912103 2.231046 0.041311 23 8 0 -1.928978 -2.217886 0.049274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619497 0.8799472 0.6610625 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5327361746 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498520992275E-01 A.U. after 14 cycles Convg = 0.8200D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239276 -0.001393828 0.001930943 2 6 0.006926470 -0.005792021 -0.000550772 3 6 0.006338136 0.005502528 -0.001296890 4 6 0.001518244 0.000635901 0.002186483 5 1 0.001059183 -0.000110850 -0.001522811 6 1 0.000544394 0.000891410 0.001061144 7 1 0.000858769 0.000527428 -0.001331597 8 1 0.000579899 -0.000937048 0.000869813 9 6 -0.001919991 0.007411641 0.004423192 10 1 0.000796358 -0.000259330 0.000985171 11 6 -0.002002898 -0.007469448 0.005151486 12 1 0.000893858 0.000292394 0.000912895 13 1 -0.000216013 0.000824232 0.001128088 14 1 -0.000226269 -0.000500416 0.001073359 15 6 -0.006577458 -0.004478892 -0.001595180 16 1 -0.002663553 0.000846250 -0.003286064 17 6 -0.005031402 0.004728005 -0.000495408 18 1 -0.002896563 -0.000638237 -0.003678669 19 6 -0.001927588 -0.002573420 -0.001929209 20 6 -0.001507549 0.002394276 -0.001986461 21 8 0.001835645 0.000059204 -0.000966959 22 8 0.001181068 -0.002808324 -0.000522565 23 8 0.001197982 0.002848547 -0.000559989 ------------------------------------------------------------------- Cartesian Forces: Max 0.007469448 RMS 0.002835877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004494435 RMS 0.000785712 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01601 0.00858 0.00899 0.00929 0.01070 Eigenvalues --- 0.01151 0.01258 0.01832 0.02407 0.02448 Eigenvalues --- 0.02637 0.02736 0.02844 0.02943 0.03127 Eigenvalues --- 0.03426 0.03678 0.03805 0.04056 0.04211 Eigenvalues --- 0.04846 0.04995 0.05553 0.06303 0.06539 Eigenvalues --- 0.06855 0.07353 0.07829 0.08199 0.08913 Eigenvalues --- 0.09187 0.09403 0.09758 0.10479 0.11647 Eigenvalues --- 0.13487 0.13689 0.15860 0.18665 0.20579 Eigenvalues --- 0.22735 0.24754 0.24997 0.25005 0.25595 Eigenvalues --- 0.26434 0.26826 0.28184 0.28392 0.30872 Eigenvalues --- 0.30881 0.31216 0.31422 0.32785 0.33575 Eigenvalues --- 0.33579 0.34659 0.36381 0.38542 0.42814 Eigenvalues --- 0.43467 0.95549 0.95587 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.31723 -0.31385 -0.25412 -0.23957 -0.15358 R5 D41 D1 D53 D47 1 -0.14875 0.13666 -0.13086 -0.13045 0.12421 RFO step: Lambda0=4.034691769D-04 Lambda=-1.41215600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927809 RMS(Int)= 0.00013706 Iteration 2 RMS(Cart)= 0.00009142 RMS(Int)= 0.00008013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81827 -0.00004 0.00000 0.00428 0.00429 2.82257 R2 2.87345 0.00195 0.00000 0.00870 0.00874 2.88219 R3 2.12871 0.00032 0.00000 0.00145 0.00145 2.13016 R4 2.12302 -0.00099 0.00000 -0.00318 -0.00315 2.11987 R5 5.10475 0.00152 0.00000 0.00994 0.00989 5.11464 R6 4.91398 0.00135 0.00000 0.04727 0.04738 4.96137 R7 2.61477 0.00432 0.00000 0.01937 0.01943 2.63420 R8 2.08457 -0.00036 0.00000 0.00166 0.00172 2.08629 R9 4.03195 0.00211 0.00000 -0.01080 -0.01093 4.02101 R10 4.39184 0.00149 0.00000 0.03157 0.03152 4.42336 R11 2.81658 0.00004 0.00000 0.00451 0.00456 2.82114 R12 2.61209 0.00449 0.00000 0.02002 0.02014 2.63223 R13 2.08325 -0.00012 0.00000 0.00230 0.00238 2.08563 R14 4.07416 0.00190 0.00000 -0.02921 -0.02939 4.04477 R15 4.40581 0.00143 0.00000 0.02230 0.02225 4.42805 R16 2.12868 0.00035 0.00000 0.00142 0.00142 2.13010 R17 2.12257 -0.00092 0.00000 -0.00267 -0.00264 2.11993 R18 5.12095 0.00144 0.00000 0.00250 0.00243 5.12337 R19 4.89196 0.00138 0.00000 0.04556 0.04570 4.93766 R20 5.11959 0.00083 0.00000 0.02102 0.02097 5.14056 R21 5.13702 0.00079 0.00000 0.01630 0.01627 5.15329 R22 2.07897 0.00042 0.00000 0.00145 0.00145 2.08042 R23 2.65900 -0.00317 0.00000 -0.01447 -0.01433 2.64467 R24 5.02695 0.00342 0.00000 0.03482 0.03492 5.06187 R25 2.07942 0.00035 0.00000 0.00130 0.00130 2.08072 R26 5.04653 0.00345 0.00000 0.02890 0.02902 5.07555 R27 4.82564 0.00157 0.00000 -0.03319 -0.03330 4.79234 R28 4.79237 0.00158 0.00000 -0.01171 -0.01183 4.78055 R29 2.06449 0.00008 0.00000 0.00080 0.00088 2.06538 R30 2.64256 0.00145 0.00000 0.01036 0.01024 2.65281 R31 2.82397 -0.00294 0.00000 -0.01093 -0.01092 2.81305 R32 2.06266 0.00025 0.00000 0.00157 0.00170 2.06435 R33 2.81986 -0.00279 0.00000 -0.00974 -0.00972 2.81014 R34 2.66918 -0.00238 0.00000 -0.00922 -0.00927 2.65991 R35 2.30807 -0.00308 0.00000 -0.00406 -0.00406 2.30401 R36 2.66688 -0.00225 0.00000 -0.00856 -0.00861 2.65827 R37 2.30806 -0.00313 0.00000 -0.00412 -0.00412 2.30393 A1 1.98156 0.00030 0.00000 -0.00321 -0.00329 1.97827 A2 1.85628 0.00027 0.00000 0.00422 0.00427 1.86055 A3 1.92346 -0.00005 0.00000 0.00088 0.00089 1.92435 A4 1.89974 -0.00045 0.00000 -0.00572 -0.00574 1.89401 A5 1.92988 -0.00021 0.00000 -0.00061 -0.00056 1.92933 A6 1.55538 -0.00007 0.00000 -0.00188 -0.00189 1.55349 A7 1.81613 -0.00016 0.00000 -0.00679 -0.00681 1.80932 A8 1.86787 0.00014 0.00000 0.00501 0.00496 1.87283 A9 2.74113 0.00064 0.00000 0.00089 0.00077 2.74189 A10 2.56320 0.00056 0.00000 0.01316 0.01319 2.57639 A11 0.97995 -0.00005 0.00000 0.00565 0.00573 0.98569 A12 2.10754 -0.00067 0.00000 -0.00991 -0.01008 2.09746 A13 2.01387 0.00109 0.00000 0.00550 0.00539 2.01926 A14 2.10085 -0.00018 0.00000 -0.00363 -0.00361 2.09724 A15 2.15829 -0.00060 0.00000 0.01318 0.01316 2.17145 A16 1.40482 0.00037 0.00000 0.00272 0.00273 1.40755 A17 2.11029 -0.00076 0.00000 -0.01110 -0.01134 2.09895 A18 2.01527 0.00115 0.00000 0.00547 0.00530 2.02056 A19 2.10307 -0.00020 0.00000 -0.00381 -0.00380 2.09927 A20 2.14947 -0.00049 0.00000 0.01927 0.01923 2.16871 A21 1.40999 0.00037 0.00000 -0.00080 -0.00076 1.40923 A22 1.98015 0.00034 0.00000 -0.00272 -0.00282 1.97733 A23 1.89612 -0.00034 0.00000 -0.00487 -0.00499 1.89112 A24 1.93117 -0.00025 0.00000 -0.00132 -0.00126 1.92991 A25 1.54104 -0.00002 0.00000 0.00225 0.00223 1.54327 A26 1.79731 -0.00009 0.00000 -0.00278 -0.00285 1.79446 A27 1.86092 0.00015 0.00000 0.00296 0.00303 1.86395 A28 1.92305 -0.00006 0.00000 0.00100 0.00101 1.92407 A29 1.86748 0.00017 0.00000 0.00553 0.00558 1.87306 A30 2.75902 0.00045 0.00000 -0.00533 -0.00539 2.75363 A31 2.58444 0.00039 0.00000 0.00874 0.00890 2.59334 A32 0.97928 -0.00008 0.00000 0.00605 0.00616 0.98545 A33 2.11144 -0.00010 0.00000 -0.00439 -0.00416 2.10728 A34 2.05994 0.00062 0.00000 -0.00105 -0.00117 2.05878 A35 2.09320 -0.00045 0.00000 0.00642 0.00629 2.09949 A36 2.03789 0.00024 0.00000 0.01619 0.01610 2.05399 A37 1.57194 0.00048 0.00000 0.00055 0.00053 1.57247 A38 2.06205 0.00052 0.00000 -0.00206 -0.00220 2.05984 A39 2.11215 -0.00012 0.00000 -0.00466 -0.00435 2.10780 A40 2.09115 -0.00036 0.00000 0.00723 0.00706 2.09821 A41 1.56638 0.00044 0.00000 0.00439 0.00433 1.57071 A42 2.03939 0.00026 0.00000 0.01446 0.01434 2.05373 A43 0.97000 0.00011 0.00000 -0.00300 -0.00306 0.96694 A44 0.86598 -0.00005 0.00000 0.00258 0.00257 0.86855 A45 1.59169 0.00004 0.00000 -0.00077 -0.00076 1.59092 A46 2.30133 0.00068 0.00000 0.00827 0.00825 2.30958 A47 0.89314 -0.00046 0.00000 -0.00219 -0.00219 0.89095 A48 1.88399 0.00009 0.00000 -0.00092 -0.00095 1.88305 A49 1.72208 0.00092 0.00000 0.00909 0.00907 1.73115 A50 1.36726 -0.00008 0.00000 -0.00444 -0.00451 1.36275 A51 0.98385 0.00000 0.00000 0.00195 0.00192 0.98578 A52 0.88170 0.00026 0.00000 0.01817 0.01831 0.90000 A53 1.73360 -0.00013 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0.00000 0.04271 0.04275 0.40967 D162 -0.00507 -0.00004 0.00000 -0.00295 -0.00294 -0.00801 D163 3.12227 0.00002 0.00000 0.01075 0.01077 3.13303 D164 -1.94473 -0.00026 0.00000 0.00208 0.00215 -1.94258 D165 1.21255 -0.00032 0.00000 -0.01292 -0.01285 1.19970 D166 -1.88372 0.00024 0.00000 0.00346 0.00348 -1.88023 D167 1.27356 0.00018 0.00000 -0.01154 -0.01151 1.26205 D168 -2.41311 0.00037 0.00000 0.00026 0.00021 -2.41290 D169 0.74417 0.00031 0.00000 -0.01474 -0.01479 0.72938 D170 -1.50965 0.00026 0.00000 0.00303 0.00300 -1.50665 D171 1.64762 0.00020 0.00000 -0.01197 -0.01200 1.63563 D172 -2.35350 0.00000 0.00000 -0.00061 -0.00059 -2.35410 D173 0.80377 -0.00006 0.00000 -0.01561 -0.01559 0.78818 D174 0.00026 0.00009 0.00000 0.00511 0.00511 0.00537 D175 -3.12565 0.00003 0.00000 -0.00989 -0.00988 -3.13553 D176 2.78281 -0.00066 0.00000 -0.03269 -0.03275 2.75006 D177 -0.34310 -0.00072 0.00000 -0.04769 -0.04775 -0.39085 D178 -0.00346 -0.00012 0.00000 -0.00694 -0.00693 -0.01039 D179 3.12576 -0.00007 0.00000 0.00490 0.00491 3.13067 D180 0.00521 0.00010 0.00000 0.00616 0.00615 0.01136 D181 -3.12509 0.00005 0.00000 -0.00469 -0.00471 -3.12980 Item Value Threshold Converged? Maximum Force 0.004494 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.063946 0.001800 NO RMS Displacement 0.009301 0.001200 NO Predicted change in Energy=-5.219993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391050 -0.782923 -0.513646 2 6 0 1.270905 -1.366050 0.283969 3 6 0 1.299908 1.341206 0.294489 4 6 0 2.409218 0.742131 -0.505036 5 1 0 3.346982 -1.155004 -0.046310 6 1 0 2.361262 -1.170294 -1.566009 7 1 0 3.373376 1.082928 -0.030869 8 1 0 2.392577 1.142538 -1.552832 9 6 0 0.807386 -0.711178 1.423888 10 1 0 0.274101 -1.263865 2.212652 11 6 0 0.818840 0.688273 1.426948 12 1 0 0.290358 1.245061 2.216283 13 1 0 1.156582 2.429139 0.176395 14 1 0 1.114300 -2.452528 0.166112 15 6 0 -0.264352 -0.701531 -1.030967 16 1 0 0.167529 -1.369640 -1.780400 17 6 0 -0.248843 0.702172 -1.037545 18 1 0 0.213287 1.355098 -1.781508 19 6 0 -1.424803 1.156050 -0.248576 20 6 0 -1.453278 -1.118830 -0.238341 21 8 0 -2.122484 0.028734 0.224325 22 8 0 -1.887785 2.241429 0.058207 23 8 0 -1.942259 -2.190422 0.076319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493637 0.000000 3 C 2.521032 2.707432 0.000000 4 C 1.525187 2.522442 1.492883 0.000000 5 H 1.127233 2.112752 3.246186 2.165399 0.000000 6 H 1.121789 2.156297 3.300842 2.187541 1.811453 7 H 2.163201 3.242992 2.114671 1.127198 2.238141 8 H 2.187992 3.305299 2.155456 1.121820 2.908470 9 C 2.503433 1.393959 2.393825 2.898054 2.967829 10 H 3.485037 2.173448 3.393822 3.996070 3.815411 11 C 2.898650 2.393952 1.392915 2.502952 3.458275 12 H 3.997267 3.393113 2.172953 3.485410 4.496954 13 H 3.509617 3.798434 1.103669 2.208945 4.206368 14 H 2.209013 1.104015 3.800441 3.511851 2.591054 15 C 2.706548 2.127829 2.894223 3.083625 3.770534 16 H 2.625442 2.340742 3.596684 3.333362 3.627955 17 C 3.073925 2.886794 2.140400 2.711172 4.166726 18 H 3.304732 3.576227 2.343225 2.612896 4.373965 19 C 4.288427 3.729803 2.784466 3.864818 5.305828 20 C 3.868783 2.784798 3.730378 4.295717 4.804236 21 O 4.644930 3.669341 3.666098 4.645129 5.602636 22 O 5.270877 4.800229 3.320786 4.585780 6.240951 23 O 4.594200 3.323722 4.799130 5.279507 5.391029 6 7 8 9 10 6 H 0.000000 7 H 2.908271 0.000000 8 H 2.313082 1.811599 0.000000 9 C 3.400706 3.452453 3.848370 0.000000 10 H 4.317786 4.488466 4.945462 1.100912 0.000000 11 C 3.845924 2.967598 3.400308 1.399501 2.173687 12 H 4.942501 3.818504 4.316951 2.173035 2.508982 13 H 4.176499 2.601810 2.484603 3.397023 4.308526 14 H 2.489835 4.200199 4.184885 2.169907 2.511410 15 C 2.720268 4.173435 3.276005 2.678625 3.335749 16 H 2.213180 4.399250 3.363579 3.333235 3.995875 17 C 3.255465 3.778735 2.727003 3.028503 3.834391 18 H 3.322324 3.622841 2.201541 3.859664 4.776608 19 C 4.634845 4.803672 4.034063 3.356537 3.847064 20 C 4.039315 5.309178 4.651051 2.835452 3.002039 21 O 4.974629 5.601867 4.978416 3.251239 3.371628 22 O 5.686152 5.387938 4.703670 4.224561 4.647846 23 O 4.717858 6.243579 5.705573 3.400684 3.214759 11 12 13 14 15 11 C 0.000000 12 H 1.101070 0.000000 13 H 2.169923 2.512673 0.000000 14 H 3.397298 4.307465 4.881861 0.000000 15 C 3.024270 3.826430 3.643881 2.529757 0.000000 16 H 3.866044 4.777576 4.386113 2.420317 1.092950 17 C 2.685864 3.342584 2.535997 3.641302 1.403805 18 H 3.332498 4.000048 2.424201 4.370705 2.240798 19 C 2.839036 3.004202 2.909450 4.431799 2.325810 20 C 3.346838 3.827980 4.423964 2.921436 1.488603 21 O 3.245409 3.356956 4.064051 4.078826 2.358326 22 O 3.407574 3.224027 3.052437 5.572916 3.533108 23 O 4.211265 4.622399 5.563557 3.069090 2.501649 16 17 18 19 20 16 H 0.000000 17 C 2.240001 0.000000 18 H 2.725122 1.092409 0.000000 19 C 3.355759 1.487064 2.252297 0.000000 20 C 2.251193 2.324960 3.358441 2.275081 0.000000 21 O 3.349408 2.357194 3.352377 1.407563 1.406698 22 O 4.543634 2.501223 2.929955 1.219228 3.401187 23 O 2.927848 3.532060 4.546274 3.401792 1.219189 21 22 23 21 O 0.000000 22 O 2.231299 0.000000 23 O 2.231377 4.432223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395454 -0.758625 -0.497453 2 6 0 1.275155 -1.355772 0.289503 3 6 0 1.276175 1.351592 0.308648 4 6 0 2.397837 0.766501 -0.483969 5 1 0 3.351474 -1.122344 -0.023758 6 1 0 2.377915 -1.142931 -1.551213 7 1 0 3.354683 1.115680 -0.001168 8 1 0 2.385291 1.170047 -1.530617 9 6 0 0.795986 -0.709330 1.427761 10 1 0 0.262253 -1.269978 2.210583 11 6 0 0.792993 0.690147 1.435252 12 1 0 0.252626 1.238959 2.222123 13 1 0 1.122576 2.438364 0.192803 14 1 0 1.130685 -2.443422 0.167047 15 6 0 -0.256506 -0.702890 -1.035418 16 1 0 0.188102 -1.364135 -1.783494 17 6 0 -0.255412 0.700913 -1.037519 18 1 0 0.205786 1.360919 -1.775790 19 6 0 -1.442139 1.140164 -0.256433 20 6 0 -1.447250 -1.134909 -0.253478 21 8 0 -2.131854 0.004236 0.207460 22 8 0 -1.918674 2.219744 0.050059 23 8 0 -1.927615 -2.212468 0.053995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633104 0.8762313 0.6611793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3536206482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506497440278E-01 A.U. after 14 cycles Convg = 0.3508D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032293 0.000985241 0.003958755 2 6 0.001885615 -0.001328007 -0.002278070 3 6 0.001575875 0.001496606 -0.002728307 4 6 0.000215240 -0.001585974 0.003930443 5 1 0.000233186 -0.000358086 -0.001891988 6 1 0.000425628 0.000557336 0.000549263 7 1 0.000107390 0.000722679 -0.001774540 8 1 0.000505187 -0.000614073 0.000540421 9 6 -0.000934434 0.004752247 0.000852864 10 1 0.001130811 0.000003550 0.000375791 11 6 -0.000982338 -0.004839917 0.001406077 12 1 0.001246619 0.000011216 0.000368493 13 1 0.000231939 -0.000323372 0.001290699 14 1 0.000121918 0.000520359 0.001124208 15 6 0.001917360 -0.007443263 0.000107246 16 1 -0.002314483 0.001020873 -0.002966918 17 6 0.003128650 0.007365473 0.000794047 18 1 -0.002713632 -0.000917829 -0.003302295 19 6 -0.000756463 -0.000345117 -0.001215482 20 6 -0.000407477 0.000148477 -0.001261331 21 8 -0.001867128 0.000132823 0.000887912 22 8 -0.001277862 0.003561292 0.000584390 23 8 -0.001439307 -0.003522533 0.000648323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007443263 RMS 0.002151495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004397543 RMS 0.000647198 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01998 0.00870 0.00905 0.00930 0.01104 Eigenvalues --- 0.01198 0.01280 0.01812 0.01925 0.02415 Eigenvalues --- 0.02570 0.02736 0.02823 0.02945 0.03112 Eigenvalues --- 0.03141 0.03704 0.03820 0.04078 0.04235 Eigenvalues --- 0.04835 0.05035 0.05384 0.06312 0.06532 Eigenvalues --- 0.06747 0.07315 0.07788 0.08119 0.08757 Eigenvalues --- 0.09144 0.09254 0.09739 0.10380 0.11511 Eigenvalues --- 0.13462 0.13771 0.15743 0.18574 0.20611 Eigenvalues --- 0.22715 0.24752 0.25000 0.25017 0.25592 Eigenvalues --- 0.26410 0.26813 0.28058 0.28235 0.30874 Eigenvalues --- 0.30883 0.31209 0.31483 0.32819 0.33575 Eigenvalues --- 0.33581 0.34530 0.36450 0.38186 0.42805 Eigenvalues --- 0.43553 0.95560 0.95587 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 D148 1 -0.29491 -0.28715 -0.23492 -0.21679 0.14000 D41 D53 D142 D177 D1 1 0.13992 -0.13891 -0.13518 -0.13391 -0.13363 RFO step: Lambda0=2.504077721D-04 Lambda=-9.95081714D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980088 RMS(Int)= 0.00007014 Iteration 2 RMS(Cart)= 0.00005123 RMS(Int)= 0.00004012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 -0.00103 0.00000 -0.00487 -0.00503 2.81754 R2 2.88219 -0.00018 0.00000 -0.00245 -0.00247 2.87971 R3 2.13016 -0.00047 0.00000 -0.00131 -0.00131 2.12885 R4 2.11987 -0.00025 0.00000 0.00002 -0.00007 2.11981 R5 5.11464 0.00028 0.00000 0.05537 0.05541 5.17004 R6 4.96137 0.00113 0.00000 0.04889 0.04888 5.01025 R7 2.63420 0.00132 0.00000 -0.00748 -0.00756 2.62664 R8 2.08629 -0.00026 0.00000 -0.00139 -0.00152 2.08477 R9 4.02101 0.00008 0.00000 0.07870 0.07870 4.09971 R10 4.42336 0.00075 0.00000 0.06260 0.06265 4.48601 R11 2.82114 -0.00095 0.00000 -0.00456 -0.00470 2.81644 R12 2.63223 0.00150 0.00000 -0.00674 -0.00684 2.62539 R13 2.08563 -0.00021 0.00000 -0.00154 -0.00163 2.08401 R14 4.04477 0.00005 0.00000 0.05465 0.05465 4.09942 R15 4.42805 0.00073 0.00000 0.05055 0.05057 4.47862 R16 2.13010 -0.00044 0.00000 -0.00172 -0.00172 2.12837 R17 2.11993 -0.00028 0.00000 -0.00014 -0.00021 2.11972 R18 5.12337 0.00025 0.00000 0.04829 0.04831 5.17169 R19 4.93766 0.00119 0.00000 0.04940 0.04942 4.98707 R20 5.14056 0.00012 0.00000 0.03422 0.03430 5.17486 R21 5.15329 0.00013 0.00000 0.03210 0.03217 5.18546 R22 2.08042 -0.00028 0.00000 -0.00126 -0.00126 2.07917 R23 2.64467 -0.00257 0.00000 0.00136 0.00135 2.64602 R24 5.06187 0.00092 0.00000 0.04758 0.04759 5.10946 R25 2.08072 -0.00033 0.00000 -0.00107 -0.00107 2.07965 R26 5.07555 0.00100 0.00000 0.04024 0.04024 5.11579 R27 4.79234 -0.00005 0.00000 0.04145 0.04150 4.83384 R28 4.78055 -0.00020 0.00000 0.06046 0.06057 4.84112 R29 2.06538 0.00003 0.00000 0.00029 0.00025 2.06562 R30 2.65281 0.00440 0.00000 0.00208 0.00211 2.65492 R31 2.81305 0.00224 0.00000 0.00970 0.00969 2.82275 R32 2.06435 0.00007 0.00000 0.00082 0.00080 2.06516 R33 2.81014 0.00233 0.00000 0.01086 0.01086 2.82101 R34 2.65991 0.00292 0.00000 0.00829 0.00830 2.66821 R35 2.30401 0.00380 0.00000 0.00447 0.00447 2.30848 R36 2.65827 0.00307 0.00000 0.00889 0.00889 2.66717 R37 2.30393 0.00384 0.00000 0.00457 0.00457 2.30850 A1 1.97827 0.00036 0.00000 0.00325 0.00324 1.98152 A2 1.86055 0.00025 0.00000 0.00139 0.00143 1.86198 A3 1.92435 -0.00003 0.00000 0.00223 0.00222 1.92657 A4 1.89401 -0.00054 0.00000 -0.00333 -0.00345 1.89055 A5 1.92933 -0.00007 0.00000 -0.00362 -0.00362 1.92571 A6 1.55349 0.00046 0.00000 -0.00123 -0.00123 1.55226 A7 1.80932 0.00030 0.00000 -0.00399 -0.00398 1.80533 A8 1.87283 0.00002 0.00000 0.00000 0.00008 1.87292 A9 2.74189 0.00017 0.00000 0.01144 0.01143 2.75333 A10 2.57639 0.00021 0.00000 0.00627 0.00631 2.58270 A11 0.98569 -0.00002 0.00000 -0.00349 -0.00351 0.98218 A12 2.09746 -0.00083 0.00000 -0.00006 -0.00013 2.09733 A13 2.01926 0.00077 0.00000 0.00692 0.00692 2.02617 A14 2.09724 -0.00006 0.00000 -0.00040 -0.00049 2.09675 A15 2.17145 -0.00001 0.00000 -0.01456 -0.01449 2.15696 A16 1.40755 0.00027 0.00000 0.00167 0.00164 1.40919 A17 2.09895 -0.00091 0.00000 -0.00217 -0.00220 2.09675 A18 2.02056 0.00084 0.00000 0.00482 0.00485 2.02542 A19 2.09927 -0.00007 0.00000 -0.00156 -0.00158 2.09769 A20 2.16871 0.00000 0.00000 -0.00671 -0.00668 2.16203 A21 1.40923 0.00034 0.00000 0.00217 0.00215 1.41138 A22 1.97733 0.00039 0.00000 0.00270 0.00271 1.98003 A23 1.89112 -0.00044 0.00000 -0.00361 -0.00366 1.88747 A24 1.92991 -0.00008 0.00000 -0.00315 -0.00315 1.92676 A25 1.54327 0.00044 0.00000 0.00256 0.00257 1.54583 A26 1.79446 0.00031 0.00000 -0.00082 -0.00080 1.79366 A27 1.86395 0.00014 0.00000 0.00199 0.00202 1.86597 A28 1.92407 -0.00005 0.00000 0.00130 0.00128 1.92535 A29 1.87306 0.00002 0.00000 0.00076 0.00079 1.87384 A30 2.75363 0.00006 0.00000 0.00578 0.00576 2.75938 A31 2.59334 0.00011 0.00000 0.00370 0.00370 2.59704 A32 0.98545 -0.00001 0.00000 -0.00211 -0.00212 0.98333 A33 2.10728 -0.00019 0.00000 -0.00284 -0.00297 2.10431 A34 2.05878 0.00051 0.00000 0.00333 0.00334 2.06211 A35 2.09949 -0.00023 0.00000 0.00298 0.00293 2.10242 A36 2.05399 0.00005 0.00000 0.00464 0.00470 2.05868 A37 1.57247 0.00074 0.00000 -0.00253 -0.00253 1.56995 A38 2.05984 0.00044 0.00000 0.00295 0.00293 2.06278 A39 2.10780 -0.00019 0.00000 -0.00321 -0.00328 2.10451 A40 2.09821 -0.00017 0.00000 0.00336 0.00331 2.10152 A41 1.57071 0.00064 0.00000 0.00266 0.00266 1.57337 A42 2.05373 0.00011 0.00000 0.00355 0.00357 2.05730 A43 0.96694 -0.00032 0.00000 -0.01303 -0.01295 0.95399 A44 0.86855 -0.00005 0.00000 -0.01005 -0.00999 0.85855 A45 1.59092 -0.00046 0.00000 -0.00127 -0.00127 1.58966 A46 2.30958 0.00038 0.00000 -0.00199 -0.00195 2.30763 A47 0.89095 -0.00031 0.00000 -0.00972 -0.00970 0.88125 A48 1.88305 -0.00049 0.00000 -0.00500 -0.00496 1.87809 A49 1.73115 0.00069 0.00000 0.00593 0.00591 1.73706 A50 1.36275 -0.00030 0.00000 -0.01614 -0.01608 1.34667 A51 0.98578 0.00005 0.00000 -0.00784 -0.00786 0.97792 A52 0.90000 0.00046 0.00000 0.00277 0.00273 0.90273 A53 1.73222 -0.00051 0.00000 -0.00320 -0.00320 1.72902 A54 2.54511 0.00039 0.00000 -0.00277 -0.00277 2.54234 A55 0.85766 0.00012 0.00000 -0.01175 -0.01168 0.84598 A56 2.05795 0.00059 0.00000 -0.01043 -0.01041 2.04753 A57 1.57427 -0.00071 0.00000 -0.00025 -0.00026 1.57402 A58 1.40054 0.00079 0.00000 0.01085 0.01080 1.41134 A59 1.25141 0.00064 0.00000 0.00202 0.00197 1.25338 A60 2.32995 -0.00053 0.00000 -0.01101 -0.01093 2.31902 A61 1.56007 0.00035 0.00000 0.00511 0.00512 1.56519 A62 2.21889 -0.00037 0.00000 -0.00082 -0.00087 2.21801 A63 2.10522 -0.00002 0.00000 -0.00016 -0.00012 2.10510 A64 1.86672 0.00015 0.00000 0.00261 0.00261 1.86933 A65 0.88732 -0.00030 0.00000 -0.00841 -0.00840 0.87893 A66 1.87928 -0.00041 0.00000 -0.00372 -0.00368 1.87560 A67 1.72227 0.00070 0.00000 0.00653 0.00651 1.72878 A68 0.96444 -0.00030 0.00000 -0.01192 -0.01185 0.95258 A69 0.86664 -0.00001 0.00000 -0.00830 -0.00826 0.85838 A70 1.59545 -0.00044 0.00000 -0.00006 -0.00006 1.59539 A71 2.30043 0.00042 0.00000 -0.00067 -0.00065 2.29978 A72 1.35838 -0.00028 0.00000 -0.01447 -0.01442 1.34396 A73 0.98085 0.00009 0.00000 -0.00609 -0.00610 0.97475 A74 1.74473 -0.00050 0.00000 -0.00252 -0.00250 1.74223 A75 0.88283 0.00051 0.00000 0.00553 0.00551 0.88834 A76 2.52688 0.00044 0.00000 -0.00129 -0.00129 2.52560 A77 0.85528 0.00014 0.00000 -0.00958 -0.00953 0.84575 A78 1.56571 -0.00066 0.00000 0.00012 0.00011 1.56583 A79 2.04860 0.00061 0.00000 -0.00501 -0.00500 2.04360 A80 1.39906 0.00080 0.00000 0.01137 0.01132 1.41039 A81 2.32514 -0.00046 0.00000 -0.00798 -0.00793 2.31722 A82 1.24985 0.00063 0.00000 0.00558 0.00556 1.25541 A83 1.54723 0.00036 0.00000 0.00487 0.00489 1.55212 A84 2.22121 -0.00035 0.00000 -0.00269 -0.00271 2.21850 A85 1.86918 0.00012 0.00000 0.00198 0.00197 1.87115 A86 2.10998 -0.00004 0.00000 -0.00081 -0.00079 2.10919 A87 1.90262 -0.00065 0.00000 -0.00433 -0.00434 1.89828 A88 2.35392 -0.00012 0.00000 -0.00063 -0.00064 2.35329 A89 2.02664 0.00077 0.00000 0.00497 0.00496 2.03160 A90 1.90329 -0.00067 0.00000 -0.00436 -0.00437 1.89892 A91 2.35201 -0.00003 0.00000 -0.00017 -0.00017 2.35184 A92 2.02789 0.00069 0.00000 0.00453 0.00453 2.03242 A93 1.88290 0.00104 0.00000 0.00418 0.00419 1.88709 D1 -0.56677 0.00016 0.00000 0.01432 0.01432 -0.55245 D2 2.96520 0.00051 0.00000 -0.00301 -0.00302 2.96217 D3 1.51574 -0.00013 0.00000 0.01303 0.01290 1.52864 D4 -1.23548 0.00022 0.00000 -0.00430 -0.00445 -1.23992 D5 -2.74005 0.00002 0.00000 0.01494 0.01494 -2.72510 D6 0.79192 0.00036 0.00000 -0.00239 -0.00240 0.78952 D7 -0.00420 -0.00002 0.00000 -0.00475 -0.00475 -0.00895 D8 2.06076 0.00010 0.00000 -0.00302 -0.00303 2.05773 D9 -2.17415 -0.00018 0.00000 -0.00603 -0.00601 -2.18016 D10 -0.82136 -0.00002 0.00000 -0.01094 -0.01089 -0.83225 D11 -1.15000 -0.00010 0.00000 -0.00865 -0.00863 -1.15863 D12 -2.06743 -0.00020 0.00000 -0.00625 -0.00620 -2.07363 D13 -0.00247 -0.00008 0.00000 -0.00452 -0.00448 -0.00695 D14 2.04581 -0.00036 0.00000 -0.00753 -0.00746 2.03834 D15 -2.88459 -0.00020 0.00000 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-2.64283 D34 0.00998 -0.00002 0.00000 -0.00040 -0.00038 0.00959 D35 -1.98644 0.00006 0.00000 -0.00195 -0.00196 -1.98840 D36 0.90690 0.00065 0.00000 0.01491 0.01499 0.92189 D37 -0.18881 0.00028 0.00000 0.01962 0.01965 -0.16916 D38 2.46803 0.00010 0.00000 0.01514 0.01523 2.48326 D39 0.47161 0.00018 0.00000 0.01358 0.01365 0.48527 D40 -2.74358 0.00038 0.00000 0.00583 0.00582 -2.73776 D41 0.59812 -0.00012 0.00000 -0.01401 -0.01401 0.58411 D42 -0.00980 0.00019 0.00000 0.02556 0.02551 0.01571 D43 -2.95129 -0.00031 0.00000 0.00572 0.00569 -2.94561 D44 1.73211 0.00052 0.00000 0.01728 0.01724 1.74935 D45 -1.20938 0.00002 0.00000 -0.00256 -0.00259 -1.21196 D46 1.99959 0.00013 0.00000 0.00003 0.00003 1.99961 D47 0.57095 -0.00013 0.00000 -0.00527 -0.00527 0.56568 D48 -1.50969 0.00009 0.00000 -0.00372 -0.00368 -1.51337 D49 2.74407 0.00001 0.00000 -0.00641 -0.00642 2.73766 D50 -2.94732 -0.00054 0.00000 -0.00252 -0.00253 -2.94984 D51 1.25522 -0.00032 0.00000 -0.00097 -0.00093 1.25429 D52 -0.77420 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0.00000 0.01321 0.01321 0.81271 D71 -2.94899 -0.00045 0.00000 -0.01550 -0.01554 -2.96454 D72 -0.00482 0.00001 0.00000 0.00155 0.00155 -0.00327 D73 -2.14292 -0.00050 0.00000 -0.00584 -0.00589 -2.14881 D74 -0.80889 0.00004 0.00000 -0.01049 -0.01047 -0.81936 D75 2.13529 0.00049 0.00000 0.00657 0.00662 2.14191 D76 -0.00281 -0.00002 0.00000 -0.00082 -0.00082 -0.00363 D77 -2.50705 0.00017 0.00000 0.00402 0.00399 -2.50306 D78 -2.36483 -0.00012 0.00000 0.00252 0.00251 -2.36232 D79 -1.39281 0.00026 0.00000 0.00247 0.00251 -1.39030 D80 -1.77453 -0.00044 0.00000 -0.00121 -0.00119 -1.77572 D81 2.18328 0.00024 0.00000 0.00524 0.00521 2.18849 D82 0.31271 -0.00001 0.00000 0.00308 0.00304 0.31575 D83 1.59823 -0.00004 0.00000 0.00040 0.00040 1.59863 D84 1.74044 -0.00033 0.00000 -0.00110 -0.00108 1.73937 D85 2.71247 0.00005 0.00000 -0.00115 -0.00108 2.71138 D86 2.33075 -0.00065 0.00000 -0.00483 -0.00478 2.32597 D87 0.00537 0.00003 0.00000 0.00162 0.00162 0.00699 D88 -1.86520 -0.00022 0.00000 -0.00054 -0.00055 -1.86575 D89 -1.59896 0.00009 0.00000 0.00144 0.00144 -1.59753 D90 -1.74453 0.00038 0.00000 0.00358 0.00356 -1.74096 D91 -2.71298 -0.00004 0.00000 0.00201 0.00196 -2.71102 D92 0.00536 0.00003 0.00000 0.00162 0.00162 0.00698 D93 -2.31219 0.00064 0.00000 0.00718 0.00717 -2.30501 D94 1.88006 0.00022 0.00000 0.00293 0.00295 1.88301 D95 2.50905 -0.00016 0.00000 -0.00552 -0.00551 2.50354 D96 2.36349 0.00013 0.00000 -0.00338 -0.00339 2.36010 D97 1.39503 -0.00029 0.00000 -0.00495 -0.00499 1.39004 D98 -2.16981 -0.00022 0.00000 -0.00534 -0.00533 -2.17514 D99 1.79583 0.00039 0.00000 0.00022 0.00022 1.79605 D100 -0.29511 -0.00003 0.00000 -0.00403 -0.00400 -0.29912 D101 -0.52147 0.00038 0.00000 0.00703 0.00698 -0.51449 D102 -0.00561 0.00001 0.00000 0.00028 0.00027 -0.00534 D103 0.38448 -0.00006 0.00000 -0.00237 -0.00239 0.38209 D104 -0.96968 0.00032 0.00000 0.01220 0.01213 -0.95755 D105 -0.53028 0.00011 0.00000 0.00517 0.00514 -0.52514 D106 1.21242 0.00035 0.00000 0.00407 0.00403 1.21645 D107 -2.35912 -0.00030 0.00000 0.00037 0.00034 -2.35879 D108 -0.00896 0.00001 0.00000 -0.00059 -0.00058 -0.00954 D109 0.50690 -0.00037 0.00000 -0.00734 -0.00729 0.49961 D110 0.89699 -0.00044 0.00000 -0.01000 -0.00995 0.88704 D111 -0.45716 -0.00005 0.00000 0.00458 0.00456 -0.45260 D112 -0.01776 -0.00026 0.00000 -0.00245 -0.00243 -0.02019 D113 1.72493 -0.00003 0.00000 -0.00355 -0.00353 1.72140 D114 -1.84661 -0.00067 0.00000 -0.00725 -0.00723 -1.85384 D115 -0.91514 0.00045 0.00000 0.01031 0.01027 -0.90487 D116 -0.39928 0.00008 0.00000 0.00356 0.00356 -0.39572 D117 -0.00919 0.00001 0.00000 0.00090 0.00090 -0.00829 D118 -1.36334 0.00040 0.00000 0.01548 0.01541 -1.34793 D119 -0.92394 0.00018 0.00000 0.00845 0.00842 -0.91552 D120 0.81875 0.00042 0.00000 0.00734 0.00732 0.82607 D121 -2.75279 -0.00022 0.00000 0.00365 0.00363 -2.74917 D122 0.44541 0.00005 0.00000 -0.00599 -0.00596 0.43945 D123 0.96126 -0.00032 0.00000 -0.01274 -0.01267 0.94859 D124 1.35135 -0.00039 0.00000 -0.01540 -0.01533 1.33602 D125 -0.00280 -0.00001 0.00000 -0.00082 -0.00082 -0.00362 D126 0.43660 -0.00022 0.00000 -0.00785 -0.00781 0.42880 D127 2.17930 0.00002 0.00000 -0.00895 -0.00891 2.17038 D128 -1.39225 -0.00063 0.00000 -0.01265 -0.01261 -1.40485 D129 -0.00895 0.00027 0.00000 0.00116 0.00115 -0.00780 D130 0.50691 -0.00010 0.00000 -0.00559 -0.00557 0.50134 D131 0.89700 -0.00017 0.00000 -0.00824 -0.00823 0.88877 D132 -0.45716 0.00021 0.00000 0.00633 0.00629 -0.45087 D133 -0.01775 0.00000 0.00000 -0.00070 -0.00070 -0.01845 D134 1.72494 0.00024 0.00000 -0.00180 -0.00181 1.72313 D135 -1.84660 -0.00041 0.00000 -0.00550 -0.00550 -1.85210 D136 -1.75620 0.00011 0.00000 0.00902 0.00901 -1.74719 D137 -1.24034 -0.00026 0.00000 0.00227 0.00230 -1.23805 D138 -0.85025 -0.00033 0.00000 -0.00038 -0.00036 -0.85061 D139 -2.20441 0.00005 0.00000 0.01419 0.01415 -2.19025 D140 -1.76501 -0.00016 0.00000 0.00716 0.00716 -1.75784 D141 -0.02231 0.00008 0.00000 0.00606 0.00606 -0.01625 D142 2.68933 -0.00057 0.00000 0.00236 0.00236 2.69169 D143 1.83921 0.00064 0.00000 0.00515 0.00514 1.84435 D144 2.35506 0.00027 0.00000 -0.00160 -0.00157 2.35349 D145 2.74516 0.00020 0.00000 -0.00425 -0.00423 2.74092 D146 1.39100 0.00058 0.00000 0.01032 0.01028 1.40128 D147 1.83040 0.00037 0.00000 0.00329 0.00329 1.83369 D148 -2.71009 0.00061 0.00000 0.00219 0.00219 -2.70790 D149 0.00155 -0.00003 0.00000 -0.00151 -0.00151 0.00005 D150 1.87395 -0.00014 0.00000 0.00437 0.00435 1.87830 D151 -1.26820 -0.00022 0.00000 0.00999 0.00997 -1.25822 D152 1.94680 -0.00007 0.00000 0.00239 0.00242 1.94923 D153 -1.19534 -0.00015 0.00000 0.00802 0.00804 -1.18730 D154 2.40805 -0.00003 0.00000 -0.00334 -0.00330 2.40475 D155 -0.73409 -0.00010 0.00000 0.00229 0.00232 -0.73178 D156 1.51404 -0.00039 0.00000 0.00737 0.00735 1.52139 D157 -1.62810 -0.00046 0.00000 0.01300 0.01296 -1.61514 D158 2.36135 -0.00024 0.00000 -0.00429 -0.00422 2.35713 D159 -0.78079 -0.00031 0.00000 0.00133 0.00140 -0.77940 D160 -2.73138 0.00075 0.00000 0.00143 0.00142 -2.72995 D161 0.40967 0.00068 0.00000 0.00706 0.00704 0.41671 D162 -0.00801 0.00015 0.00000 0.00472 0.00469 -0.00332 D163 3.13303 0.00007 0.00000 0.01035 0.01031 -3.13984 D164 -1.94258 0.00005 0.00000 -0.00124 -0.00128 -1.94386 D165 1.19970 0.00011 0.00000 -0.00842 -0.00844 1.19125 D166 -1.88023 0.00017 0.00000 -0.00371 -0.00370 -1.88393 D167 1.26205 0.00023 0.00000 -0.01088 -0.01087 1.25118 D168 -2.41290 0.00005 0.00000 0.00238 0.00237 -2.41053 D169 0.72938 0.00011 0.00000 -0.00479 -0.00480 0.72458 D170 -1.50665 0.00039 0.00000 -0.00552 -0.00550 -1.51215 D171 1.63563 0.00045 0.00000 -0.01269 -0.01267 1.62296 D172 -2.35410 0.00022 0.00000 0.00392 0.00387 -2.35023 D173 0.78818 0.00029 0.00000 -0.00325 -0.00330 0.78488 D174 0.00537 -0.00009 0.00000 -0.00216 -0.00214 0.00324 D175 -3.13553 -0.00002 0.00000 -0.00933 -0.00930 3.13835 D176 2.75006 -0.00078 0.00000 -0.00619 -0.00618 2.74388 D177 -0.39085 -0.00072 0.00000 -0.01336 -0.01335 -0.40419 D178 -0.01039 0.00017 0.00000 0.00509 0.00507 -0.00532 D179 3.13067 0.00012 0.00000 0.01075 0.01074 3.14140 D180 0.01136 -0.00019 0.00000 -0.00604 -0.00601 0.00535 D181 -3.12980 -0.00014 0.00000 -0.01049 -0.01046 -3.14026 Item Value Threshold Converged? Maximum Force 0.004398 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.052020 0.001800 NO RMS Displacement 0.009813 0.001200 NO Predicted change in Energy=-3.902541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399512 -0.782808 -0.506787 2 6 0 1.289091 -1.370788 0.295870 3 6 0 1.310474 1.341369 0.301171 4 6 0 2.415712 0.740961 -0.498353 5 1 0 3.360328 -1.149704 -0.047100 6 1 0 2.365729 -1.166464 -1.560351 7 1 0 3.381552 1.078842 -0.027702 8 1 0 2.397650 1.137899 -1.547326 9 6 0 0.820723 -0.713057 1.427242 10 1 0 0.300270 -1.268160 2.221933 11 6 0 0.830207 0.687124 1.428755 12 1 0 0.314309 1.246799 2.223564 13 1 0 1.165517 2.428633 0.187023 14 1 0 1.128386 -2.456046 0.179820 15 6 0 -0.282381 -0.700618 -1.041276 16 1 0 0.153868 -1.368027 -1.788990 17 6 0 -0.265255 0.704187 -1.046804 18 1 0 0.198931 1.355022 -1.791941 19 6 0 -1.447647 1.163391 -0.259674 20 6 0 -1.476948 -1.122311 -0.249806 21 8 0 -2.150011 0.031010 0.207245 22 8 0 -1.904701 2.252610 0.051761 23 8 0 -1.961459 -2.197372 0.069274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490977 0.000000 3 C 2.520105 2.712247 0.000000 4 C 1.523879 2.521815 1.490395 0.000000 5 H 1.126541 2.111049 3.244787 2.161144 0.000000 6 H 1.121753 2.155563 3.296673 2.183715 1.810922 7 H 2.158626 3.237866 2.113396 1.126287 2.228731 8 H 2.184454 3.304510 2.154133 1.121709 2.900096 9 C 2.497581 1.389958 2.393441 2.892417 2.968828 10 H 3.476823 2.167492 3.394037 3.988937 3.811365 11 C 2.893051 2.393535 1.389295 2.496091 3.457398 12 H 3.990262 3.393813 2.167230 3.475715 4.491923 13 H 3.509625 3.802989 1.102808 2.209291 4.204344 14 H 2.210637 1.103213 3.803715 3.512547 2.596072 15 C 2.735870 2.169473 2.917030 3.106867 3.802552 16 H 2.651309 2.373896 3.612109 3.351047 3.655576 17 C 3.098993 2.919639 2.169322 2.736738 4.192992 18 H 3.326333 3.602422 2.369986 2.639046 4.394606 19 C 4.318493 3.770998 2.820187 3.893707 5.339684 20 C 3.899774 2.830278 3.760720 4.322772 4.841599 21 O 4.676569 3.714878 3.701462 4.674155 5.641154 22 O 5.296413 4.836209 3.351107 4.610171 6.269454 23 O 4.620703 3.361646 4.825143 5.302417 5.425179 6 7 8 9 10 6 H 0.000000 7 H 2.902121 0.000000 8 H 2.304621 1.811300 0.000000 9 C 3.393867 3.447551 3.841978 0.000000 10 H 4.310700 4.479238 4.939174 1.100247 0.000000 11 C 3.837756 2.963793 3.393690 1.400215 2.175569 12 H 4.934589 3.808462 4.309498 2.175228 2.514998 13 H 4.173554 2.603624 2.488395 3.395180 4.307644 14 H 2.494440 4.197053 4.184556 2.165348 2.503413 15 C 2.738419 4.197406 3.289195 2.703808 3.363052 16 H 2.232763 4.416701 3.372332 3.349303 4.014836 17 C 3.268814 3.805015 2.744028 3.051038 3.859354 18 H 3.332648 3.649369 2.222914 3.876432 4.796097 19 C 4.654226 4.835506 4.055244 3.392970 3.889219 20 C 4.060251 5.338485 4.669541 2.873894 3.047830 21 O 4.995023 5.634833 4.998494 3.296558 3.427927 22 O 5.703117 5.415581 4.723334 4.256180 4.686936 23 O 4.737404 6.268233 5.721823 3.433337 3.257728 11 12 13 14 15 11 C 0.000000 12 H 1.100503 0.000000 13 H 2.164991 2.503755 0.000000 14 H 3.395331 4.307049 4.884826 0.000000 15 C 3.043803 3.848071 3.660238 2.561809 0.000000 16 H 3.877495 4.792039 4.398032 2.451465 1.093081 17 C 2.707161 3.365357 2.557958 3.665231 1.404921 18 H 3.349251 4.018620 2.450148 4.390441 2.240718 19 C 2.875107 3.045967 2.937516 4.464238 2.333083 20 C 3.378548 3.865079 4.447768 2.958241 1.493733 21 O 3.286986 3.408307 4.091666 4.115105 2.362652 22 O 3.438980 3.263800 3.078233 5.602451 3.542345 23 O 4.238149 4.656436 5.584959 3.102623 2.508564 16 17 18 19 20 16 H 0.000000 17 C 2.240664 0.000000 18 H 2.723423 1.092833 0.000000 19 C 3.363292 1.492813 2.257385 0.000000 20 C 2.255887 2.332273 3.365105 2.285911 0.000000 21 O 3.354120 2.361803 3.356678 1.411954 1.411403 22 O 4.553579 2.508434 2.937715 1.221593 3.415261 23 O 2.935228 3.541438 4.555316 3.415689 1.221605 21 22 23 21 O 0.000000 22 O 2.240504 0.000000 23 O 2.240597 4.450378 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406613 -0.752206 -0.510622 2 6 0 1.304841 -1.357685 0.290943 3 6 0 1.291500 1.354478 0.307506 4 6 0 2.403311 0.771597 -0.495865 5 1 0 3.372636 -1.108667 -0.053645 6 1 0 2.376396 -1.131892 -1.565731 7 1 0 3.365347 1.119868 -0.024997 8 1 0 2.378825 1.172618 -1.543153 9 6 0 0.829538 -0.710705 1.425617 10 1 0 0.317253 -1.275719 2.218628 11 6 0 0.821094 0.689465 1.432947 12 1 0 0.299090 1.239184 2.230710 13 1 0 1.132487 2.440260 0.198063 14 1 0 1.157896 -2.444423 0.170573 15 6 0 -0.276795 -0.702162 -1.041472 16 1 0 0.167007 -1.360822 -1.792493 17 6 0 -0.277665 0.702759 -1.041174 18 1 0 0.177195 1.362570 -1.784165 19 6 0 -1.464831 1.143510 -0.250689 20 6 0 -1.464849 -1.142400 -0.250299 21 8 0 -2.152040 0.000299 0.212374 22 8 0 -1.935396 2.225485 0.065837 23 8 0 -1.935146 -2.224893 0.064897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558204 0.8627165 0.6525399 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8441671368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512300285020E-01 A.U. after 14 cycles Convg = 0.3188D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000784727 0.000556347 0.001780736 2 6 0.002900544 -0.001697449 0.002355995 3 6 0.003367971 0.002275784 0.002378513 4 6 -0.000647397 -0.001366397 0.001595179 5 1 0.000493406 -0.001024803 -0.001541825 6 1 0.000304505 0.000126752 0.000438110 7 1 0.000451169 0.001443781 -0.001381552 8 1 0.000475470 -0.000245492 0.000366464 9 6 -0.000003155 -0.001261286 -0.001162558 10 1 -0.000094070 0.000295591 0.000531655 11 6 -0.000295343 0.001040309 -0.000340468 12 1 0.000013494 -0.000329034 0.000463898 13 1 0.000007452 -0.000074804 0.000460438 14 1 0.000075054 0.000450468 0.000342252 15 6 -0.004988957 0.001901074 -0.000668528 16 1 -0.000893648 0.000920282 -0.000639944 17 6 -0.004020329 -0.001994102 -0.000172254 18 1 -0.001387686 -0.000827598 -0.001033346 19 6 0.000844296 -0.002396481 0.000319587 20 6 0.001249883 0.002096935 0.000081593 21 8 0.001441786 0.000091165 -0.001630880 22 8 0.000723917 -0.003400991 -0.001298940 23 8 0.000766363 0.003419949 -0.001244124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988957 RMS 0.001531070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003738189 RMS 0.000605243 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 ITU= 0 0 0 0 0 Eigenvalues --- -0.02735 0.00813 0.00873 0.00914 0.01005 Eigenvalues --- 0.01193 0.01364 0.01629 0.01816 0.02412 Eigenvalues --- 0.02545 0.02730 0.02819 0.02905 0.03047 Eigenvalues --- 0.03124 0.03718 0.03815 0.04082 0.04247 Eigenvalues --- 0.04850 0.05027 0.05312 0.06320 0.06537 Eigenvalues --- 0.06756 0.07316 0.07803 0.08159 0.08838 Eigenvalues --- 0.09156 0.09302 0.09751 0.10439 0.11601 Eigenvalues --- 0.13438 0.13764 0.15760 0.18729 0.20724 Eigenvalues --- 0.22814 0.24789 0.25000 0.25028 0.25737 Eigenvalues --- 0.26534 0.26902 0.28182 0.28325 0.30874 Eigenvalues --- 0.30883 0.31232 0.31636 0.32851 0.33575 Eigenvalues --- 0.33582 0.34649 0.36441 0.38425 0.42820 Eigenvalues --- 0.43723 0.95561 0.95587 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R5 1 -0.35271 -0.32292 -0.26307 -0.24744 -0.17640 R18 R10 R15 R24 D41 1 -0.17152 -0.16109 -0.14793 -0.13036 0.12857 RFO step: Lambda0=4.122029973D-04 Lambda=-6.91982799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00954507 RMS(Int)= 0.00015154 Iteration 2 RMS(Cart)= 0.00010941 RMS(Int)= 0.00009326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81754 -0.00021 0.00000 -0.00195 -0.00191 2.81563 R2 2.87971 0.00032 0.00000 0.00362 0.00367 2.88338 R3 2.12885 0.00013 0.00000 -0.00042 -0.00042 2.12843 R4 2.11981 -0.00031 0.00000 -0.00218 -0.00215 2.11765 R5 5.17004 0.00039 0.00000 -0.00184 -0.00193 5.16812 R6 5.01025 0.00004 0.00000 0.04181 0.04199 5.05224 R7 2.62664 -0.00027 0.00000 0.00872 0.00875 2.63539 R8 2.08477 -0.00070 0.00000 -0.00222 -0.00217 2.08260 R9 4.09971 0.00126 0.00000 -0.02539 -0.02547 4.07424 R10 4.48601 0.00069 0.00000 0.02717 0.02713 4.51314 R11 2.81644 -0.00009 0.00000 -0.00023 -0.00021 2.81623 R12 2.62539 0.00005 0.00000 0.01068 0.01071 2.63610 R13 2.08401 -0.00054 0.00000 -0.00087 -0.00082 2.08319 R14 4.09942 0.00136 0.00000 -0.02808 -0.02819 4.07123 R15 4.47862 0.00078 0.00000 0.03068 0.03065 4.50927 R16 2.12837 0.00024 0.00000 0.00025 0.00025 2.12862 R17 2.11972 -0.00032 0.00000 -0.00187 -0.00183 2.11789 R18 5.17169 0.00041 0.00000 -0.00493 -0.00505 5.16664 R19 4.98707 0.00014 0.00000 0.04641 0.04662 5.03370 R20 5.17486 0.00022 0.00000 0.00846 0.00835 5.18322 R21 5.18546 0.00032 0.00000 0.00962 0.00951 5.19497 R22 2.07917 0.00028 0.00000 0.00086 0.00086 2.08003 R23 2.64602 0.00065 0.00000 -0.00781 -0.00769 2.63833 R24 5.10946 0.00044 0.00000 0.01194 0.01203 5.12149 R25 2.07965 0.00016 0.00000 0.00019 0.00019 2.07984 R26 5.11579 0.00056 0.00000 0.01142 0.01151 5.12730 R27 4.83384 0.00106 0.00000 -0.02831 -0.02842 4.80542 R28 4.84112 0.00079 0.00000 -0.02617 -0.02626 4.81486 R29 2.06562 -0.00056 0.00000 -0.00174 -0.00162 2.06401 R30 2.65492 -0.00338 0.00000 0.00213 0.00206 2.65697 R31 2.82275 -0.00374 0.00000 -0.01333 -0.01331 2.80943 R32 2.06516 -0.00047 0.00000 -0.00105 -0.00090 2.06426 R33 2.82101 -0.00358 0.00000 -0.01205 -0.01202 2.80899 R34 2.66821 -0.00347 0.00000 -0.00880 -0.00887 2.65934 R35 2.30848 -0.00363 0.00000 -0.00301 -0.00301 2.30546 R36 2.66717 -0.00330 0.00000 -0.00794 -0.00801 2.65915 R37 2.30850 -0.00364 0.00000 -0.00301 -0.00301 2.30549 A1 1.98152 -0.00001 0.00000 -0.00264 -0.00273 1.97878 A2 1.86198 -0.00006 0.00000 0.00878 0.00883 1.87081 A3 1.92657 0.00013 0.00000 -0.00069 -0.00068 1.92588 A4 1.89055 0.00022 0.00000 0.00202 0.00201 1.89256 A5 1.92571 -0.00017 0.00000 -0.00129 -0.00124 1.92447 A6 1.55226 -0.00034 0.00000 -0.00063 -0.00064 1.55162 A7 1.80533 -0.00046 0.00000 -0.00739 -0.00744 1.79789 A8 1.87292 -0.00011 0.00000 -0.00603 -0.00605 1.86686 A9 2.75333 0.00025 0.00000 -0.00014 -0.00011 2.75321 A10 2.58270 0.00022 0.00000 0.00470 0.00475 2.58746 A11 0.98218 0.00008 0.00000 0.00379 0.00392 0.98610 A12 2.09733 0.00020 0.00000 -0.00947 -0.00962 2.08770 A13 2.02617 0.00010 0.00000 0.00361 0.00350 2.02967 A14 2.09675 -0.00013 0.00000 -0.00242 -0.00243 2.09432 A15 2.15696 -0.00045 0.00000 0.01137 0.01131 2.16826 A16 1.40919 0.00022 0.00000 0.00393 0.00395 1.41314 A17 2.09675 0.00008 0.00000 -0.01106 -0.01119 2.08557 A18 2.02542 0.00025 0.00000 0.00538 0.00524 2.03066 A19 2.09769 -0.00012 0.00000 -0.00234 -0.00233 2.09536 A20 2.16203 -0.00051 0.00000 0.01146 0.01138 2.17341 A21 1.41138 0.00027 0.00000 0.00343 0.00346 1.41484 A22 1.98003 0.00005 0.00000 -0.00089 -0.00098 1.97905 A23 1.88747 0.00036 0.00000 0.00493 0.00495 1.89241 A24 1.92676 -0.00023 0.00000 -0.00266 -0.00262 1.92415 A25 1.54583 -0.00038 0.00000 0.00031 0.00030 1.54613 A26 1.79366 -0.00049 0.00000 -0.00662 -0.00670 1.78696 A27 1.86597 -0.00022 0.00000 0.00405 0.00408 1.87005 A28 1.92535 0.00015 0.00000 0.00093 0.00095 1.92629 A29 1.87384 -0.00010 0.00000 -0.00640 -0.00643 1.86741 A30 2.75938 0.00013 0.00000 -0.00494 -0.00493 2.75445 A31 2.59704 0.00012 0.00000 0.00137 0.00145 2.59849 A32 0.98333 0.00012 0.00000 0.00571 0.00586 0.98920 A33 2.10431 0.00014 0.00000 -0.00148 -0.00126 2.10305 A34 2.06211 0.00000 0.00000 -0.00094 -0.00103 2.06108 A35 2.10242 -0.00013 0.00000 0.00367 0.00352 2.10594 A36 2.05868 0.00014 0.00000 0.01627 0.01623 2.07491 A37 1.56995 -0.00032 0.00000 0.00167 0.00166 1.57160 A38 2.06278 -0.00010 0.00000 -0.00240 -0.00252 2.06026 A39 2.10451 0.00013 0.00000 -0.00138 -0.00114 2.10337 A40 2.10152 -0.00002 0.00000 0.00484 0.00470 2.10622 A41 1.57337 -0.00047 0.00000 0.00027 0.00024 1.57361 A42 2.05730 0.00020 0.00000 0.01675 0.01671 2.07401 A43 0.95399 -0.00012 0.00000 -0.00254 -0.00258 0.95141 A44 0.85855 -0.00024 0.00000 0.00245 0.00244 0.86099 A45 1.58966 0.00034 0.00000 -0.00050 -0.00049 1.58916 A46 2.30763 0.00007 0.00000 0.00863 0.00860 2.31623 A47 0.88125 -0.00016 0.00000 -0.00115 -0.00115 0.88010 A48 1.87809 0.00031 0.00000 -0.00030 -0.00034 1.87775 A49 1.73706 0.00016 0.00000 0.00940 0.00938 1.74644 A50 1.34667 -0.00021 0.00000 -0.00279 -0.00284 1.34383 A51 0.97792 -0.00019 0.00000 0.00210 0.00208 0.98000 A52 0.90273 -0.00006 0.00000 0.01910 0.01936 0.92209 A53 1.72902 0.00026 0.00000 -0.00124 -0.00120 1.72782 A54 2.54234 0.00008 0.00000 0.00781 0.00777 2.55011 A55 0.84598 -0.00032 0.00000 0.00153 0.00151 0.84749 A56 2.04753 -0.00020 0.00000 0.02696 0.02704 2.07457 A57 1.57402 0.00037 0.00000 -0.00187 -0.00186 1.57216 A58 1.41134 0.00010 0.00000 0.01096 0.01097 1.42231 A59 1.25338 0.00009 0.00000 0.02703 0.02714 1.28052 A60 2.31902 0.00008 0.00000 0.00181 0.00181 2.32083 A61 1.56519 0.00027 0.00000 0.00580 0.00579 1.57097 A62 2.21801 -0.00008 0.00000 -0.01372 -0.01396 2.20406 A63 2.10510 0.00026 0.00000 -0.00067 -0.00122 2.10389 A64 1.86933 -0.00032 0.00000 -0.00242 -0.00245 1.86688 A65 0.87893 -0.00015 0.00000 -0.00024 -0.00024 0.87869 A66 1.87560 0.00043 0.00000 0.00225 0.00223 1.87783 A67 1.72878 0.00018 0.00000 0.00980 0.00978 1.73857 A68 0.95258 -0.00008 0.00000 -0.00194 -0.00199 0.95059 A69 0.85838 -0.00017 0.00000 0.00400 0.00400 0.86238 A70 1.59539 0.00038 0.00000 0.00082 0.00084 1.59623 A71 2.29978 0.00011 0.00000 0.00976 0.00974 2.30952 A72 1.34396 -0.00018 0.00000 -0.00194 -0.00200 1.34196 A73 0.97475 -0.00012 0.00000 0.00381 0.00379 0.97854 A74 1.74223 0.00025 0.00000 -0.00086 -0.00081 1.74141 A75 0.88834 -0.00001 0.00000 0.02284 0.02312 0.91146 A76 2.52560 0.00016 0.00000 0.00971 0.00967 2.53527 A77 0.84575 -0.00026 0.00000 0.00239 0.00238 0.84812 A78 1.56583 0.00042 0.00000 -0.00007 -0.00004 1.56578 A79 2.04360 -0.00015 0.00000 0.03023 0.03035 2.07395 A80 1.41039 0.00009 0.00000 0.01108 0.01110 1.42148 A81 2.31722 0.00019 0.00000 0.00486 0.00488 2.32209 A82 1.25541 0.00009 0.00000 0.02918 0.02933 1.28473 A83 1.55212 0.00027 0.00000 0.00595 0.00594 1.55805 A84 2.21850 -0.00008 0.00000 -0.01361 -0.01400 2.20450 A85 1.87115 -0.00036 0.00000 -0.00373 -0.00378 1.86736 A86 2.10919 0.00027 0.00000 -0.00158 -0.00224 2.10695 A87 1.89828 0.00094 0.00000 0.00605 0.00603 1.90431 A88 2.35329 -0.00005 0.00000 -0.00150 -0.00162 2.35166 A89 2.03160 -0.00089 0.00000 -0.00442 -0.00454 2.02706 A90 1.89892 0.00094 0.00000 0.00559 0.00554 1.90446 A91 2.35184 0.00006 0.00000 -0.00029 -0.00041 2.35143 A92 2.03242 -0.00099 0.00000 -0.00519 -0.00530 2.02711 A93 1.88709 -0.00120 0.00000 -0.00537 -0.00542 1.88167 D1 -0.55245 0.00014 0.00000 -0.02463 -0.02452 -0.57697 D2 2.96217 -0.00032 0.00000 -0.00070 -0.00065 2.96152 D3 1.52864 0.00036 0.00000 -0.01782 -0.01774 1.51090 D4 -1.23992 -0.00010 0.00000 0.00610 0.00613 -1.23379 D5 -2.72510 0.00027 0.00000 -0.02039 -0.02031 -2.74541 D6 0.78952 -0.00019 0.00000 0.00353 0.00356 0.79308 D7 -0.00895 0.00000 0.00000 -0.00006 -0.00006 -0.00901 D8 2.05773 -0.00001 0.00000 0.00776 0.00777 2.06550 D9 -2.18016 -0.00005 0.00000 0.00146 0.00145 -2.17871 D10 -0.83225 -0.00016 0.00000 0.00939 0.00937 -0.82289 D11 -1.15863 -0.00008 0.00000 0.00548 0.00562 -1.15301 D12 -2.07363 -0.00006 0.00000 -0.01078 -0.01078 -2.08442 D13 -0.00695 -0.00007 0.00000 -0.00296 -0.00295 -0.00990 D14 2.03834 -0.00012 0.00000 -0.00927 -0.00927 2.02907 D15 -2.89693 -0.00023 0.00000 -0.00133 -0.00135 -2.89829 D16 3.05988 -0.00015 0.00000 -0.00524 -0.00510 3.05478 D17 2.16416 0.00004 0.00000 -0.00397 -0.00397 2.16020 D18 -2.05234 0.00003 0.00000 0.00386 0.00387 -2.04847 D19 -0.00705 -0.00002 0.00000 -0.00245 -0.00245 -0.00950 D20 1.34086 -0.00013 0.00000 0.00548 0.00546 1.34632 D21 1.01449 -0.00005 0.00000 0.00158 0.00172 1.01620 D22 0.81838 0.00018 0.00000 -0.00933 -0.00931 0.80906 D23 2.88506 0.00018 0.00000 -0.00151 -0.00148 2.88358 D24 -1.35283 0.00013 0.00000 -0.00782 -0.00780 -1.36063 D25 -0.00493 0.00002 0.00000 0.00012 0.00012 -0.00481 D26 -0.33130 0.00010 0.00000 -0.00379 -0.00363 -0.33493 D27 1.14049 0.00010 0.00000 -0.00582 -0.00593 1.13456 D28 -3.07601 0.00009 0.00000 0.00201 0.00190 -3.07411 D29 -1.03072 0.00004 0.00000 -0.00430 -0.00442 -1.03514 D30 0.31719 -0.00007 0.00000 0.00363 0.00350 0.32068 D31 -0.00919 0.00001 0.00000 -0.00027 -0.00025 -0.00944 D32 -1.55178 -0.00023 0.00000 0.00176 0.00175 -1.55002 D33 -2.64283 0.00005 0.00000 -0.00101 -0.00100 -2.64383 D34 0.00959 -0.00002 0.00000 -0.00024 -0.00024 0.00935 D35 -1.98840 0.00006 0.00000 -0.00004 -0.00002 -1.98841 D36 0.92189 0.00011 0.00000 0.00705 0.00703 0.92892 D37 -0.16916 0.00039 0.00000 0.00428 0.00428 -0.16488 D38 2.48326 0.00032 0.00000 0.00504 0.00504 2.48829 D39 0.48527 0.00040 0.00000 0.00524 0.00526 0.49053 D40 -2.73776 -0.00015 0.00000 0.03404 0.03390 -2.70386 D41 0.58411 -0.00019 0.00000 0.02586 0.02576 0.60987 D42 0.01571 0.00038 0.00000 0.01034 0.01032 0.02604 D43 -2.94561 0.00034 0.00000 0.00216 0.00218 -2.94342 D44 1.74935 0.00027 0.00000 0.02186 0.02186 1.77121 D45 -1.21196 0.00023 0.00000 0.01368 0.01372 -1.19824 D46 1.99961 0.00003 0.00000 0.00759 0.00763 2.00724 D47 0.56568 -0.00019 0.00000 0.02457 0.02446 0.59014 D48 -1.51337 -0.00051 0.00000 0.01628 0.01618 -1.49720 D49 2.73766 -0.00034 0.00000 0.02111 0.02102 2.75867 D50 -2.94984 0.00036 0.00000 0.00154 0.00149 -2.94835 D51 1.25429 0.00004 0.00000 -0.00675 -0.00680 1.24750 D52 -0.77787 0.00021 0.00000 -0.00192 -0.00195 -0.77982 D53 -0.58492 0.00021 0.00000 -0.02600 -0.02588 -0.61080 D54 2.73732 0.00020 0.00000 -0.03314 -0.03298 2.70434 D55 2.94611 -0.00045 0.00000 -0.00355 -0.00357 2.94254 D56 -0.01484 -0.00046 0.00000 -0.01069 -0.01066 -0.02550 D57 1.20513 -0.00037 0.00000 -0.01460 -0.01464 1.19049 D58 -1.75581 -0.00038 0.00000 -0.02174 -0.02174 -1.77755 D59 1.55680 0.00022 0.00000 -0.00099 -0.00097 1.55582 D60 2.64844 -0.00003 0.00000 0.00204 0.00204 2.65048 D61 0.00959 -0.00002 0.00000 -0.00024 -0.00024 0.00936 D62 2.01246 -0.00011 0.00000 -0.00040 -0.00044 2.01202 D63 -0.89767 -0.00012 0.00000 -0.00722 -0.00719 -0.90486 D64 0.19397 -0.00037 0.00000 -0.00419 -0.00418 0.18979 D65 -2.44488 -0.00036 0.00000 -0.00647 -0.00645 -2.45133 D66 -0.44201 -0.00045 0.00000 -0.00663 -0.00666 -0.44866 D67 0.97941 0.00025 0.00000 -0.01716 -0.01712 0.96229 D68 -0.00302 0.00003 0.00000 0.00074 0.00075 -0.00227 D69 2.95825 0.00006 0.00000 0.00720 0.00723 2.96548 D70 0.81271 0.00015 0.00000 -0.01530 -0.01530 0.79741 D71 -2.96454 -0.00004 0.00000 -0.00688 -0.00689 -2.97143 D72 -0.00327 -0.00001 0.00000 -0.00042 -0.00041 -0.00368 D73 -2.14881 0.00008 0.00000 -0.02292 -0.02294 -2.17175 D74 -0.81936 -0.00014 0.00000 0.01554 0.01555 -0.80381 D75 2.14191 -0.00011 0.00000 0.02200 0.02203 2.16394 D76 -0.00363 -0.00002 0.00000 -0.00050 -0.00050 -0.00413 D77 -2.50306 -0.00011 0.00000 0.01319 0.01326 -2.48980 D78 -2.36232 -0.00008 0.00000 0.01170 0.01181 -2.35051 D79 -1.39030 -0.00026 0.00000 0.01765 0.01774 -1.37256 D80 -1.77572 -0.00020 0.00000 0.00736 0.00730 -1.76842 D81 2.18849 -0.00026 0.00000 0.01245 0.01251 2.20101 D82 0.31575 0.00012 0.00000 0.01510 0.01519 0.33094 D83 1.59863 0.00020 0.00000 0.00172 0.00172 1.60034 D84 1.73937 0.00023 0.00000 0.00023 0.00026 1.73963 D85 2.71138 0.00005 0.00000 0.00617 0.00620 2.71758 D86 2.32597 0.00011 0.00000 -0.00411 -0.00424 2.32172 D87 0.00699 0.00005 0.00000 0.00098 0.00097 0.00796 D88 -1.86575 0.00043 0.00000 0.00363 0.00365 -1.86210 D89 -1.59753 -0.00012 0.00000 -0.00014 -0.00015 -1.59768 D90 -1.74096 -0.00013 0.00000 0.00175 0.00170 -1.73926 D91 -2.71102 -0.00004 0.00000 -0.00605 -0.00608 -2.71711 D92 0.00698 0.00004 0.00000 0.00097 0.00097 0.00795 D93 -2.30501 -0.00007 0.00000 0.00360 0.00371 -2.30130 D94 1.88301 -0.00040 0.00000 -0.00342 -0.00346 1.87955 D95 2.50354 0.00014 0.00000 -0.01234 -0.01241 2.49112 D96 2.36010 0.00013 0.00000 -0.01045 -0.01056 2.34954 D97 1.39004 0.00022 0.00000 -0.01826 -0.01835 1.37169 D98 -2.17514 0.00030 0.00000 -0.01123 -0.01129 -2.18643 D99 1.79605 0.00019 0.00000 -0.00861 -0.00855 1.78750 D100 -0.29912 -0.00014 0.00000 -0.01563 -0.01572 -0.31484 D101 -0.51449 0.00007 0.00000 0.00068 0.00067 -0.51382 D102 -0.00534 0.00001 0.00000 0.00012 0.00012 -0.00522 D103 0.38209 -0.00003 0.00000 0.00014 0.00013 0.38222 D104 -0.95755 0.00009 0.00000 0.00209 0.00214 -0.95541 D105 -0.52514 -0.00002 0.00000 -0.00206 -0.00207 -0.52721 D106 1.21645 0.00022 0.00000 0.03599 0.03582 1.25227 D107 -2.35879 -0.00016 0.00000 -0.00973 -0.00969 -2.36847 D108 -0.00954 0.00001 0.00000 -0.00033 -0.00033 -0.00987 D109 0.49961 -0.00005 0.00000 -0.00089 -0.00088 0.49873 D110 0.88704 -0.00009 0.00000 -0.00088 -0.00087 0.88617 D111 -0.45260 0.00003 0.00000 0.00107 0.00113 -0.45147 D112 -0.02019 -0.00008 0.00000 -0.00307 -0.00307 -0.02326 D113 1.72140 0.00016 0.00000 0.03497 0.03482 1.75621 D114 -1.85384 -0.00021 0.00000 -0.01074 -0.01069 -1.86453 D115 -0.90487 0.00012 0.00000 0.00120 0.00119 -0.90368 D116 -0.39572 0.00006 0.00000 0.00064 0.00064 -0.39508 D117 -0.00829 0.00002 0.00000 0.00066 0.00065 -0.00764 D118 -1.34793 0.00014 0.00000 0.00260 0.00266 -1.34527 D119 -0.91552 0.00003 0.00000 -0.00154 -0.00155 -0.91707 D120 0.82607 0.00027 0.00000 0.03651 0.03634 0.86241 D121 -2.74917 -0.00010 0.00000 -0.00921 -0.00917 -2.75833 D122 0.43945 -0.00004 0.00000 -0.00189 -0.00195 0.43750 D123 0.94859 -0.00010 0.00000 -0.00245 -0.00249 0.94610 D124 1.33602 -0.00014 0.00000 -0.00243 -0.00248 1.33354 D125 -0.00362 -0.00002 0.00000 -0.00049 -0.00048 -0.00410 D126 0.42880 -0.00013 0.00000 -0.00463 -0.00469 0.42411 D127 2.17038 0.00011 0.00000 0.03342 0.03320 2.20358 D128 -1.40485 -0.00027 0.00000 -0.01230 -0.01230 -1.41716 D129 -0.00780 0.00007 0.00000 0.00199 0.00198 -0.00582 D130 0.50134 0.00001 0.00000 0.00143 0.00144 0.50278 D131 0.88877 -0.00003 0.00000 0.00145 0.00145 0.89022 D132 -0.45087 0.00009 0.00000 0.00339 0.00345 -0.44742 D133 -0.01845 -0.00002 0.00000 -0.00075 -0.00076 -0.01921 D134 1.72313 0.00022 0.00000 0.03730 0.03713 1.76027 D135 -1.85210 -0.00016 0.00000 -0.00842 -0.00837 -1.86048 D136 -1.74719 -0.00007 0.00000 -0.02955 -0.02942 -1.77661 D137 -1.23805 -0.00012 0.00000 -0.03011 -0.02997 -1.26802 D138 -0.85061 -0.00016 0.00000 -0.03009 -0.02996 -0.88057 D139 -2.19025 -0.00005 0.00000 -0.02815 -0.02796 -2.21821 D140 -1.75784 -0.00015 0.00000 -0.03229 -0.03216 -1.79000 D141 -0.01625 0.00008 0.00000 0.00576 0.00573 -0.01053 D142 2.69169 -0.00029 0.00000 -0.03996 -0.03978 2.65192 D143 1.84435 0.00019 0.00000 0.00912 0.00907 1.85342 D144 2.35349 0.00013 0.00000 0.00856 0.00853 2.36202 D145 2.74092 0.00009 0.00000 0.00858 0.00854 2.74946 D146 1.40128 0.00021 0.00000 0.01053 0.01054 1.41182 D147 1.83369 0.00010 0.00000 0.00638 0.00633 1.84003 D148 -2.70790 0.00034 0.00000 0.04443 0.04422 -2.66368 D149 0.00005 -0.00004 0.00000 -0.00129 -0.00128 -0.00124 D150 1.87830 0.00016 0.00000 0.01422 0.01419 1.89249 D151 -1.25822 -0.00011 0.00000 -0.01290 -0.01293 -1.27115 D152 1.94923 0.00026 0.00000 0.01489 0.01484 1.96406 D153 -1.18730 -0.00002 0.00000 -0.01223 -0.01228 -1.19958 D154 2.40475 0.00003 0.00000 0.01897 0.01902 2.42377 D155 -0.73178 -0.00025 0.00000 -0.00814 -0.00810 -0.73988 D156 1.52139 0.00043 0.00000 0.01410 0.01410 1.53548 D157 -1.61514 0.00016 0.00000 -0.01301 -0.01303 -1.62816 D158 2.35713 0.00006 0.00000 0.01595 0.01594 2.37307 D159 -0.77940 -0.00022 0.00000 -0.01116 -0.01118 -0.79058 D160 -2.72995 0.00028 0.00000 0.05187 0.05197 -2.67798 D161 0.41671 0.00001 0.00000 0.02476 0.02485 0.44156 D162 -0.00332 -0.00005 0.00000 0.01221 0.01221 0.00889 D163 -3.13984 -0.00032 0.00000 -0.01491 -0.01491 3.12843 D164 -1.94386 -0.00032 0.00000 -0.01525 -0.01521 -1.95906 D165 1.19125 -0.00003 0.00000 0.01128 0.01134 1.20260 D166 -1.88393 -0.00014 0.00000 -0.01339 -0.01335 -1.89728 D167 1.25118 0.00015 0.00000 0.01315 0.01320 1.26438 D168 -2.41053 0.00000 0.00000 -0.01842 -0.01848 -2.42901 D169 0.72458 0.00029 0.00000 0.00812 0.00807 0.73265 D170 -1.51215 -0.00043 0.00000 -0.01416 -0.01415 -1.52630 D171 1.62296 -0.00014 0.00000 0.01238 0.01240 1.63536 D172 -2.35023 -0.00011 0.00000 -0.01673 -0.01673 -2.36696 D173 0.78488 0.00017 0.00000 0.00981 0.00982 0.79470 D174 0.00324 0.00011 0.00000 -0.01002 -0.01003 -0.00680 D175 3.13835 0.00040 0.00000 0.01651 0.01651 -3.12832 D176 2.74388 -0.00033 0.00000 -0.05584 -0.05596 2.68792 D177 -0.40419 -0.00004 0.00000 -0.02931 -0.02941 -0.43361 D178 -0.00532 -0.00014 0.00000 0.01771 0.01767 0.01235 D179 3.14140 -0.00036 0.00000 -0.00331 -0.00334 3.13807 D180 0.00535 0.00011 0.00000 -0.01852 -0.01848 -0.01313 D181 -3.14026 0.00033 0.00000 0.00300 0.00300 -3.13726 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.064498 0.001800 NO RMS Displacement 0.009569 0.001200 NO Predicted change in Energy=-1.500315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400208 -0.784612 -0.501647 2 6 0 1.282608 -1.368608 0.292028 3 6 0 1.303773 1.339975 0.297455 4 6 0 2.416211 0.741100 -0.492971 5 1 0 3.361280 -1.153502 -0.044649 6 1 0 2.371256 -1.166465 -1.554796 7 1 0 3.380296 1.084396 -0.022329 8 1 0 2.405381 1.135030 -1.542142 9 6 0 0.833182 -0.711084 1.436822 10 1 0 0.334312 -1.270605 2.242807 11 6 0 0.842588 0.685027 1.439504 12 1 0 0.348440 1.248357 2.245612 13 1 0 1.153518 2.426298 0.185391 14 1 0 1.117398 -2.452282 0.178412 15 6 0 -0.281093 -0.701011 -1.033670 16 1 0 0.135374 -1.355438 -1.802588 17 6 0 -0.262666 0.704869 -1.038348 18 1 0 0.178754 1.343407 -1.806896 19 6 0 -1.447971 1.157421 -0.263884 20 6 0 -1.477178 -1.116567 -0.254608 21 8 0 -2.162489 0.031167 0.184894 22 8 0 -1.916008 2.244267 0.032935 23 8 0 -1.973319 -2.188647 0.050217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489967 0.000000 3 C 2.520833 2.708671 0.000000 4 C 1.525820 2.520347 1.490283 0.000000 5 H 1.126316 2.116719 3.250815 2.164178 0.000000 6 H 1.120613 2.153317 3.294327 2.183643 1.805785 7 H 2.164142 3.242892 2.116490 1.126418 2.238091 8 H 2.183502 3.300455 2.153986 1.120739 2.897173 9 C 2.493720 1.394589 2.393001 2.887719 2.963406 10 H 3.469314 2.171269 3.396966 3.983183 3.795880 11 C 2.890343 2.393269 1.394964 2.492769 3.453507 12 H 3.986244 3.396714 2.171721 3.468836 4.482346 13 H 3.512292 3.798598 1.102376 2.212343 4.212137 14 H 2.211155 1.102067 3.798699 3.512173 2.602228 15 C 2.734851 2.155997 2.906770 3.106040 3.801288 16 H 2.673531 2.388250 3.611176 3.363449 3.679348 17 C 3.097983 2.908106 2.154405 2.734068 4.192132 18 H 3.341706 3.602638 2.386205 2.663717 4.412318 19 C 4.317002 3.761107 2.814343 3.893291 5.340162 20 C 3.899403 2.824669 3.751407 4.320442 4.843152 21 O 4.685620 3.720153 3.706834 4.682734 5.654039 22 O 5.299963 4.832302 3.354803 4.615649 6.276992 23 O 4.626403 3.366303 4.821994 5.305322 5.434931 6 7 8 9 10 6 H 0.000000 7 H 2.903962 0.000000 8 H 2.301784 1.806337 0.000000 9 C 3.394529 3.441026 3.841117 0.000000 10 H 4.310658 4.467090 4.939863 1.100703 0.000000 11 C 3.838057 2.955742 3.396327 1.396144 2.174428 12 H 4.936218 3.789800 4.311720 2.174516 2.519003 13 H 4.173617 2.608139 2.493773 3.392913 4.309426 14 H 2.495896 4.203462 4.181868 2.167059 2.504258 15 C 2.742841 4.197172 3.293438 2.710174 3.382080 16 H 2.257495 4.433017 3.379823 3.375783 4.051172 17 C 3.272026 3.800988 2.749058 3.054877 3.876192 18 H 3.342167 3.674458 2.251974 3.894986 4.822588 19 C 4.653321 4.834858 4.059898 3.404023 3.918590 20 C 4.062440 5.337906 4.669229 2.891905 3.089062 21 O 5.001569 5.645768 5.006656 3.330511 3.487639 22 O 5.703913 5.422102 4.731350 4.273528 4.722478 23 O 4.743022 6.275290 5.723238 3.461547 3.312915 11 12 13 14 15 11 C 0.000000 12 H 1.100606 0.000000 13 H 2.168295 2.506034 0.000000 14 H 3.392429 4.308055 4.878718 0.000000 15 C 3.049647 3.866528 3.650243 2.547915 0.000000 16 H 3.895486 4.817995 4.392062 2.468158 1.092225 17 C 2.713251 3.384261 2.542917 3.654133 1.406008 18 H 3.378351 4.057173 2.468203 4.385175 2.233602 19 C 2.893329 3.087545 2.929103 4.450472 2.325499 20 C 3.390732 3.895747 4.434641 2.950164 1.486689 21 O 3.321455 3.468843 4.090544 4.114027 2.358100 22 O 3.466918 3.318961 3.078695 5.592879 3.533448 23 O 4.256459 4.692901 5.576118 3.104588 2.500300 16 17 18 19 20 16 H 0.000000 17 C 2.233241 0.000000 18 H 2.699197 1.092359 0.000000 19 C 3.345004 1.486454 2.249825 0.000000 20 C 2.248027 2.325278 3.347115 2.274194 0.000000 21 O 3.339601 2.357864 3.342248 1.407261 1.407163 22 O 4.531577 2.500187 2.929941 1.219998 3.401537 23 O 2.928090 3.533234 4.533838 3.401590 1.220012 21 22 23 21 O 0.000000 22 O 2.231963 0.000000 23 O 2.231927 4.433318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405004 -0.753870 -0.522220 2 6 0 1.302620 -1.355325 0.279654 3 6 0 1.288935 1.353264 0.295689 4 6 0 2.401430 0.771876 -0.507608 5 1 0 3.375053 -1.112076 -0.075809 6 1 0 2.370961 -1.131989 -1.576564 7 1 0 3.365444 1.125778 -0.044740 8 1 0 2.375548 1.169689 -1.555049 9 6 0 0.855666 -0.708096 1.431263 10 1 0 0.371735 -1.277131 2.239691 11 6 0 0.847109 0.687998 1.439427 12 1 0 0.353432 1.241774 2.252415 13 1 0 1.123637 2.437980 0.189388 14 1 0 1.150314 -2.440595 0.163283 15 6 0 -0.282089 -0.702866 -1.028519 16 1 0 0.135443 -1.348878 -1.803948 17 6 0 -0.281823 0.703142 -1.027761 18 1 0 0.144004 1.350299 -1.797896 19 6 0 -1.465442 1.137340 -0.240319 20 6 0 -1.465258 -1.136853 -0.239842 21 8 0 -2.161089 0.000221 0.210700 22 8 0 -1.944600 2.216892 0.065249 23 8 0 -1.944623 -2.216426 0.065382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609178 0.8587997 0.6518440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8440978249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513303807441E-01 A.U. after 14 cycles Convg = 0.6077D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128619 0.002220856 0.000981018 2 6 -0.000489811 -0.000366881 -0.000714313 3 6 -0.000347484 0.000346406 -0.000589105 4 6 0.000070685 -0.002034327 0.000957821 5 1 0.000175576 -0.000825556 -0.000842456 6 1 -0.000027975 -0.000024813 -0.000487717 7 1 0.000167079 0.000842370 -0.000901260 8 1 0.000004597 0.000008683 -0.000362083 9 6 -0.000842675 0.000560511 0.000388902 10 1 -0.000046160 0.000458742 0.000152631 11 6 -0.000740873 -0.000350622 -0.000060209 12 1 0.000027935 -0.000433862 0.000223665 13 1 0.000265847 0.000114765 0.000397083 14 1 0.000103783 -0.000317926 0.000237659 15 6 0.003537434 -0.003838927 0.000533096 16 1 -0.000100930 -0.000214260 -0.000948589 17 6 0.003874521 0.003669701 0.000854990 18 1 -0.000482337 0.000121397 -0.001029729 19 6 -0.001836882 0.001924490 -0.001101167 20 6 -0.001922379 -0.001992658 -0.001140556 21 8 -0.000530023 0.000043141 0.002058797 22 8 -0.000488414 0.001969605 0.000670527 23 8 -0.000500134 -0.001880835 0.000720995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874521 RMS 0.001252157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003447850 RMS 0.000450767 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03300 0.00774 0.00865 0.00916 0.01118 Eigenvalues --- 0.01221 0.01366 0.01599 0.01799 0.02382 Eigenvalues --- 0.02516 0.02727 0.02802 0.02913 0.03048 Eigenvalues --- 0.03133 0.03751 0.03874 0.04111 0.04286 Eigenvalues --- 0.04820 0.05054 0.05239 0.06334 0.06517 Eigenvalues --- 0.06643 0.07260 0.07781 0.08090 0.08867 Eigenvalues --- 0.09137 0.09302 0.09757 0.10449 0.11522 Eigenvalues --- 0.13416 0.13845 0.15717 0.18663 0.20667 Eigenvalues --- 0.22760 0.24790 0.24994 0.25025 0.25696 Eigenvalues --- 0.26496 0.26878 0.27973 0.28134 0.30874 Eigenvalues --- 0.30884 0.31216 0.31662 0.32930 0.33575 Eigenvalues --- 0.33582 0.34506 0.36472 0.38365 0.42803 Eigenvalues --- 0.43931 0.95587 0.95614 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.32789 -0.31449 -0.24614 -0.24452 -0.15169 R5 D41 D1 D53 D148 1 -0.15020 0.13065 -0.12562 -0.12395 0.12005 RFO step: Lambda0=8.650527208D-05 Lambda=-2.53687005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268060 RMS(Int)= 0.00002622 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81563 0.00053 0.00000 0.00188 0.00189 2.81752 R2 2.88338 0.00006 0.00000 -0.00096 -0.00096 2.88242 R3 2.12843 0.00008 0.00000 0.00048 0.00048 2.12891 R4 2.11765 0.00025 0.00000 0.00157 0.00157 2.11922 R5 5.16812 -0.00009 0.00000 0.01106 0.01106 5.17918 R6 5.05224 0.00028 0.00000 0.00960 0.00960 5.06184 R7 2.63539 0.00077 0.00000 -0.00254 -0.00253 2.63287 R8 2.08260 0.00040 0.00000 0.00055 0.00055 2.08315 R9 4.07424 -0.00059 0.00000 0.02101 0.02101 4.09525 R10 4.51314 0.00004 0.00000 0.01807 0.01808 4.53121 R11 2.81623 0.00046 0.00000 0.00133 0.00132 2.81755 R12 2.63610 0.00059 0.00000 -0.00301 -0.00300 2.63310 R13 2.08319 0.00020 0.00000 -0.00010 -0.00011 2.08308 R14 4.07123 -0.00049 0.00000 0.01691 0.01690 4.08813 R15 4.50927 0.00010 0.00000 0.01768 0.01768 4.52695 R16 2.12862 0.00002 0.00000 0.00027 0.00027 2.12889 R17 2.11789 0.00016 0.00000 0.00128 0.00128 2.11917 R18 5.16664 -0.00010 0.00000 0.00970 0.00969 5.17633 R19 5.03370 0.00028 0.00000 0.01189 0.01189 5.04559 R20 5.18322 -0.00001 0.00000 0.00349 0.00349 5.18671 R21 5.19497 -0.00002 0.00000 0.00398 0.00399 5.19896 R22 2.08003 -0.00010 0.00000 -0.00018 -0.00018 2.07985 R23 2.63833 0.00003 0.00000 0.00384 0.00385 2.64218 R24 5.12149 -0.00011 0.00000 0.00489 0.00488 5.12637 R25 2.07984 -0.00007 0.00000 -0.00009 -0.00009 2.07975 R26 5.12730 -0.00015 0.00000 0.00296 0.00296 5.13026 R27 4.80542 -0.00017 0.00000 0.01611 0.01612 4.82153 R28 4.81486 -0.00023 0.00000 0.01793 0.01794 4.83280 R29 2.06401 0.00054 0.00000 0.00137 0.00137 2.06538 R30 2.65697 0.00345 0.00000 0.00224 0.00222 2.65919 R31 2.80943 0.00279 0.00000 0.00613 0.00613 2.81556 R32 2.06426 0.00040 0.00000 0.00113 0.00113 2.06539 R33 2.80899 0.00278 0.00000 0.00632 0.00632 2.81531 R34 2.65934 0.00259 0.00000 0.00419 0.00420 2.66353 R35 2.30546 0.00211 0.00000 0.00118 0.00118 2.30664 R36 2.65915 0.00263 0.00000 0.00435 0.00436 2.66351 R37 2.30549 0.00204 0.00000 0.00112 0.00112 2.30661 A1 1.97878 0.00019 0.00000 0.00182 0.00181 1.98060 A2 1.87081 0.00001 0.00000 0.00072 0.00073 1.87154 A3 1.92588 -0.00016 0.00000 0.00010 0.00011 1.92599 A4 1.89256 -0.00017 0.00000 0.00219 0.00214 1.89470 A5 1.92447 0.00016 0.00000 -0.00086 -0.00086 1.92361 A6 1.55162 0.00034 0.00000 0.00015 0.00015 1.55177 A7 1.79789 0.00038 0.00000 -0.00025 -0.00025 1.79764 A8 1.86686 -0.00005 0.00000 -0.00425 -0.00422 1.86264 A9 2.75321 -0.00017 0.00000 0.00300 0.00297 2.75618 A10 2.58746 -0.00021 0.00000 -0.00292 -0.00291 2.58455 A11 0.98610 -0.00011 0.00000 -0.00274 -0.00274 0.98336 A12 2.08770 -0.00026 0.00000 0.00181 0.00178 2.08948 A13 2.02967 0.00014 0.00000 0.00096 0.00095 2.03062 A14 2.09432 0.00010 0.00000 0.00121 0.00119 2.09551 A15 2.16826 0.00011 0.00000 -0.00729 -0.00728 2.16098 A16 1.41314 0.00000 0.00000 0.00042 0.00043 1.41356 A17 2.08557 -0.00018 0.00000 0.00175 0.00173 2.08730 A18 2.03066 0.00013 0.00000 0.00051 0.00051 2.03117 A19 2.09536 0.00003 0.00000 0.00041 0.00040 2.09576 A20 2.17341 0.00005 0.00000 -0.00642 -0.00641 2.16700 A21 1.41484 0.00007 0.00000 0.00147 0.00147 1.41630 A22 1.97905 0.00019 0.00000 0.00154 0.00153 1.98058 A23 1.89241 -0.00015 0.00000 0.00232 0.00229 1.89470 A24 1.92415 0.00015 0.00000 -0.00056 -0.00055 1.92359 A25 1.54613 0.00031 0.00000 0.00056 0.00055 1.54669 A26 1.78696 0.00033 0.00000 -0.00001 -0.00001 1.78695 A27 1.87005 0.00000 0.00000 0.00058 0.00059 1.87064 A28 1.92629 -0.00013 0.00000 0.00021 0.00021 1.92650 A29 1.86741 -0.00007 0.00000 -0.00437 -0.00436 1.86306 A30 2.75445 -0.00015 0.00000 0.00201 0.00197 2.75642 A31 2.59849 -0.00018 0.00000 -0.00315 -0.00315 2.59534 A32 0.98920 -0.00007 0.00000 -0.00191 -0.00191 0.98729 A33 2.10305 0.00003 0.00000 0.00173 0.00173 2.10478 A34 2.06108 0.00015 0.00000 0.00155 0.00154 2.06262 A35 2.10594 -0.00016 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-0.00987 0.00001 0.00000 0.00021 0.00021 -0.00966 D109 0.49873 0.00006 0.00000 -0.00058 -0.00058 0.49815 D110 0.88617 0.00007 0.00000 -0.00075 -0.00075 0.88541 D111 -0.45147 -0.00010 0.00000 0.00047 0.00047 -0.45100 D112 -0.02326 0.00001 0.00000 0.00048 0.00048 -0.02278 D113 1.75621 0.00004 0.00000 0.00125 0.00125 1.75746 D114 -1.86453 -0.00010 0.00000 -0.00140 -0.00140 -1.86593 D115 -0.90368 -0.00007 0.00000 0.00123 0.00123 -0.90245 D116 -0.39508 -0.00002 0.00000 0.00044 0.00044 -0.39464 D117 -0.00764 -0.00002 0.00000 0.00026 0.00027 -0.00737 D118 -1.34527 -0.00018 0.00000 0.00148 0.00149 -1.34379 D119 -0.91707 -0.00007 0.00000 0.00150 0.00150 -0.91557 D120 0.86241 -0.00004 0.00000 0.00226 0.00227 0.86467 D121 -2.75833 -0.00018 0.00000 -0.00039 -0.00038 -2.75872 D122 0.43750 0.00013 0.00000 -0.00021 -0.00021 0.43728 D123 0.94610 0.00018 0.00000 -0.00100 -0.00100 0.94510 D124 1.33354 0.00018 0.00000 -0.00117 -0.00118 1.33236 D125 -0.00410 0.00002 0.00000 0.00004 0.00004 -0.00405 D126 0.42411 0.00013 0.00000 0.00006 0.00005 0.42416 D127 2.20358 0.00016 0.00000 0.00083 0.00082 2.20441 D128 -1.41716 0.00002 0.00000 -0.00183 -0.00183 -1.41898 D129 -0.00582 0.00001 0.00000 0.00001 0.00001 -0.00581 D130 0.50278 0.00007 0.00000 -0.00078 -0.00077 0.50200 D131 0.89022 0.00007 0.00000 -0.00095 -0.00095 0.88927 D132 -0.44742 -0.00010 0.00000 0.00027 0.00027 -0.44715 D133 -0.01921 0.00001 0.00000 0.00028 0.00028 -0.01893 D134 1.76027 0.00005 0.00000 0.00105 0.00105 1.76131 D135 -1.86048 -0.00009 0.00000 -0.00160 -0.00160 -1.86208 D136 -1.77661 0.00001 0.00000 0.00190 0.00190 -1.77472 D137 -1.26802 0.00007 0.00000 0.00111 0.00111 -1.26690 D138 -0.88057 0.00007 0.00000 0.00093 0.00093 -0.87964 D139 -2.21821 -0.00010 0.00000 0.00215 0.00216 -2.21605 D140 -1.79000 0.00001 0.00000 0.00217 0.00217 -1.78784 D141 -0.01053 0.00005 0.00000 0.00293 0.00293 -0.00759 D142 2.65192 -0.00009 0.00000 0.00028 0.00029 2.65220 D143 1.85342 0.00009 0.00000 0.00129 0.00128 1.85470 D144 2.36202 0.00015 0.00000 0.00050 0.00050 2.36251 D145 2.74946 0.00015 0.00000 0.00032 0.00032 2.74978 D146 1.41182 -0.00002 0.00000 0.00154 0.00154 1.41336 D147 1.84003 0.00010 0.00000 0.00156 0.00155 1.84158 D148 -2.66368 0.00013 0.00000 0.00232 0.00232 -2.66136 D149 -0.00124 -0.00001 0.00000 -0.00033 -0.00033 -0.00156 D150 1.89249 -0.00031 0.00000 -0.01109 -0.01109 1.88141 D151 -1.27115 -0.00002 0.00000 0.01184 0.01184 -1.25931 D152 1.96406 -0.00029 0.00000 -0.01182 -0.01181 1.95225 D153 -1.19958 0.00001 0.00000 0.01111 0.01111 -1.18847 D154 2.42377 -0.00004 0.00000 -0.01117 -0.01117 2.41260 D155 -0.73988 0.00026 0.00000 0.01176 0.01176 -0.72812 D156 1.53548 -0.00052 0.00000 -0.01143 -0.01142 1.52406 D157 -1.62816 -0.00022 0.00000 0.01150 0.01151 -1.61665 D158 2.37307 -0.00021 0.00000 -0.01346 -0.01344 2.35963 D159 -0.79058 0.00009 0.00000 0.00948 0.00948 -0.78109 D160 -2.67798 -0.00004 0.00000 -0.01221 -0.01221 -2.69019 D161 0.44156 0.00026 0.00000 0.01072 0.01072 0.45228 D162 0.00889 -0.00013 0.00000 -0.01151 -0.01150 -0.00260 D163 3.12843 0.00017 0.00000 0.01143 0.01143 3.13986 D164 -1.95906 0.00028 0.00000 0.01158 0.01157 -1.94749 D165 1.20260 0.00000 0.00000 -0.01006 -0.01006 1.19253 D166 -1.89728 0.00028 0.00000 0.01078 0.01078 -1.88650 D167 1.26438 0.00000 0.00000 -0.01085 -0.01085 1.25353 D168 -2.42901 0.00003 0.00000 0.01071 0.01071 -2.41830 D169 0.73265 -0.00025 0.00000 -0.01093 -0.01092 0.72173 D170 -1.52630 0.00046 0.00000 0.01115 0.01114 -1.51517 D171 1.63536 0.00018 0.00000 -0.01049 -0.01049 1.62486 D172 -2.36696 0.00026 0.00000 0.01329 0.01328 -2.35368 D173 0.79470 -0.00002 0.00000 -0.00834 -0.00835 0.78635 D174 -0.00680 0.00015 0.00000 0.01206 0.01205 0.00525 D175 -3.12832 -0.00014 0.00000 -0.00958 -0.00958 -3.13791 D176 2.68792 0.00001 0.00000 0.00982 0.00982 2.69773 D177 -0.43361 -0.00027 0.00000 -0.01181 -0.01181 -0.44542 D178 0.01235 -0.00022 0.00000 -0.01920 -0.01922 -0.00687 D179 3.13807 0.00000 0.00000 -0.00209 -0.00211 3.13596 D180 -0.01313 0.00021 0.00000 0.01900 0.01902 0.00590 D181 -3.13726 -0.00003 0.00000 0.00085 0.00088 -3.13639 Item Value Threshold Converged? Maximum Force 0.003448 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.013586 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-8.470355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402557 -0.784398 -0.499947 2 6 0 1.287327 -1.371449 0.296678 3 6 0 1.307608 1.341884 0.301165 4 6 0 2.418319 0.740809 -0.491339 5 1 0 3.366028 -1.155476 -0.049189 6 1 0 2.371636 -1.165662 -1.554138 7 1 0 3.384209 1.086774 -0.026038 8 1 0 2.406338 1.134362 -1.541361 9 6 0 0.830727 -0.712178 1.435990 10 1 0 0.330555 -1.269103 2.242833 11 6 0 0.840238 0.685968 1.438193 12 1 0 0.345592 1.247323 2.245309 13 1 0 1.158619 2.428382 0.189674 14 1 0 1.122221 -2.455361 0.182392 15 6 0 -0.283675 -0.701450 -1.037276 16 1 0 0.134850 -1.356054 -1.805958 17 6 0 -0.264839 0.705602 -1.041453 18 1 0 0.176847 1.344111 -1.810725 19 6 0 -1.454006 1.160673 -0.267963 20 6 0 -1.483543 -1.119516 -0.259177 21 8 0 -2.160750 0.031289 0.192084 22 8 0 -1.917836 2.248293 0.035127 23 8 0 -1.975166 -2.192331 0.052671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490965 0.000000 3 C 2.522255 2.713412 0.000000 4 C 1.525313 2.522250 1.490983 0.000000 5 H 1.126569 2.118318 3.255249 2.165536 0.000000 6 H 1.121444 2.154900 3.295769 2.183198 1.803827 7 H 2.165528 3.247140 2.117644 1.126561 2.242443 8 H 2.183162 3.302977 2.155267 1.121416 2.896712 9 C 2.494737 1.393252 2.394663 2.888981 2.971535 10 H 3.471451 2.171038 3.397346 3.984244 3.805309 11 C 2.891229 2.394976 1.393375 2.493279 3.461624 12 H 3.986906 3.397351 2.171200 3.470157 4.490122 13 H 3.513533 3.803516 1.102319 2.213261 4.215893 14 H 2.212908 1.102355 3.803622 3.514155 2.603460 15 C 2.740702 2.167112 2.915273 3.111098 3.808253 16 H 2.678610 2.397815 3.618591 3.367386 3.683338 17 C 3.102955 2.917867 2.163346 2.739197 4.198975 18 H 3.347010 3.612281 2.395560 2.670009 4.418351 19 C 4.325529 3.774303 2.825466 3.901421 5.352116 20 C 3.907946 2.837280 3.763375 4.328883 4.854248 21 O 4.687006 3.723956 3.709321 4.683840 5.657906 22 O 5.305593 4.841901 3.360929 4.620812 6.285855 23 O 4.631643 3.373017 4.830013 5.310552 5.441856 6 7 8 9 10 6 H 0.000000 7 H 2.904111 0.000000 8 H 2.300321 1.804078 0.000000 9 C 3.394247 3.448771 3.841468 0.000000 10 H 4.312041 4.474677 4.940207 1.100607 0.000000 11 C 3.837676 2.962500 3.395802 1.398180 2.174747 12 H 4.935903 3.797102 4.312575 2.174856 2.516472 13 H 4.174858 2.607623 2.495551 3.394692 4.309589 14 H 2.497978 4.207939 4.184064 2.166833 2.505866 15 C 2.744688 4.204012 3.295524 2.712757 3.385059 16 H 2.258953 4.437776 3.381100 3.377728 4.054451 17 C 3.273449 3.806824 2.751169 3.057464 3.878207 18 H 3.343934 3.679470 2.255479 3.898338 4.825334 19 C 4.658500 4.844824 4.065033 3.410430 3.923336 20 C 4.067118 5.349493 4.674947 2.897475 3.094088 21 O 5.002450 5.648734 5.007983 3.324001 3.478964 22 O 5.707926 5.428125 4.735466 4.275676 4.722425 23 O 4.746638 6.283440 5.727600 3.460847 3.311421 11 12 13 14 15 11 C 0.000000 12 H 1.100559 0.000000 13 H 2.167066 2.506302 0.000000 14 H 3.394775 4.309135 4.883884 0.000000 15 C 3.052221 3.868986 3.658069 2.557408 0.000000 16 H 3.897684 4.820243 4.399160 2.477279 1.092951 17 C 2.714816 3.386575 2.551446 3.662433 1.407184 18 H 3.380638 4.060696 2.478128 4.393431 2.234865 19 C 2.898253 3.092345 2.939783 4.462675 2.330026 20 C 3.397174 3.901296 4.446354 2.961329 1.489932 21 O 3.314713 3.460668 4.094419 4.118425 2.360433 22 O 3.466472 3.318125 3.085594 5.602499 3.538575 23 O 4.258025 4.693058 5.584834 3.111241 2.504366 16 17 18 19 20 16 H 0.000000 17 C 2.234870 0.000000 18 H 2.700495 1.092959 0.000000 19 C 3.350196 1.489798 2.252431 0.000000 20 C 2.251150 2.329860 3.351664 2.280398 0.000000 21 O 3.344649 2.360252 3.346506 1.409481 1.409468 22 O 4.538109 2.504260 2.934691 1.220621 3.408425 23 O 2.933604 3.538409 4.539804 3.408379 1.220604 21 22 23 21 O 0.000000 22 O 2.235788 0.000000 23 O 2.235702 4.441028 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408220 -0.753043 -0.520864 2 6 0 1.308288 -1.357866 0.283696 3 6 0 1.293058 1.355459 0.299137 4 6 0 2.404076 0.772193 -0.506140 5 1 0 3.380650 -1.113222 -0.080628 6 1 0 2.372422 -1.130477 -1.576278 7 1 0 3.369667 1.128963 -0.048439 8 1 0 2.377105 1.169734 -1.554379 9 6 0 0.853783 -0.709196 1.429910 10 1 0 0.368530 -1.275856 2.239083 11 6 0 0.844994 0.688934 1.437766 12 1 0 0.350618 1.240521 2.251753 13 1 0 1.128809 2.440342 0.193501 14 1 0 1.156335 -2.443390 0.166503 15 6 0 -0.283784 -0.703259 -1.032803 16 1 0 0.136063 -1.349239 -1.808033 17 6 0 -0.283425 0.703924 -1.031378 18 1 0 0.142631 1.351242 -1.802102 19 6 0 -1.471155 1.140246 -0.244982 20 6 0 -1.470730 -1.140152 -0.245286 21 8 0 -2.158700 -0.000151 0.216986 22 8 0 -1.946335 2.220461 0.066879 23 8 0 -1.945312 -2.220567 0.066720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571996 0.8568986 0.6501588 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4552921177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514118373858E-01 A.U. after 14 cycles Convg = 0.4116D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517098 0.001421310 0.000824911 2 6 0.000451309 0.000278051 0.000158770 3 6 0.000701032 -0.000134266 0.000265525 4 6 -0.000477778 -0.001425574 0.000741083 5 1 -0.000080449 -0.000587084 -0.000582926 6 1 -0.000265155 0.000121652 -0.000099372 7 1 -0.000009168 0.000606313 -0.000616836 8 1 -0.000248824 -0.000135932 -0.000086422 9 6 -0.000009644 0.000343703 -0.000411252 10 1 -0.000313436 0.000382514 -0.000011294 11 6 -0.000087101 -0.000371137 -0.000465347 12 1 -0.000268055 -0.000380296 0.000042973 13 1 0.000248185 0.000014454 0.000227286 14 1 0.000195993 0.000057831 0.000173586 15 6 -0.000255409 -0.000541290 -0.000137996 16 1 0.000100063 0.000123858 0.000037629 17 6 -0.000124846 0.000380518 0.000141957 18 1 -0.000165108 -0.000133213 -0.000095162 19 6 0.000590329 -0.000626847 0.000636801 20 6 0.000692069 0.000581119 0.000613349 21 8 0.000145498 0.000024551 -0.000478370 22 8 -0.000149985 -0.000335439 -0.000440918 23 8 -0.000152422 0.000335204 -0.000437977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425574 RMS 0.000441824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000801817 RMS 0.000120270 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03556 0.00569 0.00857 0.00915 0.01101 Eigenvalues --- 0.01346 0.01365 0.01754 0.01806 0.02386 Eigenvalues --- 0.02500 0.02723 0.02803 0.02909 0.03040 Eigenvalues --- 0.03129 0.03752 0.03788 0.04108 0.04223 Eigenvalues --- 0.04825 0.05041 0.05183 0.06333 0.06512 Eigenvalues --- 0.06647 0.07259 0.07789 0.08110 0.08970 Eigenvalues --- 0.09155 0.09362 0.09770 0.10519 0.11574 Eigenvalues --- 0.13420 0.13835 0.15752 0.18737 0.20706 Eigenvalues --- 0.22771 0.24784 0.25000 0.25037 0.25736 Eigenvalues --- 0.26532 0.26909 0.27998 0.28154 0.30875 Eigenvalues --- 0.30886 0.31228 0.31729 0.33055 0.33575 Eigenvalues --- 0.33582 0.34580 0.36489 0.38413 0.42816 Eigenvalues --- 0.44208 0.95587 0.95643 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33184 -0.31539 -0.25166 -0.24952 -0.15080 R5 D41 D1 R10 D53 1 -0.15055 0.13493 -0.12956 -0.12880 -0.12708 RFO step: Lambda0=3.250041628D-06 Lambda=-5.87286439D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151325 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81752 -0.00021 0.00000 -0.00087 -0.00087 2.81664 R2 2.88242 -0.00070 0.00000 -0.00341 -0.00340 2.87902 R3 2.12891 -0.00011 0.00000 -0.00042 -0.00042 2.12849 R4 2.11922 0.00009 0.00000 0.00062 0.00061 2.11984 R5 5.17918 -0.00016 0.00000 -0.00565 -0.00565 5.17352 R6 5.06184 -0.00012 0.00000 0.00204 0.00205 5.06389 R7 2.63287 -0.00014 0.00000 -0.00008 -0.00008 2.63279 R8 2.08315 0.00000 0.00000 0.00011 0.00011 2.08326 R9 4.09525 -0.00003 0.00000 -0.00489 -0.00489 4.09036 R10 4.53121 0.00002 0.00000 0.00424 0.00424 4.53545 R11 2.81755 -0.00021 0.00000 -0.00094 -0.00095 2.81660 R12 2.63310 -0.00010 0.00000 -0.00007 -0.00007 2.63303 R13 2.08308 0.00000 0.00000 0.00004 0.00004 2.08312 R14 4.08813 0.00005 0.00000 -0.00681 -0.00681 4.08132 R15 4.52695 0.00008 0.00000 0.00506 0.00506 4.53201 R16 2.12889 -0.00008 0.00000 -0.00034 -0.00034 2.12855 R17 2.11917 0.00006 0.00000 0.00057 0.00057 2.11974 R18 5.17633 -0.00013 0.00000 -0.00637 -0.00637 5.16997 R19 5.04559 -0.00007 0.00000 0.00468 0.00469 5.05027 R20 5.18671 -0.00021 0.00000 -0.00999 -0.01000 5.17671 R21 5.19896 -0.00016 0.00000 -0.00918 -0.00919 5.18977 R22 2.07985 -0.00006 0.00000 -0.00023 -0.00023 2.07962 R23 2.64218 -0.00080 0.00000 -0.00286 -0.00286 2.63932 R24 5.12637 -0.00021 0.00000 -0.00561 -0.00561 5.12076 R25 2.07975 -0.00004 0.00000 -0.00013 -0.00013 2.07962 R26 5.13026 -0.00020 0.00000 -0.00697 -0.00696 5.12330 R27 4.82153 0.00010 0.00000 -0.00248 -0.00248 4.81905 R28 4.83280 -0.00002 0.00000 -0.00153 -0.00153 4.83127 R29 2.06538 -0.00008 0.00000 -0.00014 -0.00014 2.06523 R30 2.65919 -0.00052 0.00000 0.00047 0.00047 2.65966 R31 2.81556 -0.00062 0.00000 -0.00167 -0.00167 2.81390 R32 2.06539 -0.00009 0.00000 -0.00012 -0.00012 2.06527 R33 2.81531 -0.00059 0.00000 -0.00144 -0.00144 2.81387 R34 2.66353 -0.00055 0.00000 -0.00118 -0.00118 2.66235 R35 2.30664 -0.00035 0.00000 -0.00023 -0.00023 2.30641 R36 2.66351 -0.00051 0.00000 -0.00104 -0.00104 2.66247 R37 2.30661 -0.00035 0.00000 -0.00023 -0.00023 2.30637 A1 1.98060 -0.00001 0.00000 0.00016 0.00016 1.98076 A2 1.87154 -0.00008 0.00000 0.00204 0.00205 1.87359 A3 1.92599 0.00004 0.00000 -0.00097 -0.00097 1.92502 A4 1.89470 0.00005 0.00000 0.00411 0.00410 1.89880 A5 1.92361 0.00000 0.00000 -0.00145 -0.00145 1.92217 A6 1.55177 0.00003 0.00000 0.00028 0.00028 1.55205 A7 1.79764 0.00003 0.00000 -0.00049 -0.00050 1.79714 A8 1.86264 0.00001 0.00000 -0.00397 -0.00397 1.85867 A9 2.75618 -0.00007 0.00000 -0.00011 -0.00016 2.75602 A10 2.58455 -0.00008 0.00000 -0.00451 -0.00452 2.58003 A11 0.98336 -0.00003 0.00000 -0.00274 -0.00274 0.98062 A12 2.08948 0.00010 0.00000 0.00076 0.00076 2.09024 A13 2.03062 -0.00004 0.00000 -0.00102 -0.00102 2.02960 A14 2.09551 -0.00004 0.00000 0.00006 0.00006 2.09557 A15 2.16098 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D179 3.13596 -0.00003 0.00000 -0.00103 -0.00103 3.13492 D180 0.00590 -0.00009 0.00000 -0.00280 -0.00280 0.00310 D181 -3.13639 0.00002 0.00000 0.00095 0.00095 -3.13543 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008771 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-2.785021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402119 -0.783552 -0.498573 2 6 0 1.287322 -1.370510 0.297862 3 6 0 1.307395 1.340786 0.301782 4 6 0 2.417868 0.739857 -0.490221 5 1 0 3.366494 -1.158839 -0.053831 6 1 0 2.368765 -1.163545 -1.553495 7 1 0 3.384547 1.090190 -0.030297 8 1 0 2.404037 1.132112 -1.541028 9 6 0 0.829101 -0.711357 1.436539 10 1 0 0.328327 -1.266532 2.244051 11 6 0 0.838696 0.685277 1.438452 12 1 0 0.344127 1.245253 2.246477 13 1 0 1.160692 2.427714 0.191243 14 1 0 1.124194 -2.454836 0.184111 15 6 0 -0.281206 -0.701542 -1.035318 16 1 0 0.134332 -1.354338 -1.807044 17 6 0 -0.262128 0.705754 -1.039048 18 1 0 0.174845 1.342722 -1.812190 19 6 0 -1.451698 1.159904 -0.267104 20 6 0 -1.481274 -1.118940 -0.258859 21 8 0 -2.160105 0.031160 0.190031 22 8 0 -1.917562 2.247155 0.033684 23 8 0 -1.975035 -2.191403 0.050322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.520279 2.711373 0.000000 4 C 1.523513 2.520487 1.490482 0.000000 5 H 1.126346 2.119304 3.257987 2.166881 0.000000 6 H 1.121770 2.154037 3.292451 2.180803 1.801244 7 H 2.166877 3.249783 2.118405 1.126380 2.249224 8 H 2.180937 3.300255 2.154557 1.121718 2.895951 9 C 2.494846 1.393210 2.393267 2.888357 2.976543 10 H 3.472156 2.172127 3.395451 3.983468 3.810816 11 C 2.890296 2.393422 1.393337 2.493299 3.466616 12 H 3.985810 3.395429 2.172291 3.470640 4.495084 13 H 3.511298 3.801829 1.102339 2.212181 4.217698 14 H 2.211864 1.102412 3.801862 3.512033 2.600795 15 C 2.737710 2.164524 2.912490 3.108016 3.805017 16 H 2.679693 2.400058 3.617585 3.366632 3.682235 17 C 3.099736 2.915304 2.159744 2.735828 4.196935 18 H 3.347743 3.612693 2.398239 2.672489 4.419984 19 C 4.322327 3.771526 2.822932 3.898688 5.351358 20 C 3.905213 2.835198 3.760484 4.325732 4.852266 21 O 4.685277 3.723044 3.708256 4.682183 5.658522 22 O 5.303596 4.840306 3.360614 4.619781 6.287265 23 O 4.630638 3.373146 4.828451 5.308679 5.441413 6 7 8 9 10 6 H 0.000000 7 H 2.903665 0.000000 8 H 2.295962 1.801518 0.000000 9 C 3.393426 3.453619 3.839883 0.000000 10 H 4.312232 4.479651 4.938510 1.100486 0.000000 11 C 3.835491 2.966906 3.395180 1.396668 2.172331 12 H 4.933686 3.801565 4.312913 2.172446 2.511836 13 H 4.171413 2.604530 2.495045 3.393299 4.307471 14 H 2.497131 4.209795 4.180944 2.166882 2.507753 15 C 2.739398 4.202157 3.290678 2.709789 3.383046 16 H 2.256852 4.438068 3.377093 3.378900 4.056688 17 C 3.268108 3.803105 2.746306 3.054098 3.875215 18 H 3.340895 3.679824 2.255477 3.898914 4.825438 19 C 4.652865 4.842541 4.060831 3.406767 3.919436 20 C 4.062126 5.348711 4.669778 2.894534 3.092086 21 O 4.997786 5.649182 5.004003 3.322720 3.477829 22 O 5.703035 5.427248 4.732784 4.273751 4.719717 23 O 4.743134 6.284940 5.723147 3.460536 3.312599 11 12 13 14 15 11 C 0.000000 12 H 1.100490 0.000000 13 H 2.166864 2.507784 0.000000 14 H 3.393403 4.307264 4.882691 0.000000 15 C 3.049095 3.866683 3.657289 2.556598 0.000000 16 H 3.897358 4.820054 4.398918 2.481053 1.092875 17 C 2.711132 3.384270 2.550133 3.661603 1.407431 18 H 3.382248 4.063365 2.482507 4.394079 2.233950 19 C 2.894840 3.090366 2.939729 4.461520 2.329203 20 C 3.393865 3.898488 4.445371 2.961301 1.489051 21 O 3.313492 3.460372 4.095261 4.119082 2.359787 22 O 3.465515 3.318960 3.087568 5.602109 3.537688 23 O 4.256674 4.691718 5.584701 3.113281 2.503469 16 17 18 19 20 16 H 0.000000 17 C 2.234050 0.000000 18 H 2.697369 1.092896 0.000000 19 C 3.347883 1.489036 2.250857 0.000000 20 C 2.249994 2.329060 3.348932 2.279051 0.000000 21 O 3.342508 2.359667 3.343812 1.408856 1.408916 22 O 4.535339 2.503424 2.933158 1.220498 3.406834 23 O 2.932562 3.537556 4.536626 3.406744 1.220480 21 22 23 21 O 0.000000 22 O 2.234704 0.000000 23 O 2.234627 4.438961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407226 -0.752413 -0.520124 2 6 0 1.307893 -1.356943 0.284618 3 6 0 1.292663 1.354349 0.299089 4 6 0 2.403198 0.771028 -0.505887 5 1 0 3.380648 -1.116766 -0.086128 6 1 0 2.368673 -1.128759 -1.576175 7 1 0 3.369612 1.132200 -0.053857 8 1 0 2.374140 1.167098 -1.554951 9 6 0 0.852103 -0.708210 1.430234 10 1 0 0.366405 -1.272977 2.240298 11 6 0 0.843513 0.688412 1.437588 12 1 0 0.349489 1.238772 2.252525 13 1 0 1.130749 2.439682 0.194266 14 1 0 1.157824 -2.442865 0.168139 15 6 0 -0.281983 -0.703425 -1.030819 16 1 0 0.134579 -1.347767 -1.809070 17 6 0 -0.281285 0.704005 -1.029156 18 1 0 0.139886 1.349592 -1.803917 19 6 0 -1.469187 1.139602 -0.244062 20 6 0 -1.468978 -1.139448 -0.244563 21 8 0 -2.158388 -0.000050 0.215360 22 8 0 -1.946264 2.219509 0.065479 23 8 0 -1.945720 -2.219453 0.065080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585634 0.8576139 0.6507499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5933071173 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514533984681E-01 A.U. after 13 cycles Convg = 0.3942D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067899 0.000400189 0.000218174 2 6 -0.000164253 -0.000417717 -0.000781290 3 6 0.000084372 0.000591280 -0.000688694 4 6 0.000041334 -0.000426895 0.000211152 5 1 -0.000003937 -0.000350218 -0.000206982 6 1 -0.000355996 0.000055186 -0.000155468 7 1 0.000059049 0.000353826 -0.000267544 8 1 -0.000359577 -0.000079216 -0.000142082 9 6 -0.000128845 -0.000108850 0.000381173 10 1 -0.000289377 0.000071646 -0.000023517 11 6 -0.000217137 0.000075107 0.000463499 12 1 -0.000253586 -0.000086276 -0.000005107 13 1 0.000185126 0.000081116 0.000241013 14 1 0.000141943 0.000027720 0.000219865 15 6 0.000754466 -0.001438953 0.000030303 16 1 0.000169068 -0.000003347 -0.000012595 17 6 0.000752093 0.001278962 0.000214335 18 1 0.000006164 -0.000005837 -0.000116700 19 6 0.000069444 -0.000005029 0.000380352 20 6 0.000142354 -0.000023429 0.000345796 21 8 -0.000137483 0.000011800 0.000094003 22 8 -0.000205916 0.000195571 -0.000204626 23 8 -0.000221408 -0.000196634 -0.000195059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438953 RMS 0.000361690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000871801 RMS 0.000101288 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03686 0.00304 0.00852 0.00916 0.01091 Eigenvalues --- 0.01322 0.01382 0.01717 0.01801 0.02384 Eigenvalues --- 0.02462 0.02721 0.02803 0.02915 0.03013 Eigenvalues --- 0.03132 0.03606 0.03759 0.04111 0.04208 Eigenvalues --- 0.04821 0.05038 0.05150 0.06330 0.06507 Eigenvalues --- 0.06629 0.07247 0.07794 0.08102 0.09059 Eigenvalues --- 0.09161 0.09398 0.09786 0.10572 0.11580 Eigenvalues --- 0.13426 0.13841 0.15730 0.18735 0.20710 Eigenvalues --- 0.22737 0.24763 0.25000 0.25036 0.25719 Eigenvalues --- 0.26516 0.26899 0.27955 0.28110 0.30875 Eigenvalues --- 0.30886 0.31226 0.31716 0.33081 0.33575 Eigenvalues --- 0.33583 0.34576 0.36513 0.38400 0.42815 Eigenvalues --- 0.44228 0.95587 0.95644 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.32738 -0.31735 -0.24350 -0.24250 -0.15431 R5 D41 D1 D127 D148 1 -0.15203 0.12874 -0.12390 0.12366 0.12361 RFO step: Lambda0=5.192714545D-06 Lambda=-9.00478612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419873 RMS(Int)= 0.00003546 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00012 0.00000 0.00100 0.00100 2.81765 R2 2.87902 0.00039 0.00000 0.00028 0.00030 2.87932 R3 2.12849 0.00003 0.00000 0.00031 0.00031 2.12880 R4 2.11984 0.00007 0.00000 0.00196 0.00197 2.12181 R5 5.17352 -0.00013 0.00000 -0.00964 -0.00963 5.16389 R6 5.06389 -0.00009 0.00000 -0.00529 -0.00529 5.05859 R7 2.63279 0.00047 0.00000 0.00032 0.00033 2.63311 R8 2.08326 -0.00003 0.00000 0.00002 0.00003 2.08329 R9 4.09036 -0.00020 0.00000 0.00047 0.00048 4.09084 R10 4.53545 -0.00013 0.00000 0.00485 0.00485 4.54030 R11 2.81660 0.00015 0.00000 0.00133 0.00133 2.81793 R12 2.63303 0.00054 0.00000 0.00069 0.00070 2.63373 R13 2.08312 -0.00001 0.00000 0.00035 0.00037 2.08348 R14 4.08132 -0.00012 0.00000 0.00059 0.00060 4.08192 R15 4.53201 -0.00008 0.00000 0.00872 0.00872 4.54073 R16 2.12855 0.00005 0.00000 0.00048 0.00048 2.12903 R17 2.11974 0.00004 0.00000 0.00183 0.00183 2.12157 R18 5.16997 -0.00009 0.00000 -0.00878 -0.00878 5.16119 R19 5.05027 -0.00005 0.00000 0.00141 0.00140 5.05168 R20 5.17671 -0.00017 0.00000 -0.02744 -0.02746 5.14925 R21 5.18977 -0.00013 0.00000 -0.02426 -0.02427 5.16549 R22 2.07962 0.00008 0.00000 0.00068 0.00068 2.08029 R23 2.63932 0.00040 0.00000 0.00539 0.00539 2.64471 R24 5.12076 -0.00003 0.00000 -0.01033 -0.01033 5.11043 R25 2.07962 0.00007 0.00000 0.00070 0.00070 2.08032 R26 5.12330 0.00000 0.00000 -0.01174 -0.01174 5.11155 R27 4.81905 0.00007 0.00000 0.01284 0.01284 4.83189 R28 4.83127 -0.00006 0.00000 0.00956 0.00955 4.84082 R29 2.06523 0.00010 0.00000 0.00017 0.00016 2.06540 R30 2.65966 0.00087 0.00000 0.00256 0.00254 2.66220 R31 2.81390 0.00020 0.00000 0.00035 0.00036 2.81425 R32 2.06527 0.00012 0.00000 0.00034 0.00034 2.06561 R33 2.81387 0.00024 0.00000 0.00076 0.00077 2.81464 R34 2.66235 0.00030 0.00000 -0.00004 -0.00005 2.66231 R35 2.30641 0.00020 0.00000 -0.00013 -0.00013 2.30627 R36 2.66247 0.00032 0.00000 0.00000 -0.00001 2.66246 R37 2.30637 0.00021 0.00000 -0.00011 -0.00011 2.30627 A1 1.98076 0.00009 0.00000 0.00184 0.00183 1.98258 A2 1.87359 -0.00005 0.00000 0.00261 0.00264 1.87623 A3 1.92502 -0.00010 0.00000 -0.00401 -0.00401 1.92101 A4 1.89880 0.00001 0.00000 0.00871 0.00861 1.90741 A5 1.92217 0.00003 0.00000 -0.00278 -0.00277 1.91939 A6 1.55205 0.00006 0.00000 0.00062 0.00062 1.55267 A7 1.79714 0.00007 0.00000 0.00079 0.00078 1.79792 A8 1.85867 0.00002 0.00000 -0.00655 -0.00654 1.85213 A9 2.75602 -0.00008 0.00000 0.00067 0.00043 2.75645 A10 2.58003 -0.00008 0.00000 -0.01165 -0.01169 2.56834 A11 0.98062 -0.00007 0.00000 -0.00952 -0.00952 0.97110 A12 2.09024 -0.00004 0.00000 0.00311 0.00308 2.09332 A13 2.02960 0.00008 0.00000 -0.00179 -0.00179 2.02781 A14 2.09557 -0.00004 0.00000 0.00060 0.00061 2.09619 A15 2.15989 -0.00003 0.00000 -0.00580 -0.00580 2.15408 A16 1.41522 0.00007 0.00000 0.00422 0.00422 1.41944 A17 2.08798 -0.00006 0.00000 0.00290 0.00287 2.09085 A18 2.03019 0.00012 0.00000 -0.00158 -0.00157 2.02862 A19 2.09546 -0.00004 0.00000 0.00020 0.00021 2.09567 A20 2.16593 -0.00007 0.00000 -0.00711 -0.00711 2.15882 A21 1.41817 0.00010 0.00000 0.00537 0.00538 1.42355 A22 1.98053 0.00009 0.00000 0.00151 0.00150 1.98203 A23 1.89876 0.00002 0.00000 0.00849 0.00839 1.90715 A24 1.92240 0.00002 0.00000 -0.00253 -0.00252 1.91988 A25 1.54710 0.00003 0.00000 -0.00025 -0.00026 1.54685 A26 1.78665 0.00004 0.00000 0.00002 0.00002 1.78666 A27 1.87239 -0.00004 0.00000 0.00269 0.00271 1.87510 A28 1.92581 -0.00010 0.00000 -0.00379 -0.00379 1.92202 A29 1.85910 0.00002 0.00000 -0.00653 -0.00650 1.85260 A30 2.75578 -0.00005 0.00000 0.00136 0.00116 2.75694 A31 2.59082 -0.00006 0.00000 -0.01045 -0.01047 2.58035 A32 0.98529 -0.00006 0.00000 -0.00819 -0.00819 0.97711 A33 2.10680 0.00001 0.00000 0.00160 0.00162 2.10842 A34 2.06232 0.00002 0.00000 0.00072 0.00071 2.06303 A35 2.10202 -0.00003 0.00000 -0.00240 -0.00240 2.09962 A36 2.07684 -0.00004 0.00000 -0.00277 -0.00277 2.07407 A37 1.57124 0.00007 0.00000 -0.00006 -0.00006 1.57118 A38 2.06195 0.00001 0.00000 0.00100 0.00099 2.06294 A39 2.10688 0.00001 0.00000 0.00164 0.00166 2.10854 A40 2.10221 -0.00002 0.00000 -0.00251 -0.00252 2.09969 A41 1.57431 0.00002 0.00000 -0.00048 -0.00049 1.57382 A42 2.07676 -0.00002 0.00000 -0.00151 -0.00151 2.07524 A43 0.95139 0.00012 0.00000 0.00318 0.00318 0.95457 A44 0.85945 0.00006 0.00000 0.00000 -0.00001 0.85945 A45 1.58798 -0.00005 0.00000 -0.00033 -0.00033 1.58766 A46 2.31759 0.00007 0.00000 0.00080 0.00080 2.31839 A47 0.88070 0.00004 0.00000 0.00351 0.00351 0.88420 A48 1.87637 0.00001 0.00000 0.00028 0.00027 1.87664 A49 1.74794 0.00003 0.00000 -0.00090 -0.00090 1.74703 A50 1.34444 0.00014 0.00000 0.00513 0.00513 1.34957 A51 0.97978 0.00006 0.00000 0.00178 0.00177 0.98155 A52 0.92464 -0.00003 0.00000 0.00015 0.00015 0.92479 A53 1.72644 -0.00003 0.00000 -0.00019 -0.00018 1.72626 A54 2.55166 0.00009 0.00000 0.00204 0.00203 2.55369 A55 0.84622 0.00008 0.00000 0.00055 0.00055 0.84677 A56 2.07851 0.00012 0.00000 0.00386 0.00385 2.08236 A57 1.57128 -0.00005 0.00000 -0.00047 -0.00047 1.57081 A58 1.42381 -0.00005 0.00000 -0.00232 -0.00232 1.42149 A59 1.28508 0.00003 0.00000 0.00200 0.00200 1.28709 A60 2.31793 0.00000 0.00000 -0.00098 -0.00098 2.31695 A61 1.57288 0.00003 0.00000 0.00040 0.00040 1.57328 A62 2.20215 -0.00003 0.00000 0.00039 0.00039 2.20254 A63 2.10275 0.00005 0.00000 -0.00106 -0.00106 2.10168 A64 1.86773 -0.00003 0.00000 -0.00035 -0.00035 1.86738 A65 0.87931 0.00003 0.00000 0.00315 0.00315 0.88246 A66 1.87780 0.00004 0.00000 0.00152 0.00152 1.87932 A67 1.74065 0.00004 0.00000 -0.00032 -0.00032 1.74033 A68 0.95087 0.00012 0.00000 0.00330 0.00330 0.95417 A69 0.86090 0.00007 0.00000 -0.00016 -0.00016 0.86074 A70 1.59601 -0.00004 0.00000 -0.00003 -0.00003 1.59598 A71 2.31147 0.00008 0.00000 0.00126 0.00126 2.31273 A72 1.34284 0.00014 0.00000 0.00505 0.00504 1.34788 A73 0.97845 0.00006 0.00000 0.00146 0.00145 0.97990 A74 1.74049 -0.00003 0.00000 -0.00043 -0.00043 1.74006 A75 0.91732 -0.00001 0.00000 0.00317 0.00317 0.92049 A76 2.53744 0.00010 0.00000 0.00278 0.00277 2.54021 A77 0.84690 0.00009 0.00000 0.00049 0.00048 0.84738 A78 1.56633 -0.00004 0.00000 0.00101 0.00102 1.56734 A79 2.08119 0.00012 0.00000 0.00609 0.00608 2.08726 A80 1.42320 -0.00005 0.00000 -0.00242 -0.00242 1.42078 A81 2.32056 0.00002 0.00000 -0.00007 -0.00007 2.32048 A82 1.29185 0.00002 0.00000 0.00339 0.00341 1.29526 A83 1.56047 0.00004 0.00000 0.00144 0.00144 1.56192 A84 2.20194 -0.00003 0.00000 -0.00008 -0.00009 2.20184 A85 1.86791 -0.00004 0.00000 -0.00063 -0.00063 1.86728 A86 2.10412 0.00004 0.00000 -0.00229 -0.00230 2.10183 A87 1.90240 -0.00007 0.00000 0.00041 0.00041 1.90281 A88 2.35237 -0.00001 0.00000 -0.00014 -0.00015 2.35222 A89 2.02842 0.00007 0.00000 -0.00028 -0.00029 2.02813 A90 1.90247 -0.00006 0.00000 0.00040 0.00040 1.90287 A91 2.35246 0.00000 0.00000 -0.00009 -0.00010 2.35236 A92 2.02825 0.00006 0.00000 -0.00033 -0.00034 2.02791 A93 1.88426 0.00020 0.00000 0.00018 0.00017 1.88443 D1 -0.56597 0.00009 0.00000 0.00983 0.00986 -0.55611 D2 2.96227 0.00009 0.00000 0.00451 0.00453 2.96680 D3 1.53278 0.00012 0.00000 0.02366 0.02364 1.55642 D4 -1.22217 0.00012 0.00000 0.01834 0.01832 -1.20386 D5 -2.73216 0.00006 0.00000 0.01524 0.01525 -2.71691 D6 0.79607 0.00006 0.00000 0.00992 0.00993 0.80600 D7 -0.00990 0.00000 0.00000 -0.00023 -0.00023 -0.01012 D8 2.07282 0.00002 0.00000 0.00998 0.01002 2.08284 D9 -2.17870 0.00005 0.00000 0.00561 0.00561 -2.17309 D10 -0.82680 0.00003 0.00000 -0.00280 -0.00280 -0.82959 D11 -1.15731 0.00000 0.00000 -0.00319 -0.00318 -1.16049 D12 -2.09430 0.00000 0.00000 -0.01071 -0.01077 -2.10507 D13 -0.01158 0.00002 0.00000 -0.00050 -0.00052 -0.01211 D14 2.02008 0.00006 0.00000 -0.00487 -0.00494 2.01515 D15 -2.91120 0.00004 0.00000 -0.01328 -0.01334 -2.92454 D16 3.04147 0.00001 0.00000 -0.01367 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-1.98976 0.00005 0.00000 -0.00034 -0.00034 -1.99011 D36 0.96534 0.00006 0.00000 0.04175 0.04173 1.00707 D37 -0.12729 0.00004 0.00000 0.04290 0.04289 -0.08440 D38 2.52448 0.00003 0.00000 0.04149 0.04147 2.56595 D39 0.52611 0.00010 0.00000 0.04197 0.04195 0.56806 D40 -2.70895 -0.00015 0.00000 -0.01131 -0.01132 -2.72027 D41 0.59809 -0.00011 0.00000 -0.01057 -0.01059 0.58750 D42 0.03130 -0.00012 0.00000 -0.00629 -0.00629 0.02501 D43 -2.94485 -0.00008 0.00000 -0.00555 -0.00555 -2.95040 D44 1.77446 -0.00007 0.00000 -0.00402 -0.00402 1.77044 D45 -1.20168 -0.00004 0.00000 -0.00329 -0.00329 -1.20497 D46 2.00640 -0.00004 0.00000 -0.00254 -0.00253 2.00387 D47 0.58112 -0.00011 0.00000 -0.00959 -0.00961 0.57152 D48 -1.51661 -0.00015 0.00000 -0.02297 -0.02294 -1.53955 D49 2.74808 -0.00010 0.00000 -0.01474 -0.01476 2.73332 D50 -2.95194 -0.00007 0.00000 -0.00549 -0.00551 -2.95745 D51 1.23351 -0.00012 0.00000 -0.01888 -0.01884 1.21467 D52 -0.78499 -0.00006 0.00000 -0.01065 -0.01066 -0.79564 D53 -0.60143 0.00013 0.00000 0.01035 0.01037 -0.59107 D54 2.70631 0.00016 0.00000 0.00971 0.00972 2.71604 D55 2.94638 0.00006 0.00000 0.00647 0.00648 2.95286 D56 -0.02906 0.00009 0.00000 0.00583 0.00584 -0.02322 D57 1.19490 0.00001 0.00000 0.00385 0.00385 1.19875 D58 -1.78054 0.00003 0.00000 0.00322 0.00321 -1.77733 D59 1.55591 -0.00002 0.00000 0.00058 0.00058 1.55649 D60 2.64926 0.00001 0.00000 -0.00067 -0.00068 2.64858 D61 0.00862 -0.00001 0.00000 -0.00083 -0.00083 0.00779 D62 2.01272 -0.00007 0.00000 -0.00120 -0.00120 2.01152 D63 -0.93864 -0.00006 0.00000 -0.03820 -0.03820 -0.97684 D64 0.15471 -0.00003 0.00000 -0.03944 -0.03945 0.11526 D65 -2.48594 -0.00004 0.00000 -0.03960 -0.03960 -2.52554 D66 -0.48184 -0.00010 0.00000 -0.03997 -0.03997 -0.52180 D67 0.96107 0.00005 0.00000 0.00178 0.00177 0.96284 D68 -0.00115 -0.00001 0.00000 0.00009 0.00009 -0.00107 D69 2.97475 -0.00003 0.00000 0.00113 0.00114 2.97589 D70 0.80444 -0.00002 0.00000 0.00435 0.00435 0.80879 D71 -2.97777 0.00003 0.00000 0.00043 0.00042 -2.97735 D72 -0.00187 0.00000 0.00000 0.00147 0.00147 -0.00039 D73 -2.17218 0.00001 0.00000 0.00469 0.00469 -2.16749 D74 -0.80961 0.00001 0.00000 -0.00397 -0.00397 -0.81358 D75 2.16629 -0.00001 0.00000 -0.00292 -0.00292 2.16337 D76 -0.00402 0.00000 0.00000 0.00029 0.00029 -0.00373 D77 -2.49506 -0.00003 0.00000 -0.00474 -0.00473 -2.49979 D78 -2.35618 -0.00003 0.00000 -0.00489 -0.00489 -2.36106 D79 -1.37949 -0.00006 0.00000 -0.00696 -0.00696 -1.38645 D80 -1.77390 -0.00003 0.00000 -0.00252 -0.00251 -1.77641 D81 2.19657 -0.00001 0.00000 -0.00462 -0.00462 2.19195 D82 0.32557 0.00001 0.00000 -0.00445 -0.00445 0.32113 D83 1.59931 -0.00002 0.00000 -0.00071 -0.00070 1.59860 D84 1.73819 -0.00002 0.00000 -0.00086 -0.00086 1.73733 D85 2.71488 -0.00005 0.00000 -0.00293 -0.00293 2.71194 D86 2.32047 -0.00002 0.00000 0.00151 0.00152 2.32199 D87 0.00775 0.00000 0.00000 -0.00059 -0.00059 0.00716 D88 -1.86325 0.00002 0.00000 -0.00042 -0.00042 -1.86366 D89 -1.59723 0.00003 0.00000 0.00027 0.00027 -1.59696 D90 -1.73835 0.00003 0.00000 0.00032 0.00031 -1.73804 D91 -2.71490 0.00005 0.00000 0.00276 0.00276 -2.71213 D92 0.00774 0.00000 0.00000 -0.00059 -0.00059 0.00715 D93 -2.30233 0.00001 0.00000 -0.00433 -0.00435 -2.30668 D94 1.87972 -0.00003 0.00000 -0.00127 -0.00127 1.87845 D95 2.49486 0.00005 0.00000 0.00424 0.00424 2.49910 D96 2.35373 0.00005 0.00000 0.00430 0.00429 2.35802 D97 1.37719 0.00007 0.00000 0.00674 0.00674 1.38393 D98 -2.18336 0.00002 0.00000 0.00338 0.00339 -2.17997 D99 1.78975 0.00003 0.00000 -0.00035 -0.00037 1.78938 D100 -0.31138 -0.00001 0.00000 0.00271 0.00271 -0.30867 D101 -0.51306 -0.00001 0.00000 -0.00070 -0.00070 -0.51376 D102 -0.00479 0.00000 0.00000 0.00045 0.00045 -0.00434 D103 0.38338 0.00002 0.00000 0.00244 0.00244 0.38582 D104 -0.95529 -0.00012 0.00000 -0.00288 -0.00288 -0.95817 D105 -0.52573 -0.00002 0.00000 0.00073 0.00073 -0.52500 D106 1.26129 -0.00001 0.00000 0.00623 0.00623 1.26752 D107 -2.37028 -0.00006 0.00000 -0.00070 -0.00070 -2.37098 D108 -0.00935 0.00001 0.00000 0.00096 0.00097 -0.00838 D109 0.49892 0.00002 0.00000 0.00212 0.00212 0.50104 D110 0.88710 0.00004 0.00000 0.00411 0.00410 0.89120 D111 -0.45157 -0.00010 0.00000 -0.00122 -0.00122 -0.45279 D112 -0.02202 0.00000 0.00000 0.00240 0.00240 -0.01962 D113 1.76500 0.00001 0.00000 0.00790 0.00790 1.77290 D114 -1.86657 -0.00004 0.00000 0.00096 0.00096 -1.86560 D115 -0.90347 -0.00003 0.00000 -0.00266 -0.00265 -0.90612 D116 -0.39520 -0.00001 0.00000 -0.00151 -0.00150 -0.39670 D117 -0.00702 0.00000 0.00000 0.00048 0.00048 -0.00654 D118 -1.34569 -0.00014 0.00000 -0.00484 -0.00483 -1.35053 D119 -0.91614 -0.00004 0.00000 -0.00123 -0.00122 -0.91736 D120 0.87089 -0.00003 0.00000 0.00428 0.00428 0.87517 D121 -2.76069 -0.00007 0.00000 -0.00266 -0.00265 -2.76334 D122 0.43823 0.00011 0.00000 0.00247 0.00247 0.44070 D123 0.94650 0.00012 0.00000 0.00362 0.00362 0.95013 D124 1.33468 0.00013 0.00000 0.00561 0.00561 1.34029 D125 -0.00399 0.00000 0.00000 0.00029 0.00029 -0.00370 D126 0.42556 0.00009 0.00000 0.00390 0.00390 0.42946 D127 2.21259 0.00011 0.00000 0.00941 0.00940 2.22199 D128 -1.41899 0.00006 0.00000 0.00247 0.00247 -1.41652 D129 -0.00583 0.00002 0.00000 0.00027 0.00027 -0.00556 D130 0.50244 0.00004 0.00000 0.00142 0.00143 0.50387 D131 0.89062 0.00005 0.00000 0.00341 0.00341 0.89403 D132 -0.44805 -0.00008 0.00000 -0.00191 -0.00191 -0.44996 D133 -0.01850 0.00001 0.00000 0.00170 0.00170 -0.01680 D134 1.76853 0.00002 0.00000 0.00721 0.00721 1.77573 D135 -1.86305 -0.00002 0.00000 0.00027 0.00027 -1.86278 D136 -1.77937 0.00002 0.00000 -0.00255 -0.00254 -1.78191 D137 -1.27110 0.00003 0.00000 -0.00139 -0.00139 -1.27249 D138 -0.88292 0.00004 0.00000 0.00060 0.00059 -0.88233 D139 -2.22159 -0.00009 0.00000 -0.00473 -0.00473 -2.22632 D140 -1.79204 0.00000 0.00000 -0.00111 -0.00111 -1.79315 D141 -0.00502 0.00002 0.00000 0.00439 0.00439 -0.00063 D142 2.64660 -0.00003 0.00000 -0.00255 -0.00254 2.64405 D143 1.85542 0.00004 0.00000 -0.00009 -0.00008 1.85533 D144 2.36369 0.00005 0.00000 0.00107 0.00107 2.36475 D145 2.75186 0.00007 0.00000 0.00306 0.00305 2.75491 D146 1.41319 -0.00007 0.00000 -0.00227 -0.00227 1.41093 D147 1.84275 0.00002 0.00000 0.00135 0.00135 1.84409 D148 -2.65341 0.00004 0.00000 0.00685 0.00685 -2.64657 D149 -0.00180 -0.00001 0.00000 -0.00009 -0.00009 -0.00189 D150 1.88286 -0.00005 0.00000 0.00050 0.00050 1.88336 D151 -1.26261 -0.00012 0.00000 -0.00658 -0.00658 -1.26918 D152 1.95380 0.00002 0.00000 0.00070 0.00069 1.95450 D153 -1.19166 -0.00004 0.00000 -0.00638 -0.00638 -1.19804 D154 2.41583 0.00004 0.00000 0.00381 0.00381 2.41964 D155 -0.72963 -0.00003 0.00000 -0.00327 -0.00326 -0.73290 D156 1.52527 -0.00006 0.00000 -0.00030 -0.00030 1.52497 D157 -1.62020 -0.00012 0.00000 -0.00737 -0.00737 -1.62757 D158 2.36138 0.00001 0.00000 -0.00013 -0.00014 2.36124 D159 -0.78408 -0.00005 0.00000 -0.00721 -0.00722 -0.79130 D160 -2.68287 0.00005 0.00000 0.00268 0.00268 -2.68019 D161 0.45485 -0.00001 0.00000 -0.00440 -0.00440 0.45045 D162 -0.00073 0.00001 0.00000 0.00087 0.00087 0.00014 D163 3.13699 -0.00005 0.00000 -0.00621 -0.00621 3.13078 D164 -1.94946 -0.00004 0.00000 -0.00206 -0.00205 -1.95151 D165 1.19523 0.00003 0.00000 0.00468 0.00469 1.19991 D166 -1.88819 0.00006 0.00000 -0.00079 -0.00079 -1.88898 D167 1.25650 0.00012 0.00000 0.00595 0.00595 1.26245 D168 -2.42188 -0.00002 0.00000 -0.00384 -0.00385 -2.42573 D169 0.72280 0.00004 0.00000 0.00290 0.00289 0.72569 D170 -1.51675 0.00005 0.00000 -0.00114 -0.00114 -1.51790 D171 1.62793 0.00012 0.00000 0.00560 0.00560 1.63353 D172 -2.35591 -0.00002 0.00000 -0.00107 -0.00107 -2.35697 D173 0.78878 0.00004 0.00000 0.00567 0.00568 0.79446 D174 0.00377 0.00000 0.00000 -0.00072 -0.00072 0.00305 D175 -3.13473 0.00007 0.00000 0.00602 0.00602 -3.12870 D176 2.68840 -0.00006 0.00000 -0.00648 -0.00647 2.68193 D177 -0.45010 0.00000 0.00000 0.00026 0.00027 -0.44983 D178 -0.00422 0.00000 0.00000 0.00126 0.00126 -0.00296 D179 3.13492 -0.00005 0.00000 -0.00407 -0.00407 3.13085 D180 0.00310 -0.00001 0.00000 -0.00132 -0.00132 0.00178 D181 -3.13543 0.00004 0.00000 0.00428 0.00428 -3.13115 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.024607 0.001800 NO RMS Displacement 0.004200 0.001200 NO Predicted change in Energy=-4.339048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401820 -0.783684 -0.497152 2 6 0 1.289675 -1.372696 0.302462 3 6 0 1.310615 1.343794 0.305837 4 6 0 2.418304 0.739875 -0.489110 5 1 0 3.369169 -1.168529 -0.066852 6 1 0 2.358589 -1.161198 -1.553712 7 1 0 3.388595 1.098890 -0.043066 8 1 0 2.395425 1.129705 -1.541697 9 6 0 0.823440 -0.712143 1.437280 10 1 0 0.315406 -1.264832 2.242446 11 6 0 0.833538 0.687341 1.438925 12 1 0 0.333214 1.245487 2.245176 13 1 0 1.170174 2.431973 0.197579 14 1 0 1.131630 -2.457961 0.190335 15 6 0 -0.276456 -0.702338 -1.033246 16 1 0 0.137656 -1.355098 -1.805891 17 6 0 -0.257312 0.706306 -1.036205 18 1 0 0.175077 1.343762 -1.811769 19 6 0 -1.448090 1.159303 -0.264663 20 6 0 -1.477400 -1.119669 -0.257746 21 8 0 -2.157217 0.030169 0.190311 22 8 0 -1.917431 2.246056 0.032205 23 8 0 -1.974564 -2.192020 0.046104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491035 0.000000 3 C 2.522237 2.716572 0.000000 4 C 1.523669 2.522568 1.491185 0.000000 5 H 1.126511 2.121880 3.269297 2.173580 0.000000 6 H 1.122812 2.152369 3.291072 2.179684 1.797798 7 H 2.173477 3.260919 2.121252 1.126637 2.267627 8 H 2.179947 3.299336 2.153144 1.122688 2.899176 9 C 2.497684 1.393383 2.396743 2.891872 2.991895 10 H 3.477071 2.173563 3.397915 3.987786 3.829831 11 C 2.893409 2.396531 1.393708 2.496310 3.484400 12 H 3.989614 3.397622 2.173939 3.475567 4.515525 13 H 3.512841 3.807990 1.102533 2.211915 4.227188 14 H 2.211159 1.102429 3.807717 3.513307 2.595257 15 C 2.732613 2.164777 2.915235 3.104480 3.800240 16 H 2.676892 2.402625 3.622050 3.365142 3.674471 17 C 3.095421 2.916752 2.160061 2.731184 4.195952 18 H 3.348526 3.618210 2.402853 2.673233 4.422506 19 C 4.318687 3.772003 2.823112 3.895549 5.353869 20 C 3.901096 2.834530 3.762885 4.322956 4.850573 21 O 4.681856 3.723126 3.710097 4.679818 5.660738 22 O 5.302402 4.842925 3.362920 4.619410 6.294230 23 O 4.629392 3.375243 4.833409 5.308461 5.442038 6 7 8 9 10 6 H 0.000000 7 H 2.907054 0.000000 8 H 2.291231 1.798118 0.000000 9 C 3.391809 3.471495 3.838989 0.000000 10 H 4.312327 4.500582 4.937614 1.100844 0.000000 11 C 3.833895 2.982279 3.394007 1.399521 2.173726 12 H 4.932122 3.820065 4.313528 2.173783 2.510384 13 H 4.170160 2.599310 2.494439 3.397432 4.310276 14 H 2.495741 4.218952 4.179528 2.167425 2.510167 15 C 2.724867 4.202080 3.279307 2.704323 3.375924 16 H 2.243599 4.438267 3.367724 3.376662 4.053243 17 C 3.255507 3.799090 2.733461 3.049286 3.868196 18 H 3.333038 3.676270 2.246932 3.899158 4.822978 19 C 4.640817 4.842135 4.050223 3.399819 3.907934 20 C 4.049206 5.352196 4.659077 2.886704 3.079965 21 O 4.985326 5.652668 4.993534 3.315159 3.464412 22 O 5.692878 5.429140 4.724842 4.270544 4.711375 23 O 4.732676 6.292973 5.714173 3.457490 3.305686 11 12 13 14 15 11 C 0.000000 12 H 1.100860 0.000000 13 H 2.167488 2.510160 0.000000 14 H 3.397169 4.309915 4.890091 0.000000 15 C 3.045475 3.861835 3.664911 2.561652 0.000000 16 H 3.896747 4.817928 4.407028 2.487811 1.092961 17 C 2.704918 3.377410 2.556926 3.666898 1.408777 18 H 3.381045 4.061215 2.492368 4.401875 2.235287 19 C 2.886310 3.078922 2.947654 4.466159 2.330055 20 C 3.388866 3.890618 4.453216 2.966283 1.489239 21 O 3.306891 3.449887 4.103687 4.123991 2.360280 22 O 3.460676 3.311159 3.097615 5.607989 3.538504 23 O 4.256302 4.688093 5.594072 3.120892 2.503542 16 17 18 19 20 16 H 0.000000 17 C 2.235576 0.000000 18 H 2.699126 1.093074 0.000000 19 C 3.348460 1.489441 2.249941 0.000000 20 C 2.249575 2.329978 3.348756 2.279171 0.000000 21 O 3.342189 2.360326 3.342671 1.408832 1.408912 22 O 4.535448 2.503662 2.931376 1.220427 3.406729 23 O 2.931176 3.538451 4.535902 3.406629 1.220423 21 22 23 21 O 0.000000 22 O 2.234424 0.000000 23 O 2.234342 4.438466 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405733 -0.754550 -0.517664 2 6 0 1.308264 -1.359703 0.290131 3 6 0 1.295838 1.356814 0.302063 4 6 0 2.403560 0.769064 -0.504866 5 1 0 3.381630 -1.128781 -0.097422 6 1 0 2.357498 -1.129283 -1.574997 7 1 0 3.373397 1.138620 -0.066512 8 1 0 2.366277 1.161852 -1.555941 9 6 0 0.844329 -0.708475 1.431264 10 1 0 0.350503 -1.269882 2.239234 11 6 0 0.837236 0.691014 1.437324 12 1 0 0.337474 1.240445 2.249885 13 1 0 1.141047 2.443512 0.198592 14 1 0 1.162555 -2.446479 0.175952 15 6 0 -0.278125 -0.704547 -1.029111 16 1 0 0.136905 -1.349750 -1.807588 17 6 0 -0.276328 0.704228 -1.027708 18 1 0 0.141091 1.349372 -1.805116 19 6 0 -1.465487 1.140118 -0.243913 20 6 0 -1.466715 -1.139053 -0.244068 21 8 0 -2.156494 0.000923 0.213854 22 8 0 -1.945421 2.220077 0.060710 23 8 0 -1.947862 -2.218388 0.060836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579452 0.8585987 0.6510134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6088239347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514765784354E-01 A.U. after 13 cycles Convg = 0.7450D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071599 0.000153274 -0.000188633 2 6 -0.000098452 0.000868566 -0.000010077 3 6 0.000114341 -0.000818128 0.000148942 4 6 -0.000035524 -0.000133768 -0.000041025 5 1 -0.000261059 0.000520088 0.000277539 6 1 -0.000325801 0.000263960 0.000064766 7 1 -0.000283569 -0.000507647 0.000183447 8 1 -0.000372982 -0.000286405 0.000060778 9 6 0.000427826 0.002245364 -0.000275329 10 1 -0.000016712 0.000137377 -0.000301571 11 6 0.000443055 -0.002166528 -0.000226367 12 1 -0.000029339 -0.000148447 -0.000331641 13 1 0.000016864 -0.000150881 0.000194690 14 1 -0.000003385 0.000103474 0.000236489 15 6 0.000217399 0.000088272 0.000040374 16 1 0.000220036 0.000102087 0.000123715 17 6 -0.000078086 -0.000097289 0.000046927 18 1 0.000216195 -0.000124596 0.000157371 19 6 0.000021749 -0.000306408 -0.000223991 20 6 0.000013878 0.000243453 -0.000270632 21 8 0.000137412 0.000010219 0.000279350 22 8 -0.000123330 0.000369801 0.000017491 23 8 -0.000128920 -0.000365836 0.000037387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245364 RMS 0.000454807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002362357 RMS 0.000191271 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03604 0.00202 0.00840 0.00916 0.01056 Eigenvalues --- 0.01169 0.01349 0.01547 0.01801 0.02387 Eigenvalues --- 0.02459 0.02712 0.02804 0.02911 0.02974 Eigenvalues --- 0.03135 0.03525 0.03761 0.04118 0.04222 Eigenvalues --- 0.04818 0.05025 0.05127 0.06324 0.06487 Eigenvalues --- 0.06620 0.07233 0.07807 0.08119 0.09147 Eigenvalues --- 0.09287 0.09482 0.09856 0.10738 0.11632 Eigenvalues --- 0.13442 0.13834 0.15728 0.18786 0.20724 Eigenvalues --- 0.22678 0.24744 0.24998 0.25033 0.25710 Eigenvalues --- 0.26503 0.26892 0.27928 0.28079 0.30876 Eigenvalues --- 0.30889 0.31225 0.31710 0.33089 0.33576 Eigenvalues --- 0.33586 0.34639 0.36594 0.38433 0.42815 Eigenvalues --- 0.44192 0.95587 0.95644 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33442 -0.32118 -0.24764 -0.24602 -0.16068 R5 D41 D1 D53 D127 1 -0.15967 0.12791 -0.12338 -0.12122 0.12094 RFO step: Lambda0=3.838202858D-07 Lambda=-4.69264023D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158307 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 -0.00042 0.00000 -0.00207 -0.00207 2.81558 R2 2.87932 -0.00136 0.00000 -0.00523 -0.00522 2.87409 R3 2.12880 -0.00030 0.00000 -0.00116 -0.00116 2.12764 R4 2.12181 -0.00003 0.00000 -0.00025 -0.00024 2.12156 R5 5.16389 -0.00011 0.00000 -0.00446 -0.00446 5.15943 R6 5.05859 -0.00005 0.00000 -0.00379 -0.00379 5.05480 R7 2.63311 -0.00041 0.00000 -0.00209 -0.00209 2.63102 R8 2.08329 0.00007 0.00000 -0.00023 -0.00023 2.08306 R9 4.09084 -0.00009 0.00000 -0.00074 -0.00074 4.09009 R10 4.54030 0.00001 0.00000 0.00128 0.00128 4.54158 R11 2.81793 -0.00045 0.00000 -0.00222 -0.00222 2.81571 R12 2.63373 -0.00044 0.00000 -0.00221 -0.00221 2.63151 R13 2.08348 0.00002 0.00000 -0.00034 -0.00034 2.08314 R14 4.08192 -0.00001 0.00000 0.00257 0.00256 4.08449 R15 4.54073 0.00004 0.00000 0.00418 0.00417 4.54491 R16 2.12903 -0.00033 0.00000 -0.00123 -0.00123 2.12781 R17 2.12157 -0.00004 0.00000 -0.00025 -0.00024 2.12133 R18 5.16119 -0.00009 0.00000 -0.00306 -0.00306 5.15813 R19 5.05168 -0.00006 0.00000 -0.00142 -0.00142 5.05026 R20 5.14925 -0.00024 0.00000 -0.01234 -0.01234 5.13691 R21 5.16549 -0.00024 0.00000 -0.01126 -0.01126 5.15423 R22 2.08029 -0.00028 0.00000 -0.00092 -0.00092 2.07938 R23 2.64471 -0.00236 0.00000 -0.00713 -0.00713 2.63758 R24 5.11043 -0.00012 0.00000 -0.00021 -0.00021 5.11022 R25 2.08032 -0.00030 0.00000 -0.00101 -0.00101 2.07931 R26 5.11155 -0.00010 0.00000 0.00055 0.00055 5.11210 R27 4.83189 -0.00017 0.00000 0.00405 0.00406 4.83595 R28 4.84082 -0.00020 0.00000 0.00064 0.00064 4.84146 R29 2.06540 -0.00010 0.00000 -0.00042 -0.00042 2.06498 R30 2.66220 -0.00061 0.00000 -0.00135 -0.00135 2.66085 R31 2.81425 0.00003 0.00000 -0.00027 -0.00027 2.81399 R32 2.06561 -0.00014 0.00000 -0.00055 -0.00055 2.06506 R33 2.81464 0.00002 0.00000 -0.00034 -0.00034 2.81430 R34 2.66231 -0.00002 0.00000 -0.00006 -0.00006 2.66225 R35 2.30627 0.00038 0.00000 0.00036 0.00036 2.30663 R36 2.66246 -0.00001 0.00000 -0.00008 -0.00007 2.66238 R37 2.30627 0.00038 0.00000 0.00036 0.00036 2.30663 A1 1.98258 -0.00011 0.00000 -0.00035 -0.00035 1.98223 A2 1.87623 0.00009 0.00000 0.00106 0.00107 1.87729 A3 1.92101 0.00011 0.00000 -0.00036 -0.00036 1.92065 A4 1.90741 -0.00017 0.00000 0.00022 0.00021 1.90762 A5 1.91939 -0.00003 0.00000 -0.00159 -0.00159 1.91781 A6 1.55267 0.00008 0.00000 0.00078 0.00078 1.55345 A7 1.79792 0.00009 0.00000 0.00083 0.00083 1.79876 A8 1.85213 0.00012 0.00000 0.00121 0.00121 1.85334 A9 2.75645 0.00007 0.00000 0.00087 0.00086 2.75731 A10 2.56834 0.00008 0.00000 -0.00164 -0.00164 2.56670 A11 0.97110 -0.00004 0.00000 -0.00398 -0.00398 0.96712 A12 2.09332 -0.00001 0.00000 0.00124 0.00124 2.09456 A13 2.02781 -0.00003 0.00000 -0.00038 -0.00038 2.02743 A14 2.09619 0.00000 0.00000 -0.00104 -0.00105 2.09514 A15 2.15408 0.00008 0.00000 0.00059 0.00059 2.15468 A16 1.41944 -0.00004 0.00000 0.00127 0.00127 1.42071 A17 2.09085 0.00002 0.00000 0.00149 0.00149 2.09234 A18 2.02862 -0.00003 0.00000 -0.00017 -0.00016 2.02845 A19 2.09567 -0.00001 0.00000 -0.00101 -0.00101 2.09466 A20 2.15882 0.00005 0.00000 -0.00076 -0.00077 2.15805 A21 1.42355 -0.00004 0.00000 0.00146 0.00146 1.42501 A22 1.98203 -0.00010 0.00000 -0.00024 -0.00025 1.98178 A23 1.90715 -0.00015 0.00000 0.00048 0.00047 1.90762 A24 1.91988 -0.00006 0.00000 -0.00183 -0.00183 1.91805 A25 1.54685 0.00006 0.00000 -0.00006 -0.00006 1.54679 A26 1.78666 0.00006 0.00000 0.00002 0.00002 1.78668 A27 1.87510 0.00008 0.00000 0.00094 0.00094 1.87604 A28 1.92202 0.00013 0.00000 -0.00033 -0.00033 1.92169 A29 1.85260 0.00012 0.00000 0.00117 0.00117 1.85377 A30 2.75694 0.00008 0.00000 0.00167 0.00167 2.75861 A31 2.58035 0.00009 0.00000 -0.00112 -0.00112 2.57923 A32 0.97711 -0.00004 0.00000 -0.00391 -0.00391 0.97320 A33 2.10842 -0.00008 0.00000 -0.00001 -0.00001 2.10841 A34 2.06303 0.00013 0.00000 0.00022 0.00022 2.06325 A35 2.09962 -0.00004 0.00000 -0.00037 -0.00037 2.09925 A36 2.07407 -0.00014 0.00000 -0.00175 -0.00175 2.07232 A37 1.57118 0.00019 0.00000 0.00118 0.00118 1.57236 A38 2.06294 0.00010 0.00000 0.00007 0.00007 2.06301 A39 2.10854 -0.00007 0.00000 0.00004 0.00004 2.10857 A40 2.09969 -0.00003 0.00000 -0.00027 -0.00027 2.09942 A41 1.57382 0.00015 0.00000 -0.00005 -0.00005 1.57377 A42 2.07524 -0.00014 0.00000 -0.00140 -0.00140 2.07384 A43 0.95457 -0.00014 0.00000 0.00006 0.00006 0.95463 A44 0.85945 -0.00005 0.00000 -0.00013 -0.00013 0.85931 A45 1.58766 -0.00007 0.00000 -0.00029 -0.00028 1.58737 A46 2.31839 -0.00001 0.00000 0.00018 0.00018 2.31858 A47 0.88420 -0.00001 0.00000 0.00135 0.00135 0.88556 A48 1.87664 -0.00021 0.00000 -0.00111 -0.00111 1.87554 A49 1.74703 0.00006 0.00000 -0.00007 -0.00007 1.74697 A50 1.34957 -0.00010 0.00000 0.00089 0.00089 1.35046 A51 0.98155 0.00002 0.00000 0.00129 0.00129 0.98284 A52 0.92479 0.00004 0.00000 -0.00023 -0.00022 0.92457 A53 1.72626 -0.00008 0.00000 -0.00053 -0.00053 1.72573 A54 2.55369 0.00001 0.00000 0.00081 0.00081 2.55450 A55 0.84677 -0.00004 0.00000 -0.00075 -0.00075 0.84602 A56 2.08236 -0.00001 0.00000 0.00066 0.00066 2.08302 A57 1.57081 -0.00018 0.00000 -0.00089 -0.00089 1.56992 A58 1.42149 0.00017 0.00000 0.00036 0.00036 1.42186 A59 1.28709 0.00007 0.00000 0.00151 0.00151 1.28860 A60 2.31695 -0.00017 0.00000 -0.00128 -0.00128 2.31567 A61 1.57328 -0.00001 0.00000 -0.00039 -0.00039 1.57289 A62 2.20254 0.00003 0.00000 -0.00002 -0.00002 2.20252 A63 2.10168 -0.00007 0.00000 -0.00022 -0.00022 2.10146 A64 1.86738 0.00007 0.00000 0.00020 0.00019 1.86758 A65 0.88246 -0.00002 0.00000 0.00101 0.00100 0.88346 A66 1.87932 -0.00020 0.00000 -0.00086 -0.00086 1.87846 A67 1.74033 0.00007 0.00000 0.00013 0.00013 1.74046 A68 0.95417 -0.00014 0.00000 -0.00014 -0.00014 0.95403 A69 0.86074 -0.00007 0.00000 -0.00054 -0.00054 0.86020 A70 1.59598 -0.00007 0.00000 -0.00044 -0.00044 1.59555 A71 2.31273 -0.00001 0.00000 0.00014 0.00014 2.31286 A72 1.34788 -0.00011 0.00000 0.00057 0.00056 1.34845 A73 0.97990 0.00001 0.00000 0.00082 0.00082 0.98072 A74 1.74006 -0.00009 0.00000 -0.00086 -0.00086 1.73920 A75 0.92049 0.00003 0.00000 0.00041 0.00041 0.92090 A76 2.54021 0.00001 0.00000 0.00100 0.00100 2.54121 A77 0.84738 -0.00006 0.00000 -0.00114 -0.00114 0.84624 A78 1.56734 -0.00016 0.00000 -0.00024 -0.00024 1.56711 A79 2.08726 -0.00003 0.00000 0.00056 0.00056 2.08783 A80 1.42078 0.00017 0.00000 0.00020 0.00020 1.42098 A81 2.32048 -0.00018 0.00000 -0.00141 -0.00141 2.31907 A82 1.29526 0.00007 0.00000 0.00146 0.00146 1.29672 A83 1.56192 0.00001 0.00000 0.00025 0.00025 1.56217 A84 2.20184 0.00003 0.00000 -0.00015 -0.00015 2.20169 A85 1.86728 0.00006 0.00000 0.00012 0.00012 1.86740 A86 2.10183 -0.00005 0.00000 -0.00024 -0.00024 2.10159 A87 1.90281 0.00002 0.00000 0.00004 0.00004 1.90284 A88 2.35222 -0.00009 0.00000 -0.00031 -0.00031 2.35191 A89 2.02813 0.00007 0.00000 0.00030 0.00030 2.02843 A90 1.90287 0.00001 0.00000 -0.00002 -0.00003 1.90284 A91 2.35236 -0.00007 0.00000 -0.00026 -0.00026 2.35209 A92 2.02791 0.00007 0.00000 0.00033 0.00033 2.02824 A93 1.88443 -0.00015 0.00000 -0.00036 -0.00036 1.88407 D1 -0.55611 0.00005 0.00000 0.00180 0.00180 -0.55431 D2 2.96680 0.00016 0.00000 0.00255 0.00256 2.96936 D3 1.55642 -0.00016 0.00000 0.00259 0.00258 1.55900 D4 -1.20386 -0.00005 0.00000 0.00335 0.00334 -1.20052 D5 -2.71691 0.00008 0.00000 0.00442 0.00442 -2.71249 D6 0.80600 0.00019 0.00000 0.00518 0.00517 0.81118 D7 -0.01012 0.00001 0.00000 0.00044 0.00044 -0.00968 D8 2.08284 -0.00006 0.00000 0.00182 0.00181 2.08465 D9 -2.17309 -0.00004 0.00000 0.00246 0.00246 -2.17063 D10 -0.82959 -0.00008 0.00000 -0.00170 -0.00170 -0.83129 D11 -1.16049 -0.00006 0.00000 -0.00175 -0.00175 -1.16224 D12 -2.10507 0.00009 0.00000 -0.00084 -0.00083 -2.10590 D13 -0.01211 0.00001 0.00000 0.00054 0.00054 -0.01157 D14 2.01515 0.00004 0.00000 0.00119 0.00119 2.01633 D15 -2.92454 -0.00001 0.00000 -0.00297 -0.00297 -2.92751 D16 3.02774 0.00001 0.00000 -0.00303 -0.00302 3.02472 D17 2.15155 0.00006 0.00000 -0.00151 -0.00151 2.15004 D18 -2.03867 -0.00002 0.00000 -0.00014 -0.00014 -2.03881 D19 -0.01142 0.00001 0.00000 0.00051 0.00051 -0.01090 D20 1.33208 -0.00004 0.00000 -0.00365 -0.00365 1.32844 D21 1.00118 -0.00002 0.00000 -0.00370 -0.00370 0.99748 D22 0.81546 0.00009 0.00000 0.00225 0.00225 0.81770 D23 2.90842 0.00002 0.00000 0.00362 0.00362 2.91204 D24 -1.34751 0.00005 0.00000 0.00427 0.00427 -1.34324 D25 -0.00401 0.00000 0.00000 0.00011 0.00011 -0.00390 D26 -0.33491 0.00002 0.00000 0.00006 0.00006 -0.33486 D27 1.14212 0.00007 0.00000 0.00256 0.00256 1.14468 D28 -3.04810 0.00000 0.00000 0.00393 0.00393 -3.04417 D29 -1.02085 0.00003 0.00000 0.00458 0.00458 -1.01627 D30 0.32265 -0.00002 0.00000 0.00042 0.00042 0.32308 D31 -0.00825 0.00000 0.00000 0.00037 0.00037 -0.00788 D32 -1.55110 0.00018 0.00000 0.00068 0.00068 -1.55042 D33 -2.64257 0.00013 0.00000 0.00170 0.00170 -2.64087 D34 0.00778 0.00001 0.00000 -0.00021 -0.00021 0.00757 D35 -1.99011 -0.00001 0.00000 -0.00028 -0.00028 -1.99039 D36 1.00707 0.00005 0.00000 0.00837 0.00837 1.01544 D37 -0.08440 0.00000 0.00000 0.00938 0.00939 -0.07501 D38 2.56595 -0.00013 0.00000 0.00747 0.00748 2.57342 D39 0.56806 -0.00014 0.00000 0.00741 0.00741 0.57547 D40 -2.72027 0.00003 0.00000 -0.00304 -0.00304 -2.72331 D41 0.58750 0.00002 0.00000 -0.00193 -0.00193 0.58557 D42 0.02501 -0.00009 0.00000 -0.00365 -0.00365 0.02136 D43 -2.95040 -0.00010 0.00000 -0.00254 -0.00254 -2.95294 D44 1.77044 -0.00009 0.00000 -0.00228 -0.00228 1.76816 D45 -1.20497 -0.00010 0.00000 -0.00117 -0.00117 -1.20614 D46 2.00387 0.00015 0.00000 0.00089 0.00089 2.00476 D47 0.57152 -0.00005 0.00000 -0.00245 -0.00245 0.56906 D48 -1.53955 0.00015 0.00000 -0.00356 -0.00355 -1.54309 D49 2.73332 -0.00011 0.00000 -0.00529 -0.00529 2.72803 D50 -2.95745 -0.00013 0.00000 -0.00185 -0.00186 -2.95931 D51 1.21467 0.00007 0.00000 -0.00296 -0.00295 1.21172 D52 -0.79564 -0.00019 0.00000 -0.00469 -0.00469 -0.80034 D53 -0.59107 -0.00002 0.00000 0.00228 0.00229 -0.58878 D54 2.71604 -0.00002 0.00000 0.00338 0.00338 2.71942 D55 2.95286 0.00007 0.00000 0.00145 0.00145 2.95431 D56 -0.02322 0.00007 0.00000 0.00255 0.00255 -0.02067 D57 1.19875 0.00010 0.00000 0.00075 0.00075 1.19950 D58 -1.77733 0.00009 0.00000 0.00184 0.00184 -1.77549 D59 1.55649 -0.00015 0.00000 -0.00020 -0.00020 1.55629 D60 2.64858 -0.00012 0.00000 -0.00148 -0.00148 2.64710 D61 0.00779 0.00001 0.00000 -0.00021 -0.00021 0.00757 D62 2.01152 0.00002 0.00000 -0.00042 -0.00042 2.01110 D63 -0.97684 -0.00004 0.00000 -0.00793 -0.00793 -0.98477 D64 0.11526 -0.00001 0.00000 -0.00921 -0.00922 0.10604 D65 -2.52554 0.00012 0.00000 -0.00794 -0.00795 -2.53349 D66 -0.52180 0.00013 0.00000 -0.00815 -0.00815 -0.52996 D67 0.96284 -0.00012 0.00000 -0.00011 -0.00011 0.96273 D68 -0.00107 -0.00001 0.00000 -0.00012 -0.00012 -0.00118 D69 2.97589 -0.00001 0.00000 -0.00118 -0.00118 2.97470 D70 0.80879 0.00007 0.00000 0.00068 0.00068 0.80947 D71 -2.97735 -0.00002 0.00000 0.00095 0.00095 -2.97640 D72 -0.00039 -0.00001 0.00000 -0.00011 -0.00011 -0.00051 D73 -2.16749 0.00006 0.00000 0.00175 0.00175 -2.16575 D74 -0.81358 -0.00007 0.00000 -0.00050 -0.00050 -0.81408 D75 2.16337 -0.00007 0.00000 -0.00156 -0.00156 2.16181 D76 -0.00373 0.00000 0.00000 0.00030 0.00030 -0.00343 D77 -2.49979 0.00005 0.00000 -0.00061 -0.00061 -2.50040 D78 -2.36106 -0.00003 0.00000 -0.00126 -0.00126 -2.36233 D79 -1.38645 0.00009 0.00000 -0.00056 -0.00056 -1.38701 D80 -1.77641 -0.00009 0.00000 -0.00126 -0.00126 -1.77766 D81 2.19195 0.00001 0.00000 -0.00089 -0.00089 2.19105 D82 0.32113 -0.00007 0.00000 -0.00121 -0.00121 0.31992 D83 1.59860 0.00003 0.00000 -0.00028 -0.00028 1.59832 D84 1.73733 -0.00005 0.00000 -0.00094 -0.00094 1.73639 D85 2.71194 0.00007 0.00000 -0.00023 -0.00023 2.71171 D86 2.32199 -0.00011 0.00000 -0.00093 -0.00093 2.32106 D87 0.00716 -0.00001 0.00000 -0.00056 -0.00057 0.00659 D88 -1.86366 -0.00009 0.00000 -0.00089 -0.00089 -1.86455 D89 -1.59696 -0.00004 0.00000 -0.00020 -0.00020 -1.59717 D90 -1.73804 0.00004 0.00000 0.00028 0.00028 -1.73776 D91 -2.71213 -0.00006 0.00000 0.00004 0.00004 -2.71209 D92 0.00715 -0.00001 0.00000 -0.00057 -0.00057 0.00659 D93 -2.30668 0.00010 0.00000 -0.00049 -0.00049 -2.30717 D94 1.87845 0.00007 0.00000 -0.00041 -0.00041 1.87804 D95 2.49910 -0.00005 0.00000 0.00071 0.00071 2.49980 D96 2.35802 0.00003 0.00000 0.00119 0.00119 2.35921 D97 1.38393 -0.00007 0.00000 0.00095 0.00095 1.38488 D98 -2.17997 -0.00002 0.00000 0.00034 0.00034 -2.17963 D99 1.78938 0.00009 0.00000 0.00042 0.00042 1.78980 D100 -0.30867 0.00006 0.00000 0.00050 0.00050 -0.30818 D101 -0.51376 0.00005 0.00000 -0.00003 -0.00003 -0.51379 D102 -0.00434 0.00000 0.00000 0.00012 0.00012 -0.00422 D103 0.38582 0.00001 0.00000 0.00083 0.00083 0.38665 D104 -0.95817 0.00015 0.00000 0.00026 0.00026 -0.95791 D105 -0.52500 -0.00001 0.00000 -0.00019 -0.00018 -0.52519 D106 1.26752 -0.00003 0.00000 0.00072 0.00073 1.26825 D107 -2.37098 0.00002 0.00000 0.00013 0.00013 -2.37085 D108 -0.00838 0.00001 0.00000 0.00057 0.00057 -0.00782 D109 0.50104 -0.00004 0.00000 0.00071 0.00071 0.50175 D110 0.89120 -0.00003 0.00000 0.00142 0.00142 0.89262 D111 -0.45279 0.00011 0.00000 0.00085 0.00085 -0.45194 D112 -0.01962 -0.00004 0.00000 0.00041 0.00041 -0.01922 D113 1.77290 -0.00007 0.00000 0.00132 0.00132 1.77422 D114 -1.86560 -0.00001 0.00000 0.00072 0.00072 -1.86488 D115 -0.90612 0.00004 0.00000 -0.00076 -0.00076 -0.90688 D116 -0.39670 -0.00001 0.00000 -0.00061 -0.00061 -0.39731 D117 -0.00654 0.00000 0.00000 0.00009 0.00009 -0.00645 D118 -1.35053 0.00014 0.00000 -0.00048 -0.00048 -1.35100 D119 -0.91736 -0.00002 0.00000 -0.00092 -0.00092 -0.91828 D120 0.87517 -0.00004 0.00000 -0.00001 -0.00001 0.87515 D121 -2.76334 0.00001 0.00000 -0.00061 -0.00061 -2.76395 D122 0.44070 -0.00009 0.00000 0.00002 0.00002 0.44072 D123 0.95013 -0.00014 0.00000 0.00017 0.00017 0.95029 D124 1.34029 -0.00013 0.00000 0.00087 0.00087 1.34116 D125 -0.00370 0.00001 0.00000 0.00030 0.00030 -0.00340 D126 0.42946 -0.00015 0.00000 -0.00014 -0.00014 0.42932 D127 2.22199 -0.00017 0.00000 0.00077 0.00077 2.22276 D128 -1.41652 -0.00012 0.00000 0.00017 0.00017 -1.41634 D129 -0.00556 0.00007 0.00000 0.00124 0.00124 -0.00432 D130 0.50387 0.00002 0.00000 0.00139 0.00139 0.50526 D131 0.89403 0.00003 0.00000 0.00210 0.00209 0.89612 D132 -0.44996 0.00017 0.00000 0.00153 0.00152 -0.44844 D133 -0.01680 0.00002 0.00000 0.00108 0.00108 -0.01571 D134 1.77573 -0.00001 0.00000 0.00199 0.00199 1.77772 D135 -1.86278 0.00005 0.00000 0.00140 0.00140 -1.86138 D136 -1.78191 0.00007 0.00000 -0.00004 -0.00004 -1.78196 D137 -1.27249 0.00002 0.00000 0.00011 0.00011 -1.27238 D138 -0.88233 0.00003 0.00000 0.00081 0.00081 -0.88152 D139 -2.22632 0.00017 0.00000 0.00024 0.00024 -2.22608 D140 -1.79315 0.00001 0.00000 -0.00020 -0.00020 -1.79335 D141 -0.00063 -0.00001 0.00000 0.00071 0.00071 0.00008 D142 2.64405 0.00004 0.00000 0.00012 0.00011 2.64416 D143 1.85533 0.00002 0.00000 0.00011 0.00011 1.85544 D144 2.36475 -0.00002 0.00000 0.00026 0.00026 2.36502 D145 2.75491 -0.00001 0.00000 0.00097 0.00097 2.75588 D146 1.41093 0.00012 0.00000 0.00040 0.00040 1.41132 D147 1.84409 -0.00003 0.00000 -0.00005 -0.00005 1.84405 D148 -2.64657 -0.00005 0.00000 0.00086 0.00086 -2.64570 D149 -0.00189 0.00000 0.00000 0.00027 0.00027 -0.00162 D150 1.88336 -0.00003 0.00000 -0.00420 -0.00420 1.87916 D151 -1.26918 0.00003 0.00000 0.00082 0.00082 -1.26836 D152 1.95450 -0.00016 0.00000 -0.00528 -0.00528 1.94922 D153 -1.19804 -0.00010 0.00000 -0.00025 -0.00025 -1.19830 D154 2.41964 -0.00003 0.00000 -0.00332 -0.00332 2.41633 D155 -0.73290 0.00003 0.00000 0.00170 0.00170 -0.73119 D156 1.52497 -0.00013 0.00000 -0.00496 -0.00496 1.52001 D157 -1.62757 -0.00007 0.00000 0.00006 0.00006 -1.62751 D158 2.36124 -0.00014 0.00000 -0.00560 -0.00560 2.35564 D159 -0.79130 -0.00009 0.00000 -0.00058 -0.00058 -0.79188 D160 -2.68019 -0.00005 0.00000 -0.00402 -0.00402 -2.68421 D161 0.45045 0.00001 0.00000 0.00100 0.00100 0.45145 D162 0.00014 0.00002 0.00000 -0.00410 -0.00410 -0.00396 D163 3.13078 0.00008 0.00000 0.00092 0.00092 3.13171 D164 -1.95151 0.00015 0.00000 0.00450 0.00450 -1.94702 D165 1.19991 0.00010 0.00000 0.00000 0.00000 1.19992 D166 -1.88898 0.00002 0.00000 0.00408 0.00408 -1.88490 D167 1.26245 -0.00003 0.00000 -0.00041 -0.00041 1.26204 D168 -2.42573 0.00004 0.00000 0.00355 0.00355 -2.42218 D169 0.72569 -0.00002 0.00000 -0.00094 -0.00094 0.72475 D170 -1.51790 0.00010 0.00000 0.00385 0.00385 -1.51404 D171 1.63353 0.00005 0.00000 -0.00064 -0.00064 1.63289 D172 -2.35697 0.00015 0.00000 0.00504 0.00504 -2.35193 D173 0.79446 0.00010 0.00000 0.00055 0.00055 0.79500 D174 0.00305 -0.00002 0.00000 0.00365 0.00365 0.00670 D175 -3.12870 -0.00007 0.00000 -0.00085 -0.00084 -3.12955 D176 2.68193 0.00005 0.00000 0.00312 0.00312 2.68505 D177 -0.44983 0.00000 0.00000 -0.00138 -0.00138 -0.45120 D178 -0.00296 0.00003 0.00000 -0.00621 -0.00621 -0.00917 D179 3.13085 0.00007 0.00000 -0.00266 -0.00266 3.12819 D180 0.00178 -0.00003 0.00000 0.00638 0.00638 0.00816 D181 -3.13115 -0.00008 0.00000 0.00241 0.00241 -3.12874 Item Value Threshold Converged? Maximum Force 0.002362 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.009224 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-2.332002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400394 -0.782286 -0.496632 2 6 0 1.289643 -1.370035 0.303811 3 6 0 1.311982 1.341949 0.307734 4 6 0 2.417405 0.738503 -0.488523 5 1 0 3.368065 -1.167518 -0.069018 6 1 0 2.353708 -1.157970 -1.553560 7 1 0 3.388443 1.097435 -0.045694 8 1 0 2.390774 1.126473 -1.541572 9 6 0 0.822972 -0.709731 1.437235 10 1 0 0.313098 -1.261729 2.241049 11 6 0 0.833701 0.685973 1.439149 12 1 0 0.332018 1.243687 2.244121 13 1 0 1.172857 2.430287 0.201232 14 1 0 1.132697 -2.455542 0.193678 15 6 0 -0.275272 -0.702133 -1.033913 16 1 0 0.139333 -1.354556 -1.806263 17 6 0 -0.256363 0.705799 -1.036638 18 1 0 0.175775 1.343152 -1.812019 19 6 0 -1.447401 1.158604 -0.265731 20 6 0 -1.476556 -1.120016 -0.259509 21 8 0 -2.154066 0.029439 0.192882 22 8 0 -1.916341 2.245646 0.031484 23 8 0 -1.973011 -2.192942 0.044245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489941 0.000000 3 C 2.518734 2.712079 0.000000 4 C 1.520905 2.519042 1.490011 0.000000 5 H 1.125897 2.121285 3.266013 2.170864 0.000000 6 H 1.122683 2.151054 3.286214 2.175999 1.798020 7 H 2.170930 3.258147 2.120470 1.125986 2.265165 8 H 2.176087 3.294006 2.151779 1.122560 2.895843 9 C 2.496671 1.392276 2.392550 2.889315 2.992635 10 H 3.475855 2.172156 3.393320 3.984922 3.831202 11 C 2.890943 2.392497 1.392536 2.495355 3.483244 12 H 3.986787 3.393139 2.172460 3.474391 4.514654 13 H 3.509200 3.803499 1.102350 2.210610 4.223289 14 H 2.209834 1.102310 3.803431 3.509671 2.593238 15 C 2.730253 2.164384 2.915075 3.102159 3.797566 16 H 2.674887 2.403302 3.621495 3.362580 3.671200 17 C 3.092630 2.914794 2.161418 2.729567 4.193099 18 H 3.346141 3.616465 2.405061 2.672480 4.419529 19 C 4.315772 3.769589 2.824300 3.893950 5.351471 20 C 3.898850 2.834024 3.762842 4.320818 4.848597 21 O 4.677332 3.718866 3.708013 4.676049 5.656432 22 O 5.299197 4.840005 3.363786 4.617711 6.291640 23 O 4.627004 3.374828 4.832811 5.305937 5.439799 6 7 8 9 10 6 H 0.000000 7 H 2.903651 0.000000 8 H 2.284775 1.798288 0.000000 9 C 3.389532 3.470817 3.834441 0.000000 10 H 4.309746 4.500289 4.932389 1.100359 0.000000 11 C 3.829733 2.983415 3.391638 1.395746 2.169704 12 H 4.927228 3.821829 4.310880 2.169780 2.505490 13 H 4.165248 2.597362 2.494116 3.392615 4.304767 14 H 2.495476 4.215369 4.174288 2.165691 2.507720 15 C 2.718337 4.199742 3.272509 2.704214 3.374123 16 H 2.237401 4.434928 3.360737 3.376898 4.052103 17 C 3.248586 3.797362 2.727500 3.047743 3.865059 18 H 3.326531 3.674442 2.241944 3.897544 4.819920 19 C 4.633945 4.841234 4.044797 3.397847 3.904012 20 C 4.043134 5.350796 4.652594 2.887057 3.078267 21 O 4.977954 5.649509 4.986721 3.310218 3.456732 22 O 5.685973 5.428175 4.719989 4.267813 4.706831 23 O 4.727012 6.291253 5.707534 3.458013 3.304451 11 12 13 14 15 11 C 0.000000 12 H 1.100324 0.000000 13 H 2.165663 2.507673 0.000000 14 H 3.392596 4.304614 4.885999 0.000000 15 C 3.045110 3.860120 3.665339 2.561992 0.000000 16 H 3.895972 4.815974 4.407181 2.489720 1.092738 17 C 2.705208 3.376225 2.559072 3.665684 1.408061 18 H 3.381545 4.060366 2.495839 4.400977 2.234297 19 C 2.886767 3.077812 2.949742 4.464304 2.329449 20 C 3.388852 3.889240 4.453798 2.966009 1.489098 21 O 3.303176 3.444211 4.102750 4.120430 2.360104 22 O 3.460757 3.309804 3.099363 5.605722 3.538020 23 O 4.255765 4.686473 5.594226 3.120371 2.503448 16 17 18 19 20 16 H 0.000000 17 C 2.234717 0.000000 18 H 2.697961 1.092785 0.000000 19 C 3.347676 1.489262 2.249392 0.000000 20 C 2.249123 2.329463 3.347788 2.278815 0.000000 21 O 3.342410 2.360182 3.342698 1.408800 1.408873 22 O 4.534817 2.503506 2.930862 1.220616 3.406724 23 O 2.930745 3.538062 4.535081 3.406642 1.220616 21 22 23 21 O 0.000000 22 O 2.234757 0.000000 23 O 2.234692 4.438968 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403083 -0.754883 -0.517517 2 6 0 1.306852 -1.357642 0.291732 3 6 0 1.297665 1.354399 0.302849 4 6 0 2.402471 0.765974 -0.505417 5 1 0 3.379165 -1.129922 -0.100080 6 1 0 2.350798 -1.128315 -1.574982 7 1 0 3.373403 1.135045 -0.070764 8 1 0 2.361388 1.156366 -1.557105 9 6 0 0.843248 -0.705798 1.431295 10 1 0 0.347443 -1.265810 2.238360 11 6 0 0.837752 0.689926 1.436919 12 1 0 0.337233 1.239641 2.248095 13 1 0 1.144886 2.441315 0.200633 14 1 0 1.161517 -2.444613 0.180117 15 6 0 -0.278286 -0.704533 -1.029382 16 1 0 0.136574 -1.350050 -1.807376 17 6 0 -0.275790 0.703526 -1.028440 18 1 0 0.141563 1.347906 -1.806109 19 6 0 -1.464687 1.140388 -0.245128 20 6 0 -1.467263 -1.138425 -0.244853 21 8 0 -2.153803 0.001860 0.217029 22 8 0 -1.943420 2.221105 0.059452 23 8 0 -1.948309 -2.217860 0.060627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587005 0.8593453 0.6517485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7583413137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514831337030E-01 A.U. after 11 cycles Convg = 0.6197D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292675 -0.001135558 -0.000716329 2 6 -0.000167217 -0.000957129 -0.000677269 3 6 -0.000038178 0.000947117 -0.000568400 4 6 0.000330118 0.001155277 -0.000622965 5 1 0.000097934 0.000200991 0.000399859 6 1 -0.000169233 -0.000077040 -0.000113028 7 1 0.000108720 -0.000213205 0.000322799 8 1 -0.000213932 0.000075147 -0.000116053 9 6 -0.000051495 -0.001238179 0.000760724 10 1 -0.000173750 -0.000278704 0.000080674 11 6 0.000025841 0.001278498 0.000741794 12 1 -0.000195711 0.000279330 0.000076158 13 1 -0.000052526 0.000073223 0.000061798 14 1 -0.000076698 -0.000095311 0.000121243 15 6 0.000071152 -0.000497523 -0.000136468 16 1 0.000305189 -0.000041303 0.000011575 17 6 -0.000259917 0.000492513 -0.000137041 18 1 0.000369812 0.000050701 0.000077171 19 6 0.000083060 0.000234156 0.000408304 20 6 0.000052061 -0.000267596 0.000430139 21 8 -0.000171717 -0.000003273 -0.000068115 22 8 -0.000088207 -0.000019368 -0.000164171 23 8 -0.000077980 0.000037236 -0.000172399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278498 RMS 0.000431387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001813899 RMS 0.000168465 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03597 -0.01443 0.00832 0.00916 0.00987 Eigenvalues --- 0.01146 0.01358 0.01595 0.01801 0.02388 Eigenvalues --- 0.02469 0.02709 0.02804 0.02896 0.02929 Eigenvalues --- 0.03133 0.03516 0.03763 0.04120 0.04176 Eigenvalues --- 0.04823 0.05024 0.05122 0.06325 0.06499 Eigenvalues --- 0.06617 0.07226 0.07811 0.08097 0.09144 Eigenvalues --- 0.09313 0.09479 0.09875 0.10792 0.11702 Eigenvalues --- 0.13445 0.13836 0.15738 0.18777 0.20943 Eigenvalues --- 0.22652 0.24737 0.24999 0.25034 0.25771 Eigenvalues --- 0.26499 0.26896 0.27915 0.28073 0.30877 Eigenvalues --- 0.30903 0.31225 0.31810 0.33492 0.33576 Eigenvalues --- 0.33897 0.34640 0.37901 0.38644 0.42818 Eigenvalues --- 0.45459 0.95587 0.95648 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33859 -0.32371 -0.25104 -0.24762 -0.16377 R5 R10 D41 D1 D53 1 -0.16337 -0.12760 0.12690 -0.12244 -0.11961 RFO step: Lambda0=1.995708986D-08 Lambda=-1.44386798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.01873409 RMS(Int)= 0.00075259 Iteration 2 RMS(Cart)= 0.00044606 RMS(Int)= 0.00038222 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00038221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81558 0.00037 0.00000 0.01162 0.01185 2.82743 R2 2.87409 0.00131 0.00000 0.03018 0.03067 2.90476 R3 2.12764 0.00017 0.00000 0.00263 0.00263 2.13027 R4 2.12156 0.00001 0.00000 0.00540 0.00561 2.12718 R5 5.15943 0.00004 0.00000 -0.05959 -0.05974 5.09969 R6 5.05480 -0.00009 0.00000 -0.03991 -0.04000 5.01480 R7 2.63102 0.00063 0.00000 0.01529 0.01540 2.64642 R8 2.08306 -0.00008 0.00000 0.00023 0.00025 2.08332 R9 4.09009 0.00000 0.00000 -0.01054 -0.01062 4.07947 R10 4.54158 -0.00010 0.00000 0.02409 0.02409 4.56567 R11 2.81571 0.00036 0.00000 0.01010 0.01070 2.82641 R12 2.63151 0.00060 0.00000 0.01382 0.01406 2.64558 R13 2.08314 -0.00009 0.00000 -0.00012 -0.00011 2.08303 R14 4.08449 0.00004 0.00000 0.02085 0.02091 4.10539 R15 4.54491 -0.00009 0.00000 0.05702 0.05699 4.60190 R16 2.12781 0.00015 0.00000 0.00249 0.00249 2.13030 R17 2.12133 0.00002 0.00000 0.00565 0.00594 2.12727 R18 5.15813 0.00005 0.00000 -0.04384 -0.04386 5.11427 R19 5.05026 -0.00009 0.00000 -0.00451 -0.00465 5.04560 R20 5.13691 0.00002 0.00000 -0.15942 -0.15957 4.97734 R21 5.15423 0.00001 0.00000 -0.14581 -0.14594 5.00829 R22 2.07938 0.00028 0.00000 0.00824 0.00824 2.08762 R23 2.63758 0.00181 0.00000 0.04532 0.04531 2.68288 R24 5.11022 0.00023 0.00000 0.00790 0.00748 5.11770 R25 2.07931 0.00029 0.00000 0.00810 0.00810 2.08741 R26 5.11210 0.00024 0.00000 0.01239 0.01195 5.12406 R27 4.83595 0.00015 0.00000 0.06805 0.06840 4.90434 R28 4.84146 0.00015 0.00000 0.03288 0.03307 4.87453 R29 2.06498 0.00018 0.00000 0.00403 0.00421 2.06919 R30 2.66085 0.00096 0.00000 0.02374 0.02330 2.68415 R31 2.81399 0.00019 0.00000 0.00785 0.00785 2.82184 R32 2.06506 0.00018 0.00000 0.00329 0.00358 2.06864 R33 2.81430 0.00017 0.00000 0.00717 0.00719 2.82149 R34 2.66225 0.00025 0.00000 0.00392 0.00389 2.66613 R35 2.30663 -0.00002 0.00000 0.00053 0.00053 2.30716 R36 2.66238 0.00025 0.00000 0.00350 0.00346 2.66584 R37 2.30663 -0.00004 0.00000 0.00031 0.00031 2.30694 A1 1.98223 0.00012 0.00000 0.00606 0.00595 1.98818 A2 1.87729 0.00000 0.00000 0.01493 0.01529 1.89259 A3 1.92065 -0.00014 0.00000 -0.02209 -0.02208 1.89857 A4 1.90762 -0.00001 0.00000 0.01921 0.01752 1.92514 A5 1.91781 0.00001 0.00000 -0.01379 -0.01382 1.90398 A6 1.55345 -0.00003 0.00000 0.00359 0.00351 1.55696 A7 1.79876 -0.00002 0.00000 0.00303 0.00291 1.80167 A8 1.85334 0.00002 0.00000 -0.00390 -0.00316 1.85018 A9 2.75731 0.00004 0.00000 0.01020 0.00749 2.76480 A10 2.56670 0.00003 0.00000 -0.03285 -0.03345 2.53325 A11 0.96712 -0.00005 0.00000 -0.05517 -0.05501 0.91212 A12 2.09456 -0.00008 0.00000 0.00421 0.00406 2.09862 A13 2.02743 0.00017 0.00000 0.00240 0.00271 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D142 2.64416 0.00000 0.00000 -0.01708 -0.01706 2.62711 D143 1.85544 0.00002 0.00000 0.00472 0.00478 1.86022 D144 2.36502 0.00005 0.00000 0.01197 0.01198 2.37700 D145 2.75588 0.00005 0.00000 0.02210 0.02181 2.77769 D146 1.41132 -0.00008 0.00000 0.00192 0.00185 1.41317 D147 1.84405 0.00000 0.00000 0.00567 0.00569 1.84974 D148 -2.64570 -0.00002 0.00000 0.03447 0.03439 -2.61132 D149 -0.00162 0.00000 0.00000 0.00334 0.00329 0.00167 D150 1.87916 0.00000 0.00000 -0.02901 -0.02898 1.85017 D151 -1.26836 -0.00007 0.00000 -0.01716 -0.01716 -1.28553 D152 1.94922 0.00013 0.00000 -0.03268 -0.03264 1.91659 D153 -1.19830 0.00005 0.00000 -0.02084 -0.02082 -1.21912 D154 2.41633 0.00004 0.00000 -0.00676 -0.00662 2.40970 D155 -0.73119 -0.00004 0.00000 0.00508 0.00520 -0.72600 D156 1.52001 0.00004 0.00000 -0.03702 -0.03701 1.48300 D157 -1.62751 -0.00003 0.00000 -0.02517 -0.02519 -1.65270 D158 2.35564 0.00009 0.00000 -0.03853 -0.03858 2.31706 D159 -0.79188 0.00001 0.00000 -0.02669 -0.02676 -0.81864 D160 -2.68421 0.00002 0.00000 -0.01536 -0.01531 -2.69952 D161 0.45145 -0.00006 0.00000 -0.00352 -0.00350 0.44796 D162 -0.00396 -0.00002 0.00000 -0.03444 -0.03438 -0.03834 D163 3.13171 -0.00010 0.00000 -0.02259 -0.02256 3.10915 D164 -1.94702 -0.00013 0.00000 0.02203 0.02189 -1.92513 D165 1.19992 -0.00005 0.00000 0.01421 0.01413 1.21405 D166 -1.88490 0.00000 0.00000 0.02709 0.02699 -1.85790 D167 1.26204 0.00008 0.00000 0.01927 0.01923 1.28127 D168 -2.42218 -0.00004 0.00000 0.00915 0.00892 -2.41326 D169 0.72475 0.00004 0.00000 0.00133 0.00116 0.72592 D170 -1.51404 -0.00005 0.00000 0.02230 0.02220 -1.49184 D171 1.63289 0.00002 0.00000 0.01448 0.01444 1.64734 D172 -2.35193 -0.00009 0.00000 0.02933 0.02931 -2.32263 D173 0.79500 -0.00001 0.00000 0.02151 0.02154 0.81655 D174 0.00670 0.00002 0.00000 0.02879 0.02881 0.03551 D175 -3.12955 0.00009 0.00000 0.02098 0.02105 -3.10850 D176 2.68505 -0.00001 0.00000 -0.00012 -0.00013 2.68492 D177 -0.45120 0.00007 0.00000 -0.00793 -0.00789 -0.45909 D178 -0.00917 -0.00003 0.00000 -0.05040 -0.05057 -0.05974 D179 3.12819 -0.00009 0.00000 -0.04422 -0.04442 3.08377 D180 0.00816 0.00003 0.00000 0.05248 0.05261 0.06077 D181 -3.12874 0.00009 0.00000 0.04311 0.04325 -3.08549 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.113533 0.001800 NO RMS Displacement 0.018882 0.001200 NO Predicted change in Energy=-2.811363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392666 -0.790583 -0.493718 2 6 0 1.287876 -1.383918 0.322392 3 6 0 1.326446 1.364556 0.330056 4 6 0 2.416501 0.746348 -0.486421 5 1 0 3.373404 -1.198771 -0.116463 6 1 0 2.293629 -1.152210 -1.555091 7 1 0 3.406523 1.121659 -0.099358 8 1 0 2.333918 1.120559 -1.544889 9 6 0 0.811771 -0.715332 1.457075 10 1 0 0.275625 -1.271016 2.247118 11 6 0 0.831138 0.704253 1.460812 12 1 0 0.310425 1.270308 2.253657 13 1 0 1.204343 2.456334 0.239728 14 1 0 1.143642 -2.473091 0.231393 15 6 0 -0.250050 -0.709699 -1.034247 16 1 0 0.162210 -1.357042 -1.815235 17 6 0 -0.233888 0.710601 -1.032799 18 1 0 0.182682 1.347349 -1.819783 19 6 0 -1.437652 1.155208 -0.269566 20 6 0 -1.464822 -1.129384 -0.273982 21 8 0 -2.124160 0.019889 0.210301 22 8 0 -1.923420 2.239368 0.011880 23 8 0 -1.974948 -2.202894 0.004689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496210 0.000000 3 C 2.541663 2.748756 0.000000 4 C 1.537133 2.542835 1.495672 0.000000 5 H 1.127291 2.139229 3.310599 2.199096 0.000000 6 H 1.125653 2.142469 3.289883 2.182126 1.799370 7 H 2.200021 3.308240 2.137783 1.127307 2.320729 8 H 2.181942 3.294442 2.142418 1.125703 2.915514 9 C 2.512068 1.400425 2.420949 2.913562 3.044946 10 H 3.496407 2.177606 3.424265 4.015637 3.897174 11 C 2.914291 2.421790 1.399978 2.511347 3.545760 12 H 4.016350 3.424925 2.177481 3.495443 4.593002 13 H 3.534476 3.842050 1.102292 2.218258 4.265148 14 H 2.217359 1.102443 3.843265 3.535564 2.591666 15 C 2.698641 2.158763 2.940951 3.087180 3.769740 16 H 2.653718 2.416050 3.655792 3.357354 3.636295 17 C 3.072938 2.922212 2.172481 2.706357 4.183053 18 H 3.348616 3.642827 2.435221 2.670019 4.423204 19 C 4.302056 3.771748 2.836126 3.881841 5.358257 20 C 3.878568 2.828037 3.791540 4.316036 4.841287 21 O 4.642653 3.691237 3.705287 4.650889 5.640489 22 O 5.297625 4.851499 3.380556 4.616527 6.316140 23 O 4.617260 3.379005 4.871526 5.312630 5.443143 6 7 8 9 10 6 H 0.000000 7 H 2.920303 0.000000 8 H 2.273148 1.800011 0.000000 9 C 3.385249 3.539740 3.833956 0.000000 10 H 4.306187 4.586215 4.933104 1.104719 0.000000 11 C 3.831580 3.039896 3.386133 1.419722 2.197398 12 H 4.930340 3.891607 4.306496 2.197421 2.541571 13 H 4.174866 2.597294 2.499018 3.419870 4.334197 14 H 2.501743 4.260546 4.181656 2.168444 2.502316 15 C 2.633894 4.195046 3.207412 2.708169 3.370276 16 H 2.156984 4.428742 3.305739 3.397314 4.064846 17 C 3.182955 3.780592 2.650270 3.053877 3.865781 18 H 3.282370 3.661141 2.180555 3.922780 4.837784 19 C 4.571566 4.847281 3.981506 3.397075 3.893017 20 C 3.970858 5.369142 4.594331 2.889788 3.066783 21 O 4.899723 5.647853 4.915957 3.273330 3.402062 22 O 5.633978 5.447012 4.669068 4.277863 4.706897 23 O 4.664505 6.326429 5.657991 3.476790 3.310885 11 12 13 14 15 11 C 0.000000 12 H 1.104611 0.000000 13 H 2.167975 2.502331 0.000000 14 H 3.421204 4.335532 4.929805 0.000000 15 C 3.064889 3.878772 3.709721 2.579491 0.000000 16 H 3.927963 4.845702 4.455418 2.529320 1.094969 17 C 2.711534 3.377920 2.595267 3.692108 1.420393 18 H 3.405345 4.076171 2.552493 4.441455 2.244052 19 C 2.888768 3.071755 2.988720 4.480914 2.339447 20 C 3.412209 3.911392 4.499524 2.977421 1.493254 21 O 3.281146 3.415562 4.125053 4.110222 2.365055 22 O 3.470385 3.309790 3.143547 5.626928 3.548456 23 O 4.294871 4.726936 5.645488 3.138471 2.506849 16 17 18 19 20 16 H 0.000000 17 C 2.245941 0.000000 18 H 2.704473 1.094679 0.000000 19 C 3.355601 1.493066 2.250683 0.000000 20 C 2.252670 2.340202 3.352309 2.284759 0.000000 21 O 3.350556 2.365483 3.347373 1.410856 1.410704 22 O 4.541186 2.506591 2.930248 1.220895 3.411821 23 O 2.931729 3.549102 4.537432 3.411855 1.220782 21 22 23 21 O 0.000000 22 O 2.237355 0.000000 23 O 2.237254 4.442567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382339 -0.784589 -0.519784 2 6 0 1.290815 -1.378392 0.313654 3 6 0 1.319779 1.370208 0.309593 4 6 0 2.400842 0.752432 -0.519075 5 1 0 3.369535 -1.187808 -0.154213 6 1 0 2.270200 -1.150931 -1.578233 7 1 0 3.394689 1.132774 -0.147015 8 1 0 2.302598 1.121986 -1.577841 9 6 0 0.827778 -0.706792 1.451960 10 1 0 0.304356 -1.261074 2.251463 11 6 0 0.842180 0.712854 1.449648 12 1 0 0.330267 1.280360 2.247174 13 1 0 1.192608 2.461173 0.216482 14 1 0 1.149208 -2.468425 0.229060 15 6 0 -0.267732 -0.715121 -1.024726 16 1 0 0.136187 -1.364242 -1.808593 17 6 0 -0.256567 0.705221 -1.029285 18 1 0 0.147045 1.340163 -1.824438 19 6 0 -1.451437 1.148784 -0.251605 20 6 0 -1.470596 -1.135888 -0.246342 21 8 0 -2.127363 0.013073 0.242156 22 8 0 -1.937171 2.232400 0.031986 23 8 0 -1.973103 -2.210007 0.043599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437465 0.8609592 0.6517690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0562150727 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.493974399748E-01 A.U. after 15 cycles Convg = 0.3953D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002473286 0.006183791 0.000659338 2 6 0.000470439 0.011823594 0.006528658 3 6 -0.000573984 -0.012237388 0.006004866 4 6 -0.003186437 -0.006104056 0.000329960 5 1 -0.002202516 0.002823547 0.001004472 6 1 0.001684648 0.000744157 0.001010202 7 1 -0.002228873 -0.002828908 0.000871210 8 1 0.001533979 -0.000768801 0.001085658 9 6 0.002390039 0.018626758 -0.007408914 10 1 0.002274752 0.002994917 -0.001802783 11 6 0.001741399 -0.018850652 -0.007800334 12 1 0.002084743 -0.003026369 -0.001824293 13 1 -0.000306901 -0.000772560 -0.000905663 14 1 -0.000295553 0.000731367 -0.000737988 15 6 -0.004198075 0.009949018 0.001165311 16 1 -0.000259065 0.001179615 0.001552730 17 6 -0.005293179 -0.009603876 0.000607433 18 1 0.000664960 -0.000913249 0.002150740 19 6 0.003677340 -0.003289558 0.000649609 20 6 0.003856297 0.003561243 0.001069065 21 8 0.000258538 -0.000050402 -0.003517996 22 8 0.000209098 -0.001234109 -0.000286463 23 8 0.000171636 0.001061921 -0.000404818 ------------------------------------------------------------------- Cartesian Forces: Max 0.018850652 RMS 0.004931589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025051970 RMS 0.002232262 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03575 0.00030 0.00783 0.00917 0.00990 Eigenvalues --- 0.01169 0.01388 0.01634 0.01799 0.02382 Eigenvalues --- 0.02478 0.02675 0.02799 0.02893 0.02919 Eigenvalues --- 0.03138 0.03500 0.03781 0.04167 0.04200 Eigenvalues --- 0.04823 0.05005 0.05071 0.06330 0.06437 Eigenvalues --- 0.06564 0.07163 0.07825 0.08156 0.09146 Eigenvalues --- 0.09528 0.09611 0.10662 0.11429 0.11845 Eigenvalues --- 0.13478 0.13872 0.15721 0.18923 0.20919 Eigenvalues --- 0.22272 0.24633 0.25000 0.25034 0.25716 Eigenvalues --- 0.26446 0.26864 0.27713 0.27911 0.30877 Eigenvalues --- 0.30908 0.31222 0.31889 0.33509 0.33576 Eigenvalues --- 0.34127 0.34862 0.38295 0.38945 0.42806 Eigenvalues --- 0.47187 0.95587 0.95652 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33702 -0.32342 -0.25304 -0.25128 -0.15924 R5 D41 R10 D1 D53 1 -0.15782 0.12935 -0.12854 -0.12518 -0.12265 RFO step: Lambda0=2.299170380D-05 Lambda=-3.81057637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815834 RMS(Int)= 0.00005589 Iteration 2 RMS(Cart)= 0.00004347 RMS(Int)= 0.00002985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82743 -0.00442 0.00000 -0.01290 -0.01288 2.81455 R2 2.90476 -0.01596 0.00000 -0.03693 -0.03693 2.86783 R3 2.13027 -0.00260 0.00000 -0.00606 -0.00606 2.12422 R4 2.12718 -0.00019 0.00000 -0.00254 -0.00251 2.12466 R5 5.09969 -0.00057 0.00000 0.00462 0.00459 5.10428 R6 5.01480 0.00000 0.00000 0.00075 0.00074 5.01554 R7 2.64642 -0.00744 0.00000 -0.01641 -0.01641 2.63001 R8 2.08332 0.00109 0.00000 0.00061 0.00061 2.08392 R9 4.07947 -0.00012 0.00000 -0.00362 -0.00360 4.07587 R10 4.56567 0.00056 0.00000 -0.00687 -0.00686 4.55882 R11 2.82641 -0.00451 0.00000 -0.01304 -0.01296 2.81345 R12 2.64558 -0.00744 0.00000 -0.01621 -0.01618 2.62940 R13 2.08303 0.00121 0.00000 0.00043 0.00042 2.08345 R14 4.10539 -0.00043 0.00000 -0.01933 -0.01924 4.08615 R15 4.60190 0.00021 0.00000 -0.02233 -0.02227 4.57963 R16 2.13030 -0.00260 0.00000 -0.00627 -0.00627 2.12403 R17 2.12727 -0.00022 0.00000 -0.00293 -0.00291 2.12436 R18 5.11427 -0.00063 0.00000 -0.00121 -0.00123 5.11305 R19 5.04560 -0.00022 0.00000 -0.00932 -0.00936 5.03625 R20 4.97734 -0.00030 0.00000 0.02664 0.02661 5.00395 R21 5.00829 -0.00039 0.00000 0.01984 0.01980 5.02808 R22 2.08762 -0.00390 0.00000 -0.00950 -0.00950 2.07811 R23 2.68288 -0.02505 0.00000 -0.05595 -0.05596 2.62693 R24 5.11770 -0.00246 0.00000 -0.00694 -0.00700 5.11070 R25 2.08741 -0.00384 0.00000 -0.00921 -0.00921 2.07820 R26 5.12406 -0.00258 0.00000 -0.01198 -0.01199 5.11207 R27 4.90434 -0.00198 0.00000 -0.03387 -0.03386 4.87048 R28 4.87453 -0.00168 0.00000 -0.01638 -0.01638 4.85815 R29 2.06919 -0.00200 0.00000 -0.00420 -0.00420 2.06500 R30 2.68415 -0.01364 0.00000 -0.02071 -0.02071 2.66344 R31 2.82184 -0.00380 0.00000 -0.00891 -0.00891 2.81293 R32 2.06864 -0.00195 0.00000 -0.00398 -0.00400 2.06464 R33 2.82149 -0.00383 0.00000 -0.00867 -0.00867 2.81281 R34 2.66613 -0.00469 0.00000 -0.00534 -0.00533 2.66080 R35 2.30716 -0.00125 0.00000 -0.00063 -0.00063 2.30653 R36 2.66584 -0.00477 0.00000 -0.00530 -0.00529 2.66056 R37 2.30694 -0.00110 0.00000 -0.00049 -0.00049 2.30645 A1 1.98818 -0.00169 0.00000 -0.00489 -0.00491 1.98327 A2 1.89259 0.00057 0.00000 0.00106 0.00106 1.89364 A3 1.89857 0.00172 0.00000 0.00929 0.00930 1.90788 A4 1.92514 -0.00057 0.00000 -0.00398 -0.00398 1.92115 A5 1.90398 -0.00002 0.00000 0.00126 0.00126 1.90524 A6 1.55696 0.00019 0.00000 -0.00048 -0.00049 1.55647 A7 1.80167 0.00016 0.00000 -0.00079 -0.00079 1.80087 A8 1.85018 0.00015 0.00000 -0.00241 -0.00245 1.84773 A9 2.76480 0.00032 0.00000 0.00114 0.00108 2.76588 A10 2.53325 0.00052 0.00000 0.00671 0.00669 2.53993 A11 0.91212 0.00057 0.00000 0.01187 0.01188 0.92400 A12 2.09862 0.00083 0.00000 0.00277 0.00276 2.10138 A13 2.03015 -0.00167 0.00000 -0.00349 -0.00349 2.02666 A14 2.08756 0.00054 0.00000 -0.00003 -0.00003 2.08753 A15 2.15695 0.00050 0.00000 0.00266 0.00263 2.15958 A16 1.44749 -0.00099 0.00000 -0.00690 -0.00690 1.44059 A17 2.09881 0.00085 0.00000 0.00233 0.00228 2.10108 A18 2.03240 -0.00179 0.00000 -0.00504 -0.00503 2.02738 A19 2.08765 0.00061 0.00000 -0.00005 -0.00006 2.08760 A20 2.14544 0.00060 0.00000 0.00839 0.00838 2.15383 A21 1.45315 -0.00107 0.00000 -0.00910 -0.00911 1.44404 A22 1.98730 -0.00175 0.00000 -0.00591 -0.00592 1.98138 A23 1.92637 -0.00064 0.00000 -0.00545 -0.00550 1.92087 A24 1.90369 0.00004 0.00000 0.00255 0.00254 1.90623 A25 1.54144 0.00026 0.00000 0.00366 0.00367 1.54511 A26 1.78208 0.00026 0.00000 0.00395 0.00395 1.78604 A27 1.89126 0.00065 0.00000 0.00316 0.00314 1.89440 A28 1.89908 0.00172 0.00000 0.00849 0.00852 1.90760 A29 1.85105 0.00014 0.00000 -0.00244 -0.00243 1.84862 A30 2.77561 0.00032 0.00000 -0.00172 -0.00177 2.77384 A31 2.55218 0.00049 0.00000 0.00357 0.00357 2.55575 A32 0.92008 0.00053 0.00000 0.01076 0.01077 0.93085 A33 2.09936 0.00014 0.00000 0.00583 0.00583 2.10519 A34 2.06561 0.00074 0.00000 -0.00130 -0.00130 2.06431 A35 2.10331 -0.00073 0.00000 -0.00346 -0.00348 2.09983 A36 2.05856 -0.00037 0.00000 0.00566 0.00566 2.06421 A37 1.57649 0.00103 0.00000 0.00051 0.00050 1.57699 A38 2.06497 0.00083 0.00000 -0.00038 -0.00036 2.06461 A39 2.09996 0.00010 0.00000 0.00518 0.00520 2.10517 A40 2.10349 -0.00078 0.00000 -0.00373 -0.00379 2.09970 A41 1.56536 0.00120 0.00000 0.00636 0.00639 1.57175 A42 2.06431 -0.00045 0.00000 0.00351 0.00350 2.06781 A43 0.96639 -0.00170 0.00000 -0.00453 -0.00453 0.96186 A44 0.86602 -0.00095 0.00000 -0.00254 -0.00254 0.86347 A45 1.58942 -0.00018 0.00000 -0.00144 -0.00145 1.58797 A46 2.32711 -0.00065 0.00000 -0.00343 -0.00342 2.32369 A47 0.90687 -0.00034 0.00000 -0.00388 -0.00390 0.90298 A48 1.87921 -0.00181 0.00000 -0.00543 -0.00544 1.87377 A49 1.74347 0.00022 0.00000 0.00027 0.00028 1.74375 A50 1.37241 -0.00154 0.00000 -0.00586 -0.00587 1.36654 A51 1.00081 -0.00047 0.00000 -0.00311 -0.00312 0.99769 A52 0.92231 0.00051 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2.96527 D70 0.80827 0.00092 0.00000 0.00045 0.00045 0.80872 D71 -2.95842 -0.00091 0.00000 -0.00655 -0.00652 -2.96494 D72 0.00003 0.00001 0.00000 0.00059 0.00061 0.00063 D73 -2.14921 0.00001 0.00000 -0.00673 -0.00670 -2.15591 D74 -0.80845 -0.00092 0.00000 -0.00060 -0.00061 -0.80906 D75 2.15000 0.00000 0.00000 0.00654 0.00652 2.15651 D76 0.00076 0.00000 0.00000 -0.00079 -0.00079 -0.00003 D77 -2.50215 0.00018 0.00000 -0.00020 -0.00021 -2.50235 D78 -2.36535 -0.00029 0.00000 -0.00115 -0.00115 -2.36650 D79 -1.38633 0.00023 0.00000 -0.00036 -0.00038 -1.38672 D80 -1.77945 -0.00077 0.00000 -0.00364 -0.00363 -1.78307 D81 2.18531 -0.00035 0.00000 -0.00014 -0.00015 2.18516 D82 0.31653 -0.00097 0.00000 -0.00198 -0.00195 0.31458 D83 1.59427 0.00052 0.00000 0.00143 0.00145 1.59572 D84 1.73107 0.00005 0.00000 0.00048 0.00051 1.73158 D85 2.71009 0.00057 0.00000 0.00127 0.00128 2.71136 D86 2.31698 -0.00043 0.00000 -0.00201 -0.00197 2.31500 D87 -0.00145 -0.00001 0.00000 0.00149 0.00151 0.00006 D88 -1.87023 -0.00063 0.00000 -0.00034 -0.00030 -1.87053 D89 -1.60001 -0.00054 0.00000 0.00038 0.00036 -1.59965 D90 -1.74142 -0.00004 0.00000 0.00239 0.00236 -1.73906 D91 -2.71354 -0.00057 0.00000 -0.00035 -0.00035 -2.71390 D92 -0.00145 -0.00001 0.00000 0.00149 0.00150 0.00006 D93 -2.32497 0.00053 0.00000 0.00650 0.00647 -2.31851 D94 1.86574 0.00069 0.00000 0.00424 0.00420 1.86994 D95 2.50130 -0.00022 0.00000 -0.00061 -0.00063 2.50067 D96 2.35989 0.00027 0.00000 0.00140 0.00137 2.36126 D97 1.38777 -0.00025 0.00000 -0.00134 -0.00134 1.38643 D98 -2.18332 0.00030 0.00000 0.00050 0.00052 -2.18281 D99 1.77634 0.00084 0.00000 0.00550 0.00548 1.78182 D100 -0.31614 0.00101 0.00000 0.00324 0.00321 -0.31293 D101 -0.51838 0.00034 0.00000 0.00151 0.00152 -0.51687 D102 -0.00160 0.00000 0.00000 0.00013 0.00013 -0.00147 D103 0.39909 -0.00001 0.00000 -0.00113 -0.00114 0.39795 D104 -0.96543 0.00173 0.00000 0.00377 0.00377 -0.96166 D105 -0.52887 0.00028 0.00000 0.00103 0.00102 -0.52785 D106 1.29327 0.00012 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-2.69952 -0.00001 0.00000 0.01494 0.01497 -2.68455 D161 0.44796 -0.00023 0.00000 -0.00984 -0.00982 0.43814 D162 -0.03834 0.00076 0.00000 0.02094 0.02099 -0.01735 D163 3.10915 0.00054 0.00000 -0.00384 -0.00381 3.10534 D164 -1.92513 0.00105 0.00000 -0.01361 -0.01364 -1.93877 D165 1.21405 0.00119 0.00000 0.00725 0.00724 1.22129 D166 -1.85790 -0.00061 0.00000 -0.01808 -0.01810 -1.87600 D167 1.28127 -0.00047 0.00000 0.00278 0.00279 1.28406 D168 -2.41326 -0.00015 0.00000 -0.01359 -0.01361 -2.42687 D169 0.72592 -0.00001 0.00000 0.00728 0.00728 0.73319 D170 -1.49184 0.00011 0.00000 -0.01572 -0.01578 -1.50761 D171 1.64734 0.00025 0.00000 0.00514 0.00511 1.65244 D172 -2.32263 0.00058 0.00000 -0.01715 -0.01718 -2.33981 D173 0.81655 0.00072 0.00000 0.00371 0.00370 0.82025 D174 0.03551 -0.00081 0.00000 -0.02042 -0.02045 0.01506 D175 -3.10850 -0.00067 0.00000 0.00044 0.00043 -3.10807 D176 2.68492 0.00015 0.00000 -0.01183 -0.01186 2.67306 D177 -0.45909 0.00029 0.00000 0.00903 0.00903 -0.45006 D178 -0.05974 0.00144 0.00000 0.03391 0.03383 -0.02591 D179 3.08377 0.00133 0.00000 0.01737 0.01729 3.10106 D180 0.06077 -0.00143 0.00000 -0.03408 -0.03402 0.02676 D181 -3.08549 -0.00125 0.00000 -0.01444 -0.01437 -3.09986 Item Value Threshold Converged? Maximum Force 0.025052 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.042933 0.001800 NO RMS Displacement 0.008166 0.001200 NO Predicted change in Energy=-1.943213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390348 -0.780892 -0.491361 2 6 0 1.287882 -1.365835 0.321482 3 6 0 1.320113 1.342889 0.325619 4 6 0 2.411509 0.736538 -0.485404 5 1 0 3.367848 -1.181893 -0.107615 6 1 0 2.303906 -1.144617 -1.551708 7 1 0 3.397141 1.106785 -0.091957 8 1 0 2.341035 1.111763 -1.542748 9 6 0 0.816951 -0.702395 1.450647 10 1 0 0.291527 -1.252267 2.244932 11 6 0 0.833413 0.687616 1.452466 12 1 0 0.321573 1.247589 2.248625 13 1 0 1.195242 2.434452 0.233787 14 1 0 1.141558 -2.454914 0.228842 15 6 0 -0.254845 -0.703194 -1.032373 16 1 0 0.158486 -1.349933 -1.810181 17 6 0 -0.238390 0.706142 -1.031271 18 1 0 0.181956 1.342116 -1.813920 19 6 0 -1.434799 1.152736 -0.266601 20 6 0 -1.462397 -1.123177 -0.270017 21 8 0 -2.136537 0.022348 0.194214 22 8 0 -1.917753 2.237729 0.015033 23 8 0 -1.971911 -2.197094 0.007059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489396 0.000000 3 C 2.514618 2.708919 0.000000 4 C 1.517588 2.516659 1.488813 0.000000 5 H 1.124086 2.131716 3.279548 2.176623 0.000000 6 H 1.124323 2.142447 3.268010 2.165023 1.794092 7 H 2.176345 3.276241 2.131703 1.123991 2.288919 8 H 2.165639 3.274596 2.141611 1.124161 2.893927 9 C 2.500626 1.391741 2.387895 2.891614 3.027404 10 H 3.480595 2.169167 3.387711 3.988033 3.873394 11 C 2.891198 2.387955 1.391418 2.499625 3.514581 12 H 3.987742 3.387863 2.168898 3.479069 4.553465 13 H 3.506073 3.802427 1.102513 2.208948 4.232579 14 H 2.209189 1.102763 3.803229 3.508316 2.586532 15 C 2.701070 2.156855 2.917378 3.079196 3.769381 16 H 2.654111 2.412421 3.627990 3.344325 3.636891 17 C 3.068066 2.907324 2.162297 2.705708 4.174059 18 H 3.336663 3.621604 2.423434 2.665067 4.408175 19 C 4.291990 3.755267 2.824256 3.874942 5.342395 20 C 3.874247 2.823613 3.765451 4.302566 4.833330 21 O 4.648428 3.697282 3.702637 4.653672 5.642654 22 O 5.284717 4.832771 3.373570 4.609394 6.296541 23 O 4.613388 3.378773 4.844624 5.297460 5.436617 6 7 8 9 10 6 H 0.000000 7 H 2.897386 0.000000 8 H 2.256703 1.794486 0.000000 9 C 3.379456 3.508581 3.817646 0.000000 10 H 4.298341 4.546539 4.912805 1.099691 0.000000 11 C 3.813723 3.022193 3.379961 1.390109 2.164437 12 H 4.908647 3.867463 4.297812 2.164395 2.500039 13 H 4.150525 2.591750 2.493677 3.385802 4.295730 14 H 2.497656 4.228033 4.159142 2.160903 2.496705 15 C 2.647975 4.182991 3.208294 2.704466 3.367601 16 H 2.170666 4.413235 3.300757 3.389083 4.058470 17 C 3.187386 3.776230 2.660747 3.042636 3.853529 18 H 3.279523 3.654853 2.188200 3.903926 4.818414 19 C 4.572443 4.835313 3.985869 3.385384 3.882272 20 C 3.978470 5.349723 4.591394 2.886723 3.068857 21 O 4.911983 5.646192 4.924684 3.290435 3.424263 22 O 5.631815 5.434940 4.672447 4.264261 4.693979 23 O 4.671195 6.304930 5.652605 3.477905 3.320230 11 12 13 14 15 11 C 0.000000 12 H 1.099736 0.000000 13 H 2.160448 2.496300 0.000000 14 H 3.386400 4.296560 4.889663 0.000000 15 C 3.048456 3.860410 3.681132 2.570823 0.000000 16 H 3.905381 4.821579 4.424278 2.518934 1.092748 17 C 2.705190 3.371119 2.577349 3.672113 1.409432 18 H 3.394414 4.066043 2.532400 4.417143 2.232690 19 C 2.883801 3.069235 2.968215 4.460741 2.328770 20 C 3.393620 3.891868 4.469181 2.966979 1.488540 21 O 3.293384 3.429887 4.113461 4.109006 2.360443 22 O 3.469579 3.314196 3.126866 5.605889 3.537138 23 O 4.275581 4.706435 5.615468 3.131988 2.502093 16 17 18 19 20 16 H 0.000000 17 C 2.234201 0.000000 18 H 2.692154 1.092563 0.000000 19 C 3.344330 1.488476 2.245875 0.000000 20 C 2.247394 2.328971 3.341437 2.276082 0.000000 21 O 3.341838 2.360582 3.339132 1.408035 1.407907 22 O 4.529182 2.502153 2.925058 1.220562 3.403570 23 O 2.925513 3.537231 4.525606 3.403636 1.220522 21 22 23 21 O 0.000000 22 O 2.233358 0.000000 23 O 2.233395 4.435161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382122 -0.768651 -0.520372 2 6 0 1.295441 -1.357791 0.310496 3 6 0 1.311278 1.351078 0.306274 4 6 0 2.394152 0.748889 -0.519145 5 1 0 3.367639 -1.162599 -0.150060 6 1 0 2.282129 -1.136069 -1.578251 7 1 0 3.383261 1.126251 -0.141497 8 1 0 2.305683 1.120510 -1.576409 9 6 0 0.837336 -0.693820 1.444614 10 1 0 0.327133 -1.244465 2.248232 11 6 0 0.845380 0.696264 1.442145 12 1 0 0.342047 1.255526 2.244205 13 1 0 1.178427 2.441587 0.213137 14 1 0 1.154373 -2.448006 0.223214 15 6 0 -0.271248 -0.708528 -1.022158 16 1 0 0.134389 -1.355093 -1.804149 17 6 0 -0.263338 0.700878 -1.025400 18 1 0 0.141450 1.337026 -1.816068 19 6 0 -1.450932 1.142542 -0.244301 20 6 0 -1.464754 -1.133496 -0.240686 21 8 0 -2.138860 0.009330 0.230199 22 8 0 -1.936225 2.225443 0.041336 23 8 0 -1.963559 -2.209630 0.047069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576885 0.8628379 0.6550522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1750536855 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509954954483E-01 A.U. after 14 cycles Convg = 0.6788D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455959 -0.003088452 -0.002750164 2 6 0.000298222 -0.002787022 -0.001815662 3 6 0.000072676 0.002782631 -0.002008595 4 6 0.000216266 0.002701569 -0.002808019 5 1 0.000223670 0.000578595 0.001825658 6 1 0.000960268 -0.000743089 -0.000163072 7 1 0.000216285 -0.000494250 0.001815295 8 1 0.000949239 0.000667489 -0.000240284 9 6 -0.000846000 -0.005437121 0.001450632 10 1 0.000091579 -0.000783580 0.001030485 11 6 -0.000976855 0.005321212 0.001684900 12 1 0.000023525 0.000760996 0.000981386 13 1 -0.000411603 0.000085280 -0.000725909 14 1 -0.000347126 0.000051665 -0.000657293 15 6 -0.000012247 -0.000767548 0.000763647 16 1 0.000268229 -0.000294132 0.000075333 17 6 -0.000540364 0.000942326 0.000268235 18 1 0.000940082 0.000482384 0.000423320 19 6 -0.000548030 0.001474321 -0.000053125 20 6 -0.000507660 -0.001381654 -0.000024436 21 8 -0.000649676 -0.000011251 0.000002086 22 8 0.000068212 0.000491408 0.000451687 23 8 0.000055351 -0.000551774 0.000473896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437121 RMS 0.001447610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006544045 RMS 0.000575772 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 -0.01100 0.00789 0.00909 0.00968 Eigenvalues --- 0.01135 0.01195 0.01465 0.01794 0.02380 Eigenvalues --- 0.02454 0.02685 0.02798 0.02875 0.02897 Eigenvalues --- 0.03138 0.03484 0.03783 0.04166 0.04198 Eigenvalues --- 0.04832 0.05016 0.05073 0.06330 0.06422 Eigenvalues --- 0.06571 0.07180 0.07842 0.08147 0.09120 Eigenvalues --- 0.09514 0.09577 0.10510 0.11363 0.11814 Eigenvalues --- 0.13478 0.13871 0.15725 0.18779 0.20941 Eigenvalues --- 0.22333 0.24639 0.24995 0.25029 0.25723 Eigenvalues --- 0.26435 0.26846 0.27723 0.27910 0.30877 Eigenvalues --- 0.30912 0.31218 0.31838 0.33522 0.33576 Eigenvalues --- 0.34478 0.34728 0.38375 0.39883 0.42814 Eigenvalues --- 0.54128 0.95587 0.95685 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.33140 -0.32123 -0.27660 -0.25276 -0.15045 R18 R5 R10 D41 D53 1 -0.14975 -0.13938 -0.13543 0.13206 -0.12792 RFO step: Lambda0=1.940015167D-05 Lambda=-1.13494526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.01640371 RMS(Int)= 0.00058823 Iteration 2 RMS(Cart)= 0.00034621 RMS(Int)= 0.00028231 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00028231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81455 0.00080 0.00000 0.00203 0.00189 2.81644 R2 2.86783 0.00384 0.00000 0.01672 0.01724 2.88507 R3 2.12422 0.00061 0.00000 0.00638 0.00638 2.13059 R4 2.12466 0.00006 0.00000 -0.00252 -0.00261 2.12205 R5 5.10428 0.00019 0.00000 0.07601 0.07591 5.18019 R6 5.01554 0.00000 0.00000 0.02092 0.02095 5.03649 R7 2.63001 0.00179 0.00000 -0.00212 -0.00216 2.62785 R8 2.08392 -0.00039 0.00000 -0.00321 -0.00310 2.08082 R9 4.07587 0.00005 0.00000 0.06700 0.06710 4.14297 R10 4.55882 -0.00031 0.00000 -0.01164 -0.01169 4.54713 R11 2.81345 0.00093 0.00000 0.00410 0.00439 2.81783 R12 2.62940 0.00189 0.00000 0.00008 0.00013 2.62953 R13 2.08345 -0.00025 0.00000 -0.00313 -0.00300 2.08045 R14 4.08615 -0.00008 0.00000 0.01057 0.01064 4.09679 R15 4.57963 -0.00044 0.00000 -0.06532 -0.06544 4.51419 R16 2.12403 0.00066 0.00000 0.00619 0.00619 2.13022 R17 2.12436 0.00012 0.00000 -0.00303 -0.00291 2.12145 R18 5.11305 0.00015 0.00000 0.05289 0.05288 5.16593 R19 5.03625 -0.00004 0.00000 -0.02012 -0.02009 5.01615 R20 5.00395 0.00066 0.00000 0.15786 0.15765 5.16159 R21 5.02808 0.00059 0.00000 0.13358 0.13330 5.16139 R22 2.07811 0.00109 0.00000 0.00495 0.00495 2.08306 R23 2.62693 0.00654 0.00000 0.04094 0.04083 2.66776 R24 5.11070 0.00067 0.00000 0.01996 0.02002 5.13072 R25 2.07820 0.00109 0.00000 0.00524 0.00524 2.08344 R26 5.11207 0.00069 0.00000 0.00487 0.00466 5.11673 R27 4.87048 0.00015 0.00000 -0.04321 -0.04298 4.82750 R28 4.85815 0.00024 0.00000 0.01732 0.01741 4.87556 R29 2.06500 0.00047 0.00000 -0.00032 -0.00020 2.06480 R30 2.66344 0.00335 0.00000 -0.00617 -0.00665 2.65679 R31 2.81293 0.00098 0.00000 0.00205 0.00206 2.81499 R32 2.06464 0.00061 0.00000 0.00006 0.00039 2.06503 R33 2.81281 0.00101 0.00000 0.00362 0.00357 2.81638 R34 2.66080 0.00136 0.00000 0.00303 0.00307 2.66387 R35 2.30653 0.00051 0.00000 -0.00097 -0.00097 2.30555 R36 2.66056 0.00134 0.00000 0.00369 0.00377 2.66432 R37 2.30645 0.00057 0.00000 -0.00074 -0.00074 2.30571 A1 1.98327 0.00046 0.00000 0.00317 0.00312 1.98639 A2 1.89364 -0.00013 0.00000 -0.01992 -0.01945 1.87419 A3 1.90788 -0.00036 0.00000 0.01752 0.01714 1.92502 A4 1.92115 0.00006 0.00000 -0.01194 -0.01252 1.90864 A5 1.90524 0.00009 0.00000 0.01361 0.01353 1.91877 A6 1.55647 -0.00010 0.00000 -0.00938 -0.00937 1.54711 A7 1.80087 -0.00010 0.00000 -0.00629 -0.00643 1.79444 A8 1.84773 -0.00017 0.00000 -0.00283 -0.00284 1.84490 A9 2.76588 0.00000 0.00000 0.00242 0.00062 2.76650 A10 2.53993 0.00003 0.00000 0.02949 0.02882 2.56876 A11 0.92400 0.00011 0.00000 0.04674 0.04690 0.97090 A12 2.10138 -0.00025 0.00000 -0.00211 -0.00211 2.09927 A13 2.02666 0.00045 0.00000 0.00446 0.00427 2.03093 A14 2.08753 -0.00015 0.00000 0.01053 0.01012 2.09765 A15 2.15958 -0.00008 0.00000 -0.01672 -0.01698 2.14260 A16 1.44059 0.00015 0.00000 -0.02613 -0.02596 1.41463 A17 2.10108 -0.00035 0.00000 -0.00539 -0.00541 2.09567 A18 2.02738 0.00048 0.00000 0.00132 0.00148 2.02885 A19 2.08760 -0.00008 0.00000 0.00898 0.00879 2.09638 A20 2.15383 0.00001 0.00000 0.00540 0.00505 2.15888 A21 1.44404 0.00008 0.00000 -0.03078 -0.03037 1.41367 A22 1.98138 0.00052 0.00000 0.00192 0.00183 1.98321 A23 1.92087 0.00003 0.00000 -0.01472 -0.01593 1.90495 A24 1.90623 0.00010 0.00000 0.01488 0.01475 1.92098 A25 1.54511 0.00000 0.00000 0.00538 0.00523 1.55035 A26 1.78604 0.00005 0.00000 0.00859 0.00828 1.79431 A27 1.89440 -0.00017 0.00000 -0.01446 -0.01417 1.88023 A28 1.90760 -0.00039 0.00000 0.01563 0.01544 1.92304 A29 1.84862 -0.00015 0.00000 -0.00361 -0.00281 1.84581 A30 2.77384 -0.00008 0.00000 -0.01025 -0.01133 2.76251 A31 2.55575 -0.00008 0.00000 0.01727 0.01743 2.57318 A32 0.93085 0.00008 0.00000 0.04303 0.04314 0.97399 A33 2.10519 0.00012 0.00000 0.00747 0.00707 2.11226 A34 2.06431 -0.00027 0.00000 -0.00200 -0.00180 2.06250 A35 2.09983 0.00014 0.00000 -0.00276 -0.00270 2.09713 A36 2.06421 0.00035 0.00000 0.01246 0.01230 2.07652 A37 1.57699 -0.00034 0.00000 -0.01449 -0.01443 1.56256 A38 2.06461 -0.00026 0.00000 -0.00128 -0.00134 2.06327 A39 2.10517 0.00009 0.00000 0.00636 0.00636 2.11152 A40 2.09970 0.00016 0.00000 -0.00248 -0.00255 2.09716 A41 1.57175 -0.00028 0.00000 0.00525 0.00514 1.57689 A42 2.06781 0.00032 0.00000 0.00562 0.00564 2.07344 A43 0.96186 0.00033 0.00000 -0.01043 -0.01040 0.95146 A44 0.86347 0.00017 0.00000 -0.00818 -0.00824 0.85523 A45 1.58797 0.00008 0.00000 0.00122 0.00128 1.58925 A46 2.32369 0.00003 0.00000 -0.01300 -0.01292 2.31077 A47 0.90298 -0.00004 0.00000 -0.02239 -0.02221 0.88077 A48 1.87377 0.00049 0.00000 0.00347 0.00343 1.87721 A49 1.74375 -0.00011 0.00000 -0.00265 -0.00265 1.74109 A50 1.36654 0.00026 0.00000 -0.02189 -0.02191 1.34463 A51 0.99769 -0.00002 0.00000 -0.02129 -0.02110 0.97659 A52 0.92258 -0.00014 0.00000 -0.01403 -0.01386 0.90872 A53 1.72699 0.00011 0.00000 0.00226 0.00208 1.72908 A54 2.56314 -0.00003 0.00000 -0.01838 -0.01818 2.54496 A55 0.84266 0.00016 0.00000 -0.00168 -0.00179 0.84087 A56 2.09877 0.00003 0.00000 -0.04048 -0.04035 2.05842 A57 1.56516 0.00034 0.00000 0.00865 0.00863 1.57378 A58 1.42161 -0.00038 0.00000 -0.00482 -0.00487 1.41674 A59 1.30826 -0.00020 0.00000 -0.03876 -0.03858 1.26967 A60 2.31124 0.00037 0.00000 0.00297 0.00277 2.31400 A61 1.56793 -0.00003 0.00000 0.00119 0.00149 1.56942 A62 2.19931 -0.00014 0.00000 0.01016 0.00988 2.20919 A63 2.09949 0.00017 0.00000 0.00809 0.00776 2.10724 A64 1.86627 -0.00006 0.00000 0.00284 0.00248 1.86875 A65 0.89823 0.00000 0.00000 -0.01545 -0.01555 0.88267 A66 1.87902 0.00046 0.00000 0.00047 0.00055 1.87957 A67 1.74021 -0.00012 0.00000 -0.00550 -0.00543 1.73478 A68 0.96041 0.00035 0.00000 -0.00668 -0.00661 0.95380 A69 0.86146 0.00025 0.00000 -0.00128 -0.00138 0.86009 A70 1.59362 0.00001 0.00000 0.00278 0.00285 1.59647 A71 2.31882 0.00005 0.00000 -0.01215 -0.01205 2.30676 A72 1.36274 0.00029 0.00000 -0.01520 -0.01526 1.34748 A73 0.99188 0.00005 0.00000 -0.01189 -0.01201 0.97987 A74 1.73514 0.00004 0.00000 0.00419 0.00427 1.73941 A75 0.92802 -0.00016 0.00000 -0.02529 -0.02517 0.90285 A76 2.55391 0.00002 0.00000 -0.01793 -0.01793 2.53598 A77 0.84136 0.00022 0.00000 0.00467 0.00462 0.84598 A78 1.56929 0.00028 0.00000 0.00060 0.00063 1.56992 A79 2.10512 0.00000 0.00000 -0.04066 -0.04046 2.06466 A80 1.41906 -0.00038 0.00000 -0.00407 -0.00413 1.41493 A81 2.31503 0.00038 0.00000 0.00612 0.00604 2.32107 A82 1.31529 -0.00028 0.00000 -0.04009 -0.03977 1.27551 A83 1.56454 -0.00005 0.00000 -0.00734 -0.00705 1.55749 A84 2.19689 -0.00010 0.00000 0.01065 0.01008 2.20698 A85 1.86610 -0.00003 0.00000 0.00329 0.00300 1.86910 A86 2.09740 0.00015 0.00000 0.01174 0.01120 2.10860 A87 1.90482 -0.00046 0.00000 -0.00418 -0.00552 1.89930 A88 2.35081 0.00017 0.00000 0.00203 0.00231 2.35312 A89 2.02743 0.00029 0.00000 0.00153 0.00182 2.02925 A90 1.90471 -0.00043 0.00000 -0.00331 -0.00474 1.89997 A91 2.35065 0.00014 0.00000 0.00167 0.00173 2.35237 A92 2.02769 0.00029 0.00000 0.00082 0.00090 2.02859 A93 1.88246 0.00097 0.00000 0.00418 0.00269 1.88516 D1 -0.53942 -0.00021 0.00000 -0.00012 -0.00012 -0.53955 D2 2.99034 -0.00034 0.00000 -0.03787 -0.03783 2.95251 D3 1.60354 0.00008 0.00000 -0.02798 -0.02804 1.57550 D4 -1.14988 -0.00005 0.00000 -0.06573 -0.06575 -1.21563 D5 -2.67238 -0.00038 0.00000 -0.03281 -0.03307 -2.70544 D6 0.85739 -0.00051 0.00000 -0.07056 -0.07077 0.78661 D7 -0.00624 0.00000 0.00000 -0.00685 -0.00680 -0.01304 D8 2.12097 0.00017 0.00000 -0.03514 -0.03530 2.08568 D9 -2.13972 0.00006 0.00000 -0.03925 -0.03935 -2.17908 D10 -0.84341 0.00028 0.00000 0.00461 0.00470 -0.83870 D11 -1.17680 0.00016 0.00000 0.00903 0.00926 -1.16754 D12 -2.13401 -0.00020 0.00000 0.02565 0.02524 -2.10876 D13 -0.00679 -0.00003 0.00000 -0.00264 -0.00326 -0.01005 D14 2.01570 -0.00013 0.00000 -0.00675 -0.00731 2.00838 D15 -2.97117 0.00008 0.00000 0.03711 0.03674 -2.93443 D16 2.97862 -0.00004 0.00000 0.04153 0.04130 3.01992 D17 2.12817 -0.00008 0.00000 0.02797 0.02806 2.15623 D18 -2.02780 0.00009 0.00000 -0.00032 -0.00044 -2.02824 D19 -0.00531 -0.00002 0.00000 -0.00443 -0.00450 -0.00981 D20 1.29100 0.00020 0.00000 0.03943 0.03956 1.33056 D21 0.95761 0.00008 0.00000 0.04385 0.04411 1.00173 D22 0.83580 -0.00028 0.00000 -0.01225 -0.01228 0.82352 D23 2.96301 -0.00010 0.00000 -0.04054 -0.04078 2.92224 D24 -1.29768 -0.00021 0.00000 -0.04465 -0.04483 -1.34252 D25 -0.00137 0.00000 0.00000 -0.00079 -0.00078 -0.00214 D26 -0.33476 -0.00011 0.00000 0.00363 0.00378 -0.33098 D27 1.16858 -0.00018 0.00000 -0.02050 -0.02055 1.14803 D28 -2.98739 0.00000 0.00000 -0.04878 -0.04905 -3.03644 D29 -0.96490 -0.00011 0.00000 -0.05289 -0.05311 -1.01801 D30 0.33142 0.00010 0.00000 -0.00903 -0.00905 0.32236 D31 -0.00198 -0.00001 0.00000 -0.00462 -0.00450 -0.00647 D32 -1.54932 -0.00038 0.00000 -0.00783 -0.00782 -1.55714 D33 -2.62944 -0.00034 0.00000 -0.01450 -0.01445 -2.64388 D34 0.00262 -0.00001 0.00000 0.00155 0.00155 0.00417 D35 -1.99634 -0.00003 0.00000 0.00200 0.00238 -1.99396 D36 1.13939 -0.00059 0.00000 -0.11925 -0.11955 1.01984 D37 0.05926 -0.00055 0.00000 -0.12592 -0.12618 -0.06691 D38 2.69133 -0.00022 0.00000 -0.10987 -0.11019 2.58114 D39 0.69236 -0.00023 0.00000 -0.10942 -0.10935 0.58301 D40 -2.75151 -0.00003 0.00000 0.01849 0.01859 -2.73292 D41 0.56760 -0.00001 0.00000 0.00166 0.00171 0.56931 D42 -0.01150 0.00023 0.00000 0.05609 0.05631 0.04481 D43 -2.97557 0.00025 0.00000 0.03926 0.03943 -2.93614 D44 1.76054 0.00028 0.00000 0.01594 0.01613 1.77667 D45 -1.20353 0.00029 0.00000 -0.00090 -0.00076 -1.20429 D46 2.00693 -0.00045 0.00000 -0.00681 -0.00689 2.00004 D47 0.54963 0.00017 0.00000 0.01101 0.01088 0.56052 D48 -1.59225 -0.00010 0.00000 0.03921 0.04014 -1.55211 D49 2.68236 0.00038 0.00000 0.04300 0.04308 2.72544 D50 -2.97877 0.00030 0.00000 0.02660 0.02649 -2.95228 D51 1.16253 0.00003 0.00000 0.05480 0.05575 1.21828 D52 -0.84605 0.00051 0.00000 0.05860 0.05869 -0.78735 D53 -0.57122 0.00004 0.00000 -0.00755 -0.00744 -0.57866 D54 2.74697 0.00007 0.00000 -0.02386 -0.02377 2.72320 D55 2.97041 -0.00021 0.00000 -0.02186 -0.02189 2.94852 D56 0.00542 -0.00018 0.00000 -0.03817 -0.03822 -0.03280 D57 1.19761 -0.00027 0.00000 0.01013 0.00998 1.20759 D58 -1.76739 -0.00024 0.00000 -0.00618 -0.00635 -1.77374 D59 1.55561 0.00034 0.00000 0.00011 0.00007 1.55569 D60 2.63551 0.00035 0.00000 0.01088 0.01080 2.64631 D61 0.00262 -0.00001 0.00000 0.00156 0.00156 0.00418 D62 2.00500 -0.00002 0.00000 0.00366 0.00333 2.00833 D63 -1.10731 0.00054 0.00000 0.10427 0.10393 -1.00338 D64 -0.02742 0.00055 0.00000 0.11505 0.11466 0.08724 D65 -2.66030 0.00019 0.00000 0.10573 0.10542 -2.55489 D66 -0.65792 0.00018 0.00000 0.10783 0.10719 -0.55074 D67 0.96192 0.00046 0.00000 0.00948 0.00942 0.97133 D68 -0.00030 0.00002 0.00000 0.00187 0.00184 0.00154 D69 2.96527 -0.00002 0.00000 0.01906 0.01896 2.98423 D70 0.80872 -0.00028 0.00000 0.00948 0.00946 0.81818 D71 -2.96494 0.00004 0.00000 -0.01598 -0.01592 -2.98086 D72 0.00063 0.00000 0.00000 0.00120 0.00120 0.00183 D73 -2.15591 -0.00026 0.00000 -0.00838 -0.00830 -2.16421 D74 -0.80906 0.00028 0.00000 -0.01205 -0.01204 -0.82110 D75 2.15651 0.00024 0.00000 0.00514 0.00508 2.16159 D76 -0.00003 -0.00001 0.00000 -0.00444 -0.00442 -0.00445 D77 -2.50235 -0.00005 0.00000 -0.00387 -0.00398 -2.50633 D78 -2.36650 0.00013 0.00000 0.00179 0.00139 -2.36511 D79 -1.38672 -0.00008 0.00000 -0.00782 -0.00802 -1.39474 D80 -1.78307 0.00021 0.00000 -0.00125 -0.00133 -1.78440 D81 2.18516 0.00010 0.00000 0.00043 0.00036 2.18552 D82 0.31458 0.00019 0.00000 -0.00131 -0.00101 0.31357 D83 1.59572 -0.00013 0.00000 0.00423 0.00418 1.59991 D84 1.73158 0.00005 0.00000 0.00988 0.00955 1.74113 D85 2.71136 -0.00015 0.00000 0.00028 0.00014 2.71150 D86 2.31500 0.00013 0.00000 0.00684 0.00684 2.32184 D87 0.00006 0.00002 0.00000 0.00853 0.00852 0.00857 D88 -1.87053 0.00011 0.00000 0.00678 0.00715 -1.86338 D89 -1.59965 0.00021 0.00000 0.00541 0.00535 -1.59430 D90 -1.73906 0.00006 0.00000 0.00380 0.00372 -1.73535 D91 -2.71390 0.00018 0.00000 0.00441 0.00460 -2.70930 D92 0.00006 0.00002 0.00000 0.00853 0.00854 0.00860 D93 -2.31851 -0.00008 0.00000 0.01660 0.01632 -2.30219 D94 1.86994 -0.00004 0.00000 0.01196 0.01168 1.88162 D95 2.50067 0.00008 0.00000 0.00276 0.00278 2.50345 D96 2.36126 -0.00007 0.00000 0.00116 0.00115 2.36241 D97 1.38643 0.00005 0.00000 0.00176 0.00203 1.38846 D98 -2.18281 -0.00011 0.00000 0.00588 0.00597 -2.17683 D99 1.78182 -0.00021 0.00000 0.01395 0.01375 1.79556 D100 -0.31293 -0.00017 0.00000 0.00932 0.00911 -0.30381 D101 -0.51687 0.00000 0.00000 0.00548 0.00544 -0.51143 D102 -0.00147 0.00000 0.00000 -0.00086 -0.00086 -0.00233 D103 0.39795 -0.00001 0.00000 -0.00962 -0.00975 0.38819 D104 -0.96166 -0.00035 0.00000 0.00586 0.00579 -0.95587 D105 -0.52785 0.00006 0.00000 0.00622 0.00625 -0.52159 D106 1.28731 -0.00014 0.00000 -0.04286 -0.04298 1.24434 D107 -2.37333 -0.00004 0.00000 0.01010 0.01007 -2.36326 D108 -0.00055 -0.00001 0.00000 -0.00691 -0.00680 -0.00735 D109 0.51485 0.00000 0.00000 -0.01325 -0.01309 0.50175 D110 0.91427 -0.00002 0.00000 -0.02200 -0.02199 0.89228 D111 -0.44534 -0.00036 0.00000 -0.00653 -0.00645 -0.45179 D112 -0.01153 0.00005 0.00000 -0.00617 -0.00598 -0.01751 D113 1.80363 -0.00015 0.00000 -0.05524 -0.05521 1.74842 D114 -1.85701 -0.00005 0.00000 -0.00229 -0.00217 -1.85918 D115 -0.91831 0.00002 0.00000 0.01609 0.01608 -0.90223 D116 -0.40292 0.00003 0.00000 0.00976 0.00979 -0.39313 D117 -0.00350 0.00002 0.00000 0.00100 0.00089 -0.00261 D118 -1.36311 -0.00032 0.00000 0.01647 0.01643 -1.34667 D119 -0.92930 0.00009 0.00000 0.01684 0.01690 -0.91240 D120 0.88587 -0.00011 0.00000 -0.03224 -0.03233 0.85353 D121 -2.77478 -0.00002 0.00000 0.02071 0.02071 -2.75406 D122 0.44476 0.00034 0.00000 -0.00476 -0.00479 0.43997 D123 0.96016 0.00034 0.00000 -0.01110 -0.01109 0.94907 D124 1.35958 0.00033 0.00000 -0.01986 -0.01998 1.33959 D125 -0.00003 -0.00001 0.00000 -0.00438 -0.00444 -0.00447 D126 0.43378 0.00040 0.00000 -0.00402 -0.00398 0.42981 D127 2.24894 0.00020 0.00000 -0.05310 -0.05321 2.19574 D128 -1.41170 0.00029 0.00000 -0.00014 -0.00016 -1.41186 D129 0.00935 -0.00006 0.00000 -0.01369 -0.01373 -0.00438 D130 0.52474 -0.00006 0.00000 -0.02003 -0.02002 0.50472 D131 0.92416 -0.00007 0.00000 -0.02879 -0.02892 0.89524 D132 -0.43545 -0.00041 0.00000 -0.01331 -0.01338 -0.44882 D133 -0.00164 0.00000 0.00000 -0.01295 -0.01291 -0.01455 D134 1.81353 -0.00020 0.00000 -0.06203 -0.06214 1.75138 D135 -1.84712 -0.00010 0.00000 -0.00907 -0.00910 -1.85621 D136 -1.79313 0.00006 0.00000 0.03656 0.03662 -1.75650 D137 -1.27774 0.00007 0.00000 0.03023 0.03033 -1.24740 D138 -0.87832 0.00006 0.00000 0.02147 0.02143 -0.85688 D139 -2.23792 -0.00029 0.00000 0.03695 0.03698 -2.20094 D140 -1.80411 0.00012 0.00000 0.03731 0.03744 -1.76667 D141 0.01105 -0.00008 0.00000 -0.01177 -0.01179 -0.00074 D142 2.63359 0.00002 0.00000 0.04118 0.04126 2.67485 D143 1.85782 0.00004 0.00000 -0.00729 -0.00734 1.85048 D144 2.37321 0.00005 0.00000 -0.01363 -0.01363 2.35958 D145 2.77263 0.00004 0.00000 -0.02238 -0.02253 2.75010 D146 1.41303 -0.00030 0.00000 -0.00691 -0.00699 1.40604 D147 1.84684 0.00011 0.00000 -0.00655 -0.00652 1.84032 D148 -2.62119 -0.00010 0.00000 -0.05562 -0.05575 -2.67694 D149 0.00136 0.00000 0.00000 -0.00267 -0.00271 -0.00135 D150 1.86844 0.00001 0.00000 0.05549 0.05526 1.92370 D151 -1.29206 0.00000 0.00000 -0.00316 -0.00336 -1.29542 D152 1.93221 0.00041 0.00000 0.06231 0.06216 1.99437 D153 -1.22829 0.00040 0.00000 0.00366 0.00354 -1.22475 D154 2.42229 0.00003 0.00000 0.03113 0.03131 2.45360 D155 -0.73821 0.00002 0.00000 -0.02752 -0.02731 -0.76552 D156 1.50171 0.00019 0.00000 0.06588 0.06590 1.56761 D157 -1.65879 0.00018 0.00000 0.00722 0.00728 -1.65151 D158 2.33488 0.00030 0.00000 0.06329 0.06310 2.39799 D159 -0.82561 0.00029 0.00000 0.00463 0.00448 -0.82113 D160 -2.68455 0.00002 0.00000 0.01702 0.01697 -2.66758 D161 0.43814 0.00001 0.00000 -0.04163 -0.04165 0.39649 D162 -0.01735 -0.00007 0.00000 0.05870 0.05871 0.04135 D163 3.10534 -0.00007 0.00000 0.00005 0.00009 3.10542 D164 -1.93877 -0.00038 0.00000 -0.05352 -0.05348 -1.99225 D165 1.22129 -0.00040 0.00000 -0.00837 -0.00837 1.21292 D166 -1.87600 0.00005 0.00000 -0.05426 -0.05403 -1.93003 D167 1.28406 0.00003 0.00000 -0.00911 -0.00892 1.27513 D168 -2.42687 0.00000 0.00000 -0.03468 -0.03482 -2.46169 D169 0.73319 -0.00002 0.00000 0.01047 0.01029 0.74348 D170 -1.50761 -0.00012 0.00000 -0.05298 -0.05299 -1.56060 D171 1.65244 -0.00014 0.00000 -0.00783 -0.00788 1.64457 D172 -2.33981 -0.00031 0.00000 -0.05869 -0.05858 -2.39839 D173 0.82025 -0.00033 0.00000 -0.01354 -0.01347 0.80677 D174 0.01506 0.00006 0.00000 -0.05417 -0.05413 -0.03907 D175 -3.10807 0.00004 0.00000 -0.00903 -0.00902 -3.11709 D176 2.67306 0.00007 0.00000 -0.00503 -0.00490 2.66817 D177 -0.45006 0.00005 0.00000 0.04011 0.04021 -0.40985 D178 -0.02591 -0.00012 0.00000 0.09084 0.09091 0.06500 D179 3.10106 -0.00010 0.00000 0.05510 0.05526 -3.12687 D180 0.02676 0.00012 0.00000 -0.09250 -0.09263 -0.06587 D181 -3.09986 0.00013 0.00000 -0.04605 -0.04628 3.13705 Item Value Threshold Converged? Maximum Force 0.006544 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.102668 0.001800 NO RMS Displacement 0.016377 0.001200 NO Predicted change in Energy=-3.068939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403657 -0.785971 -0.496335 2 6 0 1.304017 -1.380773 0.315014 3 6 0 1.313374 1.345375 0.308620 4 6 0 2.415950 0.740687 -0.492728 5 1 0 3.377335 -1.168515 -0.075882 6 1 0 2.358235 -1.166041 -1.552025 7 1 0 3.392414 1.101522 -0.060246 8 1 0 2.387096 1.128563 -1.545821 9 6 0 0.828028 -0.720069 1.442255 10 1 0 0.319259 -1.270189 2.250716 11 6 0 0.833717 0.691634 1.439456 12 1 0 0.330808 1.249155 2.246785 13 1 0 1.166847 2.430482 0.194100 14 1 0 1.139694 -2.463150 0.197018 15 6 0 -0.282675 -0.698132 -1.035123 16 1 0 0.146869 -1.355853 -1.794572 17 6 0 -0.262989 0.707642 -1.036103 18 1 0 0.186095 1.350129 -1.797470 19 6 0 -1.447939 1.162842 -0.255159 20 6 0 -1.478366 -1.118192 -0.252263 21 8 0 -2.183585 0.032603 0.155355 22 8 0 -1.919206 2.249406 0.037760 23 8 0 -1.984778 -2.190667 0.034198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490398 0.000000 3 C 2.525729 2.726172 0.000000 4 C 1.526712 2.527733 1.491134 0.000000 5 H 1.127461 2.120495 3.275274 2.177860 0.000000 6 H 1.122942 2.154837 3.295595 2.181984 1.793758 7 H 2.174958 3.265579 2.125543 1.127264 2.270140 8 H 2.183377 3.306438 2.153796 1.122623 2.901354 9 C 2.499016 1.390600 2.405566 2.898183 3.000802 10 H 3.482164 2.174607 3.406050 3.995775 3.843855 11 C 2.897467 2.404250 1.391488 2.497840 3.496626 12 H 3.995391 3.405201 2.175127 3.480128 4.530037 13 H 3.514537 3.815639 1.100928 2.210746 4.232248 14 H 2.211622 1.101120 3.814117 3.516981 2.599537 15 C 2.741239 2.192364 2.920435 3.105957 3.812751 16 H 2.665198 2.406235 3.616737 3.352463 3.664000 17 C 3.103745 2.939814 2.167927 2.733690 4.206417 18 H 3.342673 3.629072 2.388807 2.654435 4.414911 19 C 4.323289 3.790559 2.824184 3.894136 5.361961 20 C 3.903851 2.851738 3.765312 4.321916 4.859164 21 O 4.705056 3.766496 3.738394 4.698629 5.693855 22 O 5.309041 4.862534 3.367524 4.620739 6.304636 23 O 4.638211 3.398670 4.843213 5.313840 5.459777 6 7 8 9 10 6 H 0.000000 7 H 2.904612 0.000000 8 H 2.294793 1.793969 0.000000 9 C 3.392070 3.485940 3.844051 0.000000 10 H 4.316145 4.517725 4.944052 1.102309 0.000000 11 C 3.837196 2.994002 3.393490 1.411717 2.184389 12 H 4.937063 3.836355 4.315869 2.184568 2.519373 13 H 4.171731 2.604607 2.492253 3.405681 4.317759 14 H 2.495293 4.224668 4.182571 2.164736 2.512756 15 C 2.731397 4.206592 3.274950 2.715059 3.389146 16 H 2.232711 4.424945 3.354522 3.368271 4.049866 17 C 3.263078 3.803867 2.731288 3.061199 3.879950 18 H 3.333099 3.655165 2.226393 3.897899 4.824065 19 C 4.646775 4.844664 4.046539 3.406845 3.914337 20 C 4.051072 5.356165 4.654353 2.889524 3.085363 21 O 4.998002 5.681623 4.998625 3.360422 3.514546 22 O 5.699929 5.435122 4.723162 4.282252 4.721806 23 O 4.735792 6.305682 5.712007 3.472342 3.326984 11 12 13 14 15 11 C 0.000000 12 H 1.102510 0.000000 13 H 2.164598 2.511576 0.000000 14 H 3.404399 4.317065 4.893709 0.000000 15 C 3.049807 3.865127 3.660646 2.580038 0.000000 16 H 3.888818 4.811701 4.396761 2.485607 1.092643 17 C 2.707658 3.379821 2.554605 3.679950 1.405912 18 H 3.366114 4.048103 2.468884 4.407770 2.235238 19 C 2.880922 3.071012 2.940382 4.477514 2.330109 20 C 3.388674 3.888790 4.448537 2.977415 1.489631 21 O 3.344749 3.489449 4.120282 4.156285 2.358956 22 O 3.459768 3.308000 3.095312 5.620535 3.537978 23 O 4.269230 4.699985 5.595832 3.140554 2.503650 16 17 18 19 20 16 H 0.000000 17 C 2.236352 0.000000 18 H 2.706268 1.092769 0.000000 19 C 3.355150 1.490365 2.254743 0.000000 20 C 2.253129 2.329211 3.354208 2.281240 0.000000 21 O 3.340815 2.358801 3.341374 1.409659 1.409899 22 O 4.541365 2.504650 2.934120 1.220047 3.408691 23 O 2.930057 3.536991 4.539266 3.408511 1.220129 21 22 23 21 O 0.000000 22 O 2.235607 0.000000 23 O 2.235427 4.440559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410366 -0.751051 -0.522910 2 6 0 1.330115 -1.364023 0.300867 3 6 0 1.298228 1.361962 0.300273 4 6 0 2.399650 0.775608 -0.516145 5 1 0 3.394915 -1.119656 -0.115528 6 1 0 2.357424 -1.129673 -1.578771 7 1 0 3.375913 1.150313 -0.095156 8 1 0 2.351711 1.165087 -1.567949 9 6 0 0.858408 -0.712828 1.435417 10 1 0 0.368204 -1.272181 2.248996 11 6 0 0.842745 0.698802 1.435611 12 1 0 0.341661 1.247052 2.250389 13 1 0 1.133906 2.444953 0.189953 14 1 0 1.180684 -2.448526 0.182592 15 6 0 -0.283545 -0.702787 -1.027789 16 1 0 0.146303 -1.352430 -1.793989 17 6 0 -0.285101 0.703124 -1.025965 18 1 0 0.144627 1.353836 -1.791505 19 6 0 -1.466881 1.138801 -0.229242 20 6 0 -1.462825 -1.142434 -0.230915 21 8 0 -2.180161 -0.003246 0.188008 22 8 0 -1.950783 2.217530 0.071919 23 8 0 -1.949345 -2.223011 0.059543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555270 0.8537591 0.6475390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0490112709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511005770188E-01 A.U. after 15 cycles Convg = 0.2700D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200791 0.001578934 -0.000258544 2 6 0.001542412 0.003383682 0.005913749 3 6 0.003424735 -0.002789540 0.007158875 4 6 -0.000068202 -0.002333994 0.000055391 5 1 -0.000675111 0.001083054 0.000519149 6 1 -0.000843020 0.000439593 0.000119725 7 1 -0.000997996 -0.000606600 0.000699907 8 1 -0.000670715 -0.000596576 -0.000099662 9 6 0.001893439 0.007320885 -0.003320689 10 1 0.000225292 0.001143001 -0.001527630 11 6 0.001863484 -0.007180451 -0.002670034 12 1 0.000186823 -0.001218958 -0.001638749 13 1 0.000108306 0.000938534 0.000219298 14 1 0.000215224 -0.000562127 0.000143450 15 6 -0.002323071 0.005507334 -0.000788254 16 1 0.000258455 0.000011815 0.000708516 17 6 -0.002536513 -0.005968396 -0.001148436 18 1 -0.000169960 0.000088320 0.000153482 19 6 -0.002925312 -0.001720629 -0.005427242 20 6 -0.003132724 0.001329322 -0.006511386 21 8 0.002964534 0.000124918 0.004528145 22 8 0.000636886 0.000440624 0.001334947 23 8 0.000822243 -0.000412745 0.001835994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320885 RMS 0.002648223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009052469 RMS 0.000862243 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 3 4 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04275 0.00190 0.00747 0.00846 0.00913 Eigenvalues --- 0.01163 0.01230 0.01540 0.01809 0.02391 Eigenvalues --- 0.02509 0.02700 0.02805 0.02854 0.02945 Eigenvalues --- 0.03124 0.03451 0.03742 0.04095 0.04135 Eigenvalues --- 0.04813 0.04999 0.05131 0.06318 0.06465 Eigenvalues --- 0.06704 0.07261 0.07840 0.08163 0.09174 Eigenvalues --- 0.09385 0.09533 0.09933 0.10868 0.11814 Eigenvalues --- 0.13456 0.13797 0.15813 0.18860 0.21049 Eigenvalues --- 0.22741 0.24764 0.24924 0.24981 0.25869 Eigenvalues --- 0.26580 0.26952 0.28098 0.28234 0.30877 Eigenvalues --- 0.30911 0.31218 0.31648 0.33535 0.33576 Eigenvalues --- 0.34459 0.34756 0.38446 0.40149 0.42780 Eigenvalues --- 0.54875 0.95587 0.95698 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.32962 -0.32064 -0.24126 -0.24123 -0.14440 R5 D41 D127 D139 D53 1 -0.14395 0.12779 0.12483 -0.12379 -0.12352 RFO step: Lambda0=3.844616867D-04 Lambda=-1.35483985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927720 RMS(Int)= 0.00035207 Iteration 2 RMS(Cart)= 0.00023162 RMS(Int)= 0.00015604 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81644 -0.00130 0.00000 0.00175 0.00188 2.81832 R2 2.88507 -0.00505 0.00000 -0.00488 -0.00468 2.88038 R3 2.13059 -0.00076 0.00000 -0.00175 -0.00175 2.12884 R4 2.12205 0.00012 0.00000 -0.00148 -0.00147 2.12058 R5 5.18019 0.00029 0.00000 -0.00550 -0.00556 5.17463 R6 5.03649 0.00022 0.00000 0.02388 0.02384 5.06034 R7 2.62785 -0.00340 0.00000 0.00417 0.00424 2.63209 R8 2.08082 0.00068 0.00000 0.00198 0.00197 2.08279 R9 4.14297 0.00098 0.00000 -0.04682 -0.04686 4.09611 R10 4.54713 0.00087 0.00000 -0.01357 -0.01362 4.53350 R11 2.81783 -0.00143 0.00000 0.00019 0.00017 2.81800 R12 2.62953 -0.00336 0.00000 0.00232 0.00235 2.63188 R13 2.08045 0.00078 0.00000 0.00228 0.00227 2.08272 R14 4.09679 0.00152 0.00000 0.00534 0.00531 4.10210 R15 4.51419 0.00128 0.00000 0.02904 0.02901 4.54320 R16 2.13022 -0.00079 0.00000 -0.00112 -0.00112 2.12910 R17 2.12145 0.00023 0.00000 -0.00118 -0.00114 2.12031 R18 5.16593 0.00030 0.00000 0.01242 0.01234 5.17827 R19 5.01615 0.00022 0.00000 0.03812 0.03809 5.05424 R20 5.16159 -0.00040 0.00000 0.00327 0.00335 5.16494 R21 5.16139 -0.00034 0.00000 0.02705 0.02709 5.18848 R22 2.08306 -0.00179 0.00000 -0.00210 -0.00210 2.08097 R23 2.66776 -0.00905 0.00000 -0.02037 -0.02037 2.64739 R24 5.13072 -0.00058 0.00000 -0.01964 -0.01969 5.11103 R25 2.08344 -0.00190 0.00000 -0.00248 -0.00248 2.08096 R26 5.11673 -0.00036 0.00000 0.00304 0.00291 5.11964 R27 4.82750 0.00082 0.00000 0.02315 0.02321 4.85072 R28 4.87556 0.00031 0.00000 -0.03137 -0.03124 4.84432 R29 2.06480 -0.00081 0.00000 0.00068 0.00080 2.06560 R30 2.65679 -0.00521 0.00000 0.00132 0.00100 2.65779 R31 2.81499 -0.00035 0.00000 -0.00254 -0.00249 2.81250 R32 2.06503 -0.00075 0.00000 0.00035 0.00048 2.06552 R33 2.81638 -0.00029 0.00000 -0.00431 -0.00442 2.81196 R34 2.66387 -0.00147 0.00000 -0.00306 -0.00300 2.66086 R35 2.30555 0.00047 0.00000 -0.00037 -0.00037 2.30519 R36 2.66432 -0.00127 0.00000 -0.00383 -0.00368 2.66064 R37 2.30571 0.00045 0.00000 -0.00058 -0.00058 2.30513 A1 1.98639 -0.00070 0.00000 -0.00395 -0.00393 1.98245 A2 1.87419 0.00015 0.00000 -0.00269 -0.00267 1.87152 A3 1.92502 0.00055 0.00000 -0.00244 -0.00247 1.92255 A4 1.90864 -0.00031 0.00000 -0.00737 -0.00787 1.90077 A5 1.91877 0.00003 0.00000 0.00200 0.00207 1.92084 A6 1.54711 0.00002 0.00000 0.00717 0.00711 1.55422 A7 1.79444 0.00007 0.00000 0.00642 0.00637 1.80081 A8 1.84490 0.00035 0.00000 0.01574 0.01611 1.86101 A9 2.76650 0.00028 0.00000 -0.01218 -0.01234 2.75416 A10 2.56876 0.00027 0.00000 0.00526 0.00545 2.57421 A11 0.97090 -0.00010 0.00000 0.00420 0.00426 0.97516 A12 2.09927 0.00018 0.00000 -0.00524 -0.00539 2.09388 A13 2.03093 -0.00068 0.00000 -0.00292 -0.00307 2.02786 A14 2.09765 0.00055 0.00000 -0.00204 -0.00223 2.09542 A15 2.14260 0.00001 0.00000 0.01053 0.01049 2.15309 A16 1.41463 -0.00043 0.00000 0.00328 0.00338 1.41801 A17 2.09567 0.00024 0.00000 -0.00368 -0.00371 2.09197 A18 2.02885 -0.00053 0.00000 0.00008 0.00005 2.02890 A19 2.09638 0.00044 0.00000 -0.00077 -0.00079 2.09559 A20 2.15888 -0.00014 0.00000 -0.00432 -0.00436 2.15452 A21 1.41367 -0.00040 0.00000 0.01073 0.01080 1.42448 A22 1.98321 -0.00056 0.00000 -0.00088 -0.00092 1.98230 A23 1.90495 -0.00006 0.00000 -0.00408 -0.00444 1.90051 A24 1.92098 -0.00018 0.00000 0.00025 0.00033 1.92132 A25 1.55035 -0.00005 0.00000 -0.00596 -0.00600 1.54435 A26 1.79431 -0.00003 0.00000 -0.00986 -0.00988 1.78444 A27 1.88023 -0.00022 0.00000 -0.01100 -0.01089 1.86933 A28 1.92304 0.00069 0.00000 0.00073 0.00071 1.92376 A29 1.84581 0.00039 0.00000 0.01592 0.01608 1.86189 A30 2.76251 0.00009 0.00000 -0.00429 -0.00478 2.75773 A31 2.57318 0.00013 0.00000 0.01790 0.01797 2.59116 A32 0.97399 -0.00008 0.00000 0.00764 0.00773 0.98172 A33 2.11226 -0.00038 0.00000 -0.00503 -0.00510 2.10717 A34 2.06250 0.00070 0.00000 0.00062 0.00065 2.06315 A35 2.09713 -0.00030 0.00000 0.00314 0.00315 2.10028 A36 2.07652 -0.00056 0.00000 -0.00843 -0.00846 2.06806 A37 1.56256 0.00051 0.00000 0.00982 0.00981 1.57237 A38 2.06327 0.00053 0.00000 -0.00030 -0.00029 2.06298 A39 2.11152 -0.00033 0.00000 -0.00390 -0.00390 2.10762 A40 2.09716 -0.00018 0.00000 0.00295 0.00290 2.10006 A41 1.57689 0.00023 0.00000 -0.00561 -0.00565 1.57124 A42 2.07344 -0.00050 0.00000 -0.00313 -0.00310 2.07034 A43 0.95146 -0.00080 0.00000 0.00205 0.00206 0.95351 A44 0.85523 -0.00038 0.00000 0.00289 0.00286 0.85810 A45 1.58925 -0.00003 0.00000 -0.00101 -0.00095 1.58830 A46 2.31077 -0.00018 0.00000 0.00587 0.00592 2.31669 A47 0.88077 -0.00006 0.00000 0.00120 0.00115 0.88192 A48 1.87721 -0.00069 0.00000 0.00009 0.00012 1.87732 A49 1.74109 0.00009 0.00000 0.00557 0.00566 1.74675 A50 1.34463 -0.00071 0.00000 0.00266 0.00264 1.34727 A51 0.97659 -0.00017 0.00000 0.00330 0.00325 0.97985 A52 0.90872 0.00007 0.00000 0.01401 0.01401 0.92273 A53 1.72908 -0.00001 0.00000 -0.00333 -0.00325 1.72583 A54 2.54496 -0.00022 0.00000 0.00739 0.00745 2.55241 A55 0.84087 -0.00037 0.00000 0.00509 0.00508 0.84594 A56 2.05842 -0.00052 0.00000 0.01739 0.01740 2.07582 A57 1.57378 -0.00045 0.00000 -0.00137 -0.00133 1.57245 A58 1.41674 0.00077 0.00000 0.00372 0.00372 1.42047 A59 1.26967 -0.00002 0.00000 0.01138 0.01139 1.28106 A60 2.31400 -0.00053 0.00000 0.00318 0.00321 2.31721 A61 1.56942 -0.00003 0.00000 0.00401 0.00412 1.57353 A62 2.20919 0.00042 0.00000 -0.00420 -0.00427 2.20492 A63 2.10724 -0.00044 0.00000 -0.00466 -0.00474 2.10250 A64 1.86875 0.00019 0.00000 -0.00128 -0.00142 1.86733 A65 0.88267 -0.00005 0.00000 -0.00444 -0.00444 0.87823 A66 1.87957 -0.00057 0.00000 -0.00136 -0.00133 1.87824 A67 1.73478 0.00012 0.00000 0.00478 0.00484 1.73963 A68 0.95380 -0.00083 0.00000 -0.00220 -0.00218 0.95162 A69 0.86009 -0.00039 0.00000 -0.00265 -0.00265 0.85743 A70 1.59647 0.00006 0.00000 -0.00023 -0.00021 1.59626 A71 2.30676 -0.00020 0.00000 0.00311 0.00317 2.30993 A72 1.34748 -0.00071 0.00000 -0.00433 -0.00432 1.34317 A73 0.97987 -0.00013 0.00000 -0.00450 -0.00451 0.97536 A74 1.73941 0.00002 0.00000 0.00183 0.00186 1.74126 A75 0.90285 0.00005 0.00000 0.01306 0.01311 0.91596 A76 2.53598 -0.00016 0.00000 -0.00043 -0.00032 2.53566 A77 0.84598 -0.00044 0.00000 -0.00143 -0.00143 0.84455 A78 1.56992 -0.00030 0.00000 -0.00282 -0.00282 1.56710 A79 2.06466 -0.00059 0.00000 0.01318 0.01320 2.07786 A80 1.41493 0.00075 0.00000 0.00577 0.00577 1.42070 A81 2.32107 -0.00044 0.00000 -0.00373 -0.00373 2.31735 A82 1.27551 -0.00002 0.00000 0.01323 0.01327 1.28878 A83 1.55749 -0.00001 0.00000 0.00424 0.00436 1.56185 A84 2.20698 0.00039 0.00000 -0.00168 -0.00172 2.20526 A85 1.86910 0.00012 0.00000 -0.00108 -0.00124 1.86786 A86 2.10860 -0.00039 0.00000 -0.00544 -0.00544 2.10316 A87 1.89930 0.00066 0.00000 0.00495 0.00365 1.90295 A88 2.35312 -0.00030 0.00000 -0.00085 -0.00091 2.35221 A89 2.02925 -0.00030 0.00000 -0.00117 -0.00123 2.02802 A90 1.89997 0.00059 0.00000 0.00452 0.00314 1.90311 A91 2.35237 -0.00009 0.00000 0.00005 -0.00046 2.35191 A92 2.02859 -0.00042 0.00000 0.00009 -0.00043 2.02816 A93 1.88516 -0.00149 0.00000 -0.00093 -0.00178 1.88338 D1 -0.53955 0.00047 0.00000 -0.01511 -0.01501 -0.55455 D2 2.95251 0.00023 0.00000 0.01639 0.01645 2.96896 D3 1.57550 -0.00026 0.00000 -0.02882 -0.02922 1.54628 D4 -1.21563 -0.00050 0.00000 0.00269 0.00223 -1.21339 D5 -2.70544 0.00052 0.00000 -0.01292 -0.01289 -2.71834 D6 0.78661 0.00028 0.00000 0.01859 0.01856 0.80518 D7 -0.01304 0.00009 0.00000 0.00299 0.00299 -0.01004 D8 2.08568 -0.00059 0.00000 -0.01449 -0.01453 2.07115 D9 -2.17908 -0.00026 0.00000 0.00248 0.00247 -2.17661 D10 -0.83870 -0.00060 0.00000 0.00839 0.00841 -0.83029 D11 -1.16754 -0.00036 0.00000 0.00779 0.00783 -1.15971 D12 -2.10876 0.00059 0.00000 0.01429 0.01449 -2.09428 D13 -0.01005 -0.00009 0.00000 -0.00318 -0.00303 -0.01308 D14 2.00838 0.00024 0.00000 0.01378 0.01396 2.02235 D15 -2.93443 -0.00010 0.00000 0.01969 0.01991 -2.91452 D16 3.01992 0.00014 0.00000 0.01909 0.01933 3.03925 D17 2.15623 0.00033 0.00000 -0.00158 -0.00156 2.15467 D18 -2.02824 -0.00036 0.00000 -0.01906 -0.01908 -2.04732 D19 -0.00981 -0.00002 0.00000 -0.00209 -0.00208 -0.01189 D20 1.33056 -0.00036 0.00000 0.00381 0.00386 1.33442 D21 1.00173 -0.00013 0.00000 0.00322 0.00328 1.00501 D22 0.82352 0.00068 0.00000 -0.00850 -0.00852 0.81500 D23 2.92224 -0.00001 0.00000 -0.02597 -0.02604 2.89619 D24 -1.34252 0.00033 0.00000 -0.00901 -0.00905 -1.35156 D25 -0.00214 -0.00001 0.00000 -0.00310 -0.00311 -0.00525 D26 -0.33098 0.00022 0.00000 -0.00370 -0.00369 -0.33467 D27 1.14803 0.00041 0.00000 -0.00797 -0.00801 1.14002 D28 -3.03644 -0.00027 0.00000 -0.02544 -0.02552 -3.06197 D29 -1.01801 0.00006 0.00000 -0.00848 -0.00853 -1.02654 D30 0.32236 -0.00028 0.00000 -0.00257 -0.00259 0.31978 D31 -0.00647 -0.00004 0.00000 -0.00317 -0.00317 -0.00964 D32 -1.55714 0.00059 0.00000 0.00695 0.00696 -1.55017 D33 -2.64388 0.00048 0.00000 0.00222 0.00226 -2.64162 D34 0.00417 0.00003 0.00000 0.00603 0.00606 0.01023 D35 -1.99396 -0.00013 0.00000 0.00631 0.00646 -1.98750 D36 1.01984 0.00032 0.00000 -0.04306 -0.04287 0.97697 D37 -0.06691 0.00021 0.00000 -0.04778 -0.04757 -0.11448 D38 2.58114 -0.00024 0.00000 -0.04397 -0.04377 2.53737 D39 0.58301 -0.00040 0.00000 -0.04370 -0.04337 0.53964 D40 -2.73292 0.00001 0.00000 0.00851 0.00849 -2.72443 D41 0.56931 -0.00012 0.00000 0.01716 0.01710 0.58641 D42 0.04481 0.00001 0.00000 -0.02440 -0.02438 0.02043 D43 -2.93614 -0.00012 0.00000 -0.01575 -0.01578 -2.95192 D44 1.77667 -0.00017 0.00000 -0.01410 -0.01408 1.76258 D45 -1.20429 -0.00030 0.00000 -0.00545 -0.00548 -1.20977 D46 2.00004 0.00051 0.00000 0.00322 0.00327 2.00331 D47 0.56052 -0.00058 0.00000 0.00911 0.00907 0.56959 D48 -1.55211 0.00000 0.00000 0.02256 0.02278 -1.52933 D49 2.72544 -0.00070 0.00000 0.00936 0.00939 2.73482 D50 -2.95228 -0.00006 0.00000 -0.00349 -0.00352 -2.95580 D51 1.21828 0.00052 0.00000 0.00996 0.01018 1.22847 D52 -0.78735 -0.00018 0.00000 -0.00323 -0.00321 -0.79056 D53 -0.57866 0.00021 0.00000 -0.00984 -0.00983 -0.58849 D54 2.72320 0.00011 0.00000 -0.00128 -0.00127 2.72193 D55 2.94852 -0.00013 0.00000 0.00310 0.00311 2.95163 D56 -0.03280 -0.00022 0.00000 0.01166 0.01166 -0.02114 D57 1.20759 0.00018 0.00000 -0.00820 -0.00825 1.19934 D58 -1.77374 0.00009 0.00000 0.00036 0.00031 -1.77343 D59 1.55569 -0.00041 0.00000 0.00265 0.00263 1.55832 D60 2.64631 -0.00037 0.00000 0.00295 0.00293 2.64924 D61 0.00418 0.00003 0.00000 0.00604 0.00604 0.01022 D62 2.00833 0.00018 0.00000 0.00566 0.00548 2.01382 D63 -1.00338 -0.00026 0.00000 0.06477 0.06472 -0.93866 D64 0.08724 -0.00023 0.00000 0.06507 0.06502 0.15226 D65 -2.55489 0.00018 0.00000 0.06816 0.06813 -2.48676 D66 -0.55074 0.00032 0.00000 0.06778 0.06757 -0.48317 D67 0.97133 -0.00019 0.00000 -0.00414 -0.00409 0.96724 D68 0.00154 -0.00003 0.00000 -0.00364 -0.00365 -0.00211 D69 2.98423 0.00004 0.00000 -0.01278 -0.01281 2.97142 D70 0.81818 0.00056 0.00000 -0.00617 -0.00619 0.81200 D71 -2.98086 -0.00015 0.00000 0.00571 0.00570 -2.97515 D72 0.00183 -0.00007 0.00000 -0.00343 -0.00346 -0.00162 D73 -2.16421 0.00045 0.00000 0.00318 0.00317 -2.16104 D74 -0.82110 -0.00059 0.00000 0.00345 0.00345 -0.81765 D75 2.16159 -0.00052 0.00000 -0.00569 -0.00571 2.15588 D76 -0.00445 0.00000 0.00000 0.00092 0.00092 -0.00354 D77 -2.50633 0.00008 0.00000 0.00514 0.00511 -2.50122 D78 -2.36511 -0.00009 0.00000 0.00223 0.00224 -2.36287 D79 -1.39474 0.00021 0.00000 0.00603 0.00596 -1.38877 D80 -1.78440 -0.00028 0.00000 0.00779 0.00779 -1.77661 D81 2.18552 -0.00022 0.00000 0.00543 0.00536 2.19088 D82 0.31357 -0.00045 0.00000 0.00667 0.00675 0.32032 D83 1.59991 0.00030 0.00000 -0.00205 -0.00201 1.59790 D84 1.74113 0.00013 0.00000 -0.00496 -0.00488 1.73625 D85 2.71150 0.00043 0.00000 -0.00116 -0.00115 2.71035 D86 2.32184 -0.00005 0.00000 0.00060 0.00067 2.32251 D87 0.00857 0.00001 0.00000 -0.00176 -0.00176 0.00681 D88 -1.86338 -0.00022 0.00000 -0.00052 -0.00037 -1.86374 D89 -1.59430 -0.00029 0.00000 -0.00358 -0.00361 -1.59791 D90 -1.73535 -0.00011 0.00000 -0.00451 -0.00454 -1.73989 D91 -2.70930 -0.00044 0.00000 -0.00183 -0.00184 -2.71113 D92 0.00860 0.00001 0.00000 -0.00181 -0.00180 0.00680 D93 -2.30219 0.00002 0.00000 -0.00413 -0.00414 -2.30633 D94 1.88162 0.00015 0.00000 -0.00272 -0.00289 1.87873 D95 2.50345 -0.00004 0.00000 -0.00211 -0.00210 2.50135 D96 2.36241 0.00014 0.00000 -0.00303 -0.00304 2.35937 D97 1.38846 -0.00018 0.00000 -0.00035 -0.00033 1.38813 D98 -2.17683 0.00026 0.00000 -0.00033 -0.00029 -2.17712 D99 1.79556 0.00028 0.00000 -0.00266 -0.00264 1.79293 D100 -0.30381 0.00040 0.00000 -0.00125 -0.00138 -0.30519 D101 -0.51143 0.00008 0.00000 -0.00193 -0.00193 -0.51336 D102 -0.00233 -0.00001 0.00000 -0.00336 -0.00336 -0.00569 D103 0.38819 0.00005 0.00000 -0.00604 -0.00605 0.38214 D104 -0.95587 0.00082 0.00000 -0.00108 -0.00109 -0.95696 D105 -0.52159 -0.00001 0.00000 -0.00330 -0.00332 -0.52491 D106 1.24434 -0.00003 0.00000 0.01329 0.01329 1.25763 D107 -2.36326 0.00013 0.00000 -0.00630 -0.00633 -2.36958 D108 -0.00735 0.00003 0.00000 -0.00215 -0.00217 -0.00952 D109 0.50175 -0.00006 0.00000 -0.00358 -0.00360 0.49815 D110 0.89228 0.00000 0.00000 -0.00626 -0.00629 0.88599 D111 -0.45179 0.00078 0.00000 -0.00130 -0.00133 -0.45312 D112 -0.01751 -0.00006 0.00000 -0.00352 -0.00356 -0.02107 D113 1.74842 -0.00008 0.00000 0.01307 0.01305 1.76147 D114 -1.85918 0.00008 0.00000 -0.00652 -0.00657 -1.86574 D115 -0.90223 0.00006 0.00000 -0.00248 -0.00247 -0.90471 D116 -0.39313 -0.00003 0.00000 -0.00391 -0.00390 -0.39703 D117 -0.00261 0.00003 0.00000 -0.00660 -0.00659 -0.00920 D118 -1.34667 0.00080 0.00000 -0.00163 -0.00163 -1.34830 D119 -0.91240 -0.00003 0.00000 -0.00385 -0.00385 -0.91625 D120 0.85353 -0.00005 0.00000 0.01274 0.01276 0.86629 D121 -2.75406 0.00011 0.00000 -0.00686 -0.00686 -2.76093 D122 0.43997 -0.00073 0.00000 0.00011 0.00011 0.44007 D123 0.94907 -0.00083 0.00000 -0.00133 -0.00132 0.94775 D124 1.33959 -0.00076 0.00000 -0.00401 -0.00401 1.33558 D125 -0.00447 0.00001 0.00000 0.00096 0.00095 -0.00352 D126 0.42981 -0.00082 0.00000 -0.00127 -0.00128 0.42853 D127 2.19574 -0.00084 0.00000 0.01532 0.01533 2.21107 D128 -1.41186 -0.00068 0.00000 -0.00427 -0.00429 -1.41615 D129 -0.00438 0.00009 0.00000 -0.00285 -0.00285 -0.00723 D130 0.50472 0.00000 0.00000 -0.00428 -0.00428 0.50044 D131 0.89524 0.00006 0.00000 -0.00696 -0.00697 0.88827 D132 -0.44882 0.00083 0.00000 -0.00200 -0.00201 -0.45083 D133 -0.01455 0.00000 0.00000 -0.00422 -0.00423 -0.01878 D134 1.75138 -0.00002 0.00000 0.01237 0.01238 1.76376 D135 -1.85621 0.00014 0.00000 -0.00722 -0.00724 -1.86346 D136 -1.75650 0.00016 0.00000 -0.01997 -0.01997 -1.77648 D137 -1.24740 0.00007 0.00000 -0.02140 -0.02140 -1.26880 D138 -0.85688 0.00013 0.00000 -0.02408 -0.02409 -0.88097 D139 -2.20094 0.00091 0.00000 -0.01912 -0.01913 -2.22008 D140 -1.76667 0.00007 0.00000 -0.02134 -0.02136 -1.78802 D141 -0.00074 0.00005 0.00000 -0.00475 -0.00475 -0.00548 D142 2.67485 0.00021 0.00000 -0.02434 -0.02436 2.65049 D143 1.85048 -0.00007 0.00000 0.00363 0.00366 1.85414 D144 2.35958 -0.00017 0.00000 0.00220 0.00223 2.36181 D145 2.75010 -0.00010 0.00000 -0.00049 -0.00046 2.74965 D146 1.40604 0.00067 0.00000 0.00448 0.00450 1.41054 D147 1.84032 -0.00016 0.00000 0.00226 0.00227 1.84259 D148 -2.67694 -0.00018 0.00000 0.01885 0.01889 -2.65805 D149 -0.00135 -0.00002 0.00000 -0.00074 -0.00073 -0.00208 D150 1.92370 -0.00046 0.00000 -0.04836 -0.04844 1.87526 D151 -1.29542 0.00078 0.00000 0.03183 0.03176 -1.26366 D152 1.99437 -0.00116 0.00000 -0.04721 -0.04722 1.94715 D153 -1.22475 0.00008 0.00000 0.03299 0.03298 -1.19177 D154 2.45360 -0.00051 0.00000 -0.04601 -0.04603 2.40757 D155 -0.76552 0.00073 0.00000 0.03419 0.03417 -0.73135 D156 1.56761 -0.00077 0.00000 -0.04920 -0.04917 1.51844 D157 -1.65151 0.00046 0.00000 0.03099 0.03103 -1.62048 D158 2.39799 -0.00104 0.00000 -0.04432 -0.04432 2.35367 D159 -0.82113 0.00020 0.00000 0.03588 0.03588 -0.78525 D160 -2.66758 -0.00099 0.00000 -0.02727 -0.02728 -2.69487 D161 0.39649 0.00025 0.00000 0.05292 0.05291 0.44940 D162 0.04135 -0.00051 0.00000 -0.04913 -0.04917 -0.00782 D163 3.10542 0.00073 0.00000 0.03106 0.03103 3.13645 D164 -1.99225 0.00108 0.00000 0.05030 0.05031 -1.94194 D165 1.21292 -0.00001 0.00000 -0.01124 -0.01126 1.20166 D166 -1.93003 0.00044 0.00000 0.04994 0.05005 -1.87998 D167 1.27513 -0.00064 0.00000 -0.01160 -0.01152 1.26362 D168 -2.46169 0.00050 0.00000 0.04903 0.04914 -2.41255 D169 0.74348 -0.00058 0.00000 -0.01251 -0.01243 0.73105 D170 -1.56060 0.00064 0.00000 0.05138 0.05137 -1.50923 D171 1.64457 -0.00045 0.00000 -0.01017 -0.01020 1.63437 D172 -2.39839 0.00099 0.00000 0.05297 0.05297 -2.34542 D173 0.80677 -0.00010 0.00000 -0.00858 -0.00860 0.79818 D174 -0.03907 0.00054 0.00000 0.05040 0.05041 0.01134 D175 -3.11709 -0.00055 0.00000 -0.01115 -0.01116 -3.12825 D176 2.66817 0.00093 0.00000 0.03325 0.03328 2.70145 D177 -0.40985 -0.00016 0.00000 -0.02829 -0.02829 -0.43814 D178 0.06500 -0.00093 0.00000 -0.08127 -0.08121 -0.01622 D179 -3.12687 -0.00008 0.00000 -0.03264 -0.03253 3.12379 D180 -0.06587 0.00092 0.00000 0.08086 0.08078 0.01492 D181 3.13705 -0.00007 0.00000 0.01748 0.01735 -3.12879 Item Value Threshold Converged? Maximum Force 0.009052 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.086107 0.001800 NO RMS Displacement 0.009284 0.001200 NO Predicted change in Energy=-5.498472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402725 -0.783294 -0.500727 2 6 0 1.290025 -1.372244 0.298826 3 6 0 1.314456 1.345117 0.306036 4 6 0 2.420896 0.740796 -0.490411 5 1 0 3.367522 -1.162828 -0.060050 6 1 0 2.361755 -1.160523 -1.556792 7 1 0 3.388718 1.090977 -0.032058 8 1 0 2.401643 1.133460 -1.541305 9 6 0 0.823590 -0.712638 1.433447 10 1 0 0.311769 -1.266549 2.235857 11 6 0 0.834950 0.688252 1.436656 12 1 0 0.330779 1.246509 2.240890 13 1 0 1.174167 2.432962 0.198324 14 1 0 1.131964 -2.457258 0.186916 15 6 0 -0.281718 -0.702274 -1.035006 16 1 0 0.135062 -1.358009 -1.803837 17 6 0 -0.263426 0.704039 -1.039848 18 1 0 0.174300 1.343636 -1.810570 19 6 0 -1.451155 1.157754 -0.266764 20 6 0 -1.479574 -1.118949 -0.256166 21 8 0 -2.152755 0.030064 0.200921 22 8 0 -1.919830 2.244436 0.029055 23 8 0 -1.972005 -2.190946 0.054154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491392 0.000000 3 C 2.522961 2.717481 0.000000 4 C 1.524233 2.523233 1.491221 0.000000 5 H 1.126532 2.118642 3.261731 2.169123 0.000000 6 H 1.122164 2.153311 3.293204 2.180752 1.803277 7 H 2.169037 3.252915 2.116945 1.126674 2.254078 8 H 2.180998 3.301565 2.153936 1.122022 2.898271 9 C 2.497937 1.392841 2.397157 2.892246 2.984090 10 H 3.477719 2.172613 3.398587 3.988783 3.823555 11 C 2.894274 2.397372 1.392731 2.496312 3.475708 12 H 3.991181 3.398475 2.172788 3.476254 4.507886 13 H 3.513166 3.808296 1.102129 2.211812 4.219866 14 H 2.211299 1.102163 3.808615 3.513925 2.595045 15 C 2.738295 2.167567 2.921981 3.111777 3.805208 16 H 2.677814 2.399027 3.626213 3.369734 3.678000 17 C 3.100189 2.918254 2.170736 2.740222 4.198688 18 H 3.347447 3.615300 2.404158 2.674589 4.420786 19 C 4.321435 3.772910 2.830513 3.900852 5.352334 20 C 3.904449 2.835992 3.767532 4.327492 4.851260 21 O 4.680413 3.718708 3.709713 4.679889 5.653721 22 O 5.303990 4.843173 3.368397 4.623060 6.290745 23 O 4.629000 3.372088 4.834048 5.309354 5.438807 6 7 8 9 10 6 H 0.000000 7 H 2.906667 0.000000 8 H 2.294382 1.803870 0.000000 9 C 3.392356 3.461302 3.840244 0.000000 10 H 4.312525 4.490989 4.939086 1.101200 0.000000 11 C 3.835340 2.973389 3.394258 1.400939 2.175704 12 H 4.933665 3.813329 4.313497 2.175565 2.513135 13 H 4.171802 2.599661 2.494336 3.397533 4.310645 14 H 2.496883 4.210802 4.182355 2.166249 2.507722 15 C 2.733168 4.206394 3.290393 2.704639 3.371822 16 H 2.249043 4.441059 3.378422 3.372029 4.044591 17 C 3.261196 3.808348 2.745625 3.050535 3.865787 18 H 3.334692 3.682312 2.253383 3.895316 4.817213 19 C 4.645090 4.846020 4.058214 3.400521 3.904902 20 C 4.055757 5.351099 4.667845 2.885211 3.072601 21 O 4.988773 5.646923 4.999538 3.305958 3.449066 22 O 5.695667 5.432761 4.730267 4.271177 4.709250 23 O 4.736919 6.286160 5.720662 3.450101 3.290891 11 12 13 14 15 11 C 0.000000 12 H 1.101196 0.000000 13 H 2.166229 2.508197 0.000000 14 H 3.397690 4.310289 4.890416 0.000000 15 C 3.047888 3.860622 3.670206 2.563506 0.000000 16 H 3.895872 4.814731 4.411332 2.482994 1.093067 17 C 2.709197 3.377957 2.566889 3.666860 1.406440 18 H 3.377938 4.055644 2.494398 4.399303 2.234994 19 C 2.889350 3.077579 2.955466 4.466167 2.327548 20 C 3.389489 3.886908 4.457014 2.967747 1.488311 21 O 3.299490 3.436445 4.103942 4.120236 2.358943 22 O 3.462927 3.309580 3.104354 5.607522 3.535355 23 O 4.252069 4.679821 5.594615 3.118200 2.501897 16 17 18 19 20 16 H 0.000000 17 C 2.234841 0.000000 18 H 2.701938 1.093024 0.000000 19 C 3.347797 1.488024 2.249443 0.000000 20 C 2.249330 2.327329 3.348999 2.276905 0.000000 21 O 3.343636 2.358668 3.344660 1.408069 1.407953 22 O 4.534279 2.501809 2.929342 1.219853 3.404047 23 O 2.930127 3.535113 4.536198 3.404125 1.219822 21 22 23 21 O 0.000000 22 O 2.233212 0.000000 23 O 2.233181 4.435760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407133 -0.753900 -0.519384 2 6 0 1.307918 -1.359977 0.286002 3 6 0 1.299652 1.357418 0.305936 4 6 0 2.407014 0.770234 -0.501966 5 1 0 3.379861 -1.123791 -0.088041 6 1 0 2.362430 -1.126673 -1.576878 7 1 0 3.374111 1.129950 -0.049504 8 1 0 2.374788 1.167528 -1.550799 9 6 0 0.842481 -0.711351 1.427343 10 1 0 0.343684 -1.275141 2.231073 11 6 0 0.836981 0.689543 1.437121 12 1 0 0.332443 1.237912 2.247902 13 1 0 1.145422 2.443977 0.204492 14 1 0 1.162073 -2.446290 0.170170 15 6 0 -0.282200 -0.702850 -1.032351 16 1 0 0.136409 -1.349910 -1.807512 17 6 0 -0.280897 0.703589 -1.030651 18 1 0 0.143030 1.352014 -1.801710 19 6 0 -1.467907 1.139305 -0.246193 20 6 0 -1.468801 -1.137600 -0.246195 21 8 0 -2.152175 0.001049 0.221575 22 8 0 -1.947311 2.218852 0.058427 23 8 0 -1.945827 -2.216906 0.062851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586689 0.8581349 0.6509522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6253581558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514686402598E-01 A.U. after 15 cycles Convg = 0.2251D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844246 0.000683617 0.000718759 2 6 0.001015903 0.001002584 0.001924919 3 6 0.000912782 -0.001032247 0.001833747 4 6 -0.000793339 -0.000682857 0.000834661 5 1 -0.000096457 -0.000080804 -0.000436044 6 1 -0.000064327 0.000107281 0.000094906 7 1 -0.000025452 0.000092656 -0.000577636 8 1 -0.000099433 -0.000126447 0.000094170 9 6 0.000541332 0.001445741 -0.001182853 10 1 0.000077659 0.000432565 -0.000395430 11 6 0.000439160 -0.001465592 -0.001150091 12 1 0.000079517 -0.000422394 -0.000405996 13 1 -0.000127092 0.000009468 -0.000018263 14 1 -0.000088422 -0.000039223 0.000066123 15 6 -0.000118697 0.000379473 -0.002160263 16 1 0.000348273 0.000142945 0.000210892 17 6 -0.000087145 -0.000220556 -0.001900237 18 1 0.000374857 -0.000179799 0.000298207 19 6 0.000767915 0.000135312 0.000814733 20 6 0.000963914 -0.000161234 0.001154389 21 8 -0.001350632 -0.000010436 0.000001631 22 8 -0.000821033 0.001739851 0.000159303 23 8 -0.001005035 -0.001749904 0.000020373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160263 RMS 0.000811149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002022577 RMS 0.000301911 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 3 4 5 6 7 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02972 0.00182 0.00340 0.00833 0.00911 Eigenvalues --- 0.01126 0.01180 0.01683 0.01834 0.02325 Eigenvalues --- 0.02402 0.02694 0.02757 0.02811 0.02908 Eigenvalues --- 0.03124 0.03382 0.03753 0.04073 0.04123 Eigenvalues --- 0.04828 0.05020 0.05134 0.06323 0.06459 Eigenvalues --- 0.06640 0.07231 0.07797 0.08104 0.09089 Eigenvalues --- 0.09172 0.09397 0.09792 0.10610 0.11753 Eigenvalues --- 0.13433 0.13813 0.15794 0.18805 0.21062 Eigenvalues --- 0.22740 0.24774 0.25000 0.25040 0.25830 Eigenvalues --- 0.26522 0.26933 0.27995 0.28174 0.30877 Eigenvalues --- 0.30912 0.31225 0.31971 0.33554 0.33576 Eigenvalues --- 0.34555 0.34657 0.38393 0.40691 0.42819 Eigenvalues --- 0.54671 0.95587 0.95986 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33357 -0.32617 -0.23438 -0.23422 -0.15921 R5 D41 D1 R10 D53 1 -0.15423 0.13184 -0.12888 -0.12823 -0.12559 RFO step: Lambda0=3.640609879D-05 Lambda=-1.44135238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503044 RMS(Int)= 0.00004855 Iteration 2 RMS(Cart)= 0.00003618 RMS(Int)= 0.00002638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81832 -0.00057 0.00000 -0.00134 -0.00137 2.81695 R2 2.88038 -0.00106 0.00000 -0.00396 -0.00394 2.87645 R3 2.12884 -0.00023 0.00000 -0.00118 -0.00118 2.12766 R4 2.12058 0.00003 0.00000 0.00102 0.00101 2.12160 R5 5.17463 -0.00004 0.00000 -0.02268 -0.02268 5.15195 R6 5.06034 -0.00002 0.00000 -0.00853 -0.00852 5.05182 R7 2.63209 -0.00109 0.00000 -0.00046 -0.00049 2.63160 R8 2.08279 0.00020 0.00000 0.00046 0.00046 2.08325 R9 4.09611 0.00029 0.00000 -0.02008 -0.02006 4.07604 R10 4.53350 0.00030 0.00000 -0.00091 -0.00091 4.53259 R11 2.81800 -0.00055 0.00000 -0.00151 -0.00151 2.81649 R12 2.63188 -0.00108 0.00000 -0.00110 -0.00110 2.63078 R13 2.08272 0.00020 0.00000 0.00049 0.00051 2.08323 R14 4.10210 0.00026 0.00000 -0.00591 -0.00590 4.09619 R15 4.54320 0.00024 0.00000 0.01255 0.01255 4.55575 R16 2.12910 -0.00023 0.00000 -0.00108 -0.00108 2.12803 R17 2.12031 0.00001 0.00000 0.00110 0.00110 2.12141 R18 5.17827 -0.00003 0.00000 -0.01445 -0.01444 5.16382 R19 5.05424 -0.00004 0.00000 0.00361 0.00362 5.05786 R20 5.16494 -0.00020 0.00000 -0.04397 -0.04399 5.12095 R21 5.18848 -0.00019 0.00000 -0.02755 -0.02758 5.16090 R22 2.08097 -0.00054 0.00000 -0.00111 -0.00111 2.07986 R23 2.64739 -0.00202 0.00000 -0.00606 -0.00606 2.64133 R24 5.11103 -0.00021 0.00000 -0.01791 -0.01788 5.09315 R25 2.08096 -0.00055 0.00000 -0.00117 -0.00117 2.07979 R26 5.11964 -0.00023 0.00000 -0.01355 -0.01354 5.10610 R27 4.85072 -0.00008 0.00000 0.00962 0.00961 4.86033 R28 4.84432 -0.00001 0.00000 -0.00628 -0.00629 4.83804 R29 2.06560 -0.00028 0.00000 0.00007 0.00006 2.06565 R30 2.65779 -0.00004 0.00000 0.00723 0.00722 2.66500 R31 2.81250 0.00143 0.00000 0.00780 0.00780 2.82030 R32 2.06552 -0.00031 0.00000 0.00037 0.00037 2.06589 R33 2.81196 0.00139 0.00000 0.00710 0.00711 2.81907 R34 2.66086 0.00113 0.00000 0.00585 0.00584 2.66670 R35 2.30519 0.00190 0.00000 0.00340 0.00340 2.30858 R36 2.66064 0.00109 0.00000 0.00542 0.00540 2.66605 R37 2.30513 0.00195 0.00000 0.00342 0.00342 2.30855 A1 1.98245 -0.00012 0.00000 -0.00004 -0.00004 1.98241 A2 1.87152 0.00000 0.00000 0.00570 0.00576 1.87727 A3 1.92255 0.00019 0.00000 -0.00422 -0.00425 1.91830 A4 1.90077 -0.00013 0.00000 0.00739 0.00732 1.90808 A5 1.92084 0.00002 0.00000 -0.00376 -0.00376 1.91707 A6 1.55422 0.00010 0.00000 0.00368 0.00368 1.55789 A7 1.80081 0.00009 0.00000 0.00356 0.00354 1.80435 A8 1.86101 0.00004 0.00000 -0.00496 -0.00498 1.85602 A9 2.75416 0.00006 0.00000 -0.00074 -0.00104 2.75311 A10 2.57421 0.00004 0.00000 -0.01335 -0.01345 2.56076 A11 0.97516 -0.00002 0.00000 -0.01231 -0.01230 0.96287 A12 2.09388 0.00003 0.00000 0.00230 0.00229 2.09618 A13 2.02786 -0.00011 0.00000 -0.00258 -0.00258 2.02528 A14 2.09542 0.00012 0.00000 -0.00133 -0.00133 2.09409 A15 2.15309 0.00000 0.00000 0.00006 0.00005 2.15314 A16 1.41801 -0.00014 0.00000 0.00597 0.00598 1.42399 A17 2.09197 0.00003 0.00000 0.00245 0.00243 2.09440 A18 2.02890 -0.00012 0.00000 -0.00175 -0.00174 2.02716 A19 2.09559 0.00013 0.00000 -0.00098 -0.00097 2.09463 A20 2.15452 0.00000 0.00000 -0.00502 -0.00504 2.14948 A21 1.42448 -0.00015 0.00000 0.00765 0.00767 1.43215 A22 1.98230 -0.00014 0.00000 0.00040 0.00040 1.98270 A23 1.90051 -0.00015 0.00000 0.00546 0.00540 1.90591 A24 1.92132 0.00002 0.00000 -0.00320 -0.00320 1.91811 A25 1.54435 0.00009 0.00000 -0.00167 -0.00167 1.54268 A26 1.78444 0.00008 0.00000 -0.00257 -0.00258 1.78186 A27 1.86933 0.00005 0.00000 0.00236 0.00237 1.87171 A28 1.92376 0.00019 0.00000 -0.00323 -0.00325 1.92051 A29 1.86189 0.00003 0.00000 -0.00160 -0.00156 1.86033 A30 2.75773 0.00010 0.00000 0.00213 0.00208 2.75981 A31 2.59116 0.00006 0.00000 -0.00441 -0.00440 2.58676 A32 0.98172 -0.00001 0.00000 -0.00791 -0.00791 0.97381 A33 2.10717 -0.00010 0.00000 0.00121 0.00119 2.10835 A34 2.06315 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0.92619 A53 1.72583 -0.00008 0.00000 -0.00165 -0.00167 1.72416 A54 2.55241 -0.00013 0.00000 0.00441 0.00442 2.55683 A55 0.84594 -0.00013 0.00000 0.00198 0.00198 0.84792 A56 2.07582 -0.00013 0.00000 0.01103 0.01104 2.08686 A57 1.57245 -0.00019 0.00000 -0.00176 -0.00177 1.57068 A58 1.42047 0.00024 0.00000 -0.00183 -0.00183 1.41863 A59 1.28106 0.00005 0.00000 0.00825 0.00827 1.28933 A60 2.31721 -0.00023 0.00000 -0.00022 -0.00023 2.31698 A61 1.57353 -0.00009 0.00000 -0.00087 -0.00087 1.57266 A62 2.20492 0.00006 0.00000 -0.00257 -0.00260 2.20232 A63 2.10250 -0.00015 0.00000 -0.00201 -0.00202 2.10048 A64 1.86733 0.00018 0.00000 0.00025 0.00025 1.86758 A65 0.87823 -0.00003 0.00000 0.00338 0.00338 0.88161 A66 1.87824 -0.00029 0.00000 -0.00041 -0.00041 1.87783 A67 1.73963 0.00001 0.00000 0.00028 0.00027 1.73990 A68 0.95162 -0.00027 0.00000 0.00304 0.00304 0.95466 A69 0.85743 -0.00010 0.00000 0.00009 0.00008 0.85752 A70 1.59626 -0.00010 0.00000 -0.00123 -0.00124 1.59503 A71 2.30993 -0.00010 0.00000 0.00196 0.00196 2.31189 A72 1.34317 -0.00024 0.00000 0.00497 0.00497 1.34814 A73 0.97536 -0.00003 0.00000 0.00182 0.00182 0.97718 A74 1.74126 -0.00009 0.00000 -0.00090 -0.00090 1.74037 A75 0.91596 0.00002 0.00000 0.00606 0.00606 0.92202 A76 2.53566 -0.00012 0.00000 0.00269 0.00267 2.53833 A77 0.84455 -0.00011 0.00000 0.00026 0.00025 0.84480 A78 1.56710 -0.00019 0.00000 -0.00084 -0.00083 1.56626 A79 2.07786 -0.00014 0.00000 0.01090 0.01091 2.08877 A80 1.42070 0.00024 0.00000 -0.00099 -0.00099 1.41971 A81 2.31735 -0.00023 0.00000 -0.00177 -0.00178 2.31557 A82 1.28878 0.00005 0.00000 0.00874 0.00877 1.29755 A83 1.56185 -0.00008 0.00000 0.00111 0.00111 1.56296 A84 2.20526 0.00005 0.00000 -0.00206 -0.00210 2.20316 A85 1.86786 0.00017 0.00000 0.00038 0.00038 1.86824 A86 2.10316 -0.00013 0.00000 -0.00340 -0.00343 2.09973 A87 1.90295 -0.00015 0.00000 -0.00163 -0.00165 1.90131 A88 2.35221 -0.00004 0.00000 -0.00007 -0.00015 2.35206 A89 2.02802 0.00019 0.00000 0.00166 0.00159 2.02961 A90 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0.00920 1.26683 D107 -2.36958 0.00010 0.00000 -0.00237 -0.00237 -2.37195 D108 -0.00952 0.00001 0.00000 0.00083 0.00084 -0.00868 D109 0.49815 -0.00005 0.00000 0.00225 0.00226 0.50041 D110 0.88599 -0.00004 0.00000 0.00415 0.00416 0.89014 D111 -0.45312 0.00023 0.00000 -0.00079 -0.00078 -0.45390 D112 -0.02107 -0.00002 0.00000 0.00154 0.00155 -0.01952 D113 1.76147 -0.00011 0.00000 0.01211 0.01211 1.77358 D114 -1.86574 0.00005 0.00000 0.00053 0.00054 -1.86521 D115 -0.90471 0.00005 0.00000 -0.00540 -0.00540 -0.91011 D116 -0.39703 0.00000 0.00000 -0.00398 -0.00398 -0.40101 D117 -0.00920 0.00000 0.00000 -0.00208 -0.00208 -0.01128 D118 -1.34830 0.00027 0.00000 -0.00702 -0.00702 -1.35533 D119 -0.91625 0.00002 0.00000 -0.00469 -0.00469 -0.92094 D120 0.86629 -0.00007 0.00000 0.00588 0.00587 0.87216 D121 -2.76093 0.00009 0.00000 -0.00570 -0.00570 -2.76663 D122 0.44007 -0.00022 0.00000 0.00233 0.00234 0.44241 D123 0.94775 -0.00028 0.00000 0.00376 0.00376 0.95151 D124 1.33558 -0.00027 0.00000 0.00566 0.00566 1.34124 D125 -0.00352 0.00000 0.00000 0.00071 0.00072 -0.00281 D126 0.42853 -0.00025 0.00000 0.00305 0.00305 0.43158 D127 2.21107 -0.00034 0.00000 0.01361 0.01361 2.22468 D128 -1.41615 -0.00019 0.00000 0.00203 0.00204 -1.41411 D129 -0.00723 0.00004 0.00000 0.00102 0.00103 -0.00621 D130 0.50044 -0.00001 0.00000 0.00244 0.00245 0.50289 D131 0.88827 -0.00001 0.00000 0.00434 0.00435 0.89262 D132 -0.45083 0.00026 0.00000 -0.00060 -0.00059 -0.45143 D133 -0.01878 0.00001 0.00000 0.00173 0.00174 -0.01704 D134 1.76376 -0.00008 0.00000 0.01230 0.01230 1.77606 D135 -1.86346 0.00008 0.00000 0.00072 0.00073 -1.86273 D136 -1.77648 0.00011 0.00000 -0.00961 -0.00960 -1.78608 D137 -1.26880 0.00005 0.00000 -0.00819 -0.00818 -1.27698 D138 -0.88097 0.00006 0.00000 -0.00629 -0.00628 -0.88725 D139 -2.22008 0.00033 0.00000 -0.01123 -0.01122 -2.23130 D140 -1.78802 0.00008 0.00000 -0.00890 -0.00889 -1.79691 D141 -0.00548 -0.00001 0.00000 0.00167 0.00167 -0.00381 D142 2.65049 0.00015 0.00000 -0.00991 -0.00990 2.64059 D143 1.85414 -0.00004 0.00000 -0.00014 -0.00014 1.85400 D144 2.36181 -0.00010 0.00000 0.00129 0.00128 2.36309 D145 2.74965 -0.00009 0.00000 0.00318 0.00318 2.75282 D146 1.41054 0.00018 0.00000 -0.00176 -0.00176 1.40878 D147 1.84259 -0.00007 0.00000 0.00057 0.00057 1.84316 D148 -2.65805 -0.00016 0.00000 0.01114 0.01113 -2.64693 D149 -0.00208 0.00000 0.00000 -0.00044 -0.00044 -0.00253 D150 1.87526 0.00017 0.00000 -0.00154 -0.00153 1.87373 D151 -1.26366 -0.00002 0.00000 -0.01685 -0.01685 -1.28051 D152 1.94715 -0.00008 0.00000 -0.00264 -0.00264 1.94451 D153 -1.19177 -0.00027 0.00000 -0.01796 -0.01796 -1.20973 D154 2.40757 0.00015 0.00000 0.00365 0.00366 2.41123 D155 -0.73135 -0.00004 0.00000 -0.01167 -0.01166 -0.74300 D156 1.51844 0.00002 0.00000 -0.00435 -0.00436 1.51408 D157 -1.62048 -0.00017 0.00000 -0.01967 -0.01968 -1.64016 D158 2.35367 -0.00005 0.00000 -0.00241 -0.00242 2.35125 D159 -0.78525 -0.00024 0.00000 -0.01773 -0.01773 -0.80299 D160 -2.69487 -0.00002 0.00000 0.00717 0.00718 -2.68769 D161 0.44940 -0.00021 0.00000 -0.00814 -0.00814 0.44126 D162 -0.00782 0.00018 0.00000 -0.00187 -0.00186 -0.00968 D163 3.13645 -0.00001 0.00000 -0.01719 -0.01718 3.11927 D164 -1.94194 0.00009 0.00000 0.00283 0.00283 -1.93911 D165 1.20166 0.00022 0.00000 0.02434 0.02434 1.22600 D166 -1.87998 -0.00015 0.00000 0.00282 0.00281 -1.87716 D167 1.26362 -0.00001 0.00000 0.02433 0.02433 1.28795 D168 -2.41255 -0.00012 0.00000 -0.00157 -0.00160 -2.41414 D169 0.73105 0.00001 0.00000 0.01994 0.01992 0.75097 D170 -1.50923 -0.00002 0.00000 0.00387 0.00387 -1.50536 D171 1.63437 0.00012 0.00000 0.02538 0.02538 1.65975 D172 -2.34542 0.00005 0.00000 0.00395 0.00396 -2.34146 D173 0.79818 0.00019 0.00000 0.02546 0.02547 0.82365 D174 0.01134 -0.00018 0.00000 0.00261 0.00261 0.01395 D175 -3.12825 -0.00004 0.00000 0.02412 0.02412 -3.10413 D176 2.70145 0.00002 0.00000 -0.00779 -0.00778 2.69366 D177 -0.43814 0.00016 0.00000 0.01372 0.01373 -0.42441 D178 -0.01622 0.00029 0.00000 -0.00380 -0.00380 -0.02002 D179 3.12379 0.00019 0.00000 -0.02083 -0.02084 3.10295 D180 0.01492 -0.00029 0.00000 0.00353 0.00353 0.01844 D181 -3.12879 -0.00015 0.00000 0.01565 0.01566 -3.11313 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.031270 0.001800 NO RMS Displacement 0.005030 0.001200 NO Predicted change in Energy=-5.605689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400533 -0.781886 -0.500674 2 6 0 1.289338 -1.369553 0.300564 3 6 0 1.318467 1.345559 0.310453 4 6 0 2.421656 0.740065 -0.488117 5 1 0 3.368035 -1.171457 -0.076597 6 1 0 2.347047 -1.153508 -1.558735 7 1 0 3.391847 1.093286 -0.038589 8 1 0 2.394596 1.131275 -1.539999 9 6 0 0.820124 -0.709429 1.433421 10 1 0 0.299937 -1.260302 2.231729 11 6 0 0.833207 0.688234 1.437627 12 1 0 0.322720 1.243841 2.238860 13 1 0 1.185677 2.435088 0.207608 14 1 0 1.137903 -2.456286 0.193869 15 6 0 -0.272735 -0.705237 -1.030239 16 1 0 0.138808 -1.358530 -1.803997 17 6 0 -0.255328 0.704906 -1.035384 18 1 0 0.174901 1.342967 -1.811857 19 6 0 -1.447359 1.159692 -0.262299 20 6 0 -1.474354 -1.124056 -0.250448 21 8 0 -2.147333 0.028127 0.207769 22 8 0 -1.928900 2.247592 0.015229 23 8 0 -1.974930 -2.197895 0.047353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490668 0.000000 3 C 2.520876 2.715286 0.000000 4 C 1.522150 2.520843 1.490423 0.000000 5 H 1.125907 2.121904 3.268930 2.172302 0.000000 6 H 1.122700 2.149981 3.285905 2.176558 1.799853 7 H 2.170829 3.255940 2.117634 1.126104 2.265187 8 H 2.177250 3.295969 2.151312 1.122601 2.896843 9 C 2.498732 1.392584 2.394238 2.891063 2.997578 10 H 3.479570 2.172613 3.393997 3.987571 3.840506 11 C 2.893920 2.394881 1.392147 2.496867 3.489509 12 H 3.990730 3.394285 2.172697 3.477891 4.524262 13 H 3.510906 3.807188 1.102399 2.210154 4.225000 14 H 2.209125 1.102408 3.807915 3.511379 2.587938 15 C 2.726294 2.156949 2.921497 3.105244 3.792361 16 H 2.673307 2.398545 3.629682 3.368536 3.666990 17 C 3.090318 2.911036 2.167612 2.732578 4.191512 18 H 3.344793 3.614147 2.410799 2.676507 4.419226 19 C 4.316576 3.768741 2.830616 3.898251 5.353201 20 C 3.898005 2.828759 3.770074 4.325544 4.845741 21 O 4.673446 3.711176 3.709170 4.676192 5.651473 22 O 5.309227 4.849971 3.383226 4.631775 6.305224 23 O 4.631424 3.377234 4.844765 5.314913 5.442078 6 7 8 9 10 6 H 0.000000 7 H 2.906980 0.000000 8 H 2.285354 1.802827 0.000000 9 C 3.388465 3.468480 3.835150 0.000000 10 H 4.309255 4.500403 4.932867 1.100614 0.000000 11 C 3.829087 2.981596 3.391235 1.397731 2.170661 12 H 4.926145 3.824784 4.311046 2.170578 2.504258 13 H 4.164945 2.593883 2.493100 3.394736 4.305521 14 H 2.496172 4.211147 4.178057 2.165406 2.507078 15 C 2.709892 4.200859 3.278305 2.695178 3.358049 16 H 2.231256 4.439632 3.370075 3.371409 4.040136 17 C 3.240363 3.800832 2.731030 3.041700 3.852842 18 H 3.318836 3.681788 2.246278 3.893645 4.810742 19 C 4.629164 4.844829 4.048944 3.392722 3.889678 20 C 4.039256 5.351766 4.660283 2.876102 3.054158 21 O 4.971543 5.646040 4.990065 3.294239 3.427185 22 O 5.685821 5.444783 4.728374 4.279297 4.710193 23 O 4.727551 6.296153 5.718025 3.456739 3.290228 11 12 13 14 15 11 C 0.000000 12 H 1.100577 0.000000 13 H 2.165335 2.507936 0.000000 14 H 3.395259 4.305514 4.891626 0.000000 15 C 3.042242 3.852335 3.677074 2.560179 0.000000 16 H 3.896096 4.811533 4.419732 2.488920 1.093097 17 C 2.702031 3.368273 2.571974 3.666782 1.410260 18 H 3.379525 4.054625 2.508513 4.402798 2.237508 19 C 2.883229 3.065299 2.963161 4.468442 2.333974 20 C 3.385090 3.877250 4.466888 2.965829 1.492439 21 O 3.291187 3.421177 4.111254 4.118893 2.363176 22 O 3.476213 3.319916 3.126140 5.618155 3.543315 23 O 4.260075 4.682675 5.610672 3.126973 2.507329 16 17 18 19 20 16 H 0.000000 17 C 2.236936 0.000000 18 H 2.701749 1.093220 0.000000 19 C 3.351747 1.491787 2.250877 0.000000 20 C 2.251841 2.333935 3.353244 2.283939 0.000000 21 O 3.346111 2.362867 3.346709 1.411158 1.410812 22 O 4.537524 2.506892 2.929602 1.221650 3.412508 23 O 2.932561 3.543388 4.540499 3.412859 1.221634 21 22 23 21 O 0.000000 22 O 2.238484 0.000000 23 O 2.238444 4.445842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403347 -0.755067 -0.519561 2 6 0 1.304706 -1.358718 0.287088 3 6 0 1.304616 1.356467 0.310520 4 6 0 2.408144 0.766943 -0.499449 5 1 0 3.378205 -1.136249 -0.104811 6 1 0 2.345796 -1.121963 -1.579056 7 1 0 3.377872 1.128401 -0.055503 8 1 0 2.368835 1.163078 -1.549099 9 6 0 0.837061 -0.709371 1.426801 10 1 0 0.328958 -1.269818 2.226227 11 6 0 0.835097 0.688314 1.437994 12 1 0 0.324777 1.234359 2.245880 13 1 0 1.159298 2.444994 0.214210 14 1 0 1.164194 -2.446481 0.176036 15 6 0 -0.274558 -0.704724 -1.028451 16 1 0 0.138090 -1.349656 -1.808608 17 6 0 -0.272405 0.705533 -1.026578 18 1 0 0.144974 1.352079 -1.803046 19 6 0 -1.463336 1.143526 -0.242184 20 6 0 -1.465600 -1.140412 -0.241706 21 8 0 -2.147452 0.002118 0.227434 22 8 0 -1.954453 2.224751 0.044498 23 8 0 -1.952273 -2.221079 0.054433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569116 0.8587174 0.6504275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5691080773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514209352049E-01 A.U. after 14 cycles Convg = 0.4152D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211148 -0.000403525 -0.000349844 2 6 0.000363485 -0.000341017 -0.000009627 3 6 -0.000164409 0.000170443 -0.000531805 4 6 -0.000089315 0.000384163 0.000207911 5 1 0.000014055 0.000307008 0.000215110 6 1 0.000117087 -0.000068141 -0.000064067 7 1 0.000226520 -0.000148592 -0.000260076 8 1 0.000127719 0.000034918 0.000140238 9 6 -0.000123986 0.000507170 0.000371165 10 1 0.000226684 -0.000221562 0.000084132 11 6 -0.000142878 -0.000588852 0.000387281 12 1 0.000181217 0.000222263 0.000054654 13 1 -0.000310857 -0.000081958 -0.000149322 14 1 -0.000266576 -0.000061501 0.000015675 15 6 -0.002204052 0.001635110 0.001096071 16 1 0.000032748 0.000202755 0.000097955 17 6 -0.002177160 -0.001086618 0.001198520 18 1 0.000289062 -0.000356476 0.000500714 19 6 -0.000253050 -0.001235267 -0.000887281 20 6 0.000202144 0.001208575 -0.000151025 21 8 0.001599907 -0.000055333 -0.001320738 22 8 0.001371449 -0.002889845 -0.000099381 23 8 0.001191357 0.002866282 -0.000546261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889845 RMS 0.000832017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003140846 RMS 0.000443411 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 3 4 5 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03005 -0.00171 0.00283 0.00887 0.00929 Eigenvalues --- 0.01131 0.01202 0.01684 0.01810 0.02220 Eigenvalues --- 0.02416 0.02652 0.02740 0.02811 0.02877 Eigenvalues --- 0.03127 0.03348 0.03762 0.04060 0.04136 Eigenvalues --- 0.04830 0.05015 0.05100 0.06322 0.06436 Eigenvalues --- 0.06616 0.07198 0.07801 0.08085 0.09142 Eigenvalues --- 0.09243 0.09460 0.09849 0.10750 0.11769 Eigenvalues --- 0.13447 0.13821 0.15797 0.18803 0.21076 Eigenvalues --- 0.22646 0.24751 0.24995 0.25046 0.25806 Eigenvalues --- 0.26481 0.26907 0.27901 0.28092 0.30877 Eigenvalues --- 0.30912 0.31236 0.32170 0.33575 0.33580 Eigenvalues --- 0.34663 0.34708 0.38379 0.41518 0.42830 Eigenvalues --- 0.55029 0.95587 0.96527 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.33413 -0.33070 -0.24906 -0.24365 -0.16465 R5 R15 R10 D41 D1 1 -0.15262 -0.14512 -0.14229 0.13515 -0.13459 RFO step: Lambda0=5.126261536D-06 Lambda=-1.70738541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02427456 RMS(Int)= 0.00098845 Iteration 2 RMS(Cart)= 0.00095470 RMS(Int)= 0.00042219 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00042219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81695 0.00000 0.00000 -0.00376 -0.00412 2.81283 R2 2.87645 -0.00023 0.00000 0.00620 0.00656 2.88300 R3 2.12766 -0.00001 0.00000 0.00169 0.00169 2.12934 R4 2.12160 0.00000 0.00000 -0.00264 -0.00196 2.11963 R5 5.15195 0.00002 0.00000 0.03696 0.03694 5.18889 R6 5.05182 -0.00020 0.00000 -0.02964 -0.02976 5.02206 R7 2.63160 0.00015 0.00000 -0.00694 -0.00726 2.62435 R8 2.08325 -0.00010 0.00000 -0.00136 -0.00105 2.08220 R9 4.07604 0.00025 0.00000 0.05821 0.05842 4.13446 R10 4.53259 -0.00001 0.00000 -0.00916 -0.00914 4.52346 R11 2.81649 0.00000 0.00000 -0.00233 -0.00223 2.81426 R12 2.63078 0.00020 0.00000 -0.00279 -0.00259 2.62819 R13 2.08323 -0.00011 0.00000 -0.00051 -0.00020 2.08303 R14 4.09619 0.00008 0.00000 -0.00675 -0.00635 4.08984 R15 4.55575 -0.00023 0.00000 -0.07125 -0.07110 4.48465 R16 2.12803 0.00004 0.00000 0.00001 0.00001 2.12804 R17 2.12141 -0.00015 0.00000 -0.00053 -0.00048 2.12093 R18 5.16382 0.00005 0.00000 -0.01884 -0.01892 5.14490 R19 5.05786 -0.00026 0.00000 -0.09098 -0.09109 4.96677 R20 5.12095 0.00008 0.00000 0.11530 0.11505 5.23600 R21 5.16090 0.00009 0.00000 -0.03445 -0.03493 5.12597 R22 2.07986 0.00006 0.00000 -0.00126 -0.00126 2.07860 R23 2.64133 -0.00050 0.00000 0.00406 0.00401 2.64534 R24 5.09315 0.00023 0.00000 0.07903 0.07932 5.17246 R25 2.07979 0.00007 0.00000 -0.00138 -0.00138 2.07841 R26 5.10610 0.00016 0.00000 0.04824 0.04838 5.15448 R27 4.86033 0.00000 0.00000 -0.07692 -0.07699 4.78334 R28 4.83804 0.00024 0.00000 -0.00453 -0.00494 4.83310 R29 2.06565 -0.00008 0.00000 0.00111 0.00113 2.06678 R30 2.66500 -0.00232 0.00000 -0.00413 -0.00461 2.66039 R31 2.82030 -0.00288 0.00000 0.01254 0.01245 2.83275 R32 2.06589 -0.00021 0.00000 -0.00085 -0.00072 2.06516 R33 2.81907 -0.00289 0.00000 0.01637 0.01635 2.83542 R34 2.66670 -0.00265 0.00000 0.01144 0.01160 2.67830 R35 2.30858 -0.00314 0.00000 0.00595 0.00595 2.31454 R36 2.66605 -0.00270 0.00000 0.01388 0.01400 2.68005 R37 2.30855 -0.00314 0.00000 0.00603 0.00603 2.31459 A1 1.98241 -0.00005 0.00000 0.00038 0.00019 1.98261 A2 1.87727 0.00003 0.00000 -0.02338 -0.02285 1.85442 A3 1.91830 0.00004 0.00000 0.01606 0.01551 1.93381 A4 1.90808 0.00006 0.00000 -0.02534 -0.02536 1.88272 A5 1.91707 -0.00007 0.00000 0.01351 0.01360 1.93067 A6 1.55789 -0.00019 0.00000 -0.02054 -0.02067 1.53723 A7 1.80435 -0.00020 0.00000 -0.02202 -0.02229 1.78206 A8 1.85602 -0.00001 0.00000 0.01891 0.01807 1.87410 A9 2.75311 0.00014 0.00000 0.01174 0.00713 2.76024 A10 2.56076 0.00013 0.00000 0.05550 0.05420 2.61496 A11 0.96287 0.00004 0.00000 0.03656 0.03694 0.99981 A12 2.09618 0.00011 0.00000 -0.00874 -0.00868 2.08750 A13 2.02528 0.00006 0.00000 0.00982 0.00943 2.03472 A14 2.09409 -0.00013 0.00000 0.00663 0.00682 2.10091 A15 2.15314 -0.00006 0.00000 0.01774 0.01753 2.17067 A16 1.42399 0.00007 0.00000 -0.02627 -0.02606 1.39793 A17 2.09440 0.00010 0.00000 -0.00382 -0.00376 2.09064 A18 2.02716 -0.00001 0.00000 0.00731 0.00692 2.03408 A19 2.09463 -0.00008 0.00000 0.00350 0.00373 2.09836 A20 2.14948 -0.00004 0.00000 0.03444 0.03432 2.18381 A21 1.43215 0.00004 0.00000 -0.03882 -0.03834 1.39381 A22 1.98270 -0.00013 0.00000 -0.00334 -0.00369 1.97901 A23 1.90591 0.00006 0.00000 -0.00703 -0.00734 1.89857 A24 1.91811 -0.00006 0.00000 0.00778 0.00805 1.92616 A25 1.54268 -0.00021 0.00000 0.01866 0.01860 1.56128 A26 1.78186 -0.00023 0.00000 0.03048 0.03037 1.81223 A27 1.87171 0.00016 0.00000 0.00766 0.00810 1.87981 A28 1.92051 0.00003 0.00000 0.00812 0.00792 1.92843 A29 1.86033 -0.00005 0.00000 -0.01424 -0.01412 1.84620 A30 2.75981 0.00018 0.00000 0.00169 0.00142 2.76123 A31 2.58676 0.00016 0.00000 -0.02587 -0.02553 2.56123 A32 0.97381 0.00007 0.00000 -0.00785 -0.00766 0.96615 A33 2.10835 0.00005 0.00000 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D179 3.10295 0.00003 0.00000 0.12794 0.12820 -3.05204 D180 0.01844 0.00005 0.00000 -0.06665 -0.06691 -0.04846 D181 -3.11313 0.00006 0.00000 -0.08993 -0.09020 3.07985 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.178155 0.001800 NO RMS Displacement 0.024241 0.001200 NO Predicted change in Energy=-5.841094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400074 -0.787852 -0.489613 2 6 0 1.287336 -1.373935 0.306572 3 6 0 1.304680 1.338724 0.302219 4 6 0 2.402765 0.737693 -0.504511 5 1 0 3.354229 -1.130556 0.002137 6 1 0 2.397936 -1.193085 -1.535512 7 1 0 3.379489 1.102678 -0.079165 8 1 0 2.368382 1.117965 -1.559911 9 6 0 0.834915 -0.714775 1.442104 10 1 0 0.348965 -1.270279 2.257669 11 6 0 0.846673 0.685031 1.441156 12 1 0 0.366423 1.249317 2.253934 13 1 0 1.139202 2.421602 0.179563 14 1 0 1.104830 -2.453040 0.178895 15 6 0 -0.285325 -0.696476 -1.055239 16 1 0 0.161970 -1.354073 -1.806011 17 6 0 -0.264517 0.711178 -1.049737 18 1 0 0.200518 1.357395 -1.798363 19 6 0 -1.458411 1.170856 -0.265754 20 6 0 -1.497481 -1.127925 -0.286071 21 8 0 -2.196941 0.030596 0.138117 22 8 0 -1.878847 2.258307 0.109505 23 8 0 -1.973010 -2.206855 0.045566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488485 0.000000 3 C 2.519764 2.712718 0.000000 4 C 1.525619 2.522104 1.489242 0.000000 5 H 1.126800 2.103321 3.223049 2.156926 0.000000 6 H 1.121661 2.158567 3.313988 2.188810 1.811843 7 H 2.168369 3.264890 2.122735 1.126109 2.234856 8 H 2.186019 3.295753 2.155858 1.122346 2.909938 9 C 2.487286 1.388744 2.395178 2.890869 2.931436 10 H 3.462274 2.167502 3.397658 3.984932 3.760127 11 C 2.882760 2.391820 1.390778 2.491950 3.413937 12 H 3.976537 3.394371 2.167375 3.466622 4.434115 13 H 3.512575 3.800549 1.102294 2.213617 4.189947 14 H 2.213009 1.101852 3.799029 3.511759 2.615340 15 C 2.745842 2.187863 2.917679 3.096122 3.814817 16 H 2.657558 2.393711 3.605769 3.330247 3.675579 17 C 3.108194 2.931811 2.164250 2.722566 4.194490 18 H 3.339604 3.615535 2.373176 2.628303 4.401999 19 C 4.332961 3.787169 2.825854 3.892726 5.341327 20 C 3.917653 2.857788 3.779226 4.328991 4.860263 21 O 4.711310 3.760488 3.741588 4.697898 5.672940 22 O 5.286510 4.822524 3.319279 4.584919 6.235463 23 O 4.628590 3.375165 4.835314 5.302863 5.435051 6 7 8 9 10 6 H 0.000000 7 H 2.890488 0.000000 8 H 2.311368 1.793092 0.000000 9 C 3.396765 3.477391 3.836997 0.000000 10 H 4.311898 4.502865 4.935147 1.099945 0.000000 11 C 3.846335 2.983448 3.392556 1.399855 2.176613 12 H 4.944925 3.813584 4.309352 2.176284 2.519660 13 H 4.194265 2.612545 2.497223 3.394622 4.309639 14 H 2.489739 4.228923 4.167983 2.165668 2.508297 15 C 2.770772 4.197682 3.254083 2.737150 3.421539 16 H 2.258015 4.401141 3.322618 3.378136 4.068842 17 C 3.309207 3.791313 2.712546 3.074307 3.904032 18 H 3.376786 3.623034 2.194042 3.898329 4.835091 19 C 4.698076 4.841977 4.040048 3.425161 3.948850 20 C 4.091408 5.366864 4.648826 2.932124 3.146464 21 O 5.040964 5.682705 4.990776 3.383505 3.558990 22 O 5.736642 5.387130 4.703858 4.240229 4.693472 23 O 4.757385 6.294268 5.699094 3.472905 3.340979 11 12 13 14 15 11 C 0.000000 12 H 1.099849 0.000000 13 H 2.166303 2.504886 0.000000 14 H 3.392261 4.307956 4.874763 0.000000 15 C 3.069522 3.893779 3.643682 2.557564 0.000000 16 H 3.894978 4.827276 4.376437 2.456942 1.093693 17 C 2.727631 3.406160 2.531235 3.660180 1.407818 18 H 3.371064 4.057132 2.434308 4.387111 2.237558 19 C 2.909120 3.112074 2.917236 4.461002 2.342295 20 C 3.430040 3.946776 4.446128 2.957050 1.499029 21 O 3.374874 3.540169 4.104689 4.131803 2.367911 22 O 3.417155 3.264640 3.023274 5.577090 3.553404 23 O 4.273323 4.721754 5.579107 3.090547 2.518193 16 17 18 19 20 16 H 0.000000 17 C 2.240335 0.000000 18 H 2.711753 1.092838 0.000000 19 C 3.372431 1.500439 2.266215 0.000000 20 C 2.261667 2.342154 3.368537 2.299203 0.000000 21 O 3.355801 2.368217 3.355318 1.417297 1.418221 22 O 4.569838 2.518633 2.962323 1.224800 3.430523 23 O 2.951900 3.554372 4.563790 3.430840 1.224827 21 22 23 21 O 0.000000 22 O 2.250489 0.000000 23 O 2.250533 4.466613 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402076 -0.775138 -0.504664 2 6 0 1.303309 -1.362475 0.309789 3 6 0 1.298981 1.350078 0.280096 4 6 0 2.392437 0.750174 -0.533729 5 1 0 3.364545 -1.105713 -0.020875 6 1 0 2.391097 -1.190146 -1.546668 7 1 0 3.371065 1.126792 -0.123157 8 1 0 2.342846 1.120271 -1.592137 9 6 0 0.858784 -0.696293 1.444341 10 1 0 0.386721 -1.247945 2.270609 11 6 0 0.859373 0.703491 1.430285 12 1 0 0.384053 1.271566 2.243323 13 1 0 1.123472 2.430425 0.149341 14 1 0 1.127947 -2.444128 0.194245 15 6 0 -0.290315 -0.710175 -1.039883 16 1 0 0.153512 -1.371232 -1.789674 17 6 0 -0.280664 0.697588 -1.047668 18 1 0 0.170535 1.340407 -1.807602 19 6 0 -1.469056 1.155183 -0.254165 20 6 0 -1.490035 -1.143924 -0.252723 21 8 0 -2.193764 0.012981 0.168807 22 8 0 -1.893786 2.242759 0.115858 23 8 0 -1.953091 -2.223409 0.094400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2465122 0.8559438 0.6486082 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7817665912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502818051809E-01 A.U. after 15 cycles Convg = 0.4845D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330892 0.002259249 0.001549790 2 6 0.000272709 -0.001620919 0.000219932 3 6 0.002229502 0.001101355 0.002397972 4 6 0.000465478 -0.001173992 -0.001761083 5 1 0.001026466 -0.001457828 -0.001857279 6 1 -0.000153816 0.000649854 0.000672580 7 1 -0.000119024 0.000201366 0.000709577 8 1 -0.000788277 -0.000624214 -0.000146762 9 6 0.000163097 -0.000594934 0.000369901 10 1 -0.001305879 0.000454222 0.000024240 11 6 0.000440974 0.001545685 -0.000680614 12 1 -0.001109894 -0.000347437 0.000276150 13 1 0.001040286 0.000371791 0.000976256 14 1 0.000709791 -0.000365524 0.000657132 15 6 -0.008383508 0.004080265 0.002749452 16 1 -0.000841842 0.000966580 0.000596120 17 6 -0.009451908 -0.005102703 0.003246015 18 1 -0.001535656 -0.000199335 -0.000437699 19 6 0.001761043 -0.004779477 0.002107570 20 6 0.000835874 0.004507733 0.000910559 21 8 0.007495088 -0.000156921 -0.002844663 22 8 0.002305891 -0.011501868 -0.005526503 23 8 0.003612713 0.011787053 -0.004208643 ------------------------------------------------------------------- Cartesian Forces: Max 0.011787053 RMS 0.003246611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012925171 RMS 0.001736410 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 5 6 7 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02999 -0.00081 0.00350 0.00884 0.00958 Eigenvalues --- 0.01067 0.01189 0.01677 0.01801 0.02184 Eigenvalues --- 0.02370 0.02621 0.02747 0.02780 0.02857 Eigenvalues --- 0.03082 0.03337 0.03736 0.04027 0.04087 Eigenvalues --- 0.04802 0.05048 0.05179 0.06358 0.06489 Eigenvalues --- 0.06755 0.07257 0.07801 0.08099 0.08701 Eigenvalues --- 0.09180 0.09476 0.09804 0.10652 0.11695 Eigenvalues --- 0.13425 0.13837 0.15852 0.18701 0.21082 Eigenvalues --- 0.22775 0.24765 0.24981 0.25049 0.25925 Eigenvalues --- 0.26625 0.26950 0.28148 0.28288 0.30877 Eigenvalues --- 0.30912 0.31253 0.32073 0.33576 0.33595 Eigenvalues --- 0.34607 0.34792 0.38347 0.41923 0.42824 Eigenvalues --- 0.55130 0.95587 0.96795 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R5 1 -0.34444 -0.33091 -0.24112 -0.23688 -0.15672 R18 R10 R15 D41 D1 1 -0.15621 -0.14835 -0.14112 0.12972 -0.12408 RFO step: Lambda0=3.571449810D-04 Lambda=-2.84234249D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.01944292 RMS(Int)= 0.00442028 Iteration 2 RMS(Cart)= 0.00152126 RMS(Int)= 0.00052736 Iteration 3 RMS(Cart)= 0.00001132 RMS(Int)= 0.00052712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81283 0.00084 0.00000 0.00725 0.00730 2.82013 R2 2.88300 -0.00132 0.00000 -0.00568 -0.00509 2.87791 R3 2.12934 0.00050 0.00000 -0.00014 -0.00014 2.12920 R4 2.11963 -0.00078 0.00000 0.00318 0.00305 2.12268 R5 5.18889 0.00057 0.00000 -0.04287 -0.04308 5.14581 R6 5.02206 -0.00033 0.00000 0.00699 0.00712 5.02918 R7 2.62435 0.00048 0.00000 0.01423 0.01418 2.63853 R8 2.08220 -0.00046 0.00000 0.00118 0.00121 2.08341 R9 4.13446 0.00084 0.00000 -0.03496 -0.03491 4.09955 R10 4.52346 -0.00019 0.00000 0.03869 0.03868 4.56214 R11 2.81426 0.00054 0.00000 0.00391 0.00395 2.81820 R12 2.62819 -0.00034 0.00000 0.01222 0.01239 2.64058 R13 2.08303 -0.00057 0.00000 0.00070 0.00058 2.08361 R14 4.08984 0.00138 0.00000 -0.02984 -0.02967 4.06017 R15 4.48465 0.00063 0.00000 0.06017 0.06022 4.54487 R16 2.12804 0.00023 0.00000 -0.00168 -0.00168 2.12635 R17 2.12093 -0.00012 0.00000 0.00636 0.00657 2.12750 R18 5.14490 0.00035 0.00000 -0.06628 -0.06636 5.07854 R19 4.96677 -0.00021 0.00000 0.01902 0.01910 4.98587 R20 5.23600 0.00039 0.00000 -0.08192 -0.08234 5.15366 R21 5.12597 -0.00002 0.00000 -0.17042 -0.17077 4.95520 R22 2.07860 0.00037 0.00000 0.00231 0.00231 2.08090 R23 2.64534 -0.00041 0.00000 -0.00609 -0.00611 2.63924 R24 5.17246 -0.00006 0.00000 0.00619 0.00607 5.17854 R25 2.07841 0.00051 0.00000 0.00253 0.00253 2.08094 R26 5.15448 0.00007 0.00000 -0.00359 -0.00377 5.15071 R27 4.78334 0.00167 0.00000 0.01336 0.01378 4.79712 R28 4.83310 0.00123 0.00000 -0.00617 -0.00589 4.82720 R29 2.06678 -0.00074 0.00000 0.00066 0.00083 2.06762 R30 2.66039 -0.00896 0.00000 -0.00475 -0.00511 2.65528 R31 2.83275 -0.01078 0.00000 -0.03829 -0.03827 2.79448 R32 2.06516 -0.00045 0.00000 -0.00010 0.00018 2.06535 R33 2.83542 -0.01081 0.00000 -0.03591 -0.03579 2.79963 R34 2.67830 -0.01032 0.00000 -0.02960 -0.02974 2.64857 R35 2.31454 -0.01270 0.00000 -0.01572 -0.01572 2.29882 R36 2.68005 -0.01037 0.00000 -0.02846 -0.02867 2.65138 R37 2.31459 -0.01293 0.00000 -0.01614 -0.01614 2.29845 A1 1.98261 -0.00042 0.00000 0.00187 0.00181 1.98442 A2 1.85442 0.00028 0.00000 0.02120 0.02131 1.87573 A3 1.93381 0.00004 0.00000 -0.01407 -0.01429 1.91952 A4 1.88272 0.00062 0.00000 0.02492 0.02333 1.90605 A5 1.93067 -0.00028 0.00000 -0.01545 -0.01544 1.91523 A6 1.53723 -0.00090 0.00000 -0.00872 -0.00876 1.52847 A7 1.78206 -0.00096 0.00000 -0.01953 -0.01977 1.76229 A8 1.87410 -0.00018 0.00000 -0.01677 -0.01586 1.85823 A9 2.76024 0.00044 0.00000 0.01447 0.01359 2.77383 A10 2.61496 0.00033 0.00000 -0.01087 -0.01107 2.60389 A11 0.99981 0.00019 0.00000 -0.02658 -0.02647 0.97334 A12 2.08750 0.00056 0.00000 -0.00454 -0.00458 2.08293 A13 2.03472 -0.00020 0.00000 0.00221 0.00224 2.03696 A14 2.10091 -0.00021 0.00000 -0.00488 -0.00507 2.09585 A15 2.17067 -0.00070 0.00000 0.01092 0.01050 2.18117 A16 1.39793 0.00043 0.00000 0.02084 0.02107 1.41899 A17 2.09064 0.00088 0.00000 0.00439 0.00442 2.09506 A18 2.03408 -0.00019 0.00000 0.00140 0.00144 2.03552 A19 2.09836 -0.00049 0.00000 -0.00952 -0.00961 2.08875 A20 2.18381 -0.00066 0.00000 0.00103 0.00040 2.18421 A21 1.39381 0.00042 0.00000 0.02258 0.02314 1.41695 A22 1.97901 -0.00008 0.00000 -0.00089 -0.00125 1.97776 A23 1.89857 0.00047 0.00000 0.03225 0.02924 1.92781 A24 1.92616 -0.00036 0.00000 -0.01620 -0.01621 1.90995 A25 1.56128 -0.00058 0.00000 0.00839 0.00815 1.56943 A26 1.81223 -0.00064 0.00000 0.00884 0.00830 1.82054 A27 1.87981 -0.00032 0.00000 0.03220 0.03361 1.91341 A28 1.92843 0.00011 0.00000 -0.01739 -0.01766 1.91077 A29 1.84620 0.00021 0.00000 -0.02968 -0.02894 1.81726 A30 2.76123 0.00012 0.00000 0.00857 0.00177 2.76300 A31 2.56123 0.00019 0.00000 -0.05617 -0.05703 2.50420 A32 0.96615 -0.00003 0.00000 -0.05453 -0.05408 0.91207 A33 2.10655 0.00023 0.00000 0.00333 0.00341 2.10996 A34 2.06160 -0.00029 0.00000 -0.00218 -0.00216 2.05945 A35 2.10508 0.00000 0.00000 0.00010 -0.00005 2.10503 A36 2.09331 0.00003 0.00000 0.01647 0.01642 2.10973 A37 1.56693 -0.00073 0.00000 0.00448 0.00438 1.57131 A38 2.06386 -0.00045 0.00000 0.00029 0.00035 2.06421 A39 2.10345 0.00042 0.00000 -0.00012 -0.00006 2.10339 A40 2.10467 -0.00002 0.00000 0.00078 0.00064 2.10531 A41 1.57758 -0.00093 0.00000 -0.00422 -0.00423 1.57335 A42 2.08524 0.00016 0.00000 0.02000 0.01997 2.10521 A43 0.94168 0.00036 0.00000 0.00629 0.00629 0.94797 A44 0.85815 -0.00012 0.00000 0.00730 0.00733 0.86548 A45 1.58881 0.00081 0.00000 0.00049 0.00044 1.58925 A46 2.31251 0.00026 0.00000 0.01642 0.01636 2.32887 A47 0.87145 -0.00005 0.00000 0.01177 0.01181 0.88326 A48 1.87188 0.00087 0.00000 -0.00111 -0.00112 1.87075 A49 1.74442 0.00016 0.00000 0.00861 0.00847 1.75289 A50 1.32905 0.00015 0.00000 0.01191 0.01188 1.34094 A51 0.96935 -0.00015 0.00000 0.01088 0.01086 0.98021 A52 0.89846 -0.00018 0.00000 0.01316 0.01346 0.91192 A53 1.73714 0.00063 0.00000 0.00566 0.00568 1.74282 A54 2.53298 0.00041 0.00000 0.01321 0.01289 2.54587 A55 0.84020 -0.00013 0.00000 0.00160 0.00153 0.84173 A56 2.04307 -0.00020 0.00000 0.03910 0.03921 2.08227 A57 1.56787 0.00077 0.00000 -0.00812 -0.00808 1.55978 A58 1.43121 -0.00033 0.00000 0.01181 0.01173 1.44294 A59 1.26190 -0.00022 0.00000 0.04010 0.04028 1.30217 A60 2.31422 0.00063 0.00000 -0.00110 -0.00124 2.31298 A61 1.56505 0.00053 0.00000 0.00359 0.00358 1.56863 A62 2.21159 0.00013 0.00000 -0.01349 -0.01390 2.19768 A63 2.10584 0.00065 0.00000 -0.00156 -0.00244 2.10341 A64 1.87311 -0.00103 0.00000 -0.00614 -0.00608 1.86704 A65 0.88955 0.00006 0.00000 0.02436 0.02435 0.91390 A66 1.87872 0.00072 0.00000 0.00785 0.00800 1.88672 A67 1.73320 0.00023 0.00000 0.01085 0.01082 1.74403 A68 0.94974 0.00026 0.00000 0.01129 0.01139 0.96112 A69 0.86697 -0.00021 0.00000 0.00750 0.00737 0.87435 A70 1.59580 0.00066 0.00000 -0.00040 -0.00029 1.59551 A71 2.30759 0.00031 0.00000 0.02071 0.02072 2.32831 A72 1.34670 0.00017 0.00000 0.02423 0.02415 1.37084 A73 0.99050 -0.00013 0.00000 0.02354 0.02358 1.01408 A74 1.73509 0.00053 0.00000 -0.01009 -0.01045 1.72465 A75 0.88853 -0.00017 0.00000 0.02994 0.03023 0.91876 A76 2.54040 0.00050 0.00000 0.03560 0.03570 2.57610 A77 0.84606 -0.00043 0.00000 -0.00048 -0.00052 0.84553 A78 1.57080 0.00088 0.00000 0.00791 0.00791 1.57871 A79 2.04642 -0.00029 0.00000 0.04827 0.04864 2.09506 A80 1.42016 -0.00025 0.00000 0.00514 0.00510 1.42526 A81 2.32642 0.00040 0.00000 0.00554 0.00548 2.33190 A82 1.26310 -0.00010 0.00000 0.04258 0.04305 1.30615 A83 1.55128 0.00062 0.00000 0.01277 0.01290 1.56419 A84 2.20789 0.00013 0.00000 -0.01533 -0.01649 2.19140 A85 1.87193 -0.00092 0.00000 -0.00816 -0.00842 1.86352 A86 2.11223 0.00052 0.00000 -0.00726 -0.00855 2.10368 A87 1.89340 0.00219 0.00000 0.01314 0.01335 1.90675 A88 2.35354 0.00004 0.00000 -0.00175 -0.00187 2.35167 A89 2.03547 -0.00221 0.00000 -0.01105 -0.01117 2.02430 A90 1.89354 0.00226 0.00000 0.01279 0.01287 1.90640 A91 2.35521 -0.00006 0.00000 -0.00104 -0.00108 2.35413 A92 2.03433 -0.00219 0.00000 -0.01178 -0.01182 2.02251 A93 1.89123 -0.00246 0.00000 -0.01167 -0.01179 1.87944 D1 -0.58607 -0.00012 0.00000 -0.02425 -0.02410 -0.61016 D2 2.91925 -0.00051 0.00000 -0.00231 -0.00219 2.91706 D3 1.48099 0.00058 0.00000 0.02135 0.02047 1.50146 D4 -1.29688 0.00019 0.00000 0.04329 0.04238 -1.25450 D5 -2.77190 0.00055 0.00000 0.00627 0.00621 -2.76569 D6 0.73342 0.00015 0.00000 0.02822 0.02812 0.76154 D7 0.01852 0.00031 0.00000 0.03223 0.03215 0.05068 D8 2.10951 0.00018 0.00000 0.09469 0.09579 2.20531 D9 -2.15554 0.00050 0.00000 0.06854 0.06841 -2.08713 D10 -0.81980 0.00015 0.00000 0.01615 0.01621 -0.80359 D11 -1.14698 0.00026 0.00000 0.01188 0.01206 -1.13492 D12 -2.03217 -0.00019 0.00000 -0.01163 -0.01171 -2.04388 D13 0.05882 -0.00032 0.00000 0.05083 0.05193 0.11075 D14 2.07695 0.00000 0.00000 0.02468 0.02454 2.10149 D15 -2.87049 -0.00035 0.00000 -0.02772 -0.02766 -2.89815 D16 3.08551 -0.00024 0.00000 -0.03199 -0.03180 3.05371 D17 2.20603 -0.00019 0.00000 0.00248 0.00251 2.20853 D18 -1.98617 -0.00031 0.00000 0.06494 0.06615 -1.92002 D19 0.03197 0.00001 0.00000 0.03879 0.03876 0.07072 D20 1.36770 -0.00034 0.00000 -0.01361 -0.01344 1.35426 D21 1.04052 -0.00023 0.00000 -0.01788 -0.01758 1.02294 D22 0.84386 0.00012 0.00000 0.02666 0.02655 0.87041 D23 2.93485 -0.00001 0.00000 0.08912 0.09019 3.02504 D24 -1.33020 0.00031 0.00000 0.06297 0.06280 -1.26740 D25 0.00553 -0.00004 0.00000 0.01057 0.01061 0.01614 D26 -0.32165 0.00007 0.00000 0.00630 0.00646 -0.31519 D27 1.17029 -0.00008 0.00000 0.03735 0.03697 1.20726 D28 -3.02191 -0.00021 0.00000 0.09981 0.10061 -2.92130 D29 -1.00377 0.00011 0.00000 0.07366 0.07322 -0.93055 D30 0.33196 -0.00024 0.00000 0.02126 0.02102 0.35299 D31 0.00478 -0.00013 0.00000 0.01699 0.01688 0.02166 D32 -1.56476 -0.00033 0.00000 -0.01012 -0.01009 -1.57486 D33 -2.65542 0.00001 0.00000 -0.00586 -0.00579 -2.66121 D34 -0.01070 0.00004 0.00000 -0.02033 -0.02018 -0.03088 D35 -2.01536 0.00057 0.00000 -0.01937 -0.01926 -2.03463 D36 0.84106 -0.00011 0.00000 0.09194 0.09227 0.93333 D37 -0.24961 0.00024 0.00000 0.09620 0.09658 -0.15303 D38 2.39512 0.00027 0.00000 0.08173 0.08219 2.47730 D39 0.39045 0.00080 0.00000 0.08269 0.08310 0.47356 D40 -2.69263 -0.00048 0.00000 0.01137 0.01118 -2.68145 D41 0.59921 -0.00003 0.00000 0.00204 0.00187 0.60108 D42 0.07128 -0.00006 0.00000 -0.00992 -0.00994 0.06134 D43 -2.92007 0.00039 0.00000 -0.01926 -0.01925 -2.93931 D44 1.80205 -0.00011 0.00000 0.02313 0.02321 1.82527 D45 -1.18929 0.00034 0.00000 0.01379 0.01390 -1.17539 D46 2.01054 -0.00003 0.00000 0.00898 0.00882 2.01936 D47 0.55797 -0.00018 0.00000 -0.02270 -0.02281 0.53516 D48 -1.54368 -0.00049 0.00000 -0.08482 -0.08366 -1.62735 D49 2.73080 -0.00062 0.00000 -0.05840 -0.05828 2.67252 D50 -2.94808 0.00030 0.00000 -0.03559 -0.03567 -2.98375 D51 1.23345 -0.00002 0.00000 -0.09771 -0.09652 1.13692 D52 -0.77525 -0.00015 0.00000 -0.07129 -0.07115 -0.84640 D53 -0.59735 0.00015 0.00000 0.00159 0.00169 -0.59566 D54 2.70359 0.00052 0.00000 -0.00520 -0.00510 2.69849 D55 2.92223 -0.00042 0.00000 0.01253 0.01251 2.93474 D56 -0.06002 -0.00005 0.00000 0.00574 0.00572 -0.05430 D57 1.19003 -0.00015 0.00000 -0.01239 -0.01264 1.17739 D58 -1.79222 0.00022 0.00000 -0.01917 -0.01943 -1.81165 D59 1.54212 0.00066 0.00000 -0.01011 -0.01019 1.53193 D60 2.63279 0.00001 0.00000 -0.02009 -0.02012 2.61267 D61 -0.01079 0.00004 0.00000 -0.02054 -0.02047 -0.03126 D62 1.99709 -0.00045 0.00000 -0.02321 -0.02338 1.97371 D63 -1.03226 0.00067 0.00000 -0.23561 -0.23539 -1.26765 D64 0.05842 0.00001 0.00000 -0.24560 -0.24532 -0.18691 D65 -2.58517 0.00005 0.00000 -0.24605 -0.24568 -2.83084 D66 -0.57729 -0.00044 0.00000 -0.24871 -0.24858 -0.82587 D67 0.97329 0.00034 0.00000 -0.01032 -0.01052 0.96278 D68 0.00489 -0.00002 0.00000 0.00735 0.00727 0.01216 D69 2.98702 -0.00035 0.00000 0.01406 0.01400 3.00102 D70 0.80287 0.00013 0.00000 -0.00794 -0.00794 0.79493 D71 -2.98659 0.00041 0.00000 -0.00227 -0.00232 -2.98892 D72 -0.00446 0.00008 0.00000 0.00444 0.00440 -0.00005 D73 -2.18861 0.00056 0.00000 -0.01756 -0.01753 -2.20614 D74 -0.80002 -0.00008 0.00000 0.02132 0.02118 -0.77884 D75 2.18211 -0.00041 0.00000 0.02803 0.02791 2.21002 D76 -0.00204 0.00007 0.00000 0.00603 0.00598 0.00394 D77 -2.48784 -0.00020 0.00000 0.00477 0.00474 -2.48310 D78 -2.34015 -0.00018 0.00000 0.00570 0.00576 -2.33439 D79 -1.36564 -0.00055 0.00000 0.01029 0.01032 -1.35532 D80 -1.77829 -0.00003 0.00000 -0.00569 -0.00583 -1.78412 D81 2.20013 -0.00063 0.00000 -0.00162 -0.00147 2.19866 D82 0.32352 0.00051 0.00000 0.00394 0.00409 0.32761 D83 1.59916 0.00031 0.00000 -0.00529 -0.00537 1.59379 D84 1.74685 0.00033 0.00000 -0.00436 -0.00435 1.74250 D85 2.72136 -0.00005 0.00000 0.00023 0.00021 2.72157 D86 2.30871 0.00047 0.00000 -0.01574 -0.01594 2.29276 D87 0.00395 -0.00013 0.00000 -0.01168 -0.01159 -0.00764 D88 -1.87266 0.00102 0.00000 -0.00612 -0.00602 -1.87869 D89 -1.59758 -0.00031 0.00000 -0.00532 -0.00552 -1.60309 D90 -1.73539 -0.00046 0.00000 0.00141 0.00152 -1.73386 D91 -2.72468 0.00000 0.00000 -0.00867 -0.00856 -2.73324 D92 0.00396 -0.00013 0.00000 -0.01171 -0.01164 -0.00768 D93 -2.29988 -0.00076 0.00000 -0.02092 -0.02139 -2.32127 D94 1.87945 -0.00118 0.00000 -0.02148 -0.02160 1.85785 D95 2.48576 0.00030 0.00000 -0.01170 -0.01184 2.47392 D96 2.34795 0.00014 0.00000 -0.00497 -0.00480 2.34316 D97 1.35866 0.00061 0.00000 -0.01505 -0.01488 1.34377 D98 -2.19589 0.00048 0.00000 -0.01809 -0.01796 -2.21385 D99 1.78346 -0.00015 0.00000 -0.02730 -0.02771 1.75575 D100 -0.32039 -0.00057 0.00000 -0.02786 -0.02792 -0.34831 D101 -0.50563 -0.00018 0.00000 0.00370 0.00367 -0.50196 D102 0.00600 -0.00003 0.00000 0.01145 0.01149 0.01749 D103 0.40007 0.00000 0.00000 0.02621 0.02596 0.42603 D104 -0.94352 -0.00030 0.00000 -0.00009 -0.00012 -0.94364 D105 -0.51800 -0.00018 0.00000 0.00523 0.00523 -0.51277 D106 1.23335 0.00017 0.00000 0.06411 0.06382 1.29716 D107 -2.35653 -0.00036 0.00000 -0.00837 -0.00827 -2.36480 D108 -0.00171 0.00001 0.00000 0.01324 0.01327 0.01155 D109 0.50991 0.00017 0.00000 0.02099 0.02108 0.53100 D110 0.90399 0.00019 0.00000 0.03575 0.03555 0.93954 D111 -0.43960 -0.00011 0.00000 0.00944 0.00947 -0.43013 D112 -0.01408 0.00002 0.00000 0.01477 0.01482 0.00075 D113 1.73727 0.00036 0.00000 0.07365 0.07341 1.81068 D114 -1.85261 -0.00017 0.00000 0.00116 0.00132 -1.85128 D115 -0.88923 -0.00007 0.00000 -0.00063 -0.00062 -0.88985 D116 -0.37761 0.00008 0.00000 0.00713 0.00720 -0.37040 D117 0.01647 0.00011 0.00000 0.02189 0.02167 0.03814 D118 -1.32712 -0.00019 0.00000 -0.00442 -0.00441 -1.33153 D119 -0.90160 -0.00007 0.00000 0.00091 0.00094 -0.90066 D120 0.84975 0.00028 0.00000 0.05979 0.05953 0.90927 D121 -2.74013 -0.00025 0.00000 -0.01270 -0.01256 -2.75269 D122 0.43586 0.00018 0.00000 0.00979 0.00974 0.44560 D123 0.94749 0.00034 0.00000 0.01754 0.01755 0.96504 D124 1.34156 0.00037 0.00000 0.03231 0.03202 1.37358 D125 -0.00203 0.00006 0.00000 0.00600 0.00594 0.00392 D126 0.42350 0.00019 0.00000 0.01132 0.01129 0.43479 D127 2.17484 0.00053 0.00000 0.07020 0.06988 2.24472 D128 -1.41504 0.00001 0.00000 -0.00228 -0.00221 -1.41724 D129 0.00639 0.00004 0.00000 0.02168 0.02160 0.02798 D130 0.51801 0.00020 0.00000 0.02943 0.02941 0.54743 D131 0.91209 0.00023 0.00000 0.04419 0.04388 0.95597 D132 -0.43150 -0.00007 0.00000 0.01788 0.01780 -0.41370 D133 -0.00598 0.00005 0.00000 0.02321 0.02315 0.01717 D134 1.74536 0.00039 0.00000 0.08209 0.08174 1.82710 D135 -1.84451 -0.00013 0.00000 0.00961 0.00965 -1.83486 D136 -1.73574 -0.00031 0.00000 -0.02869 -0.02852 -1.76426 D137 -1.22411 -0.00015 0.00000 -0.02094 -0.02071 -1.24482 D138 -0.83004 -0.00013 0.00000 -0.00618 -0.00624 -0.83628 D139 -2.17362 -0.00043 0.00000 -0.03248 -0.03232 -2.20594 D140 -1.74810 -0.00030 0.00000 -0.02716 -0.02697 -1.77507 D141 0.00324 0.00004 0.00000 0.03172 0.03162 0.03486 D142 2.69655 -0.00049 0.00000 -0.04076 -0.04047 2.65608 D143 1.85947 0.00013 0.00000 0.01992 0.01981 1.87928 D144 2.37110 0.00028 0.00000 0.02767 0.02762 2.39872 D145 2.76517 0.00031 0.00000 0.04243 0.04209 2.80726 D146 1.42159 0.00001 0.00000 0.01612 0.01601 1.43760 D147 1.84711 0.00013 0.00000 0.02145 0.02136 1.86847 D148 -2.68474 0.00048 0.00000 0.08033 0.07995 -2.60479 D149 0.00858 -0.00005 0.00000 0.00785 0.00786 0.01644 D150 1.91149 -0.00005 0.00000 -0.00247 -0.00261 1.90888 D151 -1.21332 -0.00036 0.00000 0.00034 0.00026 -1.21306 D152 1.97398 0.00038 0.00000 -0.00661 -0.00677 1.96721 D153 -1.15083 0.00006 0.00000 -0.00380 -0.00390 -1.15473 D154 2.44432 -0.00033 0.00000 0.02079 0.02114 2.46546 D155 -0.68049 -0.00064 0.00000 0.02360 0.02401 -0.65648 D156 1.54795 0.00055 0.00000 -0.01085 -0.01098 1.53698 D157 -1.57686 0.00023 0.00000 -0.00804 -0.00810 -1.58496 D158 2.38039 0.00028 0.00000 -0.00847 -0.00868 2.37170 D159 -0.74442 -0.00004 0.00000 -0.00566 -0.00581 -0.75024 D160 -2.69685 0.00021 0.00000 0.04172 0.04165 -2.65520 D161 0.46152 -0.00011 0.00000 0.04453 0.04452 0.50605 D162 0.02409 -0.00032 0.00000 -0.00697 -0.00704 0.01705 D163 -3.10072 -0.00064 0.00000 -0.00416 -0.00417 -3.10489 D164 -1.99102 -0.00022 0.00000 -0.01679 -0.01686 -2.00788 D165 1.10541 0.00029 0.00000 -0.00675 -0.00675 1.09866 D166 -1.93202 0.00017 0.00000 -0.01017 -0.01003 -1.94205 D167 1.16441 0.00068 0.00000 -0.00012 0.00009 1.16450 D168 -2.46591 0.00017 0.00000 -0.03389 -0.03430 -2.50021 D169 0.63052 0.00068 0.00000 -0.02384 -0.02418 0.60633 D170 -1.56218 -0.00063 0.00000 -0.01773 -0.01774 -1.57992 D171 1.53425 -0.00012 0.00000 -0.00768 -0.00763 1.52662 D172 -2.40186 -0.00005 0.00000 -0.01542 -0.01537 -2.41722 D173 0.69457 0.00046 0.00000 -0.00537 -0.00525 0.68932 D174 -0.03853 0.00038 0.00000 -0.00635 -0.00641 -0.04495 D175 3.05790 0.00089 0.00000 0.00370 0.00370 3.06160 D176 2.68440 -0.00020 0.00000 -0.07652 -0.07658 2.60781 D177 -0.50236 0.00031 0.00000 -0.06647 -0.06647 -0.56883 D178 0.05374 -0.00066 0.00000 0.00168 0.00174 0.05548 D179 -3.05204 -0.00110 0.00000 -0.00642 -0.00638 -3.05842 D180 -0.04846 0.00064 0.00000 0.00327 0.00332 -0.04514 D181 3.07985 0.00090 0.00000 0.00111 0.00112 3.08098 Item Value Threshold Converged? Maximum Force 0.012925 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.173733 0.001800 NO RMS Displacement 0.020483 0.001200 NO Predicted change in Energy=-1.834263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394831 -0.788700 -0.469454 2 6 0 1.272970 -1.373067 0.322409 3 6 0 1.305875 1.340670 0.318781 4 6 0 2.391702 0.733833 -0.503892 5 1 0 3.357819 -1.147058 -0.007134 6 1 0 2.375483 -1.191841 -1.517715 7 1 0 3.388209 1.136747 -0.171101 8 1 0 2.295762 1.084177 -1.569505 9 6 0 0.824525 -0.709584 1.466172 10 1 0 0.341458 -1.261838 2.287286 11 6 0 0.849034 0.686824 1.466095 12 1 0 0.385676 1.256058 2.287001 13 1 0 1.154794 2.427766 0.213292 14 1 0 1.094522 -2.454696 0.205259 15 6 0 -0.264158 -0.692019 -1.048594 16 1 0 0.169162 -1.330574 -1.824231 17 6 0 -0.243490 0.712831 -1.030865 18 1 0 0.183030 1.352054 -1.808027 19 6 0 -1.437378 1.148364 -0.269430 20 6 0 -1.479425 -1.115107 -0.319967 21 8 0 -2.182761 0.022080 0.105084 22 8 0 -1.868223 2.221903 0.107023 23 8 0 -1.965563 -2.186333 -0.010935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492349 0.000000 3 C 2.518205 2.713939 0.000000 4 C 1.522925 2.524552 1.491329 0.000000 5 H 1.126724 2.122799 3.241217 2.172073 0.000000 6 H 1.123276 2.152774 3.306114 2.176309 1.802455 7 H 2.187043 3.319180 2.148880 1.125218 2.289885 8 H 2.174303 3.265500 2.147391 1.125823 2.923590 9 C 2.493746 1.396247 2.398280 2.901836 2.963038 10 H 3.469844 2.177344 3.402669 3.997109 3.791566 11 C 2.883229 2.393928 1.397336 2.502576 3.439118 12 H 3.976907 3.399885 2.174354 3.476485 4.457764 13 H 3.514183 3.804235 1.102602 2.216687 4.204911 14 H 2.218465 1.102492 3.802941 3.514582 2.622507 15 C 2.723045 2.169387 2.909733 3.063226 3.796106 16 H 2.661325 2.414179 3.608346 3.308286 3.674650 17 C 3.087153 2.912383 2.148548 2.687448 4.180507 18 H 3.356586 3.626708 2.405041 2.638408 4.423581 19 C 4.298611 3.748850 2.812190 3.858584 5.322752 20 C 3.890855 2.838110 3.767856 4.293954 4.847455 21 O 4.684209 3.733061 3.735630 4.669386 5.663701 22 O 5.250684 4.778838 3.300955 4.553518 6.218878 23 O 4.601810 3.355684 4.821905 5.268410 5.423883 6 7 8 9 10 6 H 0.000000 7 H 2.874249 0.000000 8 H 2.278002 1.775314 0.000000 9 C 3.397297 3.558382 3.820662 0.000000 10 H 4.315112 4.591249 4.919139 1.101165 0.000000 11 C 3.842207 3.054546 3.386116 1.396623 2.174688 12 H 4.942409 3.882230 4.307043 2.174879 2.518284 13 H 4.193807 2.608185 2.507071 3.394371 4.310004 14 H 2.490844 4.277979 4.137196 2.169842 2.514925 15 C 2.727197 4.177819 3.159021 2.740363 3.437958 16 H 2.231827 4.379815 3.227745 3.412020 4.115699 17 C 3.274724 3.756080 2.622180 3.065798 3.905330 18 H 3.370836 3.605421 2.142963 3.922021 4.860979 19 C 4.644641 4.826603 3.953562 3.403012 3.938290 20 C 4.037426 5.365340 4.544253 2.943285 3.183538 21 O 4.988454 5.688100 4.897905 3.381074 3.575211 22 O 5.683525 5.374476 4.630760 4.206161 4.666121 23 O 4.701498 6.303284 5.593234 3.485287 3.385093 11 12 13 14 15 11 C 0.000000 12 H 1.101188 0.000000 13 H 2.166537 2.502941 0.000000 14 H 3.393983 4.313445 4.882840 0.000000 15 C 3.076373 3.917077 3.652238 2.554445 0.000000 16 H 3.918976 4.862076 4.387265 2.497753 1.094135 17 C 2.725637 3.420407 2.538528 3.653971 1.405114 18 H 3.406754 4.101163 2.487411 4.401759 2.225972 19 C 2.907361 3.141730 2.930742 4.429209 2.317445 20 C 3.443646 3.987144 4.446957 2.948825 1.478775 21 O 3.389103 3.588919 4.115618 4.109141 2.349883 22 O 3.403973 3.281040 3.031881 5.536974 3.521280 23 O 4.284695 4.760136 5.574658 3.079429 2.490881 16 17 18 19 20 16 H 0.000000 17 C 2.230519 0.000000 18 H 2.682713 1.092934 0.000000 19 C 3.338190 1.481500 2.243768 0.000000 20 C 2.242114 2.318247 3.326404 2.264425 0.000000 21 O 3.329185 2.351232 3.320511 1.401561 1.403048 22 O 4.527778 2.492357 2.937974 1.216482 3.386608 23 O 2.928723 3.522918 4.512890 3.386149 1.216288 21 22 23 21 O 0.000000 22 O 2.222197 0.000000 23 O 2.222099 4.410888 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380718 -0.797939 -0.500748 2 6 0 1.278028 -1.365489 0.329353 3 6 0 1.309061 1.347561 0.267196 4 6 0 2.375789 0.723515 -0.567503 5 1 0 3.354470 -1.146219 -0.053515 6 1 0 2.337173 -1.223315 -1.539452 7 1 0 3.379527 1.133581 -0.266722 8 1 0 2.254773 1.051071 -1.637801 9 6 0 0.855966 -0.677871 1.468894 10 1 0 0.392559 -1.212590 2.312631 11 6 0 0.879552 0.718223 1.438521 12 1 0 0.435108 1.304736 2.257720 13 1 0 1.154847 2.432140 0.142147 14 1 0 1.097604 -2.449395 0.239452 15 6 0 -0.291127 -0.714034 -1.019571 16 1 0 0.124390 -1.368893 -1.791346 17 6 0 -0.270971 0.690878 -1.032236 18 1 0 0.136874 1.313474 -1.832576 19 6 0 -1.447047 1.142338 -0.252576 20 6 0 -1.488779 -1.121702 -0.253927 21 8 0 -2.182748 0.024167 0.163129 22 8 0 -1.869691 2.223582 0.110898 23 8 0 -1.966869 -2.186182 0.089104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585484 0.8616701 0.6572153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1558112982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501358394439E-01 A.U. after 14 cycles Convg = 0.8565D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782842 -0.000648260 0.000724717 2 6 -0.001712498 0.002109295 -0.001671748 3 6 -0.000305721 -0.001815090 -0.000321719 4 6 -0.000587538 0.001216053 -0.004794593 5 1 -0.000486289 0.000265098 0.000000449 6 1 0.000189963 0.000098984 0.000510078 7 1 -0.001231994 -0.001740842 0.004145660 8 1 -0.000497909 -0.000466354 0.000056645 9 6 0.001355471 0.001492656 -0.000849487 10 1 -0.000583810 0.000446002 -0.001027958 11 6 0.000988493 -0.001086238 -0.001204300 12 1 -0.000515281 -0.000505709 -0.000666919 13 1 0.000945287 -0.000019695 0.000292340 14 1 0.000756504 0.000362398 0.000321578 15 6 0.009122511 -0.006415639 -0.003613529 16 1 0.000159110 0.000138267 0.000571232 17 6 0.005998495 0.005501990 -0.002834845 18 1 0.000383235 0.001009398 -0.000034749 19 6 0.000716014 0.002626929 0.000983127 20 6 0.000339927 -0.002171067 0.001585823 21 8 -0.006064209 -0.000282155 0.004902643 22 8 -0.004772986 0.011088534 0.001498281 23 8 -0.004979618 -0.011204552 0.001427273 ------------------------------------------------------------------- Cartesian Forces: Max 0.011204552 RMS 0.003106411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012221171 RMS 0.001599119 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03197 0.00013 0.00287 0.00914 0.00933 Eigenvalues --- 0.01074 0.01211 0.01673 0.01779 0.02156 Eigenvalues --- 0.02329 0.02614 0.02710 0.02759 0.02846 Eigenvalues --- 0.03096 0.03362 0.03784 0.04067 0.04162 Eigenvalues --- 0.04748 0.05048 0.05080 0.06361 0.06379 Eigenvalues --- 0.06600 0.07131 0.07834 0.08067 0.09143 Eigenvalues --- 0.09229 0.09573 0.10032 0.11495 0.11835 Eigenvalues --- 0.13450 0.13953 0.15723 0.18694 0.20961 Eigenvalues --- 0.22383 0.24647 0.24988 0.25052 0.25823 Eigenvalues --- 0.26518 0.26872 0.27782 0.27949 0.30877 Eigenvalues --- 0.30912 0.31201 0.32111 0.33576 0.33609 Eigenvalues --- 0.34615 0.34862 0.38337 0.42557 0.42806 Eigenvalues --- 0.55284 0.95587 0.97288 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.34217 -0.32737 -0.23695 -0.22827 -0.16579 R5 R10 R15 D1 D41 1 -0.16153 -0.13758 -0.12544 -0.12441 0.12425 RFO step: Lambda0=2.493573769D-04 Lambda=-2.26581832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01362258 RMS(Int)= 0.00028069 Iteration 2 RMS(Cart)= 0.00023567 RMS(Int)= 0.00010828 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 -0.00087 0.00000 -0.00469 -0.00474 2.81539 R2 2.87791 0.00015 0.00000 -0.00254 -0.00251 2.87540 R3 2.12920 -0.00050 0.00000 -0.00196 -0.00196 2.12724 R4 2.12268 -0.00009 0.00000 0.00008 0.00021 2.12290 R5 5.14581 -0.00023 0.00000 -0.00149 -0.00150 5.14431 R6 5.02918 0.00037 0.00000 -0.00527 -0.00528 5.02390 R7 2.63853 -0.00073 0.00000 -0.00947 -0.00948 2.62905 R8 2.08341 0.00031 0.00000 -0.00063 -0.00058 2.08282 R9 4.09955 -0.00106 0.00000 0.00193 0.00195 4.10150 R10 4.56214 -0.00045 0.00000 -0.01047 -0.01046 4.55168 R11 2.81820 -0.00087 0.00000 -0.00414 -0.00419 2.81401 R12 2.64058 -0.00087 0.00000 -0.01099 -0.01087 2.62972 R13 2.08361 0.00044 0.00000 -0.00059 -0.00061 2.08301 R14 4.06017 -0.00074 0.00000 0.03414 0.03418 4.09435 R15 4.54487 0.00009 0.00000 0.01284 0.01294 4.55781 R16 2.12635 -0.00049 0.00000 -0.00061 -0.00061 2.12575 R17 2.12750 0.00033 0.00000 -0.00181 -0.00182 2.12568 R18 5.07854 -0.00041 0.00000 0.02778 0.02777 5.10631 R19 4.98587 0.00065 0.00000 0.01664 0.01667 5.00254 R20 5.15366 -0.00017 0.00000 -0.02822 -0.02834 5.12531 R21 4.95520 -0.00059 0.00000 0.04044 0.04036 4.99557 R22 2.08090 -0.00073 0.00000 -0.00169 -0.00169 2.07921 R23 2.63924 -0.00099 0.00000 0.00153 0.00157 2.64080 R24 5.17854 -0.00104 0.00000 -0.03674 -0.03666 5.14188 R25 2.08094 -0.00054 0.00000 -0.00128 -0.00128 2.07967 R26 5.15071 -0.00080 0.00000 -0.01877 -0.01865 5.13205 R27 4.79712 -0.00064 0.00000 0.05265 0.05258 4.84971 R28 4.82720 -0.00104 0.00000 0.01944 0.01935 4.84656 R29 2.06762 -0.00030 0.00000 -0.00148 -0.00152 2.06610 R30 2.65528 0.00779 0.00000 0.00732 0.00722 2.66250 R31 2.79448 0.01023 0.00000 0.02496 0.02496 2.81944 R32 2.06535 0.00034 0.00000 -0.00061 -0.00074 2.06461 R33 2.79963 0.00983 0.00000 0.02116 0.02115 2.82078 R34 2.64857 0.00946 0.00000 0.01802 0.01805 2.66661 R35 2.29882 0.01194 0.00000 0.01004 0.01004 2.30886 R36 2.65138 0.00911 0.00000 0.01565 0.01568 2.66706 R37 2.29845 0.01222 0.00000 0.01039 0.01039 2.30885 A1 1.98442 -0.00010 0.00000 0.00103 0.00089 1.98531 A2 1.87573 0.00016 0.00000 -0.00151 -0.00136 1.87438 A3 1.91952 -0.00003 0.00000 -0.00184 -0.00187 1.91765 A4 1.90605 -0.00037 0.00000 0.00317 0.00325 1.90930 A5 1.91523 0.00035 0.00000 -0.00131 -0.00123 1.91400 A6 1.52847 0.00051 0.00000 0.01012 0.01009 1.53857 A7 1.76229 0.00048 0.00000 0.01523 0.01520 1.77749 A8 1.85823 -0.00002 0.00000 0.00049 0.00034 1.85857 A9 2.77383 -0.00021 0.00000 -0.00579 -0.00600 2.76783 A10 2.60389 -0.00008 0.00000 -0.01899 -0.01906 2.58483 A11 0.97334 0.00007 0.00000 -0.01050 -0.01043 0.96290 A12 2.08293 -0.00048 0.00000 0.00900 0.00894 2.09187 A13 2.03696 -0.00008 0.00000 -0.00558 -0.00564 2.03132 A14 2.09585 0.00034 0.00000 -0.00109 -0.00098 2.09487 A15 2.18117 0.00016 0.00000 -0.01546 -0.01546 2.16571 A16 1.41899 -0.00008 0.00000 0.00522 0.00520 1.42419 A17 2.09506 -0.00061 0.00000 0.00547 0.00544 2.10050 A18 2.03552 0.00021 0.00000 -0.00437 -0.00452 2.03100 A19 2.08875 0.00025 0.00000 0.00160 0.00177 2.09051 A20 2.18421 0.00027 0.00000 -0.02195 -0.02195 2.16226 A21 1.41695 -0.00017 0.00000 0.01033 0.01032 1.42726 A22 1.97776 0.00047 0.00000 0.00330 0.00320 1.98096 A23 1.92781 -0.00088 0.00000 -0.00793 -0.00799 1.91982 A24 1.90995 0.00026 0.00000 0.00123 0.00127 1.91122 A25 1.56943 0.00098 0.00000 -0.00798 -0.00800 1.56143 A26 1.82054 0.00104 0.00000 -0.00951 -0.00952 1.81101 A27 1.91341 -0.00013 0.00000 -0.01350 -0.01315 1.90026 A28 1.91077 -0.00009 0.00000 0.00013 0.00007 1.91084 A29 1.81726 0.00036 0.00000 0.01804 0.01776 1.83502 A30 2.76300 -0.00021 0.00000 0.00729 0.00660 2.76960 A31 2.50420 -0.00009 0.00000 0.02395 0.02366 2.52787 A32 0.91207 -0.00015 0.00000 0.00839 0.00840 0.92047 A33 2.10996 -0.00041 0.00000 -0.00200 -0.00174 2.10822 A34 2.05945 0.00052 0.00000 0.00326 0.00313 2.06258 A35 2.10503 -0.00009 0.00000 -0.00332 -0.00357 2.10145 A36 2.10973 -0.00061 0.00000 -0.02737 -0.02743 2.08231 A37 1.57131 0.00090 0.00000 0.00347 0.00345 1.57476 A38 2.06421 0.00042 0.00000 0.00203 0.00193 2.06613 A39 2.10339 -0.00031 0.00000 0.00068 0.00106 2.10446 A40 2.10531 -0.00008 0.00000 -0.00402 -0.00433 2.10098 A41 1.57335 0.00080 0.00000 -0.00231 -0.00231 1.57104 A42 2.10521 -0.00050 0.00000 -0.02147 -0.02158 2.08362 A43 0.94797 -0.00032 0.00000 0.00389 0.00383 0.95180 A44 0.86548 -0.00003 0.00000 -0.00397 -0.00398 0.86151 A45 1.58925 -0.00055 0.00000 0.00034 0.00033 1.58958 A46 2.32887 -0.00006 0.00000 -0.00651 -0.00652 2.32235 A47 0.88326 -0.00014 0.00000 0.00268 0.00268 0.88595 A48 1.87075 -0.00075 0.00000 0.00161 0.00157 1.87232 A49 1.75289 0.00010 0.00000 -0.00546 -0.00546 1.74743 A50 1.34094 -0.00026 0.00000 0.00626 0.00620 1.34713 A51 0.98021 -0.00004 0.00000 0.00100 0.00102 0.98124 A52 0.91192 0.00029 0.00000 -0.00057 -0.00046 0.91146 A53 1.74282 -0.00044 0.00000 -0.00463 -0.00468 1.73814 A54 2.54587 -0.00027 0.00000 0.00036 0.00037 2.54624 A55 0.84173 0.00018 0.00000 0.00017 0.00013 0.84186 A56 2.08227 0.00030 0.00000 -0.00339 -0.00349 2.07879 A57 1.55978 -0.00079 0.00000 0.00335 0.00337 1.56315 A58 1.44294 0.00050 0.00000 -0.01084 -0.01081 1.43213 A59 1.30217 0.00026 0.00000 -0.00814 -0.00811 1.29406 A60 2.31298 -0.00057 0.00000 -0.00094 -0.00099 2.31199 A61 1.56863 -0.00020 0.00000 -0.00108 -0.00108 1.56754 A62 2.19768 -0.00007 0.00000 0.00479 0.00481 2.20249 A63 2.10341 -0.00051 0.00000 -0.00150 -0.00155 2.10186 A64 1.86704 0.00069 0.00000 0.00172 0.00170 1.86874 A65 0.91390 -0.00002 0.00000 -0.00972 -0.00965 0.90425 A66 1.88672 -0.00100 0.00000 -0.00520 -0.00526 1.88146 A67 1.74403 0.00021 0.00000 -0.00216 -0.00215 1.74188 A68 0.96112 -0.00039 0.00000 -0.00203 -0.00208 0.95905 A69 0.87435 0.00006 0.00000 -0.00948 -0.00945 0.86490 A70 1.59551 -0.00094 0.00000 -0.00206 -0.00209 1.59342 A71 2.32831 0.00008 0.00000 -0.00663 -0.00660 2.32171 A72 1.37084 -0.00024 0.00000 -0.00627 -0.00631 1.36453 A73 1.01408 0.00013 0.00000 -0.01361 -0.01354 1.00054 A74 1.72465 -0.00082 0.00000 0.00328 0.00319 1.72784 A75 0.91876 0.00040 0.00000 -0.00209 -0.00206 0.91671 A76 2.57610 -0.00004 0.00000 -0.01304 -0.01295 2.56315 A77 0.84553 0.00011 0.00000 -0.00381 -0.00385 0.84168 A78 1.57871 -0.00091 0.00000 -0.00450 -0.00449 1.57422 A79 2.09506 0.00022 0.00000 -0.00830 -0.00835 2.08671 A80 1.42526 0.00065 0.00000 -0.00297 -0.00290 1.42236 A81 2.33190 -0.00083 0.00000 -0.01134 -0.01135 2.32055 A82 1.30615 0.00020 0.00000 -0.00769 -0.00765 1.29850 A83 1.56419 -0.00013 0.00000 0.00072 0.00074 1.56493 A84 2.19140 0.00005 0.00000 0.00842 0.00841 2.19981 A85 1.86352 0.00088 0.00000 0.00429 0.00423 1.86775 A86 2.10368 -0.00075 0.00000 -0.00399 -0.00407 2.09960 A87 1.90675 -0.00171 0.00000 -0.00512 -0.00535 1.90141 A88 2.35167 0.00000 0.00000 0.00061 0.00059 2.35226 A89 2.02430 0.00171 0.00000 0.00521 0.00519 2.02949 A90 1.90640 -0.00167 0.00000 -0.00489 -0.00507 1.90133 A91 2.35413 -0.00017 0.00000 -0.00145 -0.00144 2.35269 A92 2.02251 0.00185 0.00000 0.00665 0.00666 2.02917 A93 1.87944 0.00180 0.00000 0.00603 0.00588 1.88532 D1 -0.61016 0.00019 0.00000 0.03151 0.03158 -0.57858 D2 2.91706 0.00070 0.00000 0.02551 0.02549 2.94255 D3 1.50146 -0.00022 0.00000 0.03510 0.03529 1.53675 D4 -1.25450 0.00029 0.00000 0.02910 0.02920 -1.22530 D5 -2.76569 -0.00017 0.00000 0.03388 0.03398 -2.73171 D6 0.76154 0.00034 0.00000 0.02789 0.02788 0.78942 D7 0.05068 0.00024 0.00000 -0.01494 -0.01498 0.03570 D8 2.20531 -0.00026 0.00000 -0.03629 -0.03586 2.16944 D9 -2.08713 -0.00016 0.00000 -0.01830 -0.01824 -2.10537 D10 -0.80359 0.00004 0.00000 -0.01354 -0.01354 -0.81714 D11 -1.13492 -0.00005 0.00000 -0.01170 -0.01169 -1.14661 D12 -2.04388 0.00036 0.00000 -0.01594 -0.01615 -2.06003 D13 0.11075 -0.00014 0.00000 -0.03729 -0.03703 0.07371 D14 2.10149 -0.00004 0.00000 -0.01929 -0.01941 2.08208 D15 -2.89815 0.00016 0.00000 -0.01453 -0.01471 -2.91286 D16 3.05371 0.00007 0.00000 -0.01270 -0.01286 3.04085 D17 2.20853 0.00040 0.00000 -0.01761 -0.01773 2.19081 D18 -1.92002 -0.00010 0.00000 -0.03896 -0.03861 -1.95863 D19 0.07072 -0.00001 0.00000 -0.02096 -0.02099 0.04974 D20 1.35426 0.00019 0.00000 -0.01620 -0.01629 1.33797 D21 1.02294 0.00010 0.00000 -0.01437 -0.01443 1.00851 D22 0.87041 0.00022 0.00000 -0.00775 -0.00779 0.86262 D23 3.02504 -0.00028 0.00000 -0.02910 -0.02867 2.99637 D24 -1.26740 -0.00019 0.00000 -0.01111 -0.01105 -1.27845 D25 0.01614 0.00002 0.00000 -0.00635 -0.00635 0.00979 D26 -0.31519 -0.00007 0.00000 -0.00451 -0.00449 -0.31968 D27 1.20726 0.00018 0.00000 -0.01105 -0.01113 1.19612 D28 -2.92130 -0.00032 0.00000 -0.03240 -0.03201 -2.95332 D29 -0.93055 -0.00023 0.00000 -0.01441 -0.01439 -0.94495 D30 0.35299 -0.00002 0.00000 -0.00965 -0.00969 0.34329 D31 0.02166 -0.00011 0.00000 -0.00781 -0.00784 0.01382 D32 -1.57486 0.00065 0.00000 0.00803 0.00805 -1.56680 D33 -2.66121 0.00020 0.00000 0.00863 0.00871 -2.65251 D34 -0.03088 0.00006 0.00000 0.01206 0.01210 -0.01878 D35 -2.03463 -0.00033 0.00000 0.01220 0.01226 -2.02236 D36 0.93333 0.00049 0.00000 0.04587 0.04575 0.97908 D37 -0.15303 0.00005 0.00000 0.04647 0.04641 -0.10662 D38 2.47730 -0.00009 0.00000 0.04990 0.04980 2.52711 D39 0.47356 -0.00049 0.00000 0.05004 0.04996 0.52352 D40 -2.68145 0.00001 0.00000 -0.03775 -0.03790 -2.71935 D41 0.60108 -0.00016 0.00000 -0.02101 -0.02112 0.57996 D42 0.06134 -0.00062 0.00000 -0.03244 -0.03251 0.02883 D43 -2.93931 -0.00079 0.00000 -0.01570 -0.01573 -2.95504 D44 1.82527 -0.00033 0.00000 -0.03716 -0.03713 1.78814 D45 -1.17539 -0.00051 0.00000 -0.02042 -0.02035 -1.19574 D46 2.01936 0.00033 0.00000 -0.00598 -0.00596 2.01340 D47 0.53516 -0.00056 0.00000 -0.01006 -0.01011 0.52505 D48 -1.62735 0.00035 0.00000 0.00816 0.00785 -1.61950 D49 2.67252 0.00004 0.00000 -0.00609 -0.00619 2.66633 D50 -2.98375 -0.00092 0.00000 -0.00217 -0.00212 -2.98587 D51 1.13692 -0.00001 0.00000 0.01606 0.01584 1.15276 D52 -0.84640 -0.00032 0.00000 0.00180 0.00180 -0.84460 D53 -0.59566 0.00039 0.00000 0.02206 0.02212 -0.57354 D54 2.69849 0.00015 0.00000 0.03204 0.03215 2.73063 D55 2.93474 0.00078 0.00000 0.01517 0.01517 2.94990 D56 -0.05430 0.00054 0.00000 0.02515 0.02519 -0.02911 D57 1.17739 0.00062 0.00000 0.01487 0.01483 1.19222 D58 -1.81165 0.00037 0.00000 0.02485 0.02486 -1.78679 D59 1.53193 -0.00041 0.00000 0.00827 0.00826 1.54019 D60 2.61267 -0.00006 0.00000 0.00757 0.00751 2.62018 D61 -0.03126 0.00006 0.00000 0.01238 0.01235 -0.01891 D62 1.97371 0.00038 0.00000 0.01336 0.01325 1.98695 D63 -1.26765 0.00032 0.00000 0.07654 0.07685 -1.19080 D64 -0.18691 0.00067 0.00000 0.07584 0.07609 -0.11081 D65 -2.83084 0.00078 0.00000 0.08065 0.08094 -2.74990 D66 -0.82587 0.00111 0.00000 0.08163 0.08183 -0.74404 D67 0.96278 -0.00007 0.00000 0.00851 0.00847 0.97125 D68 0.01216 0.00004 0.00000 -0.00507 -0.00511 0.00705 D69 3.00102 0.00026 0.00000 -0.01464 -0.01462 2.98639 D70 0.79493 0.00034 0.00000 0.01551 0.01554 0.81047 D71 -2.98892 -0.00011 0.00000 0.01151 0.01145 -2.97746 D72 -0.00005 0.00012 0.00000 0.00194 0.00194 0.00188 D73 -2.20614 0.00019 0.00000 0.03209 0.03210 -2.17404 D74 -0.77884 -0.00024 0.00000 -0.02140 -0.02147 -0.80031 D75 2.21002 -0.00001 0.00000 -0.03097 -0.03099 2.17904 D76 0.00394 0.00006 0.00000 -0.00082 -0.00082 0.00312 D77 -2.48310 0.00010 0.00000 -0.01413 -0.01405 -2.49715 D78 -2.33439 -0.00005 0.00000 -0.01790 -0.01784 -2.35223 D79 -1.35532 0.00019 0.00000 -0.02223 -0.02211 -1.37743 D80 -1.78412 -0.00033 0.00000 -0.00520 -0.00514 -1.78927 D81 2.19866 0.00020 0.00000 -0.01200 -0.01193 2.18673 D82 0.32761 -0.00058 0.00000 -0.01383 -0.01372 0.31388 D83 1.59379 -0.00020 0.00000 -0.00048 -0.00050 1.59329 D84 1.74250 -0.00035 0.00000 -0.00425 -0.00429 1.73821 D85 2.72157 -0.00011 0.00000 -0.00858 -0.00855 2.71302 D86 2.29276 -0.00063 0.00000 0.00845 0.00842 2.30118 D87 -0.00764 -0.00010 0.00000 0.00164 0.00163 -0.00601 D88 -1.87869 -0.00088 0.00000 -0.00018 -0.00017 -1.87885 D89 -1.60309 0.00041 0.00000 0.00103 0.00104 -1.60206 D90 -1.73386 0.00054 0.00000 -0.00274 -0.00270 -1.73657 D91 -2.73324 0.00011 0.00000 0.01146 0.01141 -2.72184 D92 -0.00768 -0.00010 0.00000 0.00168 0.00166 -0.00602 D93 -2.32127 0.00045 0.00000 -0.00101 -0.00104 -2.32231 D94 1.85785 0.00091 0.00000 0.00681 0.00674 1.86459 D95 2.47392 0.00015 0.00000 0.01716 0.01709 2.49101 D96 2.34316 0.00028 0.00000 0.01340 0.01335 2.35651 D97 1.34377 -0.00015 0.00000 0.02760 0.02746 1.37123 D98 -2.21385 -0.00036 0.00000 0.01781 0.01771 -2.19614 D99 1.75575 0.00018 0.00000 0.01513 0.01501 1.77076 D100 -0.34831 0.00064 0.00000 0.02294 0.02279 -0.32552 D101 -0.50196 0.00022 0.00000 -0.00292 -0.00295 -0.50491 D102 0.01749 -0.00003 0.00000 -0.00693 -0.00692 0.01057 D103 0.42603 0.00001 0.00000 -0.01194 -0.01194 0.41409 D104 -0.94364 0.00037 0.00000 -0.00481 -0.00474 -0.94839 D105 -0.51277 0.00027 0.00000 -0.00115 -0.00121 -0.51397 D106 1.29716 -0.00014 0.00000 -0.01535 -0.01541 1.28175 D107 -2.36480 0.00001 0.00000 -0.00018 -0.00016 -2.36496 D108 0.01155 0.00004 0.00000 -0.00458 -0.00461 0.00695 D109 0.53100 -0.00021 0.00000 -0.00859 -0.00857 0.52243 D110 0.93954 -0.00017 0.00000 -0.01359 -0.01359 0.92595 D111 -0.43013 0.00020 0.00000 -0.00647 -0.00640 -0.43653 D112 0.00075 0.00010 0.00000 -0.00281 -0.00286 -0.00212 D113 1.81068 -0.00032 0.00000 -0.01701 -0.01707 1.79361 D114 -1.85128 -0.00017 0.00000 -0.00184 -0.00182 -1.85311 D115 -0.88985 0.00028 0.00000 -0.00615 -0.00616 -0.89601 D116 -0.37040 0.00003 0.00000 -0.01017 -0.01013 -0.38053 D117 0.03814 0.00007 0.00000 -0.01517 -0.01515 0.02299 D118 -1.33153 0.00044 0.00000 -0.00804 -0.00795 -1.33949 D119 -0.90066 0.00034 0.00000 -0.00438 -0.00442 -0.90507 D120 0.90927 -0.00008 0.00000 -0.01859 -0.01862 0.89065 D121 -2.75269 0.00007 0.00000 -0.00341 -0.00337 -2.75606 D122 0.44560 -0.00011 0.00000 0.00106 0.00097 0.44657 D123 0.96504 -0.00036 0.00000 -0.00295 -0.00299 0.96205 D124 1.37358 -0.00032 0.00000 -0.00795 -0.00801 1.36557 D125 0.00392 0.00005 0.00000 -0.00083 -0.00082 0.00309 D126 0.43479 -0.00005 0.00000 0.00284 0.00272 0.43751 D127 2.24472 -0.00047 0.00000 -0.01137 -0.01149 2.23323 D128 -1.41724 -0.00032 0.00000 0.00380 0.00376 -1.41348 D129 0.02798 0.00004 0.00000 -0.00899 -0.00899 0.01899 D130 0.54743 -0.00021 0.00000 -0.01300 -0.01296 0.53447 D131 0.95597 -0.00017 0.00000 -0.01800 -0.01798 0.93799 D132 -0.41370 0.00019 0.00000 -0.01088 -0.01079 -0.42449 D133 0.01717 0.00009 0.00000 -0.00721 -0.00725 0.00993 D134 1.82710 -0.00032 0.00000 -0.02142 -0.02145 1.80565 D135 -1.83486 -0.00017 0.00000 -0.00625 -0.00620 -1.84106 D136 -1.76426 0.00024 0.00000 0.00010 0.00008 -1.76418 D137 -1.24482 -0.00001 0.00000 -0.00392 -0.00388 -1.24870 D138 -0.83628 0.00003 0.00000 -0.00892 -0.00890 -0.84518 D139 -2.20594 0.00039 0.00000 -0.00179 -0.00171 -2.20765 D140 -1.77507 0.00029 0.00000 0.00187 0.00183 -1.77324 D141 0.03486 -0.00012 0.00000 -0.01234 -0.01238 0.02248 D142 2.65608 0.00003 0.00000 0.00284 0.00287 2.65896 D143 1.87928 0.00013 0.00000 -0.00934 -0.00939 1.86988 D144 2.39872 -0.00012 0.00000 -0.01336 -0.01336 2.38536 D145 2.80726 -0.00008 0.00000 -0.01836 -0.01838 2.78888 D146 1.43760 0.00029 0.00000 -0.01123 -0.01119 1.42641 D147 1.86847 0.00019 0.00000 -0.00757 -0.00765 1.86082 D148 -2.60479 -0.00023 0.00000 -0.02178 -0.02186 -2.62664 D149 0.01644 -0.00008 0.00000 -0.00660 -0.00661 0.00983 D150 1.90888 0.00003 0.00000 -0.01625 -0.01626 1.89262 D151 -1.21306 -0.00015 0.00000 -0.03788 -0.03786 -1.25092 D152 1.96721 -0.00041 0.00000 -0.01439 -0.01442 1.95279 D153 -1.15473 -0.00059 0.00000 -0.03602 -0.03602 -1.19075 D154 2.46546 0.00010 0.00000 -0.02239 -0.02250 2.44295 D155 -0.65648 -0.00008 0.00000 -0.04402 -0.04411 -0.70059 D156 1.53698 -0.00063 0.00000 -0.01460 -0.01456 1.52241 D157 -1.58496 -0.00081 0.00000 -0.03623 -0.03617 -1.62113 D158 2.37170 -0.00035 0.00000 -0.01548 -0.01551 2.35619 D159 -0.75024 -0.00053 0.00000 -0.03711 -0.03711 -0.78735 D160 -2.65520 -0.00007 0.00000 -0.02543 -0.02542 -2.68062 D161 0.50605 -0.00026 0.00000 -0.04706 -0.04703 0.45902 D162 0.01705 0.00015 0.00000 -0.01450 -0.01448 0.00257 D163 -3.10489 -0.00004 0.00000 -0.03613 -0.03608 -3.14097 D164 -2.00788 0.00075 0.00000 0.03101 0.03103 -1.97685 D165 1.09866 0.00080 0.00000 0.05795 0.05801 1.15667 D166 -1.94205 0.00043 0.00000 0.02846 0.02849 -1.91356 D167 1.16450 0.00048 0.00000 0.05540 0.05546 1.21996 D168 -2.50021 0.00007 0.00000 0.03488 0.03484 -2.46537 D169 0.60633 0.00012 0.00000 0.06183 0.06182 0.66815 D170 -1.57992 0.00092 0.00000 0.03216 0.03208 -1.54784 D171 1.52662 0.00097 0.00000 0.05910 0.05906 1.58568 D172 -2.41722 0.00071 0.00000 0.03654 0.03651 -2.38071 D173 0.68932 0.00076 0.00000 0.06349 0.06349 0.75281 D174 -0.04495 0.00002 0.00000 0.02582 0.02575 -0.01919 D175 3.06160 0.00006 0.00000 0.05277 0.05273 3.11433 D176 2.60781 0.00041 0.00000 0.04436 0.04424 2.65205 D177 -0.56883 0.00046 0.00000 0.07130 0.07122 -0.49761 D178 0.05548 0.00012 0.00000 -0.03471 -0.03471 0.02077 D179 -3.05842 0.00011 0.00000 -0.05594 -0.05601 -3.11443 D180 -0.04514 -0.00019 0.00000 0.03046 0.03050 -0.01464 D181 3.08098 -0.00006 0.00000 0.04743 0.04752 3.12849 Item Value Threshold Converged? Maximum Force 0.012221 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.089064 0.001800 NO RMS Displacement 0.013601 0.001200 NO Predicted change in Energy=-1.162199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397500 -0.785985 -0.479085 2 6 0 1.284365 -1.371553 0.319456 3 6 0 1.320499 1.344072 0.322593 4 6 0 2.402401 0.735460 -0.499922 5 1 0 3.362512 -1.156842 -0.033677 6 1 0 2.360342 -1.178341 -1.531073 7 1 0 3.395218 1.121936 -0.138887 8 1 0 2.314946 1.096811 -1.561567 9 6 0 0.820814 -0.708767 1.451430 10 1 0 0.312161 -1.258640 2.257348 11 6 0 0.843911 0.688493 1.453783 12 1 0 0.354929 1.251806 2.262920 13 1 0 1.183294 2.433193 0.222539 14 1 0 1.120006 -2.455813 0.209138 15 6 0 -0.264040 -0.697416 -1.043887 16 1 0 0.166902 -1.342747 -1.814091 17 6 0 -0.246451 0.711369 -1.033379 18 1 0 0.183782 1.354614 -1.804604 19 6 0 -1.444631 1.157395 -0.262957 20 6 0 -1.479680 -1.125868 -0.292450 21 8 0 -2.171283 0.021241 0.152214 22 8 0 -1.898399 2.241541 0.070960 23 8 0 -1.975242 -2.203467 0.000747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489841 0.000000 3 C 2.517888 2.715867 0.000000 4 C 1.521596 2.522080 1.489110 0.000000 5 H 1.125686 2.118843 3.248278 2.172557 0.000000 6 H 1.123389 2.149305 3.298472 2.174322 1.801944 7 H 2.179756 3.298979 2.136999 1.124898 2.281439 8 H 2.173362 3.270040 2.144789 1.124861 2.917326 9 C 2.493750 1.391233 2.395434 2.897410 2.977673 10 H 3.472767 2.171027 3.396194 3.993504 3.816254 11 C 2.885083 2.392590 1.391585 2.499612 3.458489 12 H 3.980362 3.394542 2.169265 3.477362 4.485699 13 H 3.511364 3.807321 1.102280 2.211440 4.207491 14 H 2.212232 1.102182 3.806862 3.511628 2.602905 15 C 2.722249 2.170420 2.923303 3.075539 3.792555 16 H 2.658532 2.408646 3.621491 3.323167 3.662834 17 C 3.088654 2.917554 2.166634 2.702142 4.185000 18 H 3.352569 3.626969 2.411888 2.647228 4.421303 19 C 4.311080 3.765927 2.832607 3.877349 5.340120 20 C 3.896522 2.841608 3.784162 4.310236 4.849200 21 O 4.682300 3.729524 3.737840 4.674823 5.660858 22 O 5.284242 4.821430 3.351131 4.592501 6.263955 23 O 4.621728 3.379157 4.852888 5.296387 5.439506 6 7 8 9 10 6 H 0.000000 7 H 2.881046 0.000000 8 H 2.275809 1.786515 0.000000 9 C 3.389095 3.536684 3.817157 0.000000 10 H 4.307392 4.573218 4.913594 1.100270 0.000000 11 C 3.833275 3.038690 3.379793 1.397454 2.172511 12 H 4.931702 3.876713 4.300278 2.172421 2.510817 13 H 4.183751 2.596657 2.499917 3.393152 4.304527 14 H 2.489719 4.254174 4.145409 2.164480 2.506193 15 C 2.712198 4.185598 3.184087 2.720964 3.397813 16 H 2.217725 4.393517 3.260261 3.390156 4.074898 17 C 3.257924 3.772324 2.643540 3.054523 3.875805 18 H 3.350835 3.625200 2.160414 3.907060 4.831671 19 C 4.641293 4.841569 3.977999 3.399107 3.908387 20 C 4.035184 5.370366 4.577133 2.916739 3.119262 21 O 4.980770 5.681742 4.921397 3.342681 3.498168 22 O 5.692010 5.414788 4.661312 4.243129 4.681681 23 O 4.711119 6.318199 5.633682 3.486623 3.349203 11 12 13 14 15 11 C 0.000000 12 H 1.100513 0.000000 13 H 2.162202 2.499004 0.000000 14 H 3.392939 4.306949 4.889434 0.000000 15 C 3.063765 3.888131 3.674142 2.564687 0.000000 16 H 3.906824 4.836225 4.408926 2.498155 1.093333 17 C 2.715766 3.394012 2.566354 3.666346 1.408933 18 H 3.390660 4.072422 2.504329 4.410333 2.233845 19 C 2.899051 3.102804 2.961310 4.455953 2.333232 20 C 3.426414 3.943228 4.474769 2.962890 1.491982 21 O 3.351224 3.514416 4.132268 4.119663 2.363197 22 O 3.441573 3.295717 3.091365 5.585249 3.542807 23 O 4.292129 4.741944 5.614637 3.112502 2.507521 16 17 18 19 20 16 H 0.000000 17 C 2.236015 0.000000 18 H 2.697431 1.092545 0.000000 19 C 3.354663 1.492690 2.251067 0.000000 20 C 2.252478 2.333509 3.347612 2.283722 0.000000 21 O 3.345732 2.363659 3.339664 1.411112 1.411346 22 O 4.545988 2.507972 2.939364 1.221794 3.412746 23 O 2.936538 3.543219 4.536587 3.412694 1.221788 21 22 23 21 O 0.000000 22 O 2.238482 0.000000 23 O 2.238459 4.446227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389292 -0.785646 -0.504046 2 6 0 1.291757 -1.363761 0.321077 3 6 0 1.319648 1.351760 0.287865 4 6 0 2.389190 0.735400 -0.544979 5 1 0 3.362901 -1.147857 -0.070389 6 1 0 2.335361 -1.191965 -1.549990 7 1 0 3.386847 1.129416 -0.206117 8 1 0 2.282504 1.082448 -1.609633 9 6 0 0.845595 -0.687396 1.452006 10 1 0 0.352468 -1.228013 2.273682 11 6 0 0.864463 0.709833 1.435579 12 1 0 0.387660 1.282399 2.245490 13 1 0 1.177428 2.439072 0.175854 14 1 0 1.128848 -2.449844 0.227865 15 6 0 -0.281769 -0.712070 -1.024299 16 1 0 0.137918 -1.366296 -1.793213 17 6 0 -0.268304 0.696774 -1.032630 18 1 0 0.146721 1.330992 -1.819507 19 6 0 -1.454502 1.149547 -0.247737 20 6 0 -1.483078 -1.133996 -0.246581 21 8 0 -2.170480 0.016925 0.194732 22 8 0 -1.905805 2.236722 0.079610 23 8 0 -1.970265 -2.209025 0.069213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520313 0.8585494 0.6516856 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4209286539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511598312144E-01 A.U. after 15 cycles Convg = 0.2437D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885945 -0.000851830 -0.000696922 2 6 -0.000006749 -0.000518122 -0.000029118 3 6 0.000802154 0.000466554 0.000749542 4 6 0.000093149 0.000937157 -0.003908061 5 1 0.000273692 0.000292351 0.000150624 6 1 0.000496019 -0.000066456 0.000316272 7 1 -0.000493063 -0.000951995 0.002579859 8 1 0.000230549 -0.000146096 -0.000032243 9 6 0.000316830 -0.000559961 0.000251784 10 1 -0.000460304 0.000021132 0.000025638 11 6 0.000189093 0.000924455 0.000199797 12 1 -0.000416535 -0.000090562 0.000083630 13 1 0.000183815 0.000156353 -0.000198163 14 1 0.000142185 -0.000081377 -0.000044932 15 6 -0.002944346 0.001755156 0.000881230 16 1 0.000028542 0.000193489 0.000603720 17 6 -0.004766325 -0.001875397 0.000950140 18 1 0.000491537 0.000427502 0.000423471 19 6 0.000244192 -0.000862461 0.000656902 20 6 0.000280605 0.000864201 0.000647067 21 8 0.002658780 -0.000071562 -0.000755579 22 8 0.000671006 -0.003217957 -0.001649889 23 8 0.001099230 0.003255426 -0.001204767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766325 RMS 0.001249802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003606203 RMS 0.000483068 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 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03396 -0.00260 0.00335 0.00800 0.00919 Eigenvalues --- 0.01073 0.01210 0.01680 0.01787 0.02169 Eigenvalues --- 0.02354 0.02615 0.02694 0.02783 0.02851 Eigenvalues --- 0.03106 0.03320 0.03772 0.04064 0.04151 Eigenvalues --- 0.04795 0.05027 0.05088 0.06343 0.06388 Eigenvalues --- 0.06624 0.07159 0.07829 0.08108 0.09154 Eigenvalues --- 0.09375 0.09564 0.10103 0.11350 0.11797 Eigenvalues --- 0.13448 0.13872 0.15788 0.18790 0.21049 Eigenvalues --- 0.22435 0.24676 0.24999 0.25060 0.25839 Eigenvalues --- 0.26518 0.26895 0.27856 0.28042 0.30877 Eigenvalues --- 0.30912 0.31238 0.32238 0.33576 0.33611 Eigenvalues --- 0.34716 0.34909 0.38400 0.42768 0.42955 Eigenvalues --- 0.55387 0.95587 0.97466 Eigenvectors required to have negative eigenvalues: R9 R14 R27 R28 R18 1 -0.33085 -0.32530 -0.23463 -0.23435 -0.17021 R5 R10 D1 D41 R15 1 -0.16058 -0.12853 -0.12764 0.12591 -0.12496 RFO step: Lambda0=6.494076262D-05 Lambda=-3.18468023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02005273 RMS(Int)= 0.00861066 Iteration 2 RMS(Cart)= 0.00288377 RMS(Int)= 0.00074178 Iteration 3 RMS(Cart)= 0.00004664 RMS(Int)= 0.00073987 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00073987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81539 0.00031 0.00000 0.00794 0.00849 2.82388 R2 2.87540 0.00004 0.00000 0.00478 0.00565 2.88105 R3 2.12724 0.00020 0.00000 0.00227 0.00227 2.12950 R4 2.12290 -0.00030 0.00000 -0.00407 -0.00371 2.11919 R5 5.14431 0.00030 0.00000 0.00267 0.00218 5.14648 R6 5.02390 -0.00014 0.00000 0.02593 0.02570 5.04960 R7 2.62905 0.00026 0.00000 0.01772 0.01756 2.64661 R8 2.08282 -0.00018 0.00000 0.00197 0.00202 2.08484 R9 4.10150 0.00027 0.00000 -0.07327 -0.07369 4.02781 R10 4.55168 -0.00018 0.00000 -0.05624 -0.05638 4.49530 R11 2.81401 0.00028 0.00000 0.00785 0.00852 2.82253 R12 2.62972 0.00009 0.00000 0.01521 0.01580 2.64551 R13 2.08301 -0.00010 0.00000 0.00164 0.00110 2.08410 R14 4.09435 0.00040 0.00000 -0.05009 -0.04999 4.04436 R15 4.55781 0.00008 0.00000 -0.04787 -0.04811 4.50970 R16 2.12575 0.00007 0.00000 0.00293 0.00293 2.12868 R17 2.12568 -0.00001 0.00000 -0.00591 -0.00492 2.12076 R18 5.10631 0.00016 0.00000 0.03711 0.03694 5.14325 R19 5.00254 -0.00008 0.00000 0.03434 0.03400 5.03654 R20 5.12531 0.00046 0.00000 0.04391 0.04372 5.16903 R21 4.99557 0.00018 0.00000 0.16623 0.16635 5.16192 R22 2.07921 0.00022 0.00000 0.00247 0.00247 2.08167 R23 2.64080 0.00035 0.00000 -0.00534 -0.00538 2.63542 R24 5.14188 0.00001 0.00000 -0.05377 -0.05416 5.08771 R25 2.07967 0.00020 0.00000 0.00179 0.00179 2.08146 R26 5.13205 0.00016 0.00000 -0.03167 -0.03244 5.09962 R27 4.84971 0.00042 0.00000 -0.04246 -0.04102 4.80869 R28 4.84656 0.00036 0.00000 -0.05309 -0.05309 4.79347 R29 2.06610 -0.00018 0.00000 0.00014 0.00038 2.06648 R30 2.66250 -0.00208 0.00000 0.00072 -0.00023 2.66227 R31 2.81944 -0.00309 0.00000 -0.02382 -0.02383 2.79560 R32 2.06461 0.00015 0.00000 0.00292 0.00364 2.06825 R33 2.82078 -0.00299 0.00000 -0.02528 -0.02534 2.79544 R34 2.66661 -0.00286 0.00000 -0.01774 -0.01767 2.64895 R35 2.30886 -0.00356 0.00000 -0.01032 -0.01032 2.29853 R36 2.66706 -0.00288 0.00000 -0.01878 -0.01867 2.64839 R37 2.30885 -0.00361 0.00000 -0.01058 -0.01058 2.29826 A1 1.98531 -0.00021 0.00000 -0.00814 -0.00786 1.97745 A2 1.87438 0.00015 0.00000 0.00474 0.00466 1.87904 A3 1.91765 0.00003 0.00000 0.00395 0.00396 1.92160 A4 1.90930 0.00018 0.00000 -0.00625 -0.00700 1.90229 A5 1.91400 -0.00001 0.00000 0.00666 0.00678 1.92079 A6 1.53857 -0.00037 0.00000 0.01132 0.01140 1.54997 A7 1.77749 -0.00036 0.00000 0.01616 0.01625 1.79374 A8 1.85857 -0.00012 0.00000 -0.00070 -0.00029 1.85828 A9 2.76783 0.00019 0.00000 -0.01811 -0.01819 2.74964 A10 2.58483 0.00019 0.00000 -0.00399 -0.00405 2.58078 A11 0.96290 0.00016 0.00000 0.02308 0.02317 0.98608 A12 2.09187 0.00019 0.00000 -0.00507 -0.00535 2.08652 A13 2.03132 -0.00010 0.00000 -0.00579 -0.00571 2.02561 A14 2.09487 -0.00004 0.00000 -0.00148 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0.91146 -0.00011 0.00000 0.01608 0.01613 0.92759 A53 1.73814 0.00028 0.00000 -0.00848 -0.00846 1.72968 A54 2.54624 -0.00001 0.00000 0.00891 0.00869 2.55493 A55 0.84186 -0.00002 0.00000 0.01308 0.01316 0.85502 A56 2.07879 -0.00012 0.00000 0.01426 0.01436 2.09315 A57 1.56315 0.00027 0.00000 0.00762 0.00752 1.57067 A58 1.43213 -0.00017 0.00000 -0.01326 -0.01325 1.41888 A59 1.29406 -0.00015 0.00000 -0.00340 -0.00330 1.29076 A60 2.31199 0.00025 0.00000 0.01416 0.01402 2.32601 A61 1.56754 0.00009 0.00000 0.00371 0.00380 1.57134 A62 2.20249 0.00007 0.00000 -0.00315 -0.00330 2.19919 A63 2.10186 0.00019 0.00000 0.00127 0.00124 2.10310 A64 1.86874 -0.00029 0.00000 -0.00466 -0.00459 1.86415 A65 0.90425 0.00002 0.00000 -0.01785 -0.01848 0.88577 A66 1.88146 0.00016 0.00000 -0.00243 -0.00196 1.87949 A67 1.74188 0.00006 0.00000 0.00045 0.00060 1.74248 A68 0.95905 0.00009 0.00000 0.00027 0.00036 0.95941 A69 0.86490 -0.00001 0.00000 0.00028 0.00012 0.86502 A70 1.59342 0.00009 0.00000 0.00001 0.00032 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0.95726 D124 1.36557 0.00011 0.00000 -0.01701 -0.01744 1.34813 D125 0.00309 0.00003 0.00000 -0.00492 -0.00490 -0.00181 D126 0.43751 0.00013 0.00000 -0.00242 -0.00228 0.43523 D127 2.23323 0.00001 0.00000 -0.00536 -0.00522 2.22801 D128 -1.41348 0.00004 0.00000 0.00039 0.00032 -1.41317 D129 0.01899 0.00003 0.00000 -0.02129 -0.02120 -0.00221 D130 0.53447 0.00006 0.00000 -0.02502 -0.02515 0.50932 D131 0.93799 0.00006 0.00000 -0.03716 -0.03780 0.90019 D132 -0.42449 -0.00003 0.00000 -0.02506 -0.02527 -0.44975 D133 0.00993 0.00007 0.00000 -0.02256 -0.02264 -0.01271 D134 1.80565 -0.00004 0.00000 -0.02550 -0.02559 1.78006 D135 -1.84106 -0.00002 0.00000 -0.01975 -0.02005 -1.86111 D136 -1.76418 -0.00003 0.00000 -0.02562 -0.02536 -1.78953 D137 -1.24870 0.00000 0.00000 -0.02935 -0.02931 -1.27800 D138 -0.84518 -0.00001 0.00000 -0.04149 -0.04195 -0.88713 D139 -2.20765 -0.00009 0.00000 -0.02940 -0.02942 -2.23707 D140 -1.77324 0.00001 0.00000 -0.02690 -0.02679 -1.80003 D141 0.02248 -0.00011 0.00000 -0.02983 -0.02974 -0.00726 D142 2.65896 -0.00008 0.00000 -0.02408 -0.02420 2.63476 D143 1.86988 0.00001 0.00000 -0.01241 -0.01215 1.85773 D144 2.38536 0.00004 0.00000 -0.01614 -0.01610 2.36926 D145 2.78888 0.00003 0.00000 -0.02828 -0.02875 2.76014 D146 1.42641 -0.00005 0.00000 -0.01618 -0.01622 1.41019 D147 1.86082 0.00005 0.00000 -0.01368 -0.01359 1.84723 D148 -2.62664 -0.00007 0.00000 -0.01662 -0.01654 -2.64318 D149 0.00983 -0.00004 0.00000 -0.01087 -0.01100 -0.00116 D150 1.89262 0.00006 0.00000 -0.02237 -0.02244 1.87018 D151 -1.25092 -0.00005 0.00000 -0.02979 -0.02983 -1.28075 D152 1.95279 0.00015 0.00000 -0.00992 -0.00993 1.94287 D153 -1.19075 0.00004 0.00000 -0.01734 -0.01732 -1.20807 D154 2.44295 -0.00010 0.00000 -0.03462 -0.03490 2.40806 D155 -0.70059 -0.00021 0.00000 -0.04204 -0.04229 -0.74288 D156 1.52241 0.00017 0.00000 -0.01329 -0.01330 1.50911 D157 -1.62113 0.00006 0.00000 -0.02072 -0.02069 -1.64182 D158 2.35619 0.00011 0.00000 -0.00230 -0.00235 2.35384 D159 -0.78735 0.00000 0.00000 -0.00972 -0.00974 -0.79709 D160 -2.68062 -0.00004 0.00000 -0.00425 -0.00412 -2.68475 D161 0.45902 -0.00015 0.00000 -0.01168 -0.01152 0.44750 D162 0.00257 -0.00011 0.00000 -0.01791 -0.01786 -0.01529 D163 -3.14097 -0.00022 0.00000 -0.02533 -0.02525 3.11696 D164 -1.97685 0.00004 0.00000 0.03949 0.03909 -1.93776 D165 1.15667 0.00010 0.00000 0.06274 0.06240 1.21908 D166 -1.91356 0.00019 0.00000 0.04143 0.04109 -1.87247 D167 1.21996 0.00026 0.00000 0.06467 0.06440 1.28436 D168 -2.46537 0.00019 0.00000 0.05214 0.05229 -2.41308 D169 0.66815 0.00026 0.00000 0.07538 0.07561 0.74375 D170 -1.54784 -0.00005 0.00000 0.04602 0.04591 -1.50192 D171 1.58568 0.00002 0.00000 0.06926 0.06922 1.65491 D172 -2.38071 0.00007 0.00000 0.03527 0.03521 -2.34550 D173 0.75281 0.00013 0.00000 0.05851 0.05853 0.81133 D174 -0.01919 0.00017 0.00000 0.03627 0.03644 0.01725 D175 3.11433 0.00024 0.00000 0.05951 0.05975 -3.10910 D176 2.65205 0.00020 0.00000 0.04144 0.04142 2.69347 D177 -0.49761 0.00027 0.00000 0.06468 0.06473 -0.43288 D178 0.02077 -0.00024 0.00000 -0.04745 -0.04759 -0.02681 D179 -3.11443 -0.00030 0.00000 -0.06587 -0.06601 3.10275 D180 -0.01464 0.00022 0.00000 0.04073 0.04073 0.02609 D181 3.12849 0.00031 0.00000 0.04660 0.04658 -3.10811 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.194546 0.001800 NO RMS Displacement 0.021688 0.001200 NO Predicted change in Energy=-1.752071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400461 -0.784930 -0.500825 2 6 0 1.271949 -1.367454 0.286682 3 6 0 1.301814 1.342151 0.296269 4 6 0 2.414654 0.739584 -0.497076 5 1 0 3.362133 -1.161764 -0.050210 6 1 0 2.372221 -1.166620 -1.554919 7 1 0 3.380460 1.090949 -0.035938 8 1 0 2.393480 1.128607 -1.549536 9 6 0 0.819658 -0.708371 1.436687 10 1 0 0.308861 -1.262361 2.240208 11 6 0 0.833824 0.686155 1.441040 12 1 0 0.334070 1.245247 2.247810 13 1 0 1.164577 2.431373 0.191087 14 1 0 1.114749 -2.453961 0.177373 15 6 0 -0.270753 -0.702042 -1.024909 16 1 0 0.137599 -1.351499 -1.804186 17 6 0 -0.254490 0.706671 -1.028292 18 1 0 0.173951 1.345582 -1.806816 19 6 0 -1.437664 1.151645 -0.259936 20 6 0 -1.463426 -1.114225 -0.252788 21 8 0 -2.130872 0.027735 0.210415 22 8 0 -1.918532 2.232337 0.023501 23 8 0 -1.964869 -2.182319 0.041908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494335 0.000000 3 C 2.523262 2.709786 0.000000 4 C 1.524585 2.521836 1.493618 0.000000 5 H 1.126885 2.127127 3.261065 2.170836 0.000000 6 H 1.121428 2.154629 3.296452 2.180469 1.801138 7 H 2.166897 3.254788 2.119960 1.126448 2.252833 8 H 2.182079 3.295428 2.155071 1.122257 2.903802 9 C 2.501749 1.400525 2.395343 2.894828 2.980034 10 H 3.480803 2.180562 3.398285 3.991851 3.818193 11 C 2.896425 2.396206 1.399945 2.501634 3.468569 12 H 3.993317 3.398801 2.180466 3.481225 4.499306 13 H 3.514364 3.801545 1.102861 2.213236 4.218780 14 H 2.213294 1.103249 3.802577 3.513312 2.602364 15 C 2.723401 2.131425 2.897792 3.093268 3.789358 16 H 2.672133 2.378809 3.608747 3.356508 3.675602 17 C 3.090608 2.891568 2.140181 2.721691 4.186603 18 H 3.346945 3.598457 2.386430 2.665221 4.420062 19 C 4.305758 3.739874 2.801856 3.881545 5.332344 20 C 3.885818 2.799541 3.739224 4.305322 4.830043 21 O 4.658247 3.678527 3.676737 4.655007 5.626361 22 O 5.294574 4.817357 3.352233 4.612572 6.277800 23 O 4.615556 3.346777 4.812255 5.292282 5.424663 6 7 8 9 10 6 H 0.000000 7 H 2.901804 0.000000 8 H 2.295332 1.807353 0.000000 9 C 3.401493 3.458885 3.843037 0.000000 10 H 4.320835 4.489279 4.942118 1.101574 0.000000 11 C 3.843854 2.971645 3.401741 1.394605 2.170477 12 H 4.942865 3.810486 4.321413 2.170331 2.507746 13 H 4.177618 2.599695 2.497433 3.395361 4.309851 14 H 2.497863 4.212521 4.177579 2.172564 2.514887 15 C 2.735334 4.186195 3.274851 2.692301 3.363168 16 H 2.256070 4.428137 3.362258 3.373733 4.049000 17 C 3.268970 3.787518 2.731569 3.038463 3.857142 18 H 3.347686 3.671858 2.244901 3.893067 4.816427 19 C 4.643981 4.823710 4.042433 3.381374 3.889537 20 C 4.050985 5.326636 4.646244 2.869062 3.062348 21 O 4.982042 5.618353 4.977862 3.278906 3.425888 22 O 5.696918 5.420850 4.720817 4.259406 4.699786 23 O 4.732003 6.268403 5.700012 3.445507 3.293736 11 12 13 14 15 11 C 0.000000 12 H 1.101461 0.000000 13 H 2.171995 2.515302 0.000000 14 H 3.396483 4.310488 4.885607 0.000000 15 C 3.037776 3.855961 3.654737 2.536595 0.000000 16 H 3.894645 4.816675 4.398399 2.469174 1.093535 17 C 2.698601 3.371841 2.544647 3.649388 1.408811 18 H 3.379178 4.059026 2.480302 4.388466 2.236494 19 C 2.875702 3.071904 2.934754 4.439195 2.320135 20 C 3.374578 3.879573 4.435615 2.937162 1.479370 21 O 3.276794 3.421879 4.078950 4.085825 2.349179 22 O 3.460572 3.316039 3.094068 5.584430 3.524900 23 O 4.244808 4.679672 5.576902 3.094542 2.489849 16 17 18 19 20 16 H 0.000000 17 C 2.234236 0.000000 18 H 2.697328 1.094472 0.000000 19 C 3.336450 1.479282 2.242265 0.000000 20 C 2.241967 2.319180 3.338661 2.266028 0.000000 21 O 3.332696 2.348651 3.334389 1.401764 1.401468 22 O 4.517964 2.490574 2.918026 1.216332 3.388647 23 O 2.918680 3.523774 4.520886 3.388860 1.216189 21 22 23 21 O 0.000000 22 O 2.222677 0.000000 23 O 2.222676 4.414937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403789 -0.755277 -0.512728 2 6 0 1.286967 -1.354239 0.279098 3 6 0 1.283294 1.355483 0.297231 4 6 0 2.399105 0.769277 -0.504158 5 1 0 3.372541 -1.121559 -0.068625 6 1 0 2.374443 -1.133970 -1.567873 7 1 0 3.363020 1.131152 -0.047213 8 1 0 2.367278 1.161316 -1.555229 9 6 0 0.832919 -0.704443 1.433687 10 1 0 0.333489 -1.267256 2.238222 11 6 0 0.829822 0.690131 1.442445 12 1 0 0.327654 1.240435 2.253745 13 1 0 1.131983 2.443243 0.196308 14 1 0 1.142644 -2.442265 0.167164 15 6 0 -0.271109 -0.703907 -1.021839 16 1 0 0.140938 -1.345790 -1.805435 17 6 0 -0.272329 0.704904 -1.020784 18 1 0 0.143839 1.351530 -1.799595 19 6 0 -1.456653 1.132737 -0.244503 20 6 0 -1.454285 -1.133290 -0.244497 21 8 0 -2.133259 -0.001167 0.226038 22 8 0 -1.949302 2.206478 0.045047 23 8 0 -1.940808 -2.208448 0.049518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662698 0.8656618 0.6568519 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7230449711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512191604057E-01 A.U. after 15 cycles Convg = 0.3204D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001313171 0.000483591 0.001972199 2 6 -0.001680932 0.002160052 -0.003219587 3 6 -0.002788875 -0.002392944 -0.003763740 4 6 -0.000627594 -0.000571331 0.002561750 5 1 -0.000770122 0.000059043 -0.000171297 6 1 -0.000300553 -0.000044644 -0.000294472 7 1 -0.000005677 0.000405620 -0.000909131 8 1 0.000119300 -0.000151782 0.000492522 9 6 -0.000280577 0.003492875 -0.000249532 10 1 0.001023235 -0.000018387 -0.000532697 11 6 -0.000185496 -0.003689406 -0.000292649 12 1 0.001021993 0.000048330 -0.000495250 13 1 0.000045964 -0.000336637 0.000404413 14 1 0.000051832 0.000512402 0.000501314 15 6 0.012348070 -0.008340049 -0.001549263 16 1 -0.000759531 0.000387922 -0.001406655 17 6 0.012456865 0.009108607 -0.001474488 18 1 -0.001021720 -0.000940443 -0.000809388 19 6 -0.000160191 0.001720834 -0.001106904 20 6 -0.000182699 -0.001807858 -0.000569817 21 8 -0.008092051 0.000084778 0.004985298 22 8 -0.004159049 0.011319780 0.002948777 23 8 -0.004739018 -0.011490351 0.002978596 ------------------------------------------------------------------- Cartesian Forces: Max 0.012456865 RMS 0.003760839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012766850 RMS 0.001677364 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 3 4 5 6 7 8 9 10 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05095 0.00093 0.00369 0.00593 0.00922 Eigenvalues --- 0.01037 0.01178 0.01661 0.01763 0.02152 Eigenvalues --- 0.02317 0.02587 0.02693 0.02793 0.02902 Eigenvalues --- 0.03134 0.03365 0.03759 0.04038 0.04139 Eigenvalues --- 0.04812 0.05044 0.05082 0.06281 0.06442 Eigenvalues --- 0.06538 0.07192 0.07745 0.07995 0.08974 Eigenvalues --- 0.09128 0.09293 0.09686 0.10504 0.11627 Eigenvalues --- 0.13378 0.13839 0.15717 0.18637 0.21060 Eigenvalues --- 0.22642 0.24749 0.24997 0.25055 0.25747 Eigenvalues --- 0.26402 0.26876 0.27832 0.28040 0.30878 Eigenvalues --- 0.30912 0.31212 0.32418 0.33576 0.33625 Eigenvalues --- 0.34471 0.35006 0.38254 0.42803 0.44593 Eigenvalues --- 0.55608 0.95587 0.98381 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R18 1 -0.33853 -0.32563 -0.23323 -0.22589 -0.15621 R10 R15 D1 R5 D41 1 -0.15421 -0.15007 -0.14476 -0.13316 0.13281 RFO step: Lambda0=9.092523951D-04 Lambda=-1.51045322D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615544 RMS(Int)= 0.00010202 Iteration 2 RMS(Cart)= 0.00005726 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82388 -0.00141 0.00000 -0.00622 -0.00613 2.81776 R2 2.88105 -0.00007 0.00000 -0.00297 -0.00290 2.87814 R3 2.12950 -0.00075 0.00000 -0.00148 -0.00148 2.12802 R4 2.11919 0.00052 0.00000 0.00144 0.00157 2.12077 R5 5.14648 -0.00086 0.00000 0.00686 0.00684 5.15332 R6 5.04960 0.00047 0.00000 0.00113 0.00113 5.05073 R7 2.64661 -0.00021 0.00000 -0.01114 -0.01109 2.63552 R8 2.08484 0.00041 0.00000 -0.00136 -0.00140 2.08344 R9 4.02781 -0.00156 0.00000 0.04603 0.04594 4.07375 R10 4.49530 -0.00016 0.00000 0.03435 0.03430 4.52960 R11 2.82253 -0.00117 0.00000 -0.00525 -0.00523 2.81730 R12 2.64551 -0.00017 0.00000 -0.01040 -0.01039 2.63512 R13 2.08410 0.00057 0.00000 -0.00071 -0.00073 2.08338 R14 4.04436 -0.00171 0.00000 0.03373 0.03368 4.07804 R15 4.50970 -0.00050 0.00000 0.02853 0.02851 4.53821 R16 2.12868 -0.00025 0.00000 -0.00059 -0.00059 2.12809 R17 2.12076 -0.00005 0.00000 -0.00001 -0.00001 2.12075 R18 5.14325 -0.00065 0.00000 0.01339 0.01338 5.15663 R19 5.03654 0.00052 0.00000 0.01056 0.01055 5.04709 R20 5.16903 -0.00069 0.00000 -0.03206 -0.03206 5.13697 R21 5.16192 -0.00046 0.00000 -0.00057 -0.00053 5.16139 R22 2.08167 -0.00085 0.00000 -0.00160 -0.00160 2.08007 R23 2.63542 -0.00217 0.00000 0.00329 0.00331 2.63873 R24 5.08771 -0.00064 0.00000 0.01832 0.01828 5.10599 R25 2.08146 -0.00080 0.00000 -0.00140 -0.00140 2.08006 R26 5.09962 -0.00071 0.00000 0.01286 0.01282 5.11244 R27 4.80869 -0.00153 0.00000 0.02351 0.02355 4.83224 R28 4.79347 -0.00149 0.00000 0.03614 0.03619 4.82966 R29 2.06648 0.00019 0.00000 -0.00095 -0.00089 2.06559 R30 2.66227 0.00801 0.00000 0.00126 0.00116 2.66343 R31 2.79560 0.01088 0.00000 0.01719 0.01718 2.81279 R32 2.06825 -0.00034 0.00000 -0.00235 -0.00231 2.06594 R33 2.79544 0.01038 0.00000 0.01695 0.01695 2.81238 R34 2.64895 0.00995 0.00000 0.01248 0.01250 2.66145 R35 2.29853 0.01239 0.00000 0.00733 0.00733 2.30586 R36 2.64839 0.00986 0.00000 0.01282 0.01283 2.66122 R37 2.29826 0.01277 0.00000 0.00753 0.00753 2.30580 A1 1.97745 0.00031 0.00000 0.00371 0.00357 1.98102 A2 1.87904 -0.00003 0.00000 -0.00209 -0.00199 1.87705 A3 1.92160 -0.00009 0.00000 -0.00124 -0.00116 1.92044 A4 1.90229 -0.00054 0.00000 0.00235 0.00210 1.90439 A5 1.92079 0.00026 0.00000 -0.00176 -0.00169 1.91910 A6 1.54997 0.00088 0.00000 0.00460 0.00458 1.55455 A7 1.79374 0.00081 0.00000 0.00654 0.00651 1.80025 A8 1.85828 0.00008 0.00000 -0.00122 -0.00108 1.85720 A9 2.74964 -0.00042 0.00000 0.00593 0.00563 2.75527 A10 2.58078 -0.00026 0.00000 -0.01133 -0.01124 2.56954 A11 0.98608 -0.00010 0.00000 -0.01680 -0.01676 0.96931 A12 2.08652 -0.00077 0.00000 0.00618 0.00603 2.09255 A13 2.02561 0.00029 0.00000 0.00216 0.00212 2.02773 A14 2.09301 0.00014 0.00000 0.00091 0.00080 2.09381 A15 2.17072 0.00050 0.00000 -0.01113 -0.01111 2.15961 A16 1.42182 -0.00005 0.00000 -0.00020 -0.00016 1.42166 A17 2.08790 -0.00082 0.00000 0.00277 0.00270 2.09060 A18 2.02695 0.00021 0.00000 0.00215 0.00214 2.02909 A19 2.09345 0.00023 0.00000 0.00068 0.00065 2.09410 A20 2.16919 0.00042 0.00000 -0.00837 -0.00835 2.16084 A21 1.42601 0.00000 0.00000 -0.00002 0.00000 1.42601 A22 1.97989 0.00008 0.00000 0.00176 0.00177 1.98166 A23 1.89747 -0.00045 0.00000 0.00592 0.00570 1.90317 A24 1.92213 0.00027 0.00000 -0.00287 -0.00285 1.91928 A25 1.54909 0.00069 0.00000 -0.00371 -0.00372 1.54537 A26 1.79090 0.00057 0.00000 -0.00595 -0.00595 1.78494 A27 1.87081 0.00022 0.00000 0.00325 0.00326 1.87407 A28 1.92220 -0.00007 0.00000 -0.00051 -0.00051 1.92169 A29 1.86708 -0.00006 0.00000 -0.00787 -0.00773 1.85935 A30 2.75054 -0.00028 0.00000 0.00787 0.00777 2.75831 A31 2.58883 -0.00011 0.00000 -0.00214 -0.00210 2.58672 A32 0.98179 0.00009 0.00000 -0.00518 -0.00517 0.97662 A33 2.10835 -0.00031 0.00000 -0.00147 -0.00146 2.10689 A34 2.05992 0.00045 0.00000 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0.01508 0.01507 -0.01174 D179 3.10275 0.00056 0.00000 0.02030 0.02031 3.12305 D180 0.02609 -0.00048 0.00000 -0.01559 -0.01557 0.01052 D181 -3.10811 -0.00052 0.00000 -0.01668 -0.01666 -3.12477 Item Value Threshold Converged? Maximum Force 0.012767 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.036873 0.001800 NO RMS Displacement 0.006178 0.001200 NO Predicted change in Energy=-3.099670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399548 -0.783056 -0.499828 2 6 0 1.285674 -1.369820 0.299142 3 6 0 1.310147 1.343258 0.305207 4 6 0 2.417562 0.739852 -0.489882 5 1 0 3.366111 -1.166080 -0.067216 6 1 0 2.354209 -1.158688 -1.556386 7 1 0 3.386906 1.092921 -0.038326 8 1 0 2.394371 1.130247 -1.541784 9 6 0 0.823677 -0.709392 1.437324 10 1 0 0.313672 -1.262990 2.240455 11 6 0 0.834802 0.686915 1.439993 12 1 0 0.332437 1.245605 2.244405 13 1 0 1.170493 2.431706 0.199226 14 1 0 1.128817 -2.455720 0.190781 15 6 0 -0.273932 -0.703648 -1.031662 16 1 0 0.138952 -1.355738 -1.805672 17 6 0 -0.255834 0.705654 -1.035745 18 1 0 0.176574 1.342630 -1.811938 19 6 0 -1.446091 1.157938 -0.265281 20 6 0 -1.474163 -1.120216 -0.256141 21 8 0 -2.150385 0.029127 0.196541 22 8 0 -1.918092 2.244397 0.027521 23 8 0 -1.971599 -2.192410 0.046816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491094 0.000000 3 C 2.521128 2.713195 0.000000 4 C 1.523047 2.520803 1.490849 0.000000 5 H 1.126101 2.122250 3.265343 2.170477 0.000000 6 H 1.122261 2.151588 3.288666 2.178509 1.800452 7 H 2.169596 3.254865 2.119814 1.126138 2.259281 8 H 2.178630 3.296749 2.152276 1.122250 2.896852 9 C 2.498270 1.394656 2.394100 2.890484 2.989344 10 H 3.477120 2.173682 3.395685 3.986536 3.827809 11 C 2.893467 2.394783 1.394446 2.496467 3.480345 12 H 3.989891 3.396050 2.173923 3.475609 4.512538 13 H 3.511972 3.804583 1.102477 2.211882 4.223245 14 H 2.211222 1.102509 3.805024 3.512243 2.595230 15 C 2.727021 2.155736 2.913134 3.101831 3.793930 16 H 2.672731 2.396960 3.621062 3.363759 3.670525 17 C 3.091039 2.909599 2.158006 2.728770 4.190456 18 H 3.343917 3.611669 2.401518 2.670805 4.417106 19 C 4.314094 3.764396 2.820753 3.892693 5.347670 20 C 3.895985 2.826189 3.759814 4.319724 4.844177 21 O 4.674020 3.711345 3.703246 4.673590 5.650647 22 O 5.299583 4.837403 3.363137 4.618361 6.289923 23 O 4.625151 3.368999 4.830898 5.305746 5.436681 6 7 8 9 10 6 H 0.000000 7 H 2.905290 0.000000 8 H 2.289334 1.801918 0.000000 9 C 3.392152 3.463526 3.837504 0.000000 10 H 4.311690 4.493097 4.935811 1.100725 0.000000 11 C 3.833163 2.977163 3.394083 1.396354 2.171277 12 H 4.930943 3.816274 4.312784 2.171338 2.508669 13 H 4.168248 2.600243 2.494552 3.394063 4.307149 14 H 2.497293 4.212399 4.178824 2.167174 2.507634 15 C 2.718367 4.197154 3.277687 2.701975 3.371185 16 H 2.237931 4.434935 3.366998 3.376927 4.050959 17 C 3.249487 3.796627 2.731289 3.046928 3.864374 18 H 3.326257 3.676178 2.244261 3.897081 4.819745 19 C 4.634219 4.838759 4.047144 3.396709 3.903380 20 C 4.043334 5.345597 4.656503 2.883864 3.074041 21 O 4.977451 5.643439 4.988892 3.306055 3.452351 22 O 5.687029 5.428925 4.722434 4.269627 4.709524 23 O 4.727732 6.286034 5.711864 3.456360 3.301263 11 12 13 14 15 11 C 0.000000 12 H 1.100719 0.000000 13 H 2.167138 2.508372 0.000000 14 H 3.394574 4.307134 4.887611 0.000000 15 C 3.045002 3.860037 3.664955 2.555744 0.000000 16 H 3.897561 4.817422 4.407769 2.485079 1.093063 17 C 2.705387 3.375944 2.557111 3.662774 1.409424 18 H 3.382053 4.060496 2.493741 4.398308 2.235853 19 C 2.886572 3.077235 2.946992 4.460569 2.329549 20 C 3.387316 3.887627 4.451709 2.959530 1.488462 21 O 3.300030 3.440635 4.098856 4.114324 2.359347 22 O 3.463994 3.313162 3.099019 5.603696 3.537810 23 O 4.255272 4.685929 5.592711 3.114905 2.502319 16 17 18 19 20 16 H 0.000000 17 C 2.235617 0.000000 18 H 2.698638 1.093248 0.000000 19 C 3.347198 1.488249 2.249289 0.000000 20 C 2.249146 2.329359 3.348291 2.278346 0.000000 21 O 3.341822 2.359140 3.342756 1.408377 1.408256 22 O 4.533542 2.502272 2.929918 1.220209 3.405607 23 O 2.930214 3.537593 4.534989 3.405642 1.220174 21 22 23 21 O 0.000000 22 O 2.233820 0.000000 23 O 2.233744 4.437172 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402302 -0.755573 -0.518982 2 6 0 1.302056 -1.357871 0.287278 3 6 0 1.295417 1.355272 0.302738 4 6 0 2.402908 0.767398 -0.503798 5 1 0 3.376834 -1.128929 -0.095901 6 1 0 2.352323 -1.128063 -1.576443 7 1 0 3.371926 1.130049 -0.059192 8 1 0 2.366316 1.161119 -1.554080 9 6 0 0.842171 -0.706728 1.431648 10 1 0 0.345385 -1.268923 2.237089 11 6 0 0.837280 0.689597 1.439165 12 1 0 0.335370 1.239693 2.249760 13 1 0 1.142376 2.442398 0.201792 14 1 0 1.156767 -2.445126 0.176401 15 6 0 -0.276326 -0.705125 -1.027952 16 1 0 0.137442 -1.349750 -1.807722 17 6 0 -0.274452 0.704298 -1.027200 18 1 0 0.144016 1.348878 -1.804755 19 6 0 -1.463249 1.140192 -0.245124 20 6 0 -1.465076 -1.138153 -0.243809 21 8 0 -2.150591 0.001763 0.218628 22 8 0 -1.945198 2.220129 0.055495 23 8 0 -1.947577 -2.217040 0.059537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588262 0.8602422 0.6522603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8322338297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515103736961E-01 A.U. after 14 cycles Convg = 0.5008D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251628 0.000002887 0.000248495 2 6 -0.000593904 0.000385206 -0.000840036 3 6 -0.000788488 -0.000318434 -0.001078796 4 6 -0.000017896 -0.000028097 0.000299509 5 1 -0.000093036 0.000057218 0.000065278 6 1 -0.000036970 -0.000019163 -0.000122728 7 1 0.000066842 0.000050144 -0.000154585 8 1 -0.000026727 0.000005924 -0.000005442 9 6 -0.000070850 0.000568692 0.000058281 10 1 0.000164777 -0.000038897 -0.000031160 11 6 -0.000113549 -0.000716926 0.000142560 12 1 0.000175740 0.000030860 -0.000045611 13 1 -0.000001466 -0.000075366 0.000081168 14 1 -0.000032823 0.000065702 0.000129277 15 6 0.001720288 -0.001177283 0.000414982 16 1 -0.000078157 0.000141972 -0.000206635 17 6 0.001663137 0.001370736 0.000389593 18 1 -0.000067807 -0.000259297 -0.000016096 19 6 0.000022008 -0.000047462 -0.000115991 20 6 0.000035723 0.000023351 -0.000084664 21 8 -0.000781320 0.000009819 0.000392831 22 8 -0.000409078 0.001015985 0.000249168 23 8 -0.000484817 -0.001047573 0.000230601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720288 RMS 0.000499911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001175430 RMS 0.000158571 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 3 4 5 6 7 8 9 10 12 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03380 -0.00476 0.00249 0.00575 0.00917 Eigenvalues --- 0.01014 0.01154 0.01657 0.01730 0.02003 Eigenvalues --- 0.02258 0.02424 0.02677 0.02795 0.02843 Eigenvalues --- 0.03116 0.03298 0.03761 0.03995 0.04128 Eigenvalues --- 0.04819 0.05021 0.05056 0.06277 0.06430 Eigenvalues --- 0.06552 0.07188 0.07769 0.07984 0.09120 Eigenvalues --- 0.09192 0.09390 0.09727 0.10631 0.11720 Eigenvalues --- 0.13380 0.13816 0.15756 0.18747 0.21127 Eigenvalues --- 0.22638 0.24749 0.24998 0.25060 0.25827 Eigenvalues --- 0.26477 0.26914 0.27892 0.28075 0.30877 Eigenvalues --- 0.30911 0.31233 0.32407 0.33576 0.33629 Eigenvalues --- 0.34601 0.34992 0.38286 0.42816 0.44728 Eigenvalues --- 0.55511 0.95587 0.98421 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.33464 -0.32416 -0.24155 -0.22837 -0.15312 D1 R18 R10 D41 D53 1 -0.14542 -0.14330 -0.14037 0.13620 -0.12726 RFO step: Lambda0=3.427844300D-05 Lambda=-4.76290654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.01969996 RMS(Int)= 0.00130292 Iteration 2 RMS(Cart)= 0.00089145 RMS(Int)= 0.00035820 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00035818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81776 -0.00015 0.00000 0.00201 0.00205 2.81981 R2 2.87814 -0.00004 0.00000 -0.00107 -0.00053 2.87761 R3 2.12802 -0.00007 0.00000 -0.00167 -0.00167 2.12635 R4 2.12077 0.00010 0.00000 0.00102 0.00151 2.12228 R5 5.15332 -0.00018 0.00000 -0.09064 -0.09092 5.06240 R6 5.05073 -0.00001 0.00000 -0.05007 -0.05047 5.00025 R7 2.63552 0.00003 0.00000 0.00817 0.00822 2.64374 R8 2.08344 0.00006 0.00000 0.00047 0.00028 2.08372 R9 4.07375 -0.00033 0.00000 -0.04155 -0.04121 4.03254 R10 4.52960 -0.00010 0.00000 0.01053 0.01068 4.54028 R11 2.81730 -0.00012 0.00000 0.00061 0.00070 2.81800 R12 2.63512 0.00015 0.00000 0.00775 0.00756 2.64268 R13 2.08338 0.00006 0.00000 0.00042 0.00051 2.08389 R14 4.07804 -0.00037 0.00000 -0.01865 -0.01859 4.05945 R15 4.53821 -0.00021 0.00000 0.03073 0.03085 4.56907 R16 2.12809 0.00001 0.00000 -0.00107 -0.00107 2.12702 R17 2.12075 0.00001 0.00000 0.00130 0.00155 2.12230 R18 5.15663 -0.00013 0.00000 -0.03319 -0.03352 5.12310 R19 5.04709 -0.00002 0.00000 0.00318 0.00319 5.05029 R20 5.13697 -0.00011 0.00000 -0.21814 -0.21840 4.91857 R21 5.16139 -0.00006 0.00000 -0.02555 -0.02600 5.13539 R22 2.08007 -0.00008 0.00000 0.00175 0.00175 2.08182 R23 2.63873 -0.00041 0.00000 -0.00654 -0.00669 2.63203 R24 5.10599 -0.00012 0.00000 -0.00633 -0.00621 5.09979 R25 2.08006 -0.00010 0.00000 0.00144 0.00144 2.08150 R26 5.11244 -0.00012 0.00000 0.00142 0.00164 5.11408 R27 4.83224 -0.00028 0.00000 0.00030 0.00026 4.83250 R28 4.82966 -0.00024 0.00000 -0.00549 -0.00497 4.82468 R29 2.06559 0.00004 0.00000 -0.00117 -0.00111 2.06448 R30 2.66343 0.00076 0.00000 0.00383 0.00339 2.66682 R31 2.81279 0.00092 0.00000 -0.01714 -0.01714 2.79565 R32 2.06594 -0.00006 0.00000 0.00050 0.00057 2.06651 R33 2.81238 0.00088 0.00000 -0.01754 -0.01756 2.79482 R34 2.66145 0.00085 0.00000 -0.01226 -0.01224 2.64921 R35 2.30586 0.00112 0.00000 -0.00627 -0.00627 2.29959 R36 2.66122 0.00084 0.00000 -0.01234 -0.01231 2.64891 R37 2.30580 0.00118 0.00000 -0.00668 -0.00668 2.29912 A1 1.98102 0.00004 0.00000 -0.00242 -0.00337 1.97765 A2 1.87705 0.00001 0.00000 0.01871 0.02057 1.89762 A3 1.92044 -0.00002 0.00000 -0.01612 -0.01647 1.90398 A4 1.90439 -0.00005 0.00000 0.01191 0.01046 1.91485 A5 1.91910 0.00002 0.00000 -0.00813 -0.00762 1.91148 A6 1.55455 0.00010 0.00000 0.02459 0.02438 1.57892 A7 1.80025 0.00008 0.00000 0.03306 0.03286 1.83311 A8 1.85720 0.00000 0.00000 -0.00306 -0.00306 1.85414 A9 2.75527 -0.00006 0.00000 0.00407 -0.00053 2.75474 A10 2.56954 -0.00003 0.00000 -0.05519 -0.05598 2.51356 A11 0.96931 -0.00001 0.00000 -0.06618 -0.06559 0.90373 A12 2.09255 -0.00008 0.00000 0.00995 0.01002 2.10257 A13 2.02773 0.00005 0.00000 -0.00108 -0.00092 2.02681 A14 2.09381 -0.00003 0.00000 -0.01064 -0.01080 2.08301 A15 2.15961 0.00009 0.00000 0.01018 0.00992 2.16953 A16 1.42166 0.00003 0.00000 0.01739 0.01771 1.43937 A17 2.09060 -0.00011 0.00000 -0.00187 -0.00188 2.08872 A18 2.02909 0.00003 0.00000 0.00358 0.00368 2.03277 A19 2.09410 0.00001 0.00000 -0.00481 -0.00487 2.08922 A20 2.16084 0.00007 0.00000 0.00345 0.00341 2.16425 A21 1.42601 0.00004 0.00000 0.01491 0.01486 1.44087 A22 1.98166 -0.00003 0.00000 0.00160 0.00132 1.98298 A23 1.90317 -0.00004 0.00000 0.00931 0.00934 1.91251 A24 1.91928 0.00005 0.00000 -0.00916 -0.00896 1.91031 A25 1.54537 0.00005 0.00000 -0.02422 -0.02425 1.52112 A26 1.78494 0.00003 0.00000 -0.03554 -0.03564 1.74931 A27 1.87407 0.00007 0.00000 0.00691 0.00711 1.88118 A28 1.92169 -0.00003 0.00000 -0.00899 -0.00917 1.91252 A29 1.85935 -0.00002 0.00000 0.00099 0.00084 1.86019 A30 2.75831 -0.00002 0.00000 0.01491 0.01495 2.77326 A31 2.58672 0.00000 0.00000 0.02349 0.02329 2.61001 A32 0.97662 0.00003 0.00000 -0.00423 -0.00400 0.97262 A33 2.10689 -0.00001 0.00000 -0.00865 -0.00882 2.09807 A34 2.06286 0.00003 0.00000 0.00200 0.00201 2.06488 A35 2.10043 -0.00001 0.00000 0.00431 0.00438 2.10481 A36 2.07096 0.00001 0.00000 -0.00368 -0.00376 2.06720 A37 1.57365 0.00010 0.00000 0.00304 0.00304 1.57669 A38 2.06216 0.00006 0.00000 -0.00302 -0.00319 2.05897 A39 2.10761 -0.00003 0.00000 -0.00372 -0.00375 2.10385 A40 2.10054 -0.00002 0.00000 0.00466 0.00477 2.10531 A41 1.57276 0.00013 0.00000 -0.00104 -0.00112 1.57165 A42 2.07289 0.00000 0.00000 -0.00567 -0.00566 2.06723 A43 0.95634 -0.00002 0.00000 0.01485 0.01493 0.97127 A44 0.86146 0.00003 0.00000 0.01024 0.01020 0.87166 A45 1.58789 -0.00008 0.00000 -0.00512 -0.00513 1.58276 A46 2.31960 0.00004 0.00000 0.01300 0.01309 2.33270 A47 0.88664 0.00001 0.00000 0.03164 0.03172 0.91836 A48 1.87706 -0.00009 0.00000 -0.00024 -0.00021 1.87685 A49 1.74695 0.00006 0.00000 -0.00034 -0.00038 1.74657 A50 1.35235 0.00002 0.00000 0.03049 0.03034 1.38269 A51 0.98475 0.00004 0.00000 0.03073 0.03102 1.01577 A52 0.92512 0.00003 0.00000 0.00829 0.00872 0.93384 A53 1.72582 -0.00006 0.00000 -0.01464 -0.01530 1.71052 A54 2.55588 0.00005 0.00000 0.03075 0.03108 2.58696 A55 0.84800 0.00004 0.00000 0.00006 -0.00008 0.84792 A56 2.08557 0.00012 0.00000 0.02727 0.02730 2.11288 A57 1.57035 -0.00010 0.00000 -0.00015 -0.00013 1.57023 A58 1.42111 0.00007 0.00000 -0.00385 -0.00384 1.41727 A59 1.28950 0.00010 0.00000 0.02417 0.02431 1.31381 A60 2.31832 -0.00005 0.00000 -0.00083 -0.00099 2.31733 A61 1.57230 0.00001 0.00000 0.00071 0.00081 1.57312 A62 2.20138 -0.00007 0.00000 -0.00701 -0.00723 2.19416 A63 2.10200 -0.00001 0.00000 -0.00392 -0.00414 2.09786 A64 1.86680 0.00004 0.00000 -0.00289 -0.00291 1.86390 A65 0.88289 -0.00001 0.00000 0.00224 0.00231 0.88520 A66 1.87858 -0.00008 0.00000 0.00351 0.00341 1.88199 A67 1.74049 0.00006 0.00000 -0.00580 -0.00583 1.73467 A68 0.95461 0.00000 0.00000 0.00427 0.00425 0.95886 A69 0.86118 0.00003 0.00000 0.00470 0.00478 0.86597 A70 1.59533 -0.00007 0.00000 0.00447 0.00428 1.59961 A71 2.31335 0.00004 0.00000 -0.00080 -0.00074 2.31261 A72 1.34843 0.00002 0.00000 0.00458 0.00457 1.35299 A73 0.98041 0.00003 0.00000 -0.00022 -0.00017 0.98024 A74 1.74004 -0.00006 0.00000 0.01422 0.01408 1.75412 A75 0.91990 0.00004 0.00000 0.00875 0.00916 0.92906 A76 2.54047 0.00004 0.00000 -0.00900 -0.00903 2.53144 A77 0.84711 0.00008 0.00000 0.00021 0.00015 0.84726 A78 1.56640 -0.00013 0.00000 -0.00192 -0.00191 1.56449 A79 2.08783 0.00013 0.00000 0.02699 0.02704 2.11487 A80 1.42100 0.00007 0.00000 -0.00329 -0.00324 1.41777 A81 2.31952 -0.00004 0.00000 0.00279 0.00265 2.32218 A82 1.29635 0.00008 0.00000 0.02796 0.02804 1.32439 A83 1.56174 0.00002 0.00000 -0.00807 -0.00808 1.55366 A84 2.20152 -0.00006 0.00000 -0.00895 -0.00926 2.19226 A85 1.86723 0.00002 0.00000 -0.00281 -0.00266 1.86457 A86 2.10229 0.00001 0.00000 -0.00099 -0.00120 2.10109 A87 1.90300 -0.00005 0.00000 0.00340 0.00327 1.90627 A88 2.35207 -0.00002 0.00000 -0.00061 -0.00063 2.35144 A89 2.02809 0.00007 0.00000 -0.00266 -0.00267 2.02542 A90 1.90315 -0.00008 0.00000 0.00333 0.00329 1.90645 A91 2.35184 0.00000 0.00000 -0.00070 -0.00069 2.35115 A92 2.02817 0.00008 0.00000 -0.00259 -0.00258 2.02559 A93 1.88452 0.00006 0.00000 -0.00110 -0.00111 1.88341 D1 -0.55976 -0.00005 0.00000 0.04832 0.04844 -0.51133 D2 2.97249 0.00012 0.00000 0.05560 0.05559 3.02808 D3 1.54855 -0.00009 0.00000 0.07479 0.07409 1.62264 D4 -1.20238 0.00009 0.00000 0.08207 0.08124 -1.12114 D5 -2.71860 -0.00009 0.00000 0.07309 0.07300 -2.64560 D6 0.81365 0.00008 0.00000 0.08037 0.08015 0.89380 D7 -0.01018 -0.00003 0.00000 -0.05697 -0.05682 -0.06700 D8 2.07845 0.00002 0.00000 -0.04069 -0.04027 2.03818 D9 -2.17198 0.00000 0.00000 -0.03931 -0.03901 -2.21098 D10 -0.82885 0.00004 0.00000 -0.04512 -0.04480 -0.87365 D11 -1.16041 0.00003 0.00000 -0.05447 -0.05395 -1.21437 D12 -2.10303 -0.00003 0.00000 -0.08750 -0.08833 -2.19135 D13 -0.01440 0.00002 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0.00000 -0.02204 -0.02182 -0.03084 D32 -1.54875 0.00005 0.00000 0.02457 0.02462 -1.52412 D33 -2.64012 0.00000 0.00000 0.03698 0.03703 -2.60309 D34 0.00945 -0.00001 0.00000 0.02839 0.02836 0.03781 D35 -1.98839 -0.00001 0.00000 0.03207 0.03210 -1.95628 D36 0.99974 0.00003 0.00000 0.20026 0.20005 1.19979 D37 -0.09164 -0.00002 0.00000 0.21267 0.21246 0.12082 D38 2.55793 -0.00003 0.00000 0.20408 0.20379 2.76172 D39 0.56009 -0.00003 0.00000 0.20776 0.20753 0.76763 D40 -2.72118 0.00010 0.00000 -0.02587 -0.02592 -2.74709 D41 0.59239 0.00007 0.00000 -0.01103 -0.01124 0.58114 D42 0.01493 -0.00006 0.00000 -0.03106 -0.03088 -0.01595 D43 -2.95469 -0.00009 0.00000 -0.01621 -0.01621 -2.97090 D44 1.76550 0.00002 0.00000 -0.00792 -0.00764 1.75786 D45 -1.20412 -0.00001 0.00000 0.00692 0.00703 -1.19709 D46 2.00571 0.00006 0.00000 -0.00857 -0.00869 1.99702 D47 0.57497 0.00007 0.00000 0.03713 0.03701 0.61199 D48 -1.53015 0.00009 0.00000 0.01967 0.01941 -1.51074 D49 2.73546 0.00009 0.00000 0.01935 0.01930 2.75476 D50 -2.95801 -0.00011 0.00000 0.02774 0.02774 -2.93027 D51 1.22006 -0.00010 0.00000 0.01029 0.01014 1.23019 D52 -0.79752 -0.00010 0.00000 0.00997 0.01003 -0.78749 D53 -0.59392 -0.00009 0.00000 0.00111 0.00129 -0.59262 D54 2.71884 -0.00012 0.00000 0.01438 0.01451 2.73335 D55 2.95370 0.00010 0.00000 0.00893 0.00892 2.96263 D56 -0.01672 0.00007 0.00000 0.02220 0.02213 0.00541 D57 1.19595 -0.00001 0.00000 -0.01059 -0.01048 1.18547 D58 -1.77447 -0.00004 0.00000 0.00268 0.00273 -1.77175 D59 1.55747 -0.00012 0.00000 0.02295 0.02280 1.58027 D60 2.64877 -0.00002 0.00000 0.01902 0.01881 2.66758 D61 0.00944 -0.00001 0.00000 0.02829 0.02797 0.03742 D62 2.01272 -0.00003 0.00000 0.02848 0.02822 2.04094 D63 -0.95701 -0.00010 0.00000 0.03397 0.03414 -0.92287 D64 0.13430 0.00000 0.00000 0.03005 0.03014 0.16444 D65 -2.50503 0.00001 0.00000 0.03932 0.03931 -2.46572 D66 -0.50175 -0.00001 0.00000 0.03951 0.03955 -0.46220 D67 0.96195 -0.00011 0.00000 -0.01414 -0.01399 0.94796 D68 -0.00242 0.00000 0.00000 -0.01238 -0.01226 -0.01468 D69 2.96872 0.00003 0.00000 -0.02644 -0.02635 2.94237 D70 0.80492 -0.00005 0.00000 -0.02061 -0.02051 0.78441 D71 -2.97270 -0.00003 0.00000 0.00374 0.00382 -2.96888 D72 -0.00156 0.00000 0.00000 -0.01032 -0.01027 -0.01183 D73 -2.16537 -0.00008 0.00000 -0.00449 -0.00443 -2.16979 D74 -0.81067 0.00005 0.00000 0.00309 0.00311 -0.80756 D75 2.16047 0.00007 0.00000 -0.01097 -0.01098 2.14949 D76 -0.00334 -0.00001 0.00000 -0.00514 -0.00513 -0.00847 D77 -2.49852 0.00003 0.00000 0.00926 0.00932 -2.48920 D78 -2.36082 0.00002 0.00000 -0.00041 -0.00089 -2.36172 D79 -1.38396 0.00008 0.00000 0.01393 0.01379 -1.37017 D80 -1.77586 -0.00004 0.00000 0.02089 0.02108 -1.75478 D81 2.19264 0.00006 0.00000 0.01566 0.01568 2.20831 D82 0.32231 0.00001 0.00000 0.01839 0.01842 0.34073 D83 1.59844 -0.00002 0.00000 0.00346 0.00349 1.60192 D84 1.73614 -0.00003 0.00000 -0.00622 -0.00673 1.72941 D85 2.71300 0.00002 0.00000 0.00813 0.00795 2.72095 D86 2.32110 -0.00009 0.00000 0.01509 0.01524 2.33634 D87 0.00641 0.00001 0.00000 0.00986 0.00984 0.01625 D88 -1.86392 -0.00005 0.00000 0.01258 0.01258 -1.85133 D89 -1.59758 0.00000 0.00000 0.00312 0.00335 -1.59423 D90 -1.73897 0.00004 0.00000 -0.00500 -0.00486 -1.74383 D91 -2.71317 -0.00001 0.00000 -0.00058 -0.00049 -2.71366 D92 0.00640 0.00001 0.00000 0.00983 0.00980 0.01620 D93 -2.30660 0.00012 0.00000 0.00867 0.00876 -2.29784 D94 1.87778 0.00005 0.00000 0.00746 0.00759 1.88537 D95 2.49909 -0.00006 0.00000 0.00041 0.00055 2.49965 D96 2.35770 -0.00002 0.00000 -0.00771 -0.00766 2.35005 D97 1.38350 -0.00007 0.00000 -0.00328 -0.00328 1.38022 D98 -2.18011 -0.00005 0.00000 0.00713 0.00701 -2.17310 D99 1.79008 0.00006 0.00000 0.00597 0.00596 1.79604 D100 -0.30873 -0.00001 0.00000 0.00476 0.00479 -0.30393 D101 -0.51521 0.00003 0.00000 -0.02237 -0.02250 -0.53771 D102 -0.00527 0.00001 0.00000 -0.01588 -0.01597 -0.02124 D103 0.38484 0.00001 0.00000 -0.01630 -0.01640 0.36844 D104 -0.95953 0.00001 0.00000 -0.01999 -0.02004 -0.97957 D105 -0.52718 0.00001 0.00000 -0.02940 -0.02945 -0.55663 D106 1.26589 0.00004 0.00000 0.00991 0.00967 1.27556 D107 -2.37229 -0.00002 0.00000 -0.01609 -0.01621 -2.38849 D108 -0.00842 0.00001 0.00000 -0.00969 -0.00969 -0.01811 D109 0.50151 -0.00002 0.00000 -0.00321 -0.00316 0.49835 D110 0.89163 -0.00001 0.00000 -0.00362 -0.00359 0.88804 D111 -0.45274 -0.00001 0.00000 -0.00731 -0.00723 -0.45998 D112 -0.02039 -0.00002 0.00000 -0.01672 -0.01664 -0.03703 D113 1.77268 0.00001 0.00000 0.02258 0.02248 1.79515 D114 -1.86550 -0.00004 0.00000 -0.00342 -0.00340 -1.86890 D115 -0.90857 0.00000 0.00000 -0.03883 -0.03866 -0.94723 D116 -0.39863 -0.00002 0.00000 -0.03235 -0.03213 -0.43077 D117 -0.00852 -0.00001 0.00000 -0.03276 -0.03256 -0.04108 D118 -1.35289 -0.00001 0.00000 -0.03645 -0.03621 -1.38910 D119 -0.92054 -0.00002 0.00000 -0.04587 -0.04561 -0.96615 D120 0.87253 0.00001 0.00000 -0.00656 -0.00649 0.86604 D121 -2.76565 -0.00004 0.00000 -0.03256 -0.03237 -2.79802 D122 0.44101 0.00001 0.00000 -0.00746 -0.00751 0.43350 D123 0.95095 -0.00001 0.00000 -0.00097 -0.00098 0.94997 D124 1.34107 -0.00001 0.00000 -0.00139 -0.00141 1.33965 D125 -0.00331 0.00000 0.00000 -0.00508 -0.00506 -0.00836 D126 0.42904 -0.00001 0.00000 -0.01449 -0.01446 0.41458 D127 2.22211 0.00002 0.00000 0.02482 0.02466 2.24677 D128 -1.41606 -0.00003 0.00000 -0.00118 -0.00122 -1.41728 D129 -0.00452 0.00003 0.00000 -0.00890 -0.00898 -0.01350 D130 0.50542 0.00001 0.00000 -0.00241 -0.00245 0.50297 D131 0.89554 0.00001 0.00000 -0.00282 -0.00288 0.89266 D132 -0.44884 0.00001 0.00000 -0.00651 -0.00652 -0.45536 D133 -0.01649 0.00001 0.00000 -0.01593 -0.01593 -0.03242 D134 1.77658 0.00004 0.00000 0.02338 0.02319 1.79977 D135 -1.86159 -0.00002 0.00000 -0.00262 -0.00269 -1.86428 D136 -1.78490 -0.00001 0.00000 -0.04046 -0.04043 -1.82533 D137 -1.27496 -0.00003 0.00000 -0.03397 -0.03391 -1.30886 D138 -0.88484 -0.00003 0.00000 -0.03439 -0.03434 -0.91918 D139 -2.22922 -0.00003 0.00000 -0.03808 -0.03798 -2.26719 D140 -1.79687 -0.00003 0.00000 -0.04749 -0.04738 -1.84425 D141 -0.00380 -0.00001 0.00000 -0.00818 -0.00827 -0.01206 D142 2.64122 -0.00006 0.00000 -0.03418 -0.03415 2.60707 D143 1.85512 0.00005 0.00000 -0.01139 -0.01142 1.84370 D144 2.36506 0.00003 0.00000 -0.00491 -0.00489 2.36017 D145 2.75518 0.00003 0.00000 -0.00532 -0.00533 2.74985 D146 1.41081 0.00004 0.00000 -0.00901 -0.00897 1.40184 D147 1.84316 0.00003 0.00000 -0.01842 -0.01837 1.82478 D148 -2.64696 0.00006 0.00000 0.02088 0.02074 -2.62622 D149 -0.00195 0.00001 0.00000 -0.00512 -0.00513 -0.00708 D150 1.87851 -0.00003 0.00000 -0.00166 -0.00165 1.87685 D151 -1.27104 -0.00005 0.00000 0.00473 0.00472 -1.26632 D152 1.94940 -0.00004 0.00000 -0.00025 -0.00019 1.94921 D153 -1.20015 -0.00006 0.00000 0.00614 0.00619 -1.19396 D154 2.41631 0.00005 0.00000 0.01902 0.01894 2.43526 D155 -0.73324 0.00003 0.00000 0.02542 0.02532 -0.70792 D156 1.51912 -0.00007 0.00000 0.00018 0.00026 1.51938 D157 -1.63043 -0.00009 0.00000 0.00657 0.00664 -1.62379 D158 2.35680 -0.00002 0.00000 -0.00043 -0.00052 2.35627 D159 -0.79275 -0.00004 0.00000 0.00596 0.00585 -0.78690 D160 -2.68246 0.00010 0.00000 0.02922 0.02927 -2.65319 D161 0.45117 0.00009 0.00000 0.03561 0.03565 0.48682 D162 -0.00519 0.00002 0.00000 0.00106 0.00110 -0.00409 D163 3.12844 0.00000 0.00000 0.00745 0.00748 3.13592 D164 -1.94532 0.00002 0.00000 0.00694 0.00700 -1.93832 D165 1.20487 0.00004 0.00000 -0.01344 -0.01342 1.19145 D166 -1.88290 0.00002 0.00000 0.00442 0.00450 -1.87841 D167 1.26729 0.00003 0.00000 -0.01597 -0.01592 1.25137 D168 -2.42066 -0.00003 0.00000 -0.00540 -0.00526 -2.42592 D169 0.72953 -0.00002 0.00000 -0.02579 -0.02567 0.70386 D170 -1.51153 0.00008 0.00000 0.01019 0.01018 -1.50136 D171 1.63865 0.00010 0.00000 -0.01019 -0.01024 1.62842 D172 -2.35040 0.00000 0.00000 0.00881 0.00885 -2.34155 D173 0.79979 0.00001 0.00000 -0.01157 -0.01156 0.78823 D174 0.00849 -0.00003 0.00000 0.00760 0.00759 0.01608 D175 -3.12451 -0.00002 0.00000 -0.01279 -0.01282 -3.13733 D176 2.68742 -0.00011 0.00000 -0.01931 -0.01938 2.66804 D177 -0.44557 -0.00010 0.00000 -0.03969 -0.03980 -0.48537 D178 -0.01174 0.00005 0.00000 -0.00692 -0.00690 -0.01864 D179 3.12305 0.00004 0.00000 0.00921 0.00924 3.13229 D180 0.01052 -0.00004 0.00000 0.00371 0.00365 0.01417 D181 -3.12477 -0.00003 0.00000 -0.00135 -0.00139 -3.12617 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.183382 0.001800 NO RMS Displacement 0.020089 0.001200 NO Predicted change in Energy=-1.003165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376822 -0.777721 -0.516295 2 6 0 1.281794 -1.364971 0.309931 3 6 0 1.302421 1.347148 0.315911 4 6 0 2.416887 0.743816 -0.470025 5 1 0 3.360084 -1.194243 -0.161585 6 1 0 2.257167 -1.117781 -1.579925 7 1 0 3.385881 1.081727 -0.007661 8 1 0 2.402336 1.150353 -1.516833 9 6 0 0.821968 -0.702033 1.452864 10 1 0 0.309289 -1.262936 2.250473 11 6 0 0.823298 0.690778 1.454011 12 1 0 0.302515 1.251745 2.246075 13 1 0 1.161971 2.436097 0.213383 14 1 0 1.139278 -2.454945 0.223312 15 6 0 -0.253088 -0.714871 -1.022419 16 1 0 0.142194 -1.366395 -1.805219 17 6 0 -0.233703 0.696138 -1.037281 18 1 0 0.189549 1.318756 -1.830408 19 6 0 -1.424608 1.148728 -0.286135 20 6 0 -1.450956 -1.117806 -0.253422 21 8 0 -2.126306 0.029920 0.184201 22 8 0 -1.893145 2.233853 0.003342 23 8 0 -1.947793 -2.182864 0.061252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492179 0.000000 3 C 2.522295 2.712204 0.000000 4 C 1.522767 2.518680 1.491221 0.000000 5 H 1.125217 2.137935 3.304640 2.177344 0.000000 6 H 1.123062 2.141030 3.252938 2.173230 1.798322 7 H 2.175880 3.242589 2.125077 1.125573 2.281315 8 H 2.172371 3.304472 2.146507 1.123072 2.872474 9 C 2.510156 1.399007 2.392203 2.886476 3.048073 10 H 3.487855 2.172989 3.397261 3.983734 3.889743 11 C 2.907238 2.396923 1.398446 2.498851 3.549470 12 H 4.006516 3.399242 2.175879 3.479334 4.596565 13 H 3.512395 3.804181 1.102746 2.214876 4.260477 14 H 2.211700 1.102659 3.806718 3.513556 2.582537 15 C 2.678907 2.133928 2.909065 3.092196 3.745109 16 H 2.646021 2.402612 3.634369 3.377863 3.617455 17 C 3.042783 2.891345 2.148167 2.711030 4.153997 18 H 3.302465 3.602282 2.417846 2.672496 4.376348 19 C 4.267909 3.741468 2.799735 3.867150 5.329005 20 C 3.851837 2.801139 3.739148 4.297996 4.812524 21 O 4.628298 3.684653 3.675406 4.645241 5.631928 22 O 5.250926 4.808926 3.331004 4.584830 6.274987 23 O 4.583698 3.340811 4.805177 5.281870 5.403757 6 7 8 9 10 6 H 0.000000 7 H 2.929820 0.000000 8 H 2.273650 1.802684 0.000000 9 C 3.380895 3.447982 3.840311 0.000000 10 H 4.299680 4.479067 4.939373 1.101651 0.000000 11 C 3.812038 2.975930 3.395657 1.392812 2.171533 12 H 4.906485 3.823007 4.310337 2.171696 2.514694 13 H 4.128614 2.613227 2.487024 3.391131 4.308091 14 H 2.507857 4.196263 4.197808 2.164529 2.493823 15 C 2.602793 4.183252 3.282496 2.698691 3.365778 16 H 2.141419 4.443649 3.394912 3.393902 4.060451 17 C 3.128769 3.782881 2.717533 3.044691 3.865506 18 H 3.205386 3.687157 2.241230 3.906842 4.830431 19 C 4.512917 4.819008 4.019964 3.390654 3.906009 20 C 3.938247 5.319149 4.646355 2.872362 3.064150 21 O 4.862529 5.614919 4.965630 3.292048 3.445733 22 O 5.564645 5.403298 4.683594 4.253514 4.704025 23 O 4.637839 6.253830 5.703009 3.435262 3.276183 11 12 13 14 15 11 C 0.000000 12 H 1.101483 0.000000 13 H 2.167947 2.504634 0.000000 14 H 3.392644 4.304799 4.891104 0.000000 15 C 3.044201 3.854779 3.668541 2.553113 0.000000 16 H 3.913878 4.826317 4.424210 2.508795 1.092478 17 C 2.706255 3.372930 2.557249 3.661078 1.411220 18 H 3.403440 4.078599 2.524111 4.400065 2.232580 19 C 2.879393 3.066864 2.932102 4.451910 2.321114 20 C 3.370243 3.864831 4.435710 2.953731 1.479392 21 O 3.278614 3.412235 4.074714 4.103672 2.349381 22 O 3.444501 3.288664 3.068998 5.588274 3.526605 23 O 4.228066 4.651223 5.570330 3.103272 2.490255 16 17 18 19 20 16 H 0.000000 17 C 2.232727 0.000000 18 H 2.685687 1.093548 0.000000 19 C 3.329914 1.478956 2.240355 0.000000 20 C 2.237856 2.320890 3.333913 2.266924 0.000000 21 O 3.324693 2.349001 3.329104 1.401902 1.401744 22 O 4.513899 2.490223 2.921926 1.216890 3.390439 23 O 2.918627 3.526121 4.517516 3.390267 1.216641 21 22 23 21 O 0.000000 22 O 2.223599 0.000000 23 O 2.223375 4.417435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367199 -0.758837 -0.544775 2 6 0 1.285287 -1.360339 0.288448 3 6 0 1.287028 1.351726 0.315880 4 6 0 2.397129 0.762531 -0.486781 5 1 0 3.357121 -1.171188 -0.203990 6 1 0 2.238442 -1.091304 -1.609742 7 1 0 3.368675 1.103617 -0.032170 8 1 0 2.368433 1.177229 -1.530090 9 6 0 0.833212 -0.709737 1.441516 10 1 0 0.333107 -1.280549 2.240080 11 6 0 0.824821 0.682995 1.453780 12 1 0 0.308716 1.233977 2.255851 13 1 0 1.137873 2.440431 0.223572 14 1 0 1.149464 -2.450574 0.194658 15 6 0 -0.268399 -0.710585 -1.022096 16 1 0 0.122949 -1.353080 -1.814279 17 6 0 -0.259036 0.700598 -1.025889 18 1 0 0.151266 1.332453 -1.818517 19 6 0 -1.444891 1.138794 -0.258399 20 6 0 -1.455047 -1.128058 -0.243518 21 8 0 -2.133634 0.011364 0.210494 22 8 0 -1.917846 2.218253 0.044757 23 8 0 -1.941003 -2.199060 0.067954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610358 0.8714141 0.6611833 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0622171283 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508969015036E-01 A.U. after 14 cycles Convg = 0.6966D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103148 -0.000026056 0.000767658 2 6 -0.002101331 0.001670082 -0.003115004 3 6 -0.003320532 -0.001827697 -0.003804095 4 6 0.000362221 0.000714706 -0.000428328 5 1 -0.000704966 0.000647716 0.001162955 6 1 0.001604566 -0.000377914 -0.000614774 7 1 -0.000119578 -0.000456898 0.000252905 8 1 0.000733707 0.000323593 0.000085234 9 6 -0.000722504 0.001021148 0.000019265 10 1 0.001113207 0.000425109 0.000216599 11 6 -0.000904533 -0.001688968 -0.000289765 12 1 0.001249901 -0.000322655 0.000159660 13 1 0.000105944 -0.000308467 -0.000234447 14 1 -0.000153216 -0.000020894 -0.000458880 15 6 0.009324731 -0.005336969 -0.000764211 16 1 0.000142660 -0.000548438 -0.001101057 17 6 0.009991291 0.005857960 -0.002247753 18 1 0.000428689 -0.000042901 0.000030238 19 6 0.000735328 0.002514370 0.001119901 20 6 -0.000556589 -0.002135976 0.000042565 21 8 -0.008166688 0.000113886 0.004667165 22 8 -0.004389860 0.010238925 0.001888829 23 8 -0.004549301 -0.010433661 0.002645342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010433661 RMS 0.003150777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011675700 RMS 0.001574981 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03457 0.00052 0.00333 0.00578 0.00918 Eigenvalues --- 0.01027 0.01166 0.01662 0.01720 0.02003 Eigenvalues --- 0.02253 0.02430 0.02657 0.02784 0.02821 Eigenvalues --- 0.03121 0.03317 0.03783 0.04021 0.04168 Eigenvalues --- 0.04811 0.05002 0.05041 0.06263 0.06393 Eigenvalues --- 0.06497 0.07139 0.07777 0.07982 0.09113 Eigenvalues --- 0.09130 0.09507 0.09884 0.11261 0.11708 Eigenvalues --- 0.13402 0.13884 0.15675 0.18704 0.21006 Eigenvalues --- 0.22341 0.24659 0.24998 0.25059 0.25729 Eigenvalues --- 0.26387 0.26829 0.27632 0.27820 0.30877 Eigenvalues --- 0.30911 0.31215 0.32388 0.33576 0.33630 Eigenvalues --- 0.34618 0.35020 0.38258 0.42808 0.45039 Eigenvalues --- 0.55626 0.95587 0.98771 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33673 -0.33240 -0.23896 -0.22692 -0.15115 R5 R15 R10 D41 D1 1 -0.14207 -0.14189 -0.13365 0.13179 -0.12758 RFO step: Lambda0=7.035722677D-04 Lambda=-1.68811788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057512 RMS(Int)= 0.00015635 Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81981 -0.00048 0.00000 -0.00281 -0.00299 2.81682 R2 2.87761 0.00044 0.00000 -0.00035 -0.00029 2.87732 R3 2.12635 -0.00049 0.00000 0.00070 0.00070 2.12705 R4 2.12228 0.00049 0.00000 0.00054 0.00039 2.12267 R5 5.06240 -0.00025 0.00000 0.06511 0.06504 5.12744 R6 5.00025 0.00073 0.00000 0.03390 0.03387 5.03412 R7 2.64374 0.00024 0.00000 -0.01230 -0.01231 2.63143 R8 2.08372 0.00064 0.00000 -0.00020 -0.00021 2.08352 R9 4.03254 -0.00143 0.00000 0.05786 0.05791 4.09045 R10 4.54028 -0.00029 0.00000 0.01156 0.01162 4.55190 R11 2.81800 -0.00040 0.00000 -0.00185 -0.00189 2.81611 R12 2.64268 0.00038 0.00000 -0.01091 -0.01094 2.63175 R13 2.08389 0.00048 0.00000 -0.00094 -0.00092 2.08296 R14 4.05945 -0.00173 0.00000 0.02988 0.02992 4.08937 R15 4.56907 -0.00081 0.00000 -0.01150 -0.01148 4.55758 R16 2.12702 -0.00014 0.00000 0.00094 0.00094 2.12796 R17 2.12230 0.00012 0.00000 -0.00093 -0.00097 2.12132 R18 5.12310 -0.00032 0.00000 0.04046 0.04042 5.16352 R19 5.05029 0.00038 0.00000 0.00568 0.00573 5.05602 R20 4.91857 0.00047 0.00000 0.11620 0.11619 5.03476 R21 5.13539 0.00016 0.00000 0.05339 0.05330 5.18869 R22 2.08182 -0.00058 0.00000 -0.00183 -0.00183 2.07999 R23 2.63203 -0.00073 0.00000 0.00831 0.00828 2.64031 R24 5.09979 -0.00047 0.00000 0.01150 0.01159 5.11138 R25 2.08150 -0.00064 0.00000 -0.00174 -0.00174 2.07976 R26 5.11408 -0.00057 0.00000 0.00291 0.00298 5.11706 R27 4.83250 -0.00143 0.00000 0.00786 0.00790 4.84040 R28 4.82468 -0.00117 0.00000 0.02864 0.02869 4.85338 R29 2.06448 0.00090 0.00000 0.00091 0.00089 2.06537 R30 2.66682 0.00714 0.00000 -0.00433 -0.00435 2.66247 R31 2.79565 0.01101 0.00000 0.02161 0.02162 2.81726 R32 2.06651 0.00034 0.00000 -0.00094 -0.00090 2.06560 R33 2.79482 0.01057 0.00000 0.02158 0.02158 2.81640 R34 2.64921 0.00946 0.00000 0.01489 0.01488 2.66408 R35 2.29959 0.01127 0.00000 0.00790 0.00790 2.30749 R36 2.64891 0.00933 0.00000 0.01508 0.01507 2.66398 R37 2.29912 0.01168 0.00000 0.00831 0.00831 2.30743 A1 1.97765 0.00038 0.00000 0.00459 0.00454 1.98219 A2 1.89762 0.00005 0.00000 -0.01267 -0.01236 1.88526 A3 1.90398 -0.00008 0.00000 0.01099 0.01080 1.91478 A4 1.91485 -0.00039 0.00000 -0.00518 -0.00527 1.90958 A5 1.91148 0.00018 0.00000 0.00374 0.00371 1.91520 A6 1.57892 0.00070 0.00000 -0.00884 -0.00883 1.57009 A7 1.83311 0.00072 0.00000 -0.01058 -0.01062 1.82249 A8 1.85414 -0.00018 0.00000 -0.00190 -0.00203 1.85211 A9 2.75474 -0.00037 0.00000 0.00377 0.00308 2.75783 A10 2.51356 -0.00032 0.00000 0.02198 0.02168 2.53524 A11 0.90373 0.00013 0.00000 0.03001 0.03009 0.93382 A12 2.10257 -0.00073 0.00000 -0.00143 -0.00140 2.10117 A13 2.02681 0.00027 0.00000 0.00213 0.00200 2.02881 A14 2.08301 0.00017 0.00000 0.00733 0.00721 2.09022 A15 2.16953 0.00057 0.00000 -0.01586 -0.01596 2.15357 A16 1.43937 -0.00021 0.00000 -0.01327 -0.01323 1.42614 A17 2.08872 -0.00069 0.00000 0.00185 0.00184 2.09056 A18 2.03277 0.00001 0.00000 -0.00202 -0.00204 2.03073 A19 2.08922 0.00033 0.00000 0.00465 0.00461 2.09384 A20 2.16425 0.00052 0.00000 -0.00666 -0.00675 2.15751 A21 1.44087 -0.00013 0.00000 -0.01155 -0.01152 1.42935 A22 1.98298 0.00001 0.00000 -0.00105 -0.00110 1.98188 A23 1.91251 -0.00044 0.00000 -0.00727 -0.00742 1.90509 A24 1.91031 0.00043 0.00000 0.00715 0.00714 1.91746 A25 1.52112 0.00062 0.00000 0.00852 0.00850 1.52962 A26 1.74931 0.00065 0.00000 0.01286 0.01278 1.76208 A27 1.88118 0.00025 0.00000 -0.00664 -0.00661 1.87457 A28 1.91252 -0.00013 0.00000 0.00809 0.00803 1.92055 A29 1.86019 -0.00014 0.00000 -0.00051 -0.00041 1.85978 A30 2.77326 -0.00029 0.00000 -0.00722 -0.00719 2.76607 A31 2.61001 -0.00018 0.00000 -0.00233 -0.00233 2.60768 A32 0.97262 0.00012 0.00000 0.01172 0.01174 0.98436 A33 2.09807 0.00001 0.00000 0.00622 0.00611 2.10419 A34 2.06488 0.00025 0.00000 0.00012 0.00014 2.06502 A35 2.10481 -0.00018 0.00000 -0.00400 -0.00400 2.10082 A36 2.06720 0.00013 0.00000 0.00177 0.00164 2.06884 A37 1.57669 0.00068 0.00000 -0.00535 -0.00532 1.57137 A38 2.05897 0.00042 0.00000 0.00348 0.00343 2.06240 A39 2.10385 -0.00009 0.00000 0.00319 0.00315 2.10700 A40 2.10531 -0.00025 0.00000 -0.00446 -0.00445 2.10086 A41 1.57165 0.00086 0.00000 0.00287 0.00284 1.57449 A42 2.06723 0.00010 0.00000 0.00066 0.00063 2.06786 A43 0.97127 -0.00019 0.00000 -0.01121 -0.01120 0.96007 A44 0.87166 0.00022 0.00000 -0.00922 -0.00922 0.86244 A45 1.58276 -0.00071 0.00000 0.00045 0.00043 1.58319 A46 2.33270 0.00015 0.00000 -0.00914 -0.00913 2.32357 A47 0.91836 -0.00002 0.00000 -0.01863 -0.01849 0.89987 A48 1.87685 -0.00066 0.00000 -0.00170 -0.00173 1.87512 A49 1.74657 0.00024 0.00000 0.00062 0.00054 1.74712 A50 1.38269 -0.00005 0.00000 -0.01954 -0.01952 1.36317 A51 1.01577 0.00018 0.00000 -0.01833 -0.01822 0.99755 A52 0.93384 0.00028 0.00000 -0.00654 -0.00650 0.92734 A53 1.71052 -0.00061 0.00000 0.00349 0.00332 1.71385 A54 2.58696 0.00009 0.00000 -0.01586 -0.01576 2.57120 A55 0.84792 0.00035 0.00000 -0.00401 -0.00406 0.84387 A56 2.11288 0.00042 0.00000 -0.02513 -0.02507 2.08781 A57 1.57023 -0.00072 0.00000 0.00208 0.00205 1.57228 A58 1.41727 0.00046 0.00000 0.00194 0.00191 1.41918 A59 1.31381 0.00021 0.00000 -0.02070 -0.02064 1.29318 A60 2.31733 -0.00039 0.00000 -0.00348 -0.00357 2.31376 A61 1.57312 -0.00008 0.00000 0.00179 0.00184 1.57496 A62 2.19416 -0.00018 0.00000 0.00718 0.00703 2.20119 A63 2.09786 -0.00037 0.00000 0.00266 0.00252 2.10038 A64 1.86390 0.00057 0.00000 0.00340 0.00333 1.86723 A65 0.88520 -0.00005 0.00000 -0.00774 -0.00771 0.87749 A66 1.88199 -0.00065 0.00000 -0.00256 -0.00255 1.87945 A67 1.73467 0.00012 0.00000 0.00028 0.00024 1.73491 A68 0.95886 -0.00012 0.00000 -0.00627 -0.00628 0.95258 A69 0.86597 0.00016 0.00000 -0.00600 -0.00600 0.85997 A70 1.59961 -0.00060 0.00000 0.00023 0.00022 1.59983 A71 2.31261 0.00005 0.00000 -0.00559 -0.00560 2.30701 A72 1.35299 -0.00004 0.00000 -0.00957 -0.00957 1.34342 A73 0.98024 0.00008 0.00000 -0.00650 -0.00652 0.97371 A74 1.75412 -0.00048 0.00000 -0.00279 -0.00277 1.75135 A75 0.92906 0.00025 0.00000 -0.00974 -0.00969 0.91937 A76 2.53144 -0.00010 0.00000 -0.00532 -0.00537 2.52608 A77 0.84726 0.00042 0.00000 -0.00205 -0.00208 0.84519 A78 1.56449 -0.00082 0.00000 0.00041 0.00043 1.56492 A79 2.11487 0.00046 0.00000 -0.02284 -0.02279 2.09208 A80 1.41777 0.00039 0.00000 0.00131 0.00130 1.41907 A81 2.32218 -0.00040 0.00000 -0.00271 -0.00272 2.31945 A82 1.32439 0.00020 0.00000 -0.01994 -0.01990 1.30449 A83 1.55366 -0.00017 0.00000 0.00067 0.00068 1.55434 A84 2.19226 -0.00012 0.00000 0.00731 0.00714 2.19940 A85 1.86457 0.00057 0.00000 0.00319 0.00319 1.86776 A86 2.10109 -0.00037 0.00000 0.00240 0.00222 2.10331 A87 1.90627 -0.00088 0.00000 -0.00352 -0.00356 1.90271 A88 2.35144 -0.00005 0.00000 0.00074 0.00069 2.35213 A89 2.02542 0.00093 0.00000 0.00296 0.00290 2.02832 A90 1.90645 -0.00105 0.00000 -0.00376 -0.00376 1.90269 A91 2.35115 0.00002 0.00000 0.00102 0.00100 2.35215 A92 2.02559 0.00103 0.00000 0.00273 0.00272 2.02831 A93 1.88341 0.00079 0.00000 0.00098 0.00096 1.88437 D1 -0.51133 -0.00023 0.00000 -0.00381 -0.00382 -0.51515 D2 3.02808 0.00050 0.00000 -0.02701 -0.02702 3.00105 D3 1.62264 -0.00043 0.00000 -0.01652 -0.01641 1.60624 D4 -1.12114 0.00029 0.00000 -0.03972 -0.03961 -1.16075 D5 -2.64560 -0.00066 0.00000 -0.01974 -0.01981 -2.66541 D6 0.89380 0.00006 0.00000 -0.04295 -0.04301 0.85079 D7 -0.06700 0.00001 0.00000 0.01430 0.01434 -0.05265 D8 2.03818 0.00003 0.00000 -0.00015 -0.00008 2.03811 D9 -2.21098 -0.00014 0.00000 -0.00082 -0.00075 -2.21173 D10 -0.87365 0.00025 0.00000 0.00997 0.01006 -0.86359 D11 -1.21437 0.00017 0.00000 0.01542 0.01557 -1.19880 D12 -2.19135 -0.00004 0.00000 0.03123 0.03094 -2.16041 D13 -0.08617 -0.00002 0.00000 0.01679 0.01652 -0.06965 D14 1.94785 -0.00019 0.00000 0.01612 0.01585 1.96370 D15 -2.99800 0.00021 0.00000 0.02690 0.02666 -2.97134 D16 2.94446 0.00013 0.00000 0.03236 0.03217 2.97663 D17 2.06309 0.00031 0.00000 0.03434 0.03429 2.09738 D18 -2.11491 0.00032 0.00000 0.01989 0.01987 -2.09505 D19 -0.08089 0.00015 0.00000 0.01923 0.01919 -0.06170 D20 1.25644 0.00055 0.00000 0.03001 0.03000 1.28645 D21 0.91572 0.00047 0.00000 0.03546 0.03551 0.95123 D22 0.78695 -0.00025 0.00000 0.00909 0.00900 0.79595 D23 2.89213 -0.00023 0.00000 -0.00536 -0.00542 2.88671 D24 -1.35704 -0.00040 0.00000 -0.00602 -0.00609 -1.36312 D25 -0.01970 -0.00001 0.00000 0.00476 0.00472 -0.01498 D26 -0.36042 -0.00009 0.00000 0.01021 0.01023 -0.35019 D27 1.11653 -0.00002 0.00000 0.00471 0.00467 1.12120 D28 -3.06148 0.00000 0.00000 -0.00973 -0.00975 -3.07122 D29 -1.02746 -0.00017 0.00000 -0.01040 -0.01042 -1.03787 D30 0.30988 0.00022 0.00000 0.00038 0.00039 0.31027 D31 -0.03084 0.00014 0.00000 0.00584 0.00590 -0.02494 D32 -1.52412 0.00031 0.00000 -0.01077 -0.01078 -1.53490 D33 -2.60309 -0.00020 0.00000 -0.01495 -0.01498 -2.61808 D34 0.03781 -0.00008 0.00000 -0.00876 -0.00878 0.02903 D35 -1.95628 -0.00023 0.00000 -0.01011 -0.01003 -1.96631 D36 1.19979 0.00007 0.00000 -0.07534 -0.07552 1.12426 D37 0.12082 -0.00044 0.00000 -0.07952 -0.07973 0.04109 D38 2.76172 -0.00032 0.00000 -0.07333 -0.07352 2.68820 D39 0.76763 -0.00047 0.00000 -0.07469 -0.07478 0.69285 D40 -2.74709 0.00068 0.00000 0.00583 0.00591 -2.74118 D41 0.58114 0.00023 0.00000 -0.00776 -0.00774 0.57340 D42 -0.01595 -0.00005 0.00000 0.02852 0.02866 0.01271 D43 -2.97090 -0.00051 0.00000 0.01493 0.01501 -2.95589 D44 1.75786 0.00020 0.00000 0.00449 0.00461 1.76247 D45 -1.19709 -0.00026 0.00000 -0.00910 -0.00904 -1.20613 D46 1.99702 0.00004 0.00000 -0.00093 -0.00101 1.99601 D47 0.61199 0.00014 0.00000 -0.01695 -0.01696 0.59503 D48 -1.51074 0.00051 0.00000 -0.00233 -0.00225 -1.51299 D49 2.75476 0.00060 0.00000 -0.00234 -0.00234 2.75242 D50 -2.93027 -0.00072 0.00000 -0.00411 -0.00412 -2.93438 D51 1.23019 -0.00035 0.00000 0.01051 0.01059 1.24078 D52 -0.78749 -0.00026 0.00000 0.01050 0.01050 -0.77699 D53 -0.59262 -0.00029 0.00000 0.00546 0.00551 -0.58711 D54 2.73335 -0.00077 0.00000 -0.00743 -0.00743 2.72592 D55 2.96263 0.00068 0.00000 -0.00623 -0.00624 2.95639 D56 0.00541 0.00020 0.00000 -0.01913 -0.01918 -0.01377 D57 1.18547 0.00021 0.00000 0.01108 0.01108 1.19655 D58 -1.77175 -0.00027 0.00000 -0.00181 -0.00186 -1.77361 D59 1.58027 -0.00067 0.00000 -0.00846 -0.00849 1.57178 D60 2.66758 -0.00008 0.00000 -0.00545 -0.00547 2.66211 D61 0.03742 -0.00008 0.00000 -0.00850 -0.00855 0.02886 D62 2.04094 0.00014 0.00000 -0.00625 -0.00632 2.03461 D63 -0.92287 -0.00040 0.00000 0.01167 0.01163 -0.91124 D64 0.16444 0.00019 0.00000 0.01467 0.01465 0.17909 D65 -2.46572 0.00018 0.00000 0.01163 0.01156 -2.45416 D66 -0.46220 0.00041 0.00000 0.01388 0.01379 -0.44841 D67 0.94796 -0.00042 0.00000 0.00783 0.00785 0.95581 D68 -0.01468 0.00001 0.00000 0.00559 0.00560 -0.00908 D69 2.94237 0.00050 0.00000 0.01934 0.01933 2.96170 D70 0.78441 -0.00014 0.00000 0.01826 0.01831 0.80271 D71 -2.96888 -0.00047 0.00000 -0.00919 -0.00914 -2.97803 D72 -0.01183 0.00003 0.00000 0.00456 0.00459 -0.00725 D73 -2.16979 -0.00061 0.00000 0.00348 0.00356 -2.16623 D74 -0.80756 0.00011 0.00000 -0.01246 -0.01250 -0.82006 D75 2.14949 0.00060 0.00000 0.00129 0.00123 2.15072 D76 -0.00847 -0.00004 0.00000 0.00021 0.00021 -0.00827 D77 -2.48920 -0.00004 0.00000 -0.00882 -0.00887 -2.49807 D78 -2.36172 -0.00016 0.00000 -0.00437 -0.00455 -2.36626 D79 -1.37017 0.00026 0.00000 -0.01288 -0.01295 -1.38312 D80 -1.75478 -0.00027 0.00000 -0.01113 -0.01107 -1.76585 D81 2.20831 0.00032 0.00000 -0.00807 -0.00808 2.20023 D82 0.34073 -0.00036 0.00000 -0.01108 -0.01104 0.32969 D83 1.60192 -0.00034 0.00000 -0.00112 -0.00115 1.60078 D84 1.72941 -0.00045 0.00000 0.00334 0.00317 1.73258 D85 2.72095 -0.00003 0.00000 -0.00517 -0.00523 2.71573 D86 2.33634 -0.00056 0.00000 -0.00342 -0.00335 2.33299 D87 0.01625 0.00003 0.00000 -0.00036 -0.00036 0.01589 D88 -1.85133 -0.00065 0.00000 -0.00337 -0.00332 -1.85465 D89 -1.59423 0.00018 0.00000 -0.00054 -0.00051 -1.59474 D90 -1.74383 0.00033 0.00000 0.00216 0.00214 -1.74169 D91 -2.71366 0.00003 0.00000 0.00300 0.00302 -2.71064 D92 0.01620 0.00003 0.00000 -0.00033 -0.00033 0.01587 D93 -2.29784 0.00059 0.00000 0.00239 0.00234 -2.29550 D94 1.88537 0.00072 0.00000 0.00276 0.00276 1.88813 D95 2.49965 -0.00013 0.00000 0.00266 0.00271 2.50235 D96 2.35005 0.00001 0.00000 0.00536 0.00536 2.35540 D97 1.38022 -0.00028 0.00000 0.00620 0.00624 1.38645 D98 -2.17310 -0.00029 0.00000 0.00287 0.00288 -2.17022 D99 1.79604 0.00028 0.00000 0.00559 0.00555 1.80160 D100 -0.30393 0.00040 0.00000 0.00596 0.00597 -0.29796 D101 -0.53771 0.00017 0.00000 0.01065 0.01059 -0.52712 D102 -0.02124 0.00004 0.00000 0.00509 0.00506 -0.01618 D103 0.36844 0.00000 0.00000 0.00182 0.00181 0.37025 D104 -0.97957 0.00018 0.00000 0.01135 0.01133 -0.96824 D105 -0.55663 0.00019 0.00000 0.01284 0.01281 -0.54381 D106 1.27556 -0.00001 0.00000 -0.01507 -0.01516 1.26040 D107 -2.38849 0.00006 0.00000 0.01003 0.01001 -2.37848 D108 -0.01811 -0.00004 0.00000 0.00053 0.00059 -0.01753 D109 0.49835 -0.00017 0.00000 -0.00503 -0.00494 0.49341 D110 0.88804 -0.00021 0.00000 -0.00829 -0.00819 0.87984 D111 -0.45998 -0.00003 0.00000 0.00124 0.00133 -0.45864 D112 -0.03703 -0.00002 0.00000 0.00272 0.00281 -0.03422 D113 1.79515 -0.00021 0.00000 -0.02519 -0.02516 1.77000 D114 -1.86890 -0.00015 0.00000 -0.00009 0.00001 -1.86888 D115 -0.94723 0.00012 0.00000 0.01900 0.01894 -0.92829 D116 -0.43077 -0.00001 0.00000 0.01343 0.01341 -0.41735 D117 -0.04108 -0.00005 0.00000 0.01017 0.01016 -0.03092 D118 -1.38910 0.00013 0.00000 0.01970 0.01969 -1.36941 D119 -0.96615 0.00013 0.00000 0.02118 0.02117 -0.94498 D120 0.86604 -0.00006 0.00000 -0.00673 -0.00680 0.85923 D121 -2.79802 0.00001 0.00000 0.01837 0.01837 -2.77965 D122 0.43350 -0.00003 0.00000 -0.00054 -0.00058 0.43292 D123 0.94997 -0.00015 0.00000 -0.00610 -0.00611 0.94386 D124 1.33965 -0.00019 0.00000 -0.00937 -0.00936 1.33029 D125 -0.00836 -0.00001 0.00000 0.00016 0.00016 -0.00820 D126 0.41458 -0.00001 0.00000 0.00165 0.00164 0.41623 D127 2.24677 -0.00020 0.00000 -0.02626 -0.02633 2.22044 D128 -1.41728 -0.00013 0.00000 -0.00116 -0.00116 -1.41844 D129 -0.01350 -0.00006 0.00000 -0.00223 -0.00225 -0.01575 D130 0.50297 -0.00018 0.00000 -0.00780 -0.00778 0.49519 D131 0.89266 -0.00022 0.00000 -0.01106 -0.01103 0.88162 D132 -0.45536 -0.00004 0.00000 -0.00153 -0.00151 -0.45687 D133 -0.03242 -0.00004 0.00000 -0.00005 -0.00003 -0.03244 D134 1.79977 -0.00023 0.00000 -0.02795 -0.02800 1.77177 D135 -1.86428 -0.00016 0.00000 -0.00286 -0.00283 -1.86711 D136 -1.82533 0.00018 0.00000 0.02761 0.02763 -1.79770 D137 -1.30886 0.00005 0.00000 0.02205 0.02210 -1.28676 D138 -0.91918 0.00001 0.00000 0.01879 0.01885 -0.90033 D139 -2.26719 0.00019 0.00000 0.02832 0.02838 -2.23882 D140 -1.84425 0.00019 0.00000 0.02980 0.02986 -1.81439 D141 -0.01206 0.00000 0.00000 0.00189 0.00189 -0.01018 D142 2.60707 0.00007 0.00000 0.02699 0.02706 2.63413 D143 1.84370 0.00020 0.00000 0.00196 0.00188 1.84559 D144 2.36017 0.00008 0.00000 -0.00360 -0.00364 2.35652 D145 2.74985 0.00004 0.00000 -0.00687 -0.00690 2.74296 D146 1.40184 0.00022 0.00000 0.00266 0.00263 1.40447 D147 1.82478 0.00022 0.00000 0.00415 0.00411 1.82889 D148 -2.62622 0.00003 0.00000 -0.02376 -0.02386 -2.65008 D149 -0.00708 0.00010 0.00000 0.00134 0.00131 -0.00577 D150 1.87685 -0.00018 0.00000 0.00650 0.00643 1.88328 D151 -1.26632 -0.00018 0.00000 -0.00203 -0.00211 -1.26843 D152 1.94921 -0.00027 0.00000 0.00723 0.00717 1.95639 D153 -1.19396 -0.00027 0.00000 -0.00130 -0.00136 -1.19532 D154 2.43526 0.00018 0.00000 -0.00956 -0.00939 2.42587 D155 -0.70792 0.00017 0.00000 -0.01809 -0.01793 -0.72584 D156 1.51938 -0.00054 0.00000 0.01001 0.01001 1.52940 D157 -1.62379 -0.00055 0.00000 0.00148 0.00148 -1.62231 D158 2.35627 -0.00011 0.00000 0.00580 0.00575 2.36203 D159 -0.78690 -0.00011 0.00000 -0.00273 -0.00278 -0.78969 D160 -2.65319 0.00015 0.00000 -0.01780 -0.01777 -2.67096 D161 0.48682 0.00015 0.00000 -0.02633 -0.02631 0.46052 D162 -0.00409 0.00018 0.00000 0.00778 0.00780 0.00371 D163 3.13592 0.00017 0.00000 -0.00075 -0.00073 3.13519 D164 -1.93832 0.00015 0.00000 -0.00833 -0.00832 -1.94664 D165 1.19145 0.00038 0.00000 0.01209 0.01210 1.20355 D166 -1.87841 -0.00009 0.00000 -0.01030 -0.01023 -1.88864 D167 1.25137 0.00014 0.00000 0.01012 0.01018 1.26154 D168 -2.42592 -0.00027 0.00000 0.00104 0.00096 -2.42496 D169 0.70386 -0.00004 0.00000 0.02146 0.02138 0.72523 D170 -1.50136 0.00050 0.00000 -0.01035 -0.01035 -1.51171 D171 1.62842 0.00073 0.00000 0.01007 0.01006 1.63848 D172 -2.34155 0.00000 0.00000 -0.00829 -0.00826 -2.34981 D173 0.78823 0.00023 0.00000 0.01213 0.01215 0.80038 D174 0.01608 -0.00034 0.00000 -0.01005 -0.01003 0.00605 D175 -3.13733 -0.00011 0.00000 0.01037 0.01038 -3.12695 D176 2.66804 -0.00021 0.00000 0.01522 0.01522 2.68326 D177 -0.48537 0.00002 0.00000 0.03564 0.03563 -0.44974 D178 -0.01864 0.00045 0.00000 0.01495 0.01494 -0.00370 D179 3.13229 0.00027 0.00000 -0.00119 -0.00121 3.13109 D180 0.01417 -0.00038 0.00000 -0.01406 -0.01408 0.00010 D181 -3.12617 -0.00038 0.00000 -0.00732 -0.00732 -3.13349 Item Value Threshold Converged? Maximum Force 0.011676 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.086620 0.001800 NO RMS Displacement 0.010576 0.001200 NO Predicted change in Energy=-5.495245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391091 -0.778386 -0.509904 2 6 0 1.295684 -1.370236 0.309651 3 6 0 1.309674 1.344854 0.311635 4 6 0 2.422595 0.743524 -0.476129 5 1 0 3.369560 -1.181402 -0.126340 6 1 0 2.303004 -1.132410 -1.572277 7 1 0 3.388666 1.082763 -0.007458 8 1 0 2.415412 1.148481 -1.523073 9 6 0 0.827006 -0.708944 1.441939 10 1 0 0.317447 -1.264657 2.243835 11 6 0 0.828549 0.688247 1.441629 12 1 0 0.314489 1.245422 2.239464 13 1 0 1.165625 2.432305 0.203609 14 1 0 1.144862 -2.457805 0.209344 15 6 0 -0.271043 -0.709823 -1.029978 16 1 0 0.137126 -1.366807 -1.802186 17 6 0 -0.250209 0.698890 -1.042024 18 1 0 0.185486 1.328611 -1.822039 19 6 0 -1.443104 1.159253 -0.276330 20 6 0 -1.472923 -1.120928 -0.249558 21 8 0 -2.153490 0.033517 0.187922 22 8 0 -1.912512 2.249326 0.010740 23 8 0 -1.969140 -2.191304 0.065078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490595 0.000000 3 C 2.520425 2.715127 0.000000 4 C 1.522611 2.520984 1.490223 0.000000 5 H 1.125587 2.127607 3.288909 2.173576 0.000000 6 H 1.123266 2.147768 3.266905 2.175999 1.797408 7 H 2.170596 3.240114 2.119604 1.126068 2.267364 8 H 2.177136 3.310077 2.151133 1.122556 2.879169 9 C 2.502174 1.392495 2.393458 2.886962 3.024450 10 H 3.481313 2.170060 3.395211 3.982794 3.865237 11 C 2.898454 2.395192 1.392660 2.494362 3.522905 12 H 3.995885 3.395378 2.171820 3.474256 4.562889 13 H 3.509901 3.806242 1.102256 2.212239 4.245595 14 H 2.211527 1.102549 3.807603 3.514396 2.586730 15 C 2.713325 2.164574 2.918953 3.110410 3.780601 16 H 2.663942 2.408760 3.632660 3.381611 3.645746 17 C 3.072778 2.915149 2.164000 2.732419 4.180515 18 H 3.320516 3.613920 2.411768 2.675529 4.394757 19 C 4.302331 3.773943 2.820981 3.893120 5.353775 20 C 3.887894 2.835499 3.760035 4.324648 4.844428 21 O 4.668978 3.725874 3.705187 4.678208 5.663821 22 O 5.287637 4.845936 3.360221 4.614936 6.299918 23 O 4.619367 3.375358 4.828647 5.309752 5.436752 6 7 8 9 10 6 H 0.000000 7 H 2.921355 0.000000 8 H 2.284190 1.802396 0.000000 9 C 3.382808 3.445731 3.842441 0.000000 10 H 4.303793 4.473375 4.941082 1.100684 0.000000 11 C 3.817387 2.968113 3.394026 1.397192 2.172232 12 H 4.913008 3.811256 4.310447 2.172157 2.510085 13 H 4.141811 2.609162 2.488293 3.393459 4.306908 14 H 2.504423 4.197294 4.197722 2.163062 2.499474 15 C 2.664280 4.201474 3.303556 2.704826 3.372241 16 H 2.190623 4.449040 3.405168 3.381282 4.051325 17 C 3.186492 3.802512 2.745738 3.051633 3.869705 18 H 3.256208 3.689648 2.257077 3.900862 4.824291 19 C 4.578704 4.839850 4.054952 3.405291 3.914858 20 C 4.000918 5.343212 4.678805 2.884540 3.072961 21 O 4.931331 5.643986 5.004550 3.317705 3.466635 22 O 5.631399 5.428046 4.721797 4.278393 4.723082 23 O 4.696105 6.279400 5.735913 3.451315 3.291525 11 12 13 14 15 11 C 0.000000 12 H 1.100564 0.000000 13 H 2.165191 2.505559 0.000000 14 H 3.393557 4.304044 4.890157 0.000000 15 C 3.045085 3.854229 3.668613 2.568297 0.000000 16 H 3.901750 4.815614 4.417497 2.500413 1.092948 17 C 2.707834 3.374277 2.561428 3.671086 1.408919 18 H 3.387496 4.064402 2.506405 4.402711 2.234053 19 C 2.886804 3.070143 2.942188 4.473987 2.331343 20 C 3.380828 3.871651 4.448905 2.975001 1.490832 21 O 3.300455 3.430519 4.095235 4.133554 2.362084 22 O 3.463788 3.306746 3.089596 5.616410 3.540350 23 O 4.244264 4.664119 5.587818 3.128713 2.505488 16 17 18 19 20 16 H 0.000000 17 C 2.234946 0.000000 18 H 2.695925 1.093070 0.000000 19 C 3.347588 1.490376 2.251712 0.000000 20 C 2.250194 2.331260 3.350113 2.280533 0.000000 21 O 3.341910 2.361772 3.344850 1.409773 1.409717 22 O 4.534770 2.505078 2.934006 1.221070 3.408754 23 O 2.933058 3.540286 4.537998 3.408740 1.221038 21 22 23 21 O 0.000000 22 O 2.235905 0.000000 23 O 2.235823 4.441324 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391610 -0.748843 -0.537374 2 6 0 1.311123 -1.360967 0.287080 3 6 0 1.294449 1.353962 0.315261 4 6 0 2.406247 0.772933 -0.489149 5 1 0 3.378318 -1.144342 -0.167328 6 1 0 2.297024 -1.093646 -1.602217 7 1 0 3.373012 1.118650 -0.026684 8 1 0 2.384131 1.187802 -1.531995 9 6 0 0.846227 -0.715945 1.430260 10 1 0 0.350938 -1.285091 2.231675 11 6 0 0.831978 0.681112 1.443487 12 1 0 0.319573 1.224718 2.251679 13 1 0 1.137059 2.440687 0.219202 14 1 0 1.171616 -2.449173 0.177710 15 6 0 -0.276143 -0.705637 -1.030688 16 1 0 0.131764 -1.350494 -1.813188 17 6 0 -0.271350 0.703273 -1.029273 18 1 0 0.149463 1.345367 -1.807369 19 6 0 -1.461737 1.142651 -0.247516 20 6 0 -1.465522 -1.137874 -0.242570 21 8 0 -2.154729 0.004493 0.212724 22 8 0 -1.940571 2.224501 0.054692 23 8 0 -1.946474 -2.216803 0.066509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563118 0.8603247 0.6522999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7230370404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514101032443E-01 A.U. after 14 cycles Convg = 0.4781D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172655 -0.000427338 -0.000768704 2 6 0.000277132 -0.000017095 -0.000093527 3 6 0.000059702 0.000238322 -0.000052256 4 6 0.000015721 0.000022689 -0.000168133 5 1 -0.000224272 0.000375787 0.000784676 6 1 0.000421412 -0.000099634 -0.000054895 7 1 0.000046656 0.000005546 -0.000062946 8 1 0.000104700 -0.000008098 0.000097465 9 6 0.000069075 -0.000417527 -0.000108356 10 1 0.000073446 0.000104295 0.000203848 11 6 -0.000125516 0.000212053 -0.000064977 12 1 0.000090982 -0.000033197 0.000165164 13 1 0.000010172 0.000057909 -0.000097066 14 1 0.000033504 0.000082911 -0.000292176 15 6 -0.001910460 0.000630630 0.000665525 16 1 0.000264353 -0.000123624 0.000373462 17 6 -0.001348541 -0.000651178 0.000305472 18 1 0.000373102 0.000044671 0.000553503 19 6 -0.000014019 -0.000180749 0.000048847 20 6 -0.000117645 0.000194562 -0.000283993 21 8 0.001155774 -0.000012193 -0.000378588 22 8 0.000442637 -0.001160923 -0.000376121 23 8 0.000474740 0.001162181 -0.000396226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910460 RMS 0.000466655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001315043 RMS 0.000180786 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 6 7 8 9 10 12 13 14 15 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03794 0.00043 0.00271 0.00570 0.00920 Eigenvalues --- 0.01024 0.01147 0.01675 0.01722 0.02023 Eigenvalues --- 0.02256 0.02420 0.02669 0.02795 0.02829 Eigenvalues --- 0.03107 0.03284 0.03766 0.03996 0.04134 Eigenvalues --- 0.04822 0.05004 0.05048 0.06259 0.06429 Eigenvalues --- 0.06548 0.07181 0.07779 0.08015 0.09043 Eigenvalues --- 0.09146 0.09517 0.09820 0.10997 0.11772 Eigenvalues --- 0.13395 0.13815 0.15759 0.18801 0.21126 Eigenvalues --- 0.22576 0.24733 0.24998 0.25059 0.25848 Eigenvalues --- 0.26495 0.26912 0.27870 0.28034 0.30877 Eigenvalues --- 0.30911 0.31237 0.32408 0.33576 0.33637 Eigenvalues --- 0.34684 0.35103 0.38331 0.42819 0.45444 Eigenvalues --- 0.55750 0.95587 0.99019 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33558 -0.33231 -0.23887 -0.22533 -0.15544 R5 R15 R10 D41 D1 1 -0.14870 -0.13800 -0.13179 0.12915 -0.12460 RFO step: Lambda0=5.575064491D-06 Lambda=-2.25323636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507528 RMS(Int)= 0.00040647 Iteration 2 RMS(Cart)= 0.00030739 RMS(Int)= 0.00020387 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00015 0.00000 -0.00088 -0.00067 2.81615 R2 2.87732 -0.00004 0.00000 0.00096 0.00129 2.87861 R3 2.12705 -0.00006 0.00000 0.00068 0.00068 2.12773 R4 2.12267 0.00006 0.00000 -0.00199 -0.00133 2.12134 R5 5.12744 0.00003 0.00000 0.02900 0.02884 5.15628 R6 5.03412 -0.00004 0.00000 0.01303 0.01283 5.04695 R7 2.63143 0.00001 0.00000 0.00384 0.00391 2.63535 R8 2.08352 -0.00009 0.00000 -0.00050 -0.00057 2.08295 R9 4.09045 0.00012 0.00000 -0.01521 -0.01511 4.07534 R10 4.55190 -0.00008 0.00000 -0.02617 -0.02613 4.52576 R11 2.81611 0.00002 0.00000 0.00094 0.00103 2.81715 R12 2.63175 0.00003 0.00000 0.00361 0.00354 2.63528 R13 2.08296 -0.00004 0.00000 0.00053 0.00056 2.08353 R14 4.08937 0.00009 0.00000 -0.01215 -0.01213 4.07724 R15 4.55758 -0.00016 0.00000 -0.02709 -0.02701 4.53058 R16 2.12796 0.00002 0.00000 -0.00004 -0.00004 2.12792 R17 2.12132 -0.00008 0.00000 -0.00078 -0.00056 2.12076 R18 5.16352 0.00003 0.00000 -0.01194 -0.01215 5.15138 R19 5.05602 -0.00012 0.00000 -0.01930 -0.01939 5.03663 R20 5.03476 0.00016 0.00000 0.11747 0.11720 5.15196 R21 5.18869 0.00009 0.00000 -0.04426 -0.04449 5.14420 R22 2.07999 0.00006 0.00000 0.00015 0.00015 2.08014 R23 2.64031 0.00009 0.00000 -0.00113 -0.00117 2.63914 R24 5.11138 0.00010 0.00000 -0.00073 -0.00065 5.11074 R25 2.07976 0.00006 0.00000 0.00041 0.00041 2.08017 R26 5.11706 0.00005 0.00000 -0.00281 -0.00267 5.11440 R27 4.84040 0.00012 0.00000 -0.00797 -0.00801 4.83239 R28 4.85338 0.00004 0.00000 -0.02438 -0.02419 4.82919 R29 2.06537 -0.00003 0.00000 -0.00020 -0.00012 2.06525 R30 2.66247 -0.00064 0.00000 0.00075 0.00039 2.66286 R31 2.81726 -0.00132 0.00000 -0.00713 -0.00717 2.81010 R32 2.06560 -0.00005 0.00000 -0.00013 -0.00012 2.06548 R33 2.81640 -0.00125 0.00000 -0.00615 -0.00616 2.81024 R34 2.66408 -0.00106 0.00000 -0.00381 -0.00374 2.66035 R35 2.30749 -0.00129 0.00000 -0.00220 -0.00220 2.30529 R36 2.66398 -0.00104 0.00000 -0.00380 -0.00374 2.66024 R37 2.30743 -0.00131 0.00000 -0.00218 -0.00218 2.30524 A1 1.98219 0.00004 0.00000 -0.00029 -0.00106 1.98112 A2 1.88526 -0.00006 0.00000 -0.01022 -0.00924 1.87602 A3 1.91478 0.00003 0.00000 0.00669 0.00669 1.92147 A4 1.90958 0.00001 0.00000 -0.00497 -0.00565 1.90393 A5 1.91520 -0.00002 0.00000 0.00401 0.00445 1.91965 A6 1.57009 -0.00003 0.00000 -0.01933 -0.01949 1.55061 A7 1.82249 -0.00002 0.00000 -0.02739 -0.02753 1.79496 A8 1.85211 -0.00001 0.00000 0.00487 0.00484 1.85695 A9 2.75783 0.00000 0.00000 0.00092 -0.00145 2.75638 A10 2.53524 0.00002 0.00000 0.04073 0.04059 2.57583 A11 0.93382 0.00007 0.00000 0.04027 0.04064 0.97445 A12 2.10117 0.00001 0.00000 -0.00995 -0.01006 2.09111 A13 2.02881 -0.00001 0.00000 -0.00112 -0.00105 2.02776 A14 2.09022 0.00001 0.00000 0.00433 0.00423 2.09445 A15 2.15357 -0.00001 0.00000 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0.00000 0.00605 0.00604 -0.00216 D126 0.41623 -0.00001 0.00000 0.01550 0.01547 0.43170 D127 2.22044 -0.00005 0.00000 -0.00095 -0.00104 2.21940 D128 -1.41844 -0.00003 0.00000 0.00294 0.00287 -1.41557 D129 -0.01575 -0.00005 0.00000 0.01539 0.01537 -0.00038 D130 0.49519 -0.00005 0.00000 0.01451 0.01451 0.50970 D131 0.88162 -0.00006 0.00000 0.01993 0.01987 0.90149 D132 -0.45687 -0.00004 0.00000 0.01183 0.01185 -0.44502 D133 -0.03244 -0.00004 0.00000 0.02128 0.02128 -0.01116 D134 1.77177 -0.00009 0.00000 0.00484 0.00476 1.77654 D135 -1.86711 -0.00006 0.00000 0.00873 0.00867 -1.85843 D136 -1.79770 0.00005 0.00000 0.01908 0.01910 -1.77860 D137 -1.28676 0.00004 0.00000 0.01820 0.01824 -1.26852 D138 -0.90033 0.00004 0.00000 0.02363 0.02360 -0.87673 D139 -2.23882 0.00005 0.00000 0.01552 0.01558 -2.22324 D140 -1.81439 0.00006 0.00000 0.02497 0.02501 -1.78938 D141 -0.01018 0.00001 0.00000 0.00853 0.00850 -0.00168 D142 2.63413 0.00003 0.00000 0.01242 0.01241 2.64653 D143 1.84559 0.00003 0.00000 0.01216 0.01222 1.85781 D144 2.35652 0.00003 0.00000 0.01127 0.01136 2.36788 D145 2.74296 0.00002 0.00000 0.01670 0.01672 2.75968 D146 1.40447 0.00003 0.00000 0.00860 0.00870 1.41317 D147 1.82889 0.00004 0.00000 0.01805 0.01813 1.84702 D148 -2.65008 -0.00001 0.00000 0.00161 0.00162 -2.64846 D149 -0.00577 0.00001 0.00000 0.00549 0.00553 -0.00025 D150 1.88328 -0.00007 0.00000 -0.00724 -0.00716 1.87612 D151 -1.26843 -0.00003 0.00000 -0.00568 -0.00558 -1.27401 D152 1.95639 -0.00003 0.00000 -0.01118 -0.01111 1.94528 D153 -1.19532 0.00001 0.00000 -0.00962 -0.00953 -1.20486 D154 2.42587 -0.00006 0.00000 -0.01119 -0.01159 2.41427 D155 -0.72584 -0.00002 0.00000 -0.00963 -0.01002 -0.73586 D156 1.52940 0.00000 0.00000 -0.01488 -0.01480 1.51460 D157 -1.62231 0.00004 0.00000 -0.01332 -0.01322 -1.63553 D158 2.36203 -0.00004 0.00000 -0.00975 -0.00974 2.35228 D159 -0.78969 0.00000 0.00000 -0.00819 -0.00817 -0.79785 D160 -2.67096 -0.00011 0.00000 -0.01895 -0.01892 -2.68987 D161 0.46052 -0.00006 0.00000 -0.01739 -0.01734 0.44318 D162 0.00371 -0.00007 0.00000 -0.01283 -0.01283 -0.00912 D163 3.13519 -0.00003 0.00000 -0.01127 -0.01125 3.12393 D164 -1.94664 -0.00006 0.00000 0.00173 0.00173 -1.94490 D165 1.20355 -0.00004 0.00000 0.00049 0.00050 1.20404 D166 -1.88864 -0.00002 0.00000 0.00718 0.00722 -1.88142 D167 1.26154 0.00000 0.00000 0.00594 0.00598 1.26753 D168 -2.42496 0.00003 0.00000 0.00474 0.00488 -2.42008 D169 0.72523 0.00005 0.00000 0.00350 0.00364 0.72887 D170 -1.51171 -0.00006 0.00000 -0.00004 -0.00007 -1.51177 D171 1.63848 -0.00005 0.00000 -0.00128 -0.00131 1.63717 D172 -2.34981 -0.00005 0.00000 -0.00043 -0.00043 -2.35024 D173 0.80038 -0.00003 0.00000 -0.00167 -0.00167 0.79870 D174 0.00605 0.00004 0.00000 0.00353 0.00348 0.00953 D175 -3.12695 0.00006 0.00000 0.00230 0.00224 -3.12470 D176 2.68326 0.00008 0.00000 0.00835 0.00831 2.69156 D177 -0.44974 0.00009 0.00000 0.00712 0.00707 -0.44267 D178 -0.00370 -0.00009 0.00000 -0.01160 -0.01155 -0.01525 D179 3.13109 -0.00010 0.00000 -0.01062 -0.01057 3.12052 D180 0.00010 0.00010 0.00000 0.01503 0.01500 0.01510 D181 -3.13349 0.00006 0.00000 0.01379 0.01376 -3.11973 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.132422 0.001800 NO RMS Displacement 0.015077 0.001200 NO Predicted change in Energy=-1.379536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399659 -0.784430 -0.496410 2 6 0 1.284030 -1.369775 0.299555 3 6 0 1.310153 1.343309 0.305226 4 6 0 2.414631 0.738787 -0.492944 5 1 0 3.364346 -1.163121 -0.056265 6 1 0 2.361761 -1.165388 -1.551676 7 1 0 3.386548 1.096583 -0.050966 8 1 0 2.384084 1.124188 -1.546509 9 6 0 0.823819 -0.709265 1.438302 10 1 0 0.314791 -1.262218 2.242551 11 6 0 0.836620 0.687244 1.441036 12 1 0 0.337790 1.246827 2.247109 13 1 0 1.171499 2.432031 0.199922 14 1 0 1.125740 -2.455096 0.190103 15 6 0 -0.274333 -0.701835 -1.033184 16 1 0 0.142371 -1.352983 -1.805683 17 6 0 -0.256820 0.707181 -1.034588 18 1 0 0.177234 1.346389 -1.807683 19 6 0 -1.446089 1.157337 -0.263546 20 6 0 -1.474236 -1.120397 -0.260964 21 8 0 -2.148321 0.027459 0.197031 22 8 0 -1.918056 2.242889 0.031405 23 8 0 -1.973366 -2.193222 0.035727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490241 0.000000 3 C 2.521293 2.713217 0.000000 4 C 1.523294 2.520386 1.490770 0.000000 5 H 1.125947 2.120620 3.260764 2.170231 0.000000 6 H 1.122564 2.151821 3.293558 2.179355 1.800398 7 H 2.170387 3.259811 2.121123 1.126049 2.259819 8 H 2.178480 3.292101 2.151805 1.122260 2.900608 9 C 2.496404 1.394566 2.394461 2.890890 2.982280 10 H 3.475178 2.173989 3.395990 3.987014 3.820231 11 C 2.891818 2.394678 1.394532 2.496608 3.472054 12 H 3.988008 3.396314 2.173870 3.475524 4.502602 13 H 3.512673 3.804776 1.102555 2.211903 4.218925 14 H 2.210270 1.102250 3.804621 3.511221 2.596392 15 C 2.728585 2.156579 2.912825 3.098027 3.795674 16 H 2.670729 2.394931 3.617961 3.355883 3.671189 17 C 3.093771 2.909967 2.157584 2.725991 4.191419 18 H 3.346491 3.611509 2.397477 2.665270 4.418460 19 C 4.314448 3.762569 2.820453 3.890111 5.344883 20 C 3.895557 2.825668 3.760750 4.316672 4.843098 21 O 4.671632 3.707264 3.701920 4.669323 5.645453 22 O 5.299614 4.834936 3.362373 4.616215 6.285886 23 O 4.625064 3.370208 4.833341 5.303837 5.436980 6 7 8 9 10 6 H 0.000000 7 H 2.901522 0.000000 8 H 2.289691 1.800652 0.000000 9 C 3.393122 3.470819 3.834720 0.000000 10 H 4.312264 4.501094 4.932939 1.100764 0.000000 11 C 3.835964 2.982576 3.392786 1.396571 2.171435 12 H 4.934167 3.820818 4.312065 2.171794 2.509154 13 H 4.174474 2.598616 2.496164 3.394438 4.307407 14 H 2.494972 4.217083 4.172592 2.167275 2.508613 15 C 2.726299 4.195367 3.265738 2.704485 3.375135 16 H 2.241741 4.427650 3.350944 3.376712 4.052921 17 C 3.260500 3.793848 2.722193 3.047834 3.865865 18 H 3.338671 3.667173 2.233333 3.896178 4.819558 19 C 4.642634 4.837692 4.039470 3.396024 3.903263 20 C 4.047571 5.346617 4.645151 2.887489 3.080311 21 O 4.982138 5.642633 4.978498 3.304109 3.451715 22 O 5.695554 5.427673 4.716961 4.267605 4.707499 23 O 4.729654 6.289596 5.700532 3.463177 3.312478 11 12 13 14 15 11 C 0.000000 12 H 1.100781 0.000000 13 H 2.167208 2.508138 0.000000 14 H 3.394513 4.307711 4.887350 0.000000 15 C 3.047215 3.864233 3.664982 2.555496 0.000000 16 H 3.896883 4.818955 4.405438 2.482907 1.092882 17 C 2.706423 3.378509 2.557190 3.662149 1.409125 18 H 3.379858 4.059191 2.489510 4.397965 2.235840 19 C 2.887447 3.081172 2.948121 4.457552 2.328491 20 C 3.391817 3.895846 4.453321 2.957153 1.487039 21 O 3.300415 3.445348 4.099168 4.108844 2.357356 22 O 3.463428 3.315166 3.099923 5.600084 3.536464 23 O 4.262395 4.697403 5.595544 3.113980 2.500705 16 17 18 19 20 16 H 0.000000 17 C 2.235669 0.000000 18 H 2.699598 1.093007 0.000000 19 C 3.347103 1.487113 2.248394 0.000000 20 C 2.248037 2.328226 3.347346 2.277909 0.000000 21 O 3.341220 2.357262 3.341655 1.407794 1.407737 22 O 4.533272 2.500889 2.928514 1.219907 3.405019 23 O 2.927992 3.536162 4.533441 3.404972 1.219882 21 22 23 21 O 0.000000 22 O 2.233514 0.000000 23 O 2.233395 4.436459 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401681 -0.759554 -0.515323 2 6 0 1.300080 -1.357559 0.290704 3 6 0 1.296716 1.355645 0.298251 4 6 0 2.400101 0.763733 -0.510806 5 1 0 3.374560 -1.128012 -0.084622 6 1 0 2.357942 -1.140185 -1.570480 7 1 0 3.372208 1.131795 -0.077765 8 1 0 2.355385 1.149495 -1.563734 9 6 0 0.843510 -0.702876 1.434272 10 1 0 0.348171 -1.261887 2.242868 11 6 0 0.841132 0.693688 1.437978 12 1 0 0.343894 1.247256 2.249173 13 1 0 1.145227 2.442862 0.195116 14 1 0 1.152586 -2.444464 0.181906 15 6 0 -0.278014 -0.705729 -1.026706 16 1 0 0.138420 -1.351774 -1.803623 17 6 0 -0.275857 0.703394 -1.027173 18 1 0 0.143871 1.347818 -1.803839 19 6 0 -1.462601 1.140043 -0.244560 20 6 0 -1.465922 -1.137863 -0.243494 21 8 0 -2.148097 0.002269 0.221757 22 8 0 -1.943544 2.220189 0.055694 23 8 0 -1.950511 -2.216264 0.057066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587470 0.8604391 0.6524838 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8725180295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514958848762E-01 A.U. after 14 cycles Convg = 0.5657D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161411 0.000365644 -0.000254531 2 6 -0.000804932 0.000220483 -0.000334050 3 6 -0.000602740 -0.000387218 -0.000639198 4 6 0.000059512 -0.000127379 -0.000011605 5 1 0.000086828 0.000003906 0.000073820 6 1 -0.000096563 0.000126234 0.000053673 7 1 0.000007745 -0.000029584 0.000033547 8 1 -0.000019558 0.000024273 -0.000098213 9 6 -0.000200825 0.000713245 0.000121033 10 1 0.000133499 -0.000018530 -0.000105104 11 6 -0.000027942 -0.000677965 0.000040055 12 1 0.000131940 -0.000037275 -0.000103490 13 1 -0.000002415 -0.000132121 0.000076613 14 1 -0.000106125 -0.000122749 0.000162640 15 6 0.002671374 -0.001151671 -0.000217731 16 1 -0.000062545 0.000133794 -0.000415931 17 6 0.002402458 0.001348211 -0.000142702 18 1 -0.000121594 -0.000194304 -0.000308994 19 6 0.000012915 0.000065326 0.000079530 20 6 -0.000086432 -0.000131817 0.000135775 21 8 -0.001906625 0.000038070 0.000899430 22 8 -0.000792204 0.001692513 0.000456210 23 8 -0.000837184 -0.001721085 0.000499224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671374 RMS 0.000678485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002210044 RMS 0.000283125 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 3 4 5 6 7 8 9 10 12 13 14 15 16 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03683 0.00064 0.00276 0.00513 0.00907 Eigenvalues --- 0.00991 0.01127 0.01648 0.01710 0.01945 Eigenvalues --- 0.02229 0.02387 0.02663 0.02791 0.02832 Eigenvalues --- 0.03109 0.03266 0.03760 0.03982 0.04125 Eigenvalues --- 0.04817 0.04970 0.05038 0.06274 0.06424 Eigenvalues --- 0.06555 0.07180 0.07767 0.07969 0.09127 Eigenvalues --- 0.09235 0.09356 0.09722 0.10620 0.11714 Eigenvalues --- 0.13370 0.13815 0.15735 0.18742 0.21145 Eigenvalues --- 0.22633 0.24747 0.24998 0.25067 0.25829 Eigenvalues --- 0.26478 0.26922 0.27907 0.28095 0.30878 Eigenvalues --- 0.30913 0.31233 0.32449 0.33576 0.33640 Eigenvalues --- 0.34596 0.35136 0.38243 0.42818 0.45961 Eigenvalues --- 0.55989 0.95587 0.99495 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34207 -0.33769 -0.24402 -0.23075 -0.15749 R18 R10 R5 D41 D1 1 -0.15559 -0.14850 -0.14568 0.13129 -0.12992 RFO step: Lambda0=3.200837008D-05 Lambda=-4.75174530D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157441 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81615 0.00024 0.00000 0.00087 0.00088 2.81703 R2 2.87861 -0.00017 0.00000 -0.00083 -0.00083 2.87778 R3 2.12773 0.00010 0.00000 0.00046 0.00046 2.12819 R4 2.12134 -0.00009 0.00000 -0.00023 -0.00022 2.12112 R5 5.15628 -0.00007 0.00000 0.00088 0.00087 5.15715 R6 5.04695 0.00006 0.00000 -0.00286 -0.00286 5.04408 R7 2.63535 0.00002 0.00000 -0.00260 -0.00259 2.63275 R8 2.08295 0.00019 0.00000 0.00030 0.00030 2.08325 R9 4.07534 -0.00034 0.00000 0.01025 0.01025 4.08559 R10 4.52576 -0.00003 0.00000 0.00617 0.00617 4.53193 R11 2.81715 -0.00003 0.00000 -0.00045 -0.00045 2.81670 R12 2.63528 0.00009 0.00000 -0.00238 -0.00238 2.63291 R13 2.08353 0.00005 0.00000 -0.00032 -0.00032 2.08320 R14 4.07724 -0.00032 0.00000 0.00862 0.00861 4.08586 R15 4.53058 -0.00006 0.00000 0.00492 0.00492 4.53549 R16 2.12792 0.00001 0.00000 0.00010 0.00010 2.12803 R17 2.12076 0.00004 0.00000 0.00037 0.00037 2.12113 R18 5.15138 -0.00007 0.00000 0.00324 0.00323 5.15461 R19 5.03663 0.00004 0.00000 -0.00092 -0.00092 5.03571 R20 5.15196 -0.00007 0.00000 -0.00904 -0.00904 5.14292 R21 5.14420 -0.00003 0.00000 0.00088 0.00088 5.14508 R22 2.08014 -0.00013 0.00000 -0.00029 -0.00029 2.07986 R23 2.63914 -0.00048 0.00000 0.00081 0.00081 2.63995 R24 5.11074 -0.00014 0.00000 0.00322 0.00322 5.11396 R25 2.08017 -0.00015 0.00000 -0.00037 -0.00037 2.07980 R26 5.11440 -0.00012 0.00000 0.00268 0.00268 5.11708 R27 4.83239 -0.00029 0.00000 0.00607 0.00607 4.83846 R28 4.82919 -0.00020 0.00000 0.00878 0.00878 4.83797 R29 2.06525 0.00015 0.00000 0.00015 0.00015 2.06540 R30 2.66286 0.00097 0.00000 -0.00135 -0.00136 2.66150 R31 2.81010 0.00221 0.00000 0.00470 0.00470 2.81480 R32 2.06548 0.00004 0.00000 -0.00021 -0.00021 2.06527 R33 2.81024 0.00209 0.00000 0.00442 0.00442 2.81466 R34 2.66035 0.00163 0.00000 0.00220 0.00220 2.66254 R35 2.30529 0.00192 0.00000 0.00121 0.00121 2.30650 R36 2.66024 0.00161 0.00000 0.00224 0.00224 2.66248 R37 2.30524 0.00198 0.00000 0.00125 0.00125 2.30649 A1 1.98112 0.00002 0.00000 0.00096 0.00095 1.98207 A2 1.87602 0.00004 0.00000 -0.00025 -0.00024 1.87577 A3 1.92147 -0.00003 0.00000 -0.00019 -0.00018 1.92128 A4 1.90393 -0.00008 0.00000 0.00020 0.00018 1.90411 A5 1.91965 0.00004 0.00000 -0.00083 -0.00083 1.91882 A6 1.55061 0.00012 0.00000 0.00118 0.00118 1.55179 A7 1.79496 0.00011 0.00000 0.00178 0.00178 1.79674 A8 1.85695 0.00002 0.00000 0.00008 0.00010 1.85704 A9 2.75638 -0.00005 0.00000 0.00159 0.00158 2.75795 A10 2.57583 -0.00003 0.00000 -0.00270 -0.00270 2.57314 A11 0.97445 -0.00003 0.00000 -0.00439 -0.00439 0.97006 A12 2.09111 -0.00011 0.00000 0.00177 0.00176 2.09287 A13 2.02776 0.00005 0.00000 0.00081 0.00080 2.02856 A14 2.09445 0.00001 0.00000 -0.00019 -0.00020 2.09426 A15 2.16175 0.00012 0.00000 -0.00260 -0.00260 2.15916 A16 1.42140 0.00002 0.00000 0.00028 0.00028 1.42168 A17 2.09079 -0.00003 0.00000 0.00152 0.00151 2.09230 A18 2.02913 -0.00002 0.00000 0.00021 0.00021 2.02934 A19 2.09398 0.00000 0.00000 -0.00009 -0.00010 2.09388 A20 2.16270 0.00007 0.00000 -0.00216 -0.00216 2.16055 A21 1.42542 0.00001 0.00000 0.00003 0.00003 1.42545 A22 1.98169 -0.00003 0.00000 -0.00008 -0.00008 1.98161 A23 1.90403 -0.00007 0.00000 0.00034 0.00033 1.90437 A24 1.91877 0.00007 0.00000 -0.00003 -0.00003 1.91874 A25 1.54912 0.00010 0.00000 -0.00127 -0.00127 1.54785 A26 1.79116 0.00008 0.00000 -0.00156 -0.00156 1.78960 A27 1.87598 0.00005 0.00000 0.00012 0.00012 1.87610 A28 1.92113 -0.00002 0.00000 0.00015 0.00015 1.92128 A29 1.85756 0.00000 0.00000 -0.00052 -0.00052 1.85704 A30 2.75853 -0.00005 0.00000 0.00194 0.00194 2.76047 A31 2.57875 -0.00001 0.00000 0.00085 0.00085 2.57960 A32 0.97130 -0.00001 0.00000 -0.00101 -0.00101 0.97029 A33 2.10747 -0.00006 0.00000 -0.00020 -0.00019 2.10728 A34 2.06256 0.00006 0.00000 0.00051 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3.12052 0.00008 0.00000 0.00283 0.00283 3.12335 D180 0.01510 -0.00011 0.00000 -0.00511 -0.00511 0.00999 D181 -3.11973 -0.00008 0.00000 -0.00326 -0.00325 -3.12298 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.010444 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-7.771794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399764 -0.783689 -0.497091 2 6 0 1.287128 -1.370482 0.302858 3 6 0 1.312741 1.343457 0.307504 4 6 0 2.415846 0.739072 -0.492225 5 1 0 3.366336 -1.163774 -0.061678 6 1 0 2.357012 -1.162689 -1.552753 7 1 0 3.388548 1.096123 -0.051233 8 1 0 2.384654 1.125508 -1.545601 9 6 0 0.824343 -0.709573 1.438647 10 1 0 0.314193 -1.262055 2.242300 11 6 0 0.837025 0.687367 1.440843 12 1 0 0.336406 1.246484 2.245860 13 1 0 1.173292 2.431890 0.202053 14 1 0 1.128516 -2.455967 0.193908 15 6 0 -0.274627 -0.701848 -1.034341 16 1 0 0.144026 -1.353694 -1.805311 17 6 0 -0.256879 0.706446 -1.036135 18 1 0 0.179340 1.345355 -1.808100 19 6 0 -1.447885 1.157703 -0.263904 20 6 0 -1.476526 -1.120828 -0.260660 21 8 0 -2.153848 0.027760 0.194359 22 8 0 -1.919782 2.243981 0.031139 23 8 0 -1.975768 -2.194055 0.037108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490706 0.000000 3 C 2.520664 2.714064 0.000000 4 C 1.522855 2.521187 1.490533 0.000000 5 H 1.126192 2.121018 3.261863 2.170167 0.000000 6 H 1.122448 2.152004 3.291174 2.178274 1.800566 7 H 2.170294 3.259676 2.121048 1.126103 2.260030 8 H 2.178219 3.294136 2.151859 1.122456 2.899403 9 C 2.496903 1.393193 2.394358 2.891318 2.986469 10 H 3.476018 2.172508 3.395471 3.987365 3.825382 11 C 2.891669 2.394232 1.393275 2.496418 3.475875 12 H 3.987836 3.395238 2.172523 3.475435 4.507167 13 H 3.511835 3.805411 1.102385 2.211695 4.219928 14 H 2.211349 1.102409 3.805584 3.512304 2.596714 15 C 2.729048 2.162002 2.916086 3.099805 3.796848 16 H 2.669213 2.398196 3.620015 3.356342 3.668733 17 C 3.093352 2.913845 2.162142 2.727703 4.192252 18 H 3.343929 3.613739 2.400080 2.664783 4.416181 19 C 4.315992 3.767391 2.825255 3.893045 5.348539 20 C 3.898100 2.831548 3.765039 4.320117 4.847138 21 O 4.676744 3.715800 3.709595 4.675411 5.653117 22 O 5.301348 4.839674 3.366976 4.619127 6.290028 23 O 4.628151 3.375706 4.837499 5.307514 5.441444 6 7 8 9 10 6 H 0.000000 7 H 2.901871 0.000000 8 H 2.288375 1.800501 0.000000 9 C 3.391587 3.472092 3.835079 0.000000 10 H 4.311079 4.502550 4.933098 1.100612 0.000000 11 C 3.833364 2.983897 3.392045 1.397000 2.171620 12 H 4.931169 3.822933 4.311048 2.171597 2.508640 13 H 4.171514 2.599190 2.495662 3.394071 4.306493 14 H 2.496517 4.217248 4.175014 2.166054 2.506882 15 C 2.721516 4.197386 3.266863 2.706190 3.375931 16 H 2.235526 4.427789 3.351762 3.376535 4.052223 17 C 3.254687 3.796185 2.722657 3.049377 3.866427 18 H 3.331327 3.667113 2.231736 3.896169 4.818975 19 C 4.639245 4.841498 4.041304 3.398297 3.903999 20 C 4.045648 5.350484 4.648205 2.889771 3.080816 21 O 4.981709 5.649767 4.983022 3.310821 3.456719 22 O 5.692546 5.431642 4.718608 4.270221 4.708733 23 O 4.729097 6.293565 5.704187 3.465346 3.312917 11 12 13 14 15 11 C 0.000000 12 H 1.100584 0.000000 13 H 2.165879 2.506534 0.000000 14 H 3.394167 4.306518 4.888069 0.000000 15 C 3.048315 3.863816 3.666804 2.560144 0.000000 16 H 3.896626 4.817668 4.406761 2.486183 1.092964 17 C 2.707842 3.378627 2.560401 3.665131 1.408408 18 H 3.379516 4.058207 2.491830 4.399889 2.235136 19 C 2.889323 3.080664 2.951480 4.461620 2.329815 20 C 3.393700 3.895322 4.456169 2.962343 1.489526 21 O 3.306678 3.448957 4.104845 4.116165 2.360827 22 O 3.465587 3.315173 3.103486 5.604296 3.538318 23 O 4.264372 4.697025 5.598495 3.119258 2.503710 16 17 18 19 20 16 H 0.000000 17 C 2.235293 0.000000 18 H 2.699282 1.092896 0.000000 19 C 3.349214 1.489453 2.251137 0.000000 20 C 2.250858 2.329771 3.349406 2.278714 0.000000 21 O 3.344746 2.360767 3.345096 1.408958 1.408922 22 O 4.535981 2.503664 2.932004 1.220548 3.406400 23 O 2.931594 3.538268 4.536156 3.406399 1.220543 21 22 23 21 O 0.000000 22 O 2.234516 0.000000 23 O 2.234480 4.438393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401908 -0.759267 -0.517243 2 6 0 1.303470 -1.358740 0.292862 3 6 0 1.300345 1.355311 0.300598 4 6 0 2.401887 0.763573 -0.510660 5 1 0 3.376687 -1.129559 -0.091804 6 1 0 2.352808 -1.137508 -1.572901 7 1 0 3.375034 1.130433 -0.078795 8 1 0 2.356251 1.150843 -1.563203 9 6 0 0.844884 -0.704062 1.433950 10 1 0 0.348542 -1.262834 2.241888 11 6 0 0.842771 0.692931 1.437741 12 1 0 0.344184 1.245794 2.248320 13 1 0 1.148332 2.442320 0.197861 14 1 0 1.155316 -2.445725 0.184136 15 6 0 -0.278350 -0.705217 -1.028124 16 1 0 0.139597 -1.351712 -1.803968 17 6 0 -0.275556 0.703188 -1.028359 18 1 0 0.146257 1.347561 -1.803780 19 6 0 -1.463636 1.140905 -0.243923 20 6 0 -1.468079 -1.137805 -0.243204 21 8 0 -2.153040 0.003014 0.219853 22 8 0 -1.944105 2.221778 0.057074 23 8 0 -1.952963 -2.216606 0.058127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579368 0.8587582 0.6514437 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6778625215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515023727688E-01 A.U. after 12 cycles Convg = 0.8163D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019291 -0.000130351 -0.000000815 2 6 0.000123163 -0.000031835 -0.000040600 3 6 0.000081005 -0.000015836 0.000073366 4 6 -0.000041633 0.000050913 -0.000119722 5 1 -0.000065057 0.000043961 0.000037889 6 1 -0.000054711 -0.000001079 -0.000006251 7 1 -0.000028981 -0.000032795 0.000068823 8 1 -0.000018812 0.000000977 -0.000012338 9 6 0.000001203 -0.000159552 -0.000050858 10 1 -0.000012519 -0.000023184 -0.000003495 11 6 0.000038232 0.000196287 -0.000089210 12 1 -0.000020991 0.000029756 0.000013397 13 1 -0.000000750 -0.000016537 -0.000000005 14 1 -0.000012127 0.000031858 0.000045400 15 6 0.000027613 -0.000118699 0.000231708 16 1 -0.000059009 0.000067534 -0.000028996 17 6 -0.000166646 0.000155081 0.000349085 18 1 -0.000060706 -0.000032786 -0.000024123 19 6 -0.000010017 0.000043809 -0.000173278 20 6 0.000014434 -0.000066623 -0.000127127 21 8 0.000241161 -0.000007779 -0.000175314 22 8 0.000014288 0.000136871 0.000015057 23 8 0.000030150 -0.000119991 0.000017404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349085 RMS 0.000093140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208275 RMS 0.000034284 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 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03551 0.00038 0.00141 0.00524 0.00841 Eigenvalues --- 0.00957 0.01068 0.01639 0.01711 0.01848 Eigenvalues --- 0.02192 0.02338 0.02653 0.02790 0.02824 Eigenvalues --- 0.03097 0.03235 0.03759 0.03977 0.04123 Eigenvalues --- 0.04807 0.04885 0.05031 0.06270 0.06406 Eigenvalues --- 0.06558 0.07189 0.07773 0.07957 0.09134 Eigenvalues --- 0.09257 0.09364 0.09733 0.10640 0.11735 Eigenvalues --- 0.13375 0.13805 0.15763 0.18771 0.21205 Eigenvalues --- 0.22631 0.24751 0.24997 0.25093 0.25848 Eigenvalues --- 0.26497 0.26937 0.27926 0.28113 0.30878 Eigenvalues --- 0.30915 0.31235 0.32451 0.33576 0.33645 Eigenvalues --- 0.34633 0.35248 0.38251 0.42817 0.46412 Eigenvalues --- 0.56075 0.95587 0.99687 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34776 -0.32416 -0.25903 -0.22728 -0.16424 R18 R10 D41 D1 D53 1 -0.14462 -0.14266 0.13835 -0.13566 -0.13429 RFO step: Lambda0=7.638539811D-09 Lambda=-3.39720772D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187448 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 -0.00007 0.00000 -0.00058 -0.00058 2.81644 R2 2.87778 0.00004 0.00000 -0.00007 -0.00007 2.87771 R3 2.12819 -0.00006 0.00000 -0.00053 -0.00053 2.12767 R4 2.12112 0.00000 0.00000 0.00022 0.00023 2.12135 R5 5.15715 -0.00003 0.00000 -0.00720 -0.00721 5.14995 R6 5.04408 -0.00001 0.00000 -0.00357 -0.00357 5.04051 R7 2.63275 -0.00001 0.00000 0.00016 0.00016 2.63292 R8 2.08325 -0.00002 0.00000 -0.00013 -0.00013 2.08312 R9 4.08559 0.00001 0.00000 -0.00151 -0.00151 4.08409 R10 4.53193 0.00001 0.00000 0.00269 0.00269 4.53462 R11 2.81670 -0.00002 0.00000 -0.00025 -0.00025 2.81645 R12 2.63291 -0.00006 0.00000 -0.00002 -0.00002 2.63289 R13 2.08320 0.00000 0.00000 -0.00005 -0.00005 2.08316 R14 4.08586 0.00001 0.00000 -0.00010 -0.00010 4.08576 R15 4.53549 0.00002 0.00000 0.00396 0.00396 4.53946 R16 2.12803 -0.00001 0.00000 -0.00013 -0.00013 2.12790 R17 2.12113 0.00001 0.00000 0.00008 0.00008 2.12122 R18 5.15461 -0.00002 0.00000 -0.00157 -0.00157 5.15304 R19 5.03571 0.00001 0.00000 0.00138 0.00138 5.03709 R20 5.14292 -0.00004 0.00000 -0.01880 -0.01880 5.12412 R21 5.14508 -0.00002 0.00000 0.00055 0.00055 5.14562 R22 2.07986 0.00001 0.00000 0.00012 0.00012 2.07998 R23 2.63995 0.00019 0.00000 0.00030 0.00030 2.64025 R24 5.11396 -0.00002 0.00000 -0.00096 -0.00096 5.11300 R25 2.07980 0.00003 0.00000 0.00018 0.00018 2.07998 R26 5.11708 -0.00002 0.00000 -0.00033 -0.00033 5.11675 R27 4.83846 -0.00001 0.00000 0.00092 0.00092 4.83938 R28 4.83797 -0.00001 0.00000 0.00103 0.00103 4.83900 R29 2.06540 -0.00004 0.00000 -0.00010 -0.00010 2.06530 R30 2.66150 0.00019 0.00000 0.00090 0.00090 2.66240 R31 2.81480 -0.00021 0.00000 -0.00135 -0.00134 2.81345 R32 2.06527 -0.00003 0.00000 -0.00006 -0.00006 2.06521 R33 2.81466 -0.00020 0.00000 -0.00140 -0.00140 2.81326 R34 2.66254 -0.00001 0.00000 -0.00008 -0.00008 2.66247 R35 2.30650 0.00012 0.00000 0.00012 0.00012 2.30662 R36 2.66248 -0.00001 0.00000 -0.00009 -0.00009 2.66239 R37 2.30649 0.00010 0.00000 0.00007 0.00007 2.30656 A1 1.98207 0.00002 0.00000 0.00025 0.00024 1.98231 A2 1.87577 -0.00002 0.00000 0.00104 0.00106 1.87683 A3 1.92128 0.00000 0.00000 -0.00121 -0.00121 1.92007 A4 1.90411 0.00000 0.00000 0.00102 0.00100 1.90511 A5 1.91882 -0.00001 0.00000 -0.00081 -0.00080 1.91802 A6 1.55179 0.00001 0.00000 0.00245 0.00245 1.55423 A7 1.79674 0.00000 0.00000 0.00312 0.00312 1.79986 A8 1.85704 0.00001 0.00000 -0.00025 -0.00024 1.85680 A9 2.75795 -0.00001 0.00000 0.00023 0.00019 2.75814 A10 2.57314 0.00001 0.00000 -0.00506 -0.00507 2.56807 A11 0.97006 0.00000 0.00000 -0.00592 -0.00592 0.96415 A12 2.09287 -0.00001 0.00000 0.00106 0.00106 2.09392 A13 2.02856 0.00003 0.00000 0.00017 0.00017 2.02873 A14 2.09426 -0.00002 0.00000 -0.00084 -0.00084 2.09341 A15 2.15916 -0.00002 0.00000 -0.00021 -0.00021 2.15894 A16 1.42168 0.00002 0.00000 0.00150 0.00151 1.42319 A17 2.09230 -0.00001 0.00000 -0.00010 -0.00010 2.09221 A18 2.02934 0.00002 0.00000 0.00037 0.00038 2.02972 A19 2.09388 -0.00001 0.00000 -0.00023 -0.00023 2.09365 A20 2.16055 0.00000 0.00000 -0.00050 -0.00049 2.16005 A21 1.42545 0.00000 0.00000 0.00126 0.00126 1.42671 A22 1.98161 0.00002 0.00000 0.00023 0.00023 1.98184 A23 1.90437 -0.00001 0.00000 0.00059 0.00059 1.90496 A24 1.91874 0.00000 0.00000 -0.00045 -0.00045 1.91829 A25 1.54785 0.00002 0.00000 -0.00230 -0.00230 1.54555 A26 1.78960 0.00001 0.00000 -0.00349 -0.00349 1.78611 A27 1.87610 -0.00002 0.00000 0.00004 0.00004 1.87614 A28 1.92128 0.00000 0.00000 -0.00049 -0.00049 1.92079 A29 1.85704 0.00001 0.00000 0.00010 0.00010 1.85714 A30 2.76047 -0.00001 0.00000 0.00119 0.00119 2.76166 A31 2.57960 0.00000 0.00000 0.00278 0.00278 2.58237 A32 0.97029 0.00000 0.00000 0.00038 0.00038 0.97067 A33 2.10728 -0.00001 0.00000 -0.00054 -0.00054 2.10674 A34 2.06307 -0.00001 0.00000 0.00032 0.00032 2.06339 A35 2.10020 0.00002 0.00000 0.00014 0.00014 2.10034 A36 2.07198 -0.00001 0.00000 -0.00028 -0.00028 2.07171 A37 1.57306 0.00000 0.00000 0.00016 0.00016 1.57322 A38 2.06315 -0.00001 0.00000 -0.00011 -0.00011 2.06303 A39 2.10722 -0.00001 0.00000 -0.00017 -0.00017 2.10705 A40 2.10020 0.00002 0.00000 0.00023 0.00023 2.10043 A41 1.57274 0.00000 0.00000 -0.00004 -0.00005 1.57269 A42 2.07345 -0.00001 0.00000 -0.00047 -0.00046 2.07298 A43 0.95459 -0.00001 0.00000 0.00107 0.00107 0.95565 A44 0.86046 -0.00001 0.00000 0.00059 0.00059 0.86105 A45 1.58869 0.00000 0.00000 -0.00053 -0.00053 1.58816 A46 2.31863 -0.00001 0.00000 0.00131 0.00131 2.31993 A47 0.88529 -0.00001 0.00000 0.00253 0.00253 0.88782 A48 1.87646 0.00000 0.00000 -0.00009 -0.00009 1.87638 A49 1.74632 0.00000 0.00000 0.00037 0.00037 1.74669 A50 1.34991 -0.00001 0.00000 0.00244 0.00244 1.35235 A51 0.98291 0.00000 0.00000 0.00247 0.00247 0.98538 A52 0.92008 0.00001 0.00000 0.00082 0.00082 0.92091 A53 1.72834 0.00000 0.00000 -0.00147 -0.00147 1.72686 A54 2.55271 -0.00002 0.00000 0.00265 0.00265 2.55536 A55 0.84606 -0.00001 0.00000 -0.00019 -0.00019 0.84587 A56 2.07985 0.00001 0.00000 0.00230 0.00230 2.08215 A57 1.56970 0.00000 0.00000 0.00008 0.00008 1.56977 A58 1.42247 0.00002 0.00000 0.00020 0.00020 1.42267 A59 1.28685 0.00002 0.00000 0.00218 0.00218 1.28903 A60 2.31694 -0.00001 0.00000 -0.00031 -0.00031 2.31663 A61 1.57112 -0.00001 0.00000 0.00028 0.00028 1.57140 A62 2.20263 -0.00002 0.00000 -0.00082 -0.00082 2.20181 A63 2.10332 -0.00002 0.00000 -0.00080 -0.00080 2.10252 A64 1.86721 0.00003 0.00000 0.00029 0.00028 1.86749 A65 0.88487 0.00000 0.00000 -0.00029 -0.00029 0.88458 A66 1.87859 -0.00002 0.00000 0.00020 0.00019 1.87878 A67 1.74065 0.00001 0.00000 -0.00019 -0.00019 1.74046 A68 0.95434 -0.00001 0.00000 0.00011 0.00011 0.95445 A69 0.86083 0.00000 0.00000 0.00014 0.00014 0.86098 A70 1.59485 -0.00002 0.00000 0.00037 0.00037 1.59522 A71 2.31380 0.00001 0.00000 0.00005 0.00005 2.31385 A72 1.34930 -0.00001 0.00000 -0.00008 -0.00008 1.34923 A73 0.98224 0.00001 0.00000 -0.00053 -0.00053 0.98171 A74 1.73794 -0.00003 0.00000 0.00136 0.00136 1.73930 A75 0.91549 0.00001 0.00000 0.00076 0.00076 0.91625 A76 2.54310 0.00000 0.00000 -0.00132 -0.00132 2.54177 A77 0.84562 -0.00001 0.00000 -0.00011 -0.00011 0.84552 A78 1.56768 0.00000 0.00000 -0.00020 -0.00020 1.56748 A79 2.08174 0.00000 0.00000 0.00229 0.00229 2.08403 A80 1.42114 0.00003 0.00000 0.00036 0.00036 1.42150 A81 2.31892 -0.00001 0.00000 0.00005 0.00004 2.31896 A82 1.29187 0.00002 0.00000 0.00256 0.00256 1.29443 A83 1.56255 -0.00001 0.00000 -0.00068 -0.00068 1.56187 A84 2.20246 -0.00002 0.00000 -0.00106 -0.00106 2.20139 A85 1.86733 0.00005 0.00000 0.00046 0.00046 1.86779 A86 2.10397 -0.00003 0.00000 -0.00062 -0.00062 2.10334 A87 1.90320 -0.00014 0.00000 -0.00113 -0.00113 1.90207 A88 2.35199 -0.00001 0.00000 0.00008 0.00008 2.35207 A89 2.02796 0.00015 0.00000 0.00106 0.00106 2.02902 A90 1.90323 -0.00013 0.00000 -0.00104 -0.00104 1.90219 A91 2.35195 -0.00002 0.00000 0.00001 0.00001 2.35196 A92 2.02796 0.00014 0.00000 0.00105 0.00105 2.02900 A93 1.88375 0.00019 0.00000 0.00143 0.00143 1.88518 D1 -0.56081 0.00001 0.00000 0.00579 0.00579 -0.55501 D2 2.96703 0.00001 0.00000 0.00494 0.00494 2.97197 D3 1.54693 0.00001 0.00000 0.00795 0.00794 1.55487 D4 -1.20842 0.00000 0.00000 0.00710 0.00709 -1.20133 D5 -2.72068 0.00001 0.00000 0.00760 0.00760 -2.71308 D6 0.80715 0.00001 0.00000 0.00675 0.00675 0.81390 D7 -0.00370 0.00001 0.00000 -0.00564 -0.00564 -0.00934 D8 2.08831 -0.00001 0.00000 -0.00503 -0.00503 2.08328 D9 -2.16451 -0.00001 0.00000 -0.00482 -0.00482 -2.16934 D10 -0.82788 0.00000 0.00000 -0.00463 -0.00463 -0.83251 D11 -1.15836 0.00000 0.00000 -0.00544 -0.00544 -1.16380 D12 -2.09541 0.00001 0.00000 -0.00784 -0.00784 -2.10325 D13 -0.00340 0.00000 0.00000 -0.00723 -0.00723 -0.01063 D14 2.02696 0.00000 0.00000 -0.00702 -0.00703 2.01993 D15 -2.91959 0.00000 0.00000 -0.00683 -0.00683 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-2.97355 0.00000 0.00000 -0.00045 -0.00045 -2.97400 D72 -0.00071 0.00000 0.00000 -0.00085 -0.00085 -0.00156 D73 -2.16504 0.00001 0.00000 -0.00034 -0.00034 -2.16538 D74 -0.81079 -0.00001 0.00000 -0.00062 -0.00062 -0.81140 D75 2.16205 0.00000 0.00000 -0.00101 -0.00101 2.16104 D76 -0.00228 0.00000 0.00000 -0.00050 -0.00050 -0.00278 D77 -2.49937 0.00001 0.00000 0.00042 0.00042 -2.49895 D78 -2.36032 0.00001 0.00000 -0.00047 -0.00048 -2.36080 D79 -1.38438 0.00001 0.00000 0.00062 0.00062 -1.38376 D80 -1.78005 -0.00001 0.00000 0.00134 0.00134 -1.77871 D81 2.19032 0.00001 0.00000 0.00114 0.00114 2.19146 D82 0.31955 -0.00002 0.00000 0.00087 0.00087 0.32042 D83 1.59787 -0.00001 0.00000 0.00025 0.00025 1.59812 D84 1.73692 -0.00001 0.00000 -0.00065 -0.00065 1.73627 D85 2.71286 -0.00001 0.00000 0.00045 0.00045 2.71330 D86 2.31719 -0.00003 0.00000 0.00117 0.00117 2.31836 D87 0.00438 -0.00001 0.00000 0.00097 0.00097 0.00534 D88 -1.86640 -0.00004 0.00000 0.00070 0.00070 -1.86570 D89 -1.59812 0.00003 0.00000 0.00038 0.00038 -1.59774 D90 -1.73851 0.00002 0.00000 -0.00048 -0.00048 -1.73899 D91 -2.71394 0.00001 0.00000 0.00022 0.00022 -2.71372 D92 0.00437 -0.00001 0.00000 0.00097 0.00097 0.00534 D93 -2.30765 0.00002 0.00000 0.00128 0.00128 -2.30637 D94 1.87565 0.00004 0.00000 0.00145 0.00145 1.87710 D95 2.49877 0.00001 0.00000 0.00032 0.00032 2.49909 D96 2.35838 0.00000 0.00000 -0.00054 -0.00054 2.35784 D97 1.38295 -0.00001 0.00000 0.00016 0.00016 1.38311 D98 -2.18193 -0.00002 0.00000 0.00090 0.00090 -2.18102 D99 1.78923 0.00000 0.00000 0.00122 0.00122 1.79045 D100 -0.31065 0.00002 0.00000 0.00138 0.00138 -0.30926 D101 -0.51270 0.00001 0.00000 -0.00180 -0.00180 -0.51450 D102 -0.00267 0.00000 0.00000 -0.00148 -0.00148 -0.00415 D103 0.38887 0.00001 0.00000 -0.00174 -0.00174 0.38713 D104 -0.95671 0.00002 0.00000 -0.00158 -0.00158 -0.95828 D105 -0.52393 0.00002 0.00000 -0.00237 -0.00237 -0.52629 D106 1.26214 0.00001 0.00000 0.00076 0.00076 1.26290 D107 -2.36999 -0.00001 0.00000 -0.00187 -0.00187 -2.37186 D108 -0.00570 0.00000 0.00000 -0.00101 -0.00101 -0.00671 D109 0.50433 -0.00001 0.00000 -0.00069 -0.00069 0.50364 D110 0.89587 -0.00001 0.00000 -0.00095 -0.00095 0.89492 D111 -0.44971 0.00000 0.00000 -0.00079 -0.00079 -0.45049 D112 -0.01692 0.00000 0.00000 -0.00158 -0.00158 -0.01850 D113 1.76914 -0.00001 0.00000 0.00155 0.00155 1.77069 D114 -1.86299 -0.00002 0.00000 -0.00108 -0.00108 -1.86407 D115 -0.90516 0.00001 0.00000 -0.00326 -0.00326 -0.90842 D116 -0.39514 0.00000 0.00000 -0.00294 -0.00294 -0.39807 D117 -0.00359 0.00000 0.00000 -0.00321 -0.00320 -0.00680 D118 -1.34917 0.00001 0.00000 -0.00304 -0.00304 -1.35221 D119 -0.91639 0.00001 0.00000 -0.00383 -0.00383 -0.92022 D120 0.86968 0.00001 0.00000 -0.00070 -0.00070 0.86898 D121 -2.76246 -0.00001 0.00000 -0.00333 -0.00333 -2.76579 D122 0.44175 0.00000 0.00000 -0.00072 -0.00072 0.44103 D123 0.95178 -0.00001 0.00000 -0.00040 -0.00040 0.95138 D124 1.34332 -0.00001 0.00000 -0.00067 -0.00067 1.34265 D125 -0.00226 0.00000 0.00000 -0.00050 -0.00050 -0.00276 D126 0.43052 0.00001 0.00000 -0.00129 -0.00129 0.42923 D127 2.21659 0.00000 0.00000 0.00184 0.00184 2.21843 D128 -1.41555 -0.00002 0.00000 -0.00079 -0.00079 -1.41634 D129 -0.00043 0.00001 0.00000 -0.00104 -0.00104 -0.00147 D130 0.50960 0.00000 0.00000 -0.00072 -0.00072 0.50888 D131 0.90114 0.00000 0.00000 -0.00098 -0.00098 0.90016 D132 -0.44443 0.00001 0.00000 -0.00082 -0.00082 -0.44525 D133 -0.01165 0.00001 0.00000 -0.00161 -0.00161 -0.01326 D134 1.77441 0.00000 0.00000 0.00152 0.00152 1.77594 D135 -1.85772 -0.00001 0.00000 -0.00111 -0.00111 -1.85883 D136 -1.77649 0.00000 0.00000 -0.00346 -0.00346 -1.77994 D137 -1.26646 -0.00001 0.00000 -0.00313 -0.00313 -1.26959 D138 -0.87492 -0.00001 0.00000 -0.00340 -0.00340 -0.87831 D139 -2.22049 0.00000 0.00000 -0.00323 -0.00323 -2.22372 D140 -1.78771 0.00000 0.00000 -0.00402 -0.00402 -1.79173 D141 -0.00165 -0.00001 0.00000 -0.00089 -0.00089 -0.00254 D142 2.64940 -0.00003 0.00000 -0.00352 -0.00352 2.64588 D143 1.85707 0.00002 0.00000 -0.00051 -0.00051 1.85656 D144 2.36709 0.00001 0.00000 -0.00019 -0.00019 2.36691 D145 2.75864 0.00001 0.00000 -0.00045 -0.00045 2.75818 D146 1.41306 0.00002 0.00000 -0.00029 -0.00029 1.41278 D147 1.84584 0.00002 0.00000 -0.00108 -0.00108 1.84477 D148 -2.65128 0.00001 0.00000 0.00205 0.00205 -2.64923 D149 -0.00023 -0.00001 0.00000 -0.00058 -0.00058 -0.00080 D150 1.87873 0.00003 0.00000 0.00099 0.00099 1.87972 D151 -1.27376 0.00002 0.00000 0.00203 0.00203 -1.27173 D152 1.94782 0.00001 0.00000 0.00081 0.00081 1.94863 D153 -1.20466 0.00001 0.00000 0.00185 0.00185 -1.20281 D154 2.41679 0.00004 0.00000 0.00304 0.00304 2.41983 D155 -0.73569 0.00003 0.00000 0.00407 0.00407 -0.73162 D156 1.51799 0.00000 0.00000 0.00076 0.00076 1.51875 D157 -1.63450 0.00000 0.00000 0.00180 0.00180 -1.63270 D158 2.35411 0.00000 0.00000 0.00054 0.00054 2.35465 D159 -0.79838 -0.00001 0.00000 0.00158 0.00158 -0.79680 D160 -2.68928 0.00002 0.00000 0.00344 0.00344 -2.68584 D161 0.44142 0.00002 0.00000 0.00448 0.00448 0.44590 D162 -0.00600 0.00000 0.00000 0.00067 0.00067 -0.00533 D163 3.12471 0.00000 0.00000 0.00171 0.00171 3.12641 D164 -1.94752 0.00001 0.00000 0.00002 0.00002 -1.94750 D165 1.20432 0.00000 0.00000 -0.00040 -0.00040 1.20392 D166 -1.88469 -0.00001 0.00000 -0.00077 -0.00077 -1.88546 D167 1.26715 -0.00001 0.00000 -0.00119 -0.00119 1.26596 D168 -2.42286 -0.00002 0.00000 -0.00183 -0.00183 -2.42469 D169 0.72898 -0.00003 0.00000 -0.00226 -0.00225 0.72673 D170 -1.51502 0.00001 0.00000 0.00048 0.00048 -1.51455 D171 1.63682 0.00000 0.00000 0.00005 0.00005 1.63687 D172 -2.35223 0.00002 0.00000 0.00041 0.00041 -2.35182 D173 0.79961 0.00001 0.00000 -0.00001 -0.00001 0.79960 D174 0.00638 0.00001 0.00000 0.00030 0.00030 0.00669 D175 -3.12496 0.00000 0.00000 -0.00012 -0.00012 -3.12508 D176 2.69072 -0.00001 0.00000 -0.00232 -0.00232 2.68841 D177 -0.44062 -0.00001 0.00000 -0.00274 -0.00274 -0.44336 D178 -0.01013 -0.00001 0.00000 0.00011 0.00011 -0.01003 D179 3.12335 -0.00001 0.00000 0.00044 0.00044 3.12379 D180 0.00999 0.00001 0.00000 -0.00047 -0.00047 0.00952 D181 -3.12298 0.00001 0.00000 -0.00128 -0.00128 -3.12427 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.016844 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-1.703724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397689 -0.783164 -0.498612 2 6 0 1.287700 -1.370423 0.304096 3 6 0 1.312596 1.343977 0.308747 4 6 0 2.415977 0.739521 -0.490298 5 1 0 3.365774 -1.166601 -0.070283 6 1 0 2.348099 -1.158826 -1.555295 7 1 0 3.388459 1.094771 -0.047547 8 1 0 2.386277 1.127918 -1.543043 9 6 0 0.824528 -0.709289 1.439702 10 1 0 0.314367 -1.262217 2.243131 11 6 0 0.836230 0.687818 1.441761 12 1 0 0.334154 1.246938 2.246000 13 1 0 1.172994 2.432381 0.203461 14 1 0 1.130279 -2.456191 0.196928 15 6 0 -0.273398 -0.703019 -1.033198 16 1 0 0.143595 -1.354669 -1.805158 17 6 0 -0.255521 0.705748 -1.035986 18 1 0 0.179903 1.343126 -1.809616 19 6 0 -1.446589 1.158092 -0.265916 20 6 0 -1.475086 -1.121552 -0.260319 21 8 0 -2.152287 0.028007 0.192279 22 8 0 -1.918343 2.244893 0.027691 23 8 0 -1.973541 -2.194747 0.039022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490398 0.000000 3 C 2.520710 2.714518 0.000000 4 C 1.522818 2.521098 1.490399 0.000000 5 H 1.125913 2.121343 3.265303 2.170675 0.000000 6 H 1.122568 2.150942 3.287999 2.177739 1.800273 7 H 2.170651 3.257917 2.120910 1.126034 2.261599 8 H 2.177889 3.295527 2.151418 1.122500 2.897111 9 C 2.497469 1.393280 2.394405 2.890790 2.991174 10 H 3.476618 2.172313 3.395667 3.986898 3.830420 11 C 2.892575 2.394675 1.393266 2.496222 3.481916 12 H 3.989033 3.395706 2.172491 3.475455 4.514538 13 H 3.511768 3.805864 1.102360 2.211805 4.223256 14 H 2.211135 1.102342 3.806181 3.512531 2.594587 15 C 2.725235 2.161205 2.916570 3.099742 3.792847 16 H 2.667324 2.399619 3.621857 3.358304 3.664369 17 C 3.089523 2.913389 2.162090 2.726870 4.189517 18 H 3.340422 3.613633 2.402177 2.665515 4.412912 19 C 4.312898 3.767577 2.824516 3.891653 5.348019 20 C 3.894827 2.830810 3.764816 4.319358 4.844799 21 O 4.673072 3.715053 3.708201 4.673457 5.651993 22 O 5.298514 4.840002 3.365948 4.617444 6.290452 23 O 4.624853 3.374235 4.836736 5.306409 5.438503 6 7 8 9 10 6 H 0.000000 7 H 2.904195 0.000000 8 H 2.287095 1.800549 0.000000 9 C 3.390185 3.469912 3.835513 0.000000 10 H 4.309848 4.500294 4.933627 1.100678 0.000000 11 C 3.831212 2.982872 3.391959 1.397158 2.171906 12 H 4.928845 3.822603 4.310710 2.171959 2.509235 13 H 4.167836 2.600095 2.494786 3.394085 4.306687 14 H 2.497303 4.215266 4.177423 2.165557 2.505640 15 C 2.711566 4.196755 3.268967 2.705682 3.375278 16 H 2.227245 4.429232 3.355826 3.377766 4.052944 17 C 3.244249 3.795648 2.722946 3.049241 3.866558 18 H 3.320470 3.668979 2.232816 3.896925 4.819819 19 C 4.629283 4.840391 4.040152 3.399150 3.905660 20 C 4.036718 5.348966 4.649261 2.889335 3.080453 21 O 4.971524 5.647598 4.981938 3.310755 3.457608 22 O 5.682752 5.430524 4.716417 4.271336 4.710944 23 O 4.721393 6.291222 5.705353 3.463767 3.310926 11 12 13 14 15 11 C 0.000000 12 H 1.100680 0.000000 13 H 2.165709 2.506171 0.000000 14 H 3.394240 4.306469 4.888762 0.000000 15 C 3.048135 3.863236 3.667711 2.560689 0.000000 16 H 3.897946 4.818356 4.408623 2.489025 1.092911 17 C 2.707669 3.378171 2.560887 3.665839 1.408883 18 H 3.381072 4.059688 2.495032 4.400482 2.234953 19 C 2.889392 3.080368 2.950651 4.462904 2.329985 20 C 3.393093 3.894192 4.456215 2.962814 1.488814 21 O 3.305721 3.447601 4.103489 4.116613 2.359325 22 O 3.465797 3.315201 3.102001 5.605616 3.538575 23 O 4.262825 4.694828 5.598038 3.118812 2.503077 16 17 18 19 20 16 H 0.000000 17 C 2.235226 0.000000 18 H 2.698043 1.092863 0.000000 19 C 3.348420 1.488712 2.250049 0.000000 20 C 2.249667 2.329812 3.348723 2.279829 0.000000 21 O 3.342547 2.359170 3.343086 1.408916 1.408876 22 O 4.535170 2.503068 2.931128 1.220612 3.407694 23 O 2.930699 3.538376 4.535563 3.407667 1.220578 21 22 23 21 O 0.000000 22 O 2.235263 0.000000 23 O 2.235190 4.439998 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398938 -0.758636 -0.520413 2 6 0 1.303498 -1.359077 0.292465 3 6 0 1.299921 1.355421 0.302331 4 6 0 2.401312 0.764139 -0.509219 5 1 0 3.375355 -1.132677 -0.102821 6 1 0 2.342428 -1.132783 -1.577286 7 1 0 3.374512 1.128760 -0.075762 8 1 0 2.356703 1.154208 -1.560818 9 6 0 0.845115 -0.705023 1.434098 10 1 0 0.349085 -1.264822 2.241607 11 6 0 0.842159 0.692124 1.438853 12 1 0 0.342538 1.244393 2.249330 13 1 0 1.147815 2.442494 0.200678 14 1 0 1.156400 -2.446235 0.184732 15 6 0 -0.278202 -0.705594 -1.027380 16 1 0 0.137649 -1.351345 -1.804893 17 6 0 -0.275158 0.703286 -1.027512 18 1 0 0.145562 1.346687 -1.804286 19 6 0 -1.462925 1.141598 -0.244342 20 6 0 -1.467411 -1.138227 -0.243047 21 8 0 -2.151959 0.003275 0.218797 22 8 0 -1.943026 2.222810 0.056284 23 8 0 -1.951456 -2.217178 0.059233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572531 0.8595191 0.6517783 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7182344098 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515006212337E-01 A.U. after 12 cycles Convg = 0.8848D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084308 -0.000080623 -0.000215559 2 6 -0.000181222 0.000073869 -0.000008298 3 6 -0.000121241 -0.000065561 -0.000090976 4 6 0.000039267 0.000087534 -0.000187522 5 1 0.000045815 0.000076628 0.000147198 6 1 0.000066558 -0.000030836 -0.000027231 7 1 0.000011126 -0.000062645 0.000088655 8 1 0.000024349 0.000007375 -0.000013740 9 6 -0.000018895 0.000136766 0.000019087 10 1 0.000037187 0.000025220 0.000003184 11 6 -0.000050795 -0.000164143 0.000011779 12 1 0.000042763 -0.000032876 -0.000003491 13 1 0.000004724 -0.000000703 -0.000033121 14 1 -0.000023756 -0.000033003 -0.000019461 15 6 0.000427264 0.000085448 -0.000031638 16 1 0.000046703 0.000024473 -0.000054692 17 6 0.000339409 -0.000008335 0.000014746 18 1 0.000077310 -0.000003300 -0.000008467 19 6 -0.000145201 -0.000051144 -0.000001673 20 6 -0.000120483 0.000049626 0.000064616 21 8 -0.000474809 0.000002625 0.000279606 22 8 -0.000043437 -0.000109564 0.000035443 23 8 -0.000066945 0.000073171 0.000031557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474809 RMS 0.000118470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439040 RMS 0.000050971 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 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03240 0.00038 0.00247 0.00440 0.00711 Eigenvalues --- 0.00884 0.01064 0.01506 0.01706 0.01743 Eigenvalues --- 0.02158 0.02314 0.02646 0.02788 0.02817 Eigenvalues --- 0.03085 0.03205 0.03759 0.03978 0.04125 Eigenvalues --- 0.04710 0.04832 0.05030 0.06259 0.06364 Eigenvalues --- 0.06552 0.07180 0.07772 0.07925 0.09137 Eigenvalues --- 0.09246 0.09385 0.09742 0.10655 0.11733 Eigenvalues --- 0.13376 0.13807 0.15761 0.18778 0.21256 Eigenvalues --- 0.22607 0.24753 0.24998 0.25135 0.25858 Eigenvalues --- 0.26494 0.26937 0.27906 0.28095 0.30879 Eigenvalues --- 0.30917 0.31237 0.32467 0.33576 0.33646 Eigenvalues --- 0.34641 0.35289 0.38194 0.42820 0.46629 Eigenvalues --- 0.56311 0.95587 0.99868 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34697 -0.32164 -0.25516 -0.22117 -0.15636 R18 R5 D41 R10 D53 1 -0.15313 -0.13682 0.13451 -0.13239 -0.13224 RFO step: Lambda0=4.916453927D-07 Lambda=-5.95390085D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201815 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81644 0.00008 0.00000 0.00025 0.00025 2.81670 R2 2.87771 -0.00001 0.00000 0.00018 0.00018 2.87789 R3 2.12767 0.00007 0.00000 0.00034 0.00034 2.12801 R4 2.12135 0.00000 0.00000 -0.00032 -0.00031 2.12104 R5 5.14995 0.00002 0.00000 0.00653 0.00653 5.15648 R6 5.04051 -0.00001 0.00000 0.00284 0.00284 5.04335 R7 2.63292 0.00000 0.00000 -0.00017 -0.00017 2.63275 R8 2.08312 0.00003 0.00000 0.00002 0.00002 2.08314 R9 4.08409 -0.00004 0.00000 0.00112 0.00112 4.08521 R10 4.53462 -0.00001 0.00000 -0.00257 -0.00257 4.53206 R11 2.81645 0.00003 0.00000 0.00012 0.00012 2.81656 R12 2.63289 0.00003 0.00000 -0.00014 -0.00015 2.63275 R13 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R14 4.08576 -0.00004 0.00000 0.00095 0.00095 4.08671 R15 4.53946 -0.00003 0.00000 -0.00313 -0.00313 4.53633 R16 2.12790 0.00002 0.00000 0.00008 0.00008 2.12798 R17 2.12122 -0.00001 0.00000 -0.00009 -0.00009 2.12113 R18 5.15304 0.00001 0.00000 0.00095 0.00094 5.15398 R19 5.03709 -0.00002 0.00000 -0.00195 -0.00196 5.03514 R20 5.12412 0.00006 0.00000 0.01880 0.01880 5.14292 R21 5.14562 0.00003 0.00000 -0.00223 -0.00224 5.14338 R22 2.07998 -0.00003 0.00000 -0.00008 -0.00008 2.07990 R23 2.64025 -0.00019 0.00000 0.00003 0.00003 2.64027 R24 5.11300 -0.00002 0.00000 0.00100 0.00100 5.11400 R25 2.07998 -0.00004 0.00000 -0.00009 -0.00009 2.07990 R26 5.11675 -0.00002 0.00000 0.00075 0.00076 5.11751 R27 4.83938 -0.00003 0.00000 0.00002 0.00002 4.83940 R28 4.83900 -0.00001 0.00000 -0.00144 -0.00143 4.83757 R29 2.06530 0.00005 0.00000 0.00003 0.00003 2.06533 R30 2.66240 -0.00015 0.00000 -0.00062 -0.00062 2.66178 R31 2.81345 0.00044 0.00000 0.00059 0.00059 2.81404 R32 2.06521 0.00005 0.00000 -0.00001 -0.00001 2.06520 R33 2.81326 0.00040 0.00000 0.00063 0.00063 2.81389 R34 2.66247 0.00013 0.00000 0.00012 0.00012 2.66259 R35 2.30662 -0.00007 0.00000 -0.00001 -0.00001 2.30662 R36 2.66239 0.00011 0.00000 0.00012 0.00012 2.66251 R37 2.30656 -0.00003 0.00000 0.00002 0.00002 2.30658 A1 1.98231 -0.00003 0.00000 -0.00012 -0.00014 1.98217 A2 1.87683 0.00002 0.00000 -0.00155 -0.00153 1.87530 A3 1.92007 0.00000 0.00000 0.00127 0.00127 1.92134 A4 1.90511 0.00000 0.00000 -0.00132 -0.00134 1.90377 A5 1.91802 0.00002 0.00000 0.00082 0.00083 1.91884 A6 1.55423 -0.00002 0.00000 -0.00262 -0.00262 1.55161 A7 1.79986 -0.00001 0.00000 -0.00355 -0.00355 1.79631 A8 1.85680 -0.00001 0.00000 0.00089 0.00089 1.85769 A9 2.75814 0.00001 0.00000 -0.00020 -0.00026 2.75789 A10 2.56807 0.00001 0.00000 0.00594 0.00593 2.57400 A11 0.96415 0.00000 0.00000 0.00605 0.00605 0.97020 A12 2.09392 0.00001 0.00000 -0.00117 -0.00118 2.09275 A13 2.02873 -0.00002 0.00000 0.00002 0.00003 2.02876 A14 2.09341 0.00000 0.00000 0.00072 0.00072 2.09413 A15 2.15894 0.00002 0.00000 0.00040 0.00040 2.15934 A16 1.42319 0.00000 0.00000 -0.00122 -0.00122 1.42197 A17 2.09221 0.00002 0.00000 0.00022 0.00022 2.09242 A18 2.02972 -0.00003 0.00000 -0.00020 -0.00020 2.02952 A19 2.09365 0.00000 0.00000 0.00015 0.00015 2.09380 A20 2.16005 0.00001 0.00000 0.00029 0.00029 2.16034 A21 1.42671 -0.00001 0.00000 -0.00106 -0.00106 1.42565 A22 1.98184 -0.00003 0.00000 -0.00012 -0.00013 1.98171 A23 1.90496 -0.00001 0.00000 -0.00076 -0.00076 1.90420 A24 1.91829 0.00002 0.00000 0.00054 0.00054 1.91883 A25 1.54555 -0.00001 0.00000 0.00250 0.00250 1.54805 A26 1.78611 0.00000 0.00000 0.00379 0.00379 1.78990 A27 1.87614 0.00002 0.00000 -0.00029 -0.00029 1.87585 A28 1.92079 0.00000 0.00000 0.00049 0.00049 1.92128 A29 1.85714 0.00000 0.00000 0.00012 0.00012 1.85726 A30 2.76166 0.00000 0.00000 -0.00106 -0.00106 2.76060 A31 2.58237 0.00000 0.00000 -0.00295 -0.00295 2.57942 A32 0.97067 0.00000 0.00000 -0.00093 -0.00092 0.96974 A33 2.10674 0.00001 0.00000 0.00040 0.00040 2.10714 A34 2.06339 0.00001 0.00000 -0.00026 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0.00000 0.00188 0.00187 1.72874 A54 2.55536 0.00004 0.00000 -0.00291 -0.00290 2.55246 A55 0.84587 0.00001 0.00000 0.00016 0.00016 0.84603 A56 2.08215 0.00000 0.00000 -0.00201 -0.00201 2.08014 A57 1.56977 0.00000 0.00000 -0.00017 -0.00017 1.56961 A58 1.42267 0.00001 0.00000 0.00028 0.00028 1.42295 A59 1.28903 0.00000 0.00000 -0.00168 -0.00168 1.28735 A60 2.31663 0.00002 0.00000 0.00040 0.00040 2.31703 A61 1.57140 0.00004 0.00000 -0.00047 -0.00047 1.57093 A62 2.20181 0.00000 0.00000 0.00050 0.00050 2.20231 A63 2.10252 0.00004 0.00000 0.00062 0.00062 2.10313 A64 1.86749 -0.00006 0.00000 -0.00004 -0.00004 1.86745 A65 0.88458 0.00000 0.00000 0.00048 0.00048 0.88506 A66 1.87878 0.00000 0.00000 -0.00026 -0.00026 1.87852 A67 1.74046 0.00004 0.00000 0.00062 0.00062 1.74109 A68 0.95445 0.00002 0.00000 -0.00011 -0.00011 0.95434 A69 0.86098 0.00000 0.00000 -0.00013 -0.00013 0.86084 A70 1.59522 0.00001 0.00000 -0.00060 -0.00060 1.59462 A71 2.31385 0.00004 0.00000 0.00048 0.00048 2.31433 A72 1.34923 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0.00000 -0.00046 -0.00046 -0.58914 D54 2.72274 -0.00002 0.00000 -0.00084 -0.00084 2.72190 D55 2.95377 0.00000 0.00000 -0.00089 -0.00090 2.95287 D56 -0.01800 0.00000 0.00000 -0.00127 -0.00127 -0.01928 D57 1.19595 -0.00001 0.00000 0.00026 0.00026 1.19621 D58 -1.77582 -0.00001 0.00000 -0.00012 -0.00012 -1.77594 D59 1.55685 -0.00002 0.00000 -0.00235 -0.00235 1.55450 D60 2.64615 -0.00001 0.00000 -0.00233 -0.00233 2.64382 D61 0.00743 0.00000 0.00000 -0.00313 -0.00314 0.00429 D62 2.01163 -0.00006 0.00000 -0.00371 -0.00371 2.00792 D63 -0.97786 0.00002 0.00000 -0.00608 -0.00608 -0.98394 D64 0.11144 0.00003 0.00000 -0.00606 -0.00606 0.10538 D65 -2.52728 0.00004 0.00000 -0.00686 -0.00686 -2.53415 D66 -0.52308 -0.00002 0.00000 -0.00744 -0.00744 -0.53052 D67 0.96404 -0.00002 0.00000 0.00151 0.00151 0.96556 D68 -0.00183 0.00000 0.00000 0.00113 0.00113 -0.00070 D69 2.97061 0.00000 0.00000 0.00152 0.00152 2.97213 D70 0.80679 -0.00001 0.00000 0.00104 0.00104 0.80783 D71 -2.97400 0.00000 0.00000 0.00048 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D90 -1.73899 -0.00002 0.00000 0.00040 0.00040 -1.73858 D91 -2.71372 -0.00001 0.00000 -0.00038 -0.00038 -2.71410 D92 0.00534 0.00000 0.00000 -0.00141 -0.00141 0.00393 D93 -2.30637 -0.00001 0.00000 -0.00143 -0.00143 -2.30780 D94 1.87710 -0.00007 0.00000 -0.00159 -0.00159 1.87551 D95 2.49909 0.00000 0.00000 -0.00040 -0.00040 2.49869 D96 2.35784 0.00000 0.00000 0.00047 0.00047 2.35831 D97 1.38311 0.00001 0.00000 -0.00031 -0.00031 1.38279 D98 -2.18102 0.00002 0.00000 -0.00134 -0.00134 -2.18236 D99 1.79045 0.00001 0.00000 -0.00136 -0.00136 1.78909 D100 -0.30926 -0.00005 0.00000 -0.00152 -0.00152 -0.31078 D101 -0.51450 -0.00001 0.00000 0.00209 0.00209 -0.51241 D102 -0.00415 0.00000 0.00000 0.00176 0.00176 -0.00239 D103 0.38713 -0.00001 0.00000 0.00215 0.00215 0.38928 D104 -0.95828 -0.00002 0.00000 0.00184 0.00184 -0.95644 D105 -0.52629 -0.00002 0.00000 0.00278 0.00278 -0.52351 D106 1.26290 -0.00002 0.00000 -0.00059 -0.00059 1.26231 D107 -2.37186 -0.00003 0.00000 0.00155 0.00155 -2.37031 D108 -0.00671 0.00001 0.00000 0.00141 0.00140 -0.00530 D109 0.50364 0.00002 0.00000 0.00107 0.00107 0.50471 D110 0.89492 0.00002 0.00000 0.00146 0.00146 0.89638 D111 -0.45049 0.00000 0.00000 0.00116 0.00116 -0.44933 D112 -0.01850 0.00000 0.00000 0.00209 0.00209 -0.01641 D113 1.77069 0.00000 0.00000 -0.00128 -0.00128 1.76942 D114 -1.86407 -0.00001 0.00000 0.00086 0.00086 -1.86321 D115 -0.90842 -0.00001 0.00000 0.00359 0.00360 -0.90483 D116 -0.39807 0.00000 0.00000 0.00326 0.00326 -0.39481 D117 -0.00680 0.00000 0.00000 0.00365 0.00365 -0.00314 D118 -1.35221 -0.00001 0.00000 0.00335 0.00335 -1.34886 D119 -0.92022 -0.00001 0.00000 0.00428 0.00428 -0.91593 D120 0.86898 -0.00001 0.00000 0.00091 0.00091 0.86989 D121 -2.76579 -0.00002 0.00000 0.00305 0.00305 -2.76273 D122 0.44103 0.00000 0.00000 0.00098 0.00098 0.44200 D123 0.95138 0.00002 0.00000 0.00064 0.00064 0.95202 D124 1.34265 0.00001 0.00000 0.00103 0.00103 1.34368 D125 -0.00276 0.00000 0.00000 0.00073 0.00073 -0.00203 D126 0.42923 0.00000 0.00000 0.00166 0.00166 0.43090 D127 2.21843 0.00000 0.00000 -0.00170 -0.00171 2.21672 D128 -1.41634 -0.00001 0.00000 0.00043 0.00043 -1.41590 D129 -0.00147 0.00001 0.00000 0.00173 0.00173 0.00026 D130 0.50888 0.00003 0.00000 0.00139 0.00139 0.51027 D131 0.90016 0.00002 0.00000 0.00178 0.00178 0.90194 D132 -0.44525 0.00001 0.00000 0.00148 0.00148 -0.44377 D133 -0.01326 0.00001 0.00000 0.00241 0.00241 -0.01085 D134 1.77594 0.00001 0.00000 -0.00095 -0.00095 1.77498 D135 -1.85883 0.00000 0.00000 0.00118 0.00118 -1.85765 D136 -1.77994 0.00000 0.00000 0.00358 0.00358 -1.77636 D137 -1.26959 0.00001 0.00000 0.00324 0.00325 -1.26635 D138 -0.87831 0.00001 0.00000 0.00364 0.00364 -0.87468 D139 -2.22372 0.00000 0.00000 0.00333 0.00333 -2.22039 D140 -1.79173 -0.00001 0.00000 0.00427 0.00427 -1.78747 D141 -0.00254 -0.00001 0.00000 0.00090 0.00090 -0.00164 D142 2.64588 -0.00002 0.00000 0.00304 0.00304 2.64892 D143 1.85656 0.00001 0.00000 0.00122 0.00122 1.85778 D144 2.36691 0.00003 0.00000 0.00089 0.00089 2.36779 D145 2.75818 0.00002 0.00000 0.00128 0.00128 2.75946 D146 1.41278 0.00001 0.00000 0.00098 0.00098 1.41375 D147 1.84477 0.00001 0.00000 0.00191 0.00191 1.84668 D148 -2.64923 0.00001 0.00000 -0.00146 -0.00146 -2.65068 D149 -0.00080 0.00000 0.00000 0.00068 0.00068 -0.00012 D150 1.87972 -0.00001 0.00000 -0.00050 -0.00050 1.87922 D151 -1.27173 -0.00003 0.00000 -0.00095 -0.00094 -1.27267 D152 1.94863 0.00000 0.00000 -0.00080 -0.00080 1.94783 D153 -1.20281 -0.00001 0.00000 -0.00125 -0.00125 -1.20406 D154 2.41983 0.00000 0.00000 -0.00204 -0.00204 2.41779 D155 -0.73162 -0.00001 0.00000 -0.00248 -0.00248 -0.73410 D156 1.51875 0.00002 0.00000 -0.00097 -0.00097 1.51779 D157 -1.63270 0.00001 0.00000 -0.00141 -0.00141 -1.63411 D158 2.35465 0.00002 0.00000 -0.00067 -0.00067 2.35398 D159 -0.79680 0.00001 0.00000 -0.00111 -0.00111 -0.79791 D160 -2.68584 0.00003 0.00000 -0.00306 -0.00306 -2.68890 D161 0.44590 0.00002 0.00000 -0.00350 -0.00350 0.44239 D162 -0.00533 0.00000 0.00000 -0.00089 -0.00089 -0.00621 D163 3.12641 -0.00001 0.00000 -0.00133 -0.00133 3.12508 D164 -1.94750 0.00000 0.00000 -0.00019 -0.00019 -1.94769 D165 1.20392 0.00000 0.00000 0.00007 0.00007 1.20399 D166 -1.88546 0.00003 0.00000 0.00046 0.00047 -1.88499 D167 1.26596 0.00002 0.00000 0.00073 0.00073 1.26668 D168 -2.42469 0.00001 0.00000 0.00094 0.00094 -2.42374 D169 0.72673 0.00001 0.00000 0.00120 0.00121 0.72794 D170 -1.51455 0.00000 0.00000 -0.00066 -0.00066 -1.51520 D171 1.63687 -0.00001 0.00000 -0.00039 -0.00040 1.63647 D172 -2.35182 -0.00001 0.00000 -0.00042 -0.00042 -2.35224 D173 0.79960 -0.00001 0.00000 -0.00015 -0.00015 0.79944 D174 0.00669 0.00000 0.00000 -0.00026 -0.00026 0.00642 D175 -3.12508 0.00000 0.00000 0.00000 0.00000 -3.12508 D176 2.68841 -0.00002 0.00000 0.00188 0.00188 2.69029 D177 -0.44336 -0.00002 0.00000 0.00214 0.00214 -0.44122 D178 -0.01003 0.00000 0.00000 -0.00029 -0.00029 -0.01032 D179 3.12379 0.00001 0.00000 -0.00050 -0.00050 3.12329 D180 0.00952 0.00000 0.00000 0.00072 0.00072 0.01024 D181 -3.12427 0.00000 0.00000 0.00107 0.00107 -3.12320 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.018270 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-2.745057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399437 -0.783858 -0.496986 2 6 0 1.286934 -1.370512 0.302927 3 6 0 1.313184 1.343661 0.307894 4 6 0 2.415471 0.738965 -0.492593 5 1 0 3.365682 -1.163384 -0.060615 6 1 0 2.356963 -1.163200 -1.552490 7 1 0 3.388438 1.095993 -0.052231 8 1 0 2.383456 1.125180 -1.546023 9 6 0 0.824469 -0.709532 1.438802 10 1 0 0.314335 -1.262067 2.242459 11 6 0 0.837577 0.687577 1.441176 12 1 0 0.337327 1.246868 2.246370 13 1 0 1.173818 2.432103 0.202634 14 1 0 1.128101 -2.455921 0.194145 15 6 0 -0.274596 -0.701802 -1.034168 16 1 0 0.144132 -1.353139 -1.805476 17 6 0 -0.257075 0.706642 -1.035721 18 1 0 0.178984 1.345477 -1.807783 19 6 0 -1.447952 1.157935 -0.264092 20 6 0 -1.476351 -1.121341 -0.261338 21 8 0 -2.153471 0.027436 0.193555 22 8 0 -1.919834 2.244295 0.030921 23 8 0 -1.975171 -2.194884 0.036181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490532 0.000000 3 C 2.520737 2.714304 0.000000 4 C 1.522914 2.521178 1.490461 0.000000 5 H 1.126095 2.120438 3.260955 2.169894 0.000000 6 H 1.122404 2.151862 3.291634 2.178310 1.800890 7 H 2.170201 3.259771 2.120781 1.126079 2.259508 8 H 2.178338 3.293850 2.151795 1.122453 2.899781 9 C 2.496663 1.393191 2.394452 2.891317 2.985296 10 H 3.475758 2.172439 3.395594 3.987406 3.824213 11 C 2.891540 2.394423 1.393189 2.496367 3.474586 12 H 3.987750 3.395498 2.172408 3.475423 4.505822 13 H 3.511982 3.805619 1.102365 2.211733 4.219135 14 H 2.211278 1.102350 3.805788 3.512296 2.596598 15 C 2.728690 2.161798 2.916521 3.099286 3.796378 16 H 2.668825 2.398262 3.620186 3.355524 3.668641 17 C 3.093361 2.913848 2.162593 2.727368 4.191921 18 H 3.344049 3.613757 2.400521 2.664480 4.416109 19 C 4.315924 3.767512 2.825868 3.892786 5.347989 20 C 3.897583 2.831293 3.765868 4.319779 4.846373 21 O 4.675897 3.715185 3.709880 4.674644 5.651875 22 O 5.301368 4.839853 3.367530 4.618978 6.289462 23 O 4.627360 3.375215 4.838224 5.307053 5.440411 6 7 8 9 10 6 H 0.000000 7 H 2.901495 0.000000 8 H 2.288542 1.800626 0.000000 9 C 3.391486 3.472325 3.834813 0.000000 10 H 4.310886 4.502906 4.932829 1.100634 0.000000 11 C 3.833529 2.983951 3.391842 1.397173 2.171853 12 H 4.931399 3.823037 4.310881 2.171860 2.509043 13 H 4.172110 2.598979 2.495811 3.394117 4.306563 14 H 2.496390 4.217336 4.174731 2.165926 2.506610 15 C 2.721515 4.196914 3.265746 2.706213 3.375947 16 H 2.235330 4.426922 3.350217 3.376748 4.052534 17 C 3.255235 3.795869 2.721762 3.049353 3.866366 18 H 3.332000 3.666715 2.230862 3.896155 4.818927 19 C 4.639505 4.841425 4.040310 3.398702 3.904466 20 C 4.045135 5.350371 4.647083 2.890300 3.081453 21 O 4.980993 5.649335 4.981453 3.310874 3.457006 22 O 5.692908 5.431691 4.717783 4.270647 4.709244 23 O 4.728174 6.293330 5.702966 3.465776 3.313555 11 12 13 14 15 11 C 0.000000 12 H 1.100634 0.000000 13 H 2.165737 2.506264 0.000000 14 H 3.394270 4.306693 4.888246 0.000000 15 C 3.048710 3.864415 3.667280 2.559931 0.000000 16 H 3.896939 4.818176 4.406906 2.486525 1.092926 17 C 2.708070 3.378947 2.560898 3.665118 1.408554 18 H 3.379690 4.058442 2.492434 4.399905 2.235076 19 C 2.890123 3.081809 2.952120 4.461612 2.329893 20 C 3.394848 3.896978 4.457087 2.961712 1.489125 21 O 3.307372 3.450382 4.105284 4.115310 2.359929 22 O 3.466338 3.316301 3.104100 5.604336 3.538462 23 O 4.265459 4.698749 5.599362 3.118236 2.503377 16 17 18 19 20 16 H 0.000000 17 C 2.235215 0.000000 18 H 2.698842 1.092858 0.000000 19 C 3.349042 1.489048 2.250572 0.000000 20 C 2.250346 2.329768 3.349151 2.279454 0.000000 21 O 3.343813 2.359821 3.344089 1.408980 1.408938 22 O 4.535840 2.503372 2.931509 1.220609 3.407286 23 O 2.931157 3.538316 4.535939 3.407274 1.220588 21 22 23 21 O 0.000000 22 O 2.235062 0.000000 23 O 2.235008 4.439527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401295 -0.759679 -0.517558 2 6 0 1.303179 -1.358758 0.292955 3 6 0 1.300907 1.355535 0.300448 4 6 0 2.401343 0.763224 -0.511760 5 1 0 3.375847 -1.129406 -0.091365 6 1 0 2.352139 -1.138474 -1.572967 7 1 0 3.374904 1.130077 -0.080888 8 1 0 2.354609 1.150051 -1.564415 9 6 0 0.845298 -0.703735 1.434126 10 1 0 0.349165 -1.262354 2.242329 11 6 0 0.843722 0.693432 1.437803 12 1 0 0.345785 1.246679 2.248588 13 1 0 1.149034 2.442545 0.197721 14 1 0 1.154687 -2.445680 0.184668 15 6 0 -0.278751 -0.705305 -1.027601 16 1 0 0.138984 -1.351483 -1.803770 17 6 0 -0.276073 0.703246 -1.027882 18 1 0 0.145405 1.347351 -1.803654 19 6 0 -1.463766 1.141256 -0.243792 20 6 0 -1.468143 -1.138194 -0.243095 21 8 0 -2.152680 0.002965 0.219799 22 8 0 -1.944048 2.222312 0.057092 23 8 0 -1.952600 -2.217207 0.058346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575591 0.8588734 0.6514183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6741970588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515032136963E-01 A.U. after 12 cycles Convg = 0.8070D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028343 -0.000025664 -0.000026777 2 6 0.000001632 0.000002948 0.000051864 3 6 0.000022379 -0.000033463 0.000045246 4 6 -0.000013447 0.000034051 -0.000122479 5 1 0.000021773 -0.000000522 0.000003239 6 1 -0.000022728 -0.000009776 -0.000017243 7 1 0.000003655 -0.000021110 0.000049145 8 1 -0.000003905 -0.000005357 -0.000008605 9 6 -0.000011301 -0.000013531 -0.000024654 10 1 -0.000009245 0.000006592 -0.000009083 11 6 -0.000005464 0.000022246 -0.000044339 12 1 -0.000008754 -0.000011425 -0.000003293 13 1 0.000005650 -0.000005368 -0.000015901 14 1 -0.000015157 -0.000013145 0.000030225 15 6 0.000256943 0.000043887 0.000012717 16 1 -0.000007440 0.000049106 -0.000057412 17 6 0.000076779 0.000029775 0.000128289 18 1 -0.000003332 -0.000016938 -0.000041088 19 6 -0.000095768 -0.000014512 -0.000058747 20 6 -0.000060028 0.000002895 0.000023480 21 8 -0.000167710 -0.000003642 0.000058115 22 8 0.000005834 -0.000083209 0.000014322 23 8 0.000001293 0.000066163 0.000012980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256943 RMS 0.000053033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137739 RMS 0.000018651 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 3 4 5 6 7 8 9 10 12 13 14 15 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03398 0.00029 0.00223 0.00413 0.00623 Eigenvalues --- 0.00794 0.01036 0.01380 0.01672 0.01730 Eigenvalues --- 0.01994 0.02293 0.02641 0.02783 0.02811 Eigenvalues --- 0.03046 0.03149 0.03740 0.03969 0.04121 Eigenvalues --- 0.04573 0.04827 0.05027 0.06171 0.06344 Eigenvalues --- 0.06549 0.07195 0.07771 0.07910 0.09130 Eigenvalues --- 0.09248 0.09328 0.09718 0.10610 0.11726 Eigenvalues --- 0.13371 0.13804 0.15978 0.18777 0.21460 Eigenvalues --- 0.22626 0.24773 0.24997 0.25308 0.25931 Eigenvalues --- 0.26498 0.26948 0.27926 0.28117 0.30878 Eigenvalues --- 0.30925 0.31238 0.32544 0.33576 0.33649 Eigenvalues --- 0.34634 0.35601 0.38181 0.42819 0.47085 Eigenvalues --- 0.56516 0.95588 1.00169 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.33957 -0.32744 -0.24624 -0.22633 -0.15607 R18 R5 R10 D41 D53 1 -0.15074 -0.14018 -0.13975 0.13773 -0.13403 RFO step: Lambda0=3.556835985D-09 Lambda=-1.57513728D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115326 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00002 0.00000 0.00021 0.00021 2.81690 R2 2.87789 0.00001 0.00000 0.00016 0.00017 2.87805 R3 2.12801 0.00002 0.00000 0.00007 0.00007 2.12808 R4 2.12104 0.00000 0.00000 0.00001 0.00001 2.12105 R5 5.15648 0.00000 0.00000 -0.00332 -0.00332 5.15316 R6 5.04335 -0.00002 0.00000 -0.00372 -0.00372 5.03963 R7 2.63275 -0.00002 0.00000 -0.00002 -0.00002 2.63273 R8 2.08314 0.00000 0.00000 0.00003 0.00003 2.08317 R9 4.08521 0.00000 0.00000 -0.00172 -0.00172 4.08349 R10 4.53206 0.00001 0.00000 0.00040 0.00040 4.53246 R11 2.81656 0.00001 0.00000 0.00008 0.00008 2.81664 R12 2.63275 -0.00002 0.00000 -0.00017 -0.00017 2.63257 R13 2.08317 0.00000 0.00000 0.00003 0.00003 2.08320 R14 4.08671 0.00000 0.00000 0.00138 0.00138 4.08809 R15 4.53633 0.00001 0.00000 0.00199 0.00199 4.53832 R16 2.12798 0.00002 0.00000 0.00001 0.00001 2.12799 R17 2.12113 -0.00001 0.00000 0.00009 0.00009 2.12122 R18 5.15398 0.00000 0.00000 -0.00340 -0.00340 5.15058 R19 5.03514 -0.00001 0.00000 -0.00290 -0.00291 5.03223 R20 5.14292 0.00000 0.00000 -0.00343 -0.00344 5.13948 R21 5.14338 0.00000 0.00000 -0.00908 -0.00908 5.13430 R22 2.07990 -0.00001 0.00000 0.00001 0.00001 2.07990 R23 2.64027 -0.00001 0.00000 -0.00013 -0.00012 2.64015 R24 5.11400 -0.00003 0.00000 -0.00033 -0.00033 5.11367 R25 2.07990 0.00000 0.00000 0.00003 0.00003 2.07993 R26 5.11751 -0.00002 0.00000 0.00024 0.00024 5.11775 R27 4.83940 -0.00001 0.00000 0.00264 0.00264 4.84204 R28 4.83757 0.00001 0.00000 -0.00077 -0.00077 4.83680 R29 2.06533 0.00001 0.00000 0.00017 0.00017 2.06550 R30 2.66178 -0.00006 0.00000 -0.00022 -0.00022 2.66156 R31 2.81404 0.00014 0.00000 0.00050 0.00050 2.81454 R32 2.06520 0.00001 0.00000 0.00013 0.00013 2.06533 R33 2.81389 0.00012 0.00000 0.00030 0.00030 2.81419 R34 2.66259 0.00002 0.00000 -0.00012 -0.00012 2.66247 R35 2.30662 -0.00007 0.00000 -0.00029 -0.00029 2.30633 R36 2.66251 0.00001 0.00000 -0.00020 -0.00020 2.66231 R37 2.30658 -0.00006 0.00000 -0.00027 -0.00027 2.30631 A1 1.98217 -0.00001 0.00000 0.00008 0.00008 1.98225 A2 1.87530 0.00001 0.00000 -0.00033 -0.00033 1.87497 A3 1.92134 0.00000 0.00000 -0.00028 -0.00028 1.92106 A4 1.90377 0.00001 0.00000 -0.00008 -0.00008 1.90370 A5 1.91884 0.00001 0.00000 -0.00017 -0.00017 1.91867 A6 1.55161 -0.00001 0.00000 -0.00068 -0.00068 1.55093 A7 1.79631 -0.00002 0.00000 -0.00134 -0.00134 1.79497 A8 1.85769 0.00000 0.00000 0.00084 0.00084 1.85853 A9 2.75789 0.00001 0.00000 0.00039 0.00039 2.75827 A10 2.57400 0.00001 0.00000 0.00131 0.00131 2.57532 A11 0.97020 0.00000 0.00000 -0.00086 -0.00085 0.96935 A12 2.09275 0.00002 0.00000 0.00012 0.00012 2.09286 A13 2.02876 0.00000 0.00000 0.00027 0.00027 2.02903 A14 2.09413 -0.00001 0.00000 -0.00043 -0.00043 2.09370 A15 2.15934 -0.00001 0.00000 0.00066 0.00066 2.16001 A16 1.42197 0.00001 0.00000 0.00119 0.00119 1.42316 A17 2.09242 0.00002 0.00000 0.00087 0.00087 2.09329 A18 2.02952 -0.00001 0.00000 0.00013 0.00013 2.02965 A19 2.09380 -0.00001 0.00000 -0.00035 -0.00035 2.09346 A20 2.16034 0.00000 0.00000 -0.00061 -0.00061 2.15973 A21 1.42565 0.00000 0.00000 0.00081 0.00081 1.42646 A22 1.98171 -0.00001 0.00000 0.00004 0.00004 1.98175 A23 1.90420 0.00000 0.00000 0.00026 0.00026 1.90446 A24 1.91883 0.00001 0.00000 -0.00010 -0.00010 1.91874 A25 1.54805 0.00000 0.00000 0.00058 0.00058 1.54863 A26 1.78990 0.00000 0.00000 0.00108 0.00108 1.79098 A27 1.87585 0.00000 0.00000 0.00038 0.00038 1.87623 A28 1.92128 0.00000 0.00000 -0.00053 -0.00053 1.92075 A29 1.85726 0.00000 0.00000 -0.00004 -0.00003 1.85723 A30 2.76060 0.00000 0.00000 0.00090 0.00089 2.76150 A31 2.57942 0.00000 0.00000 -0.00183 -0.00183 2.57759 A32 0.96974 0.00000 0.00000 -0.00299 -0.00299 0.96676 A33 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A34 2.06313 0.00000 0.00000 0.00011 0.00010 2.06324 A35 2.10029 0.00000 0.00000 -0.00014 -0.00014 2.10016 A36 2.07195 0.00000 0.00000 -0.00017 -0.00017 2.07179 A37 1.57330 -0.00001 0.00000 0.00056 0.00056 1.57386 A38 2.06317 0.00000 0.00000 0.00024 0.00024 2.06341 A39 2.10709 0.00001 0.00000 -0.00005 -0.00005 2.10704 A40 2.10030 -0.00001 0.00000 -0.00024 -0.00024 2.10007 A41 1.57249 0.00000 0.00000 -0.00057 -0.00057 1.57192 A42 2.07353 0.00000 0.00000 0.00013 0.00013 2.07367 A43 0.95455 0.00001 0.00000 0.00044 0.00044 0.95500 A44 0.86053 0.00000 0.00000 0.00053 0.00053 0.86106 A45 1.58889 0.00002 0.00000 0.00071 0.00071 1.58960 A46 2.31885 0.00002 0.00000 0.00083 0.00083 2.31968 A47 0.88525 0.00000 0.00000 0.00058 0.00058 0.88582 A48 1.87654 0.00001 0.00000 0.00031 0.00031 1.87685 A49 1.74649 0.00001 0.00000 0.00022 0.00022 1.74671 A50 1.34985 0.00001 0.00000 0.00062 0.00062 1.35047 A51 0.98289 0.00000 0.00000 0.00048 0.00048 0.98337 A52 0.91989 -0.00001 0.00000 -0.00098 -0.00098 0.91891 A53 1.72874 0.00002 0.00000 0.00138 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0.00000 3.12508 D164 -1.94769 0.00001 0.00000 -0.00092 -0.00092 -1.94861 D165 1.20399 0.00000 0.00000 -0.00058 -0.00058 1.20341 D166 -1.88499 0.00001 0.00000 -0.00055 -0.00055 -1.88555 D167 1.26668 0.00001 0.00000 -0.00022 -0.00022 1.26647 D168 -2.42374 0.00000 0.00000 -0.00233 -0.00234 -2.42608 D169 0.72794 0.00000 0.00000 -0.00200 -0.00200 0.72594 D170 -1.51520 0.00000 0.00000 -0.00125 -0.00125 -1.51645 D171 1.63647 -0.00001 0.00000 -0.00091 -0.00091 1.63557 D172 -2.35224 0.00000 0.00000 -0.00072 -0.00072 -2.35295 D173 0.79944 0.00000 0.00000 -0.00038 -0.00038 0.79906 D174 0.00642 0.00000 0.00000 -0.00056 -0.00056 0.00586 D175 -3.12508 0.00000 0.00000 -0.00023 -0.00023 -3.12531 D176 2.69029 -0.00002 0.00000 -0.00216 -0.00216 2.68813 D177 -0.44122 -0.00002 0.00000 -0.00182 -0.00182 -0.44304 D178 -0.01032 0.00000 0.00000 0.00044 0.00044 -0.00988 D179 3.12329 0.00000 0.00000 0.00017 0.00017 3.12347 D180 0.01024 0.00000 0.00000 -0.00015 -0.00015 0.01009 D181 -3.12320 0.00001 0.00000 -0.00032 -0.00032 -3.12352 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009228 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-7.843552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399044 -0.784260 -0.496556 2 6 0 1.286403 -1.370383 0.303756 3 6 0 1.314701 1.344076 0.309183 4 6 0 2.414877 0.738656 -0.493736 5 1 0 3.365119 -1.163138 -0.059147 6 1 0 2.356380 -1.164513 -1.551729 7 1 0 3.389225 1.096533 -0.057114 8 1 0 2.379125 1.123731 -1.547514 9 6 0 0.824194 -0.709048 1.439517 10 1 0 0.313040 -1.261113 2.242855 11 6 0 0.838642 0.687982 1.442157 12 1 0 0.338650 1.247388 2.247457 13 1 0 1.175968 2.432686 0.204655 14 1 0 1.127134 -2.455814 0.195671 15 6 0 -0.273106 -0.701308 -1.034045 16 1 0 0.146227 -1.351294 -1.806293 17 6 0 -0.256268 0.707026 -1.034763 18 1 0 0.179354 1.345979 -1.807074 19 6 0 -1.448300 1.157037 -0.263865 20 6 0 -1.476050 -1.121543 -0.262939 21 8 0 -2.154453 0.026311 0.192046 22 8 0 -1.921078 2.242705 0.031628 23 8 0 -1.974972 -2.195205 0.033400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490641 0.000000 3 C 2.520878 2.714611 0.000000 4 C 1.523001 2.521407 1.490502 0.000000 5 H 1.126133 2.120309 3.259754 2.169941 0.000000 6 H 1.122409 2.151757 3.292583 2.178261 1.801486 7 H 2.170473 3.261558 2.121108 1.126085 2.259801 8 H 2.178380 3.292696 2.151482 1.122502 2.901239 9 C 2.496836 1.393182 2.394488 2.891987 2.984710 10 H 3.476086 2.172437 3.395500 3.988198 3.824134 11 C 2.891533 2.394434 1.393098 2.496951 3.473275 12 H 3.987785 3.395429 2.172311 3.476157 4.504506 13 H 3.512314 3.805963 1.102382 2.211873 4.218047 14 H 2.211566 1.102365 3.806209 3.512577 2.597021 15 C 2.726932 2.160888 2.917017 3.096883 3.794784 16 H 2.666857 2.398473 3.620164 3.352234 3.667313 17 C 3.092617 2.913262 2.163323 2.725569 4.190916 18 H 3.344010 3.613832 2.401575 2.662943 4.415882 19 C 4.315650 3.766782 2.827993 3.892560 5.347347 20 C 3.896754 2.830938 3.767611 4.318903 4.845635 21 O 4.676060 3.715202 3.712851 4.675095 5.651863 22 O 5.301411 4.839049 3.369695 4.619381 6.289029 23 O 4.626406 3.374906 4.839888 5.306240 5.439696 6 7 8 9 10 6 H 0.000000 7 H 2.900512 0.000000 8 H 2.288361 1.800648 0.000000 9 C 3.391548 3.475545 3.833960 0.000000 10 H 4.310851 4.506802 4.931844 1.100638 0.000000 11 C 3.833878 2.986671 3.391327 1.397107 2.171714 12 H 4.931766 3.826201 4.310526 2.171672 2.508635 13 H 4.173499 2.598525 2.496206 3.393984 4.306165 14 H 2.496380 4.219019 4.173645 2.165668 2.506196 15 C 2.719697 4.195151 3.260176 2.706037 3.375651 16 H 2.232593 4.423632 3.343434 3.377485 4.053586 17 C 3.255125 3.794355 2.716956 3.048726 3.865289 18 H 3.332749 3.664404 2.226153 3.896064 4.818374 19 C 4.639373 4.842319 4.037084 3.398237 3.903000 20 C 4.043557 5.350993 4.642603 2.891303 3.082098 21 O 4.980606 5.651533 4.978326 3.311990 3.457138 22 O 5.693225 5.433314 4.715670 4.269838 4.707180 23 O 4.726052 6.294310 5.698490 3.467154 3.314999 11 12 13 14 15 11 C 0.000000 12 H 1.100652 0.000000 13 H 2.165455 2.505809 0.000000 14 H 3.394172 4.306418 4.888752 0.000000 15 C 3.049211 3.865219 3.668258 2.559524 0.000000 16 H 3.897501 4.819032 4.407129 2.487972 1.093018 17 C 2.708196 3.379185 2.562295 3.664877 1.408435 18 H 3.380108 4.058857 2.494238 4.400330 2.234655 19 C 2.891475 3.083519 2.955263 4.460574 2.329744 20 C 3.396989 3.899623 4.459192 2.960941 1.489388 21 O 3.310470 3.454172 4.108833 4.114580 2.360550 22 O 3.467393 3.317669 3.107689 5.603087 3.538176 23 O 4.267762 4.701738 5.601351 3.117260 2.503500 16 17 18 19 20 16 H 0.000000 17 C 2.234713 0.000000 18 H 2.697477 1.092928 0.000000 19 C 3.348630 1.489207 2.250878 0.000000 20 C 2.250891 2.329645 3.348639 2.278749 0.000000 21 O 3.344291 2.360412 3.344348 1.408917 1.408833 22 O 4.535255 2.503417 2.932023 1.220455 3.406316 23 O 2.931917 3.538059 4.535246 3.406358 1.220447 21 22 23 21 O 0.000000 22 O 2.234413 0.000000 23 O 2.234394 4.438238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400332 -0.761480 -0.517293 2 6 0 1.302092 -1.358831 0.294525 3 6 0 1.303197 1.355774 0.300237 4 6 0 2.400907 0.761518 -0.514313 5 1 0 3.374699 -1.130687 -0.090128 6 1 0 2.350415 -1.142027 -1.572041 7 1 0 3.376142 1.129111 -0.087864 8 1 0 2.350233 1.146329 -1.567576 9 6 0 0.845214 -0.702293 1.435217 10 1 0 0.348087 -1.259549 2.243756 11 6 0 0.845666 0.694811 1.438004 12 1 0 0.348563 1.249081 2.248627 13 1 0 1.152455 2.442948 0.197403 14 1 0 1.152601 -2.445794 0.187886 15 6 0 -0.278010 -0.705301 -1.026692 16 1 0 0.139697 -1.350960 -1.803438 17 6 0 -0.275317 0.703132 -1.027286 18 1 0 0.145739 1.346510 -1.803989 19 6 0 -1.463650 1.141068 -0.243824 20 6 0 -1.468516 -1.137675 -0.243095 21 8 0 -2.153594 0.003260 0.219230 22 8 0 -1.944174 2.221903 0.056847 23 8 0 -1.953497 -2.216325 0.058233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577106 0.8586496 0.6514240 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6703093527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515029391549E-01 A.U. after 11 cycles Convg = 0.2312D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031778 0.000002362 0.000107101 2 6 -0.000003053 0.000034789 -0.000009815 3 6 -0.000043605 -0.000079990 -0.000063617 4 6 -0.000017850 0.000028307 -0.000051310 5 1 0.000010137 0.000002316 -0.000066042 6 1 0.000051082 -0.000020481 0.000009185 7 1 -0.000022123 -0.000050957 0.000057235 8 1 0.000051972 -0.000011819 -0.000000602 9 6 0.000002799 -0.000061963 -0.000020682 10 1 0.000015282 -0.000006345 0.000001615 11 6 -0.000018031 0.000072343 -0.000049107 12 1 0.000015762 0.000002723 0.000001568 13 1 0.000022075 -0.000022933 -0.000048795 14 1 0.000005950 -0.000006271 -0.000008802 15 6 0.000023533 -0.000079539 0.000054886 16 1 -0.000054250 0.000007778 0.000025219 17 6 -0.000117023 0.000186799 0.000158160 18 1 -0.000023952 0.000026060 0.000059247 19 6 0.000035196 -0.000032579 -0.000155294 20 6 0.000100908 0.000013675 -0.000039032 21 8 0.000086986 -0.000015529 -0.000079823 22 8 -0.000072633 0.000318540 0.000071179 23 8 -0.000080939 -0.000307285 0.000047525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318540 RMS 0.000078246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328731 RMS 0.000036630 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03462 -0.00025 0.00267 0.00467 0.00746 Eigenvalues --- 0.00838 0.01057 0.01290 0.01671 0.01741 Eigenvalues --- 0.01954 0.02283 0.02636 0.02779 0.02809 Eigenvalues --- 0.03027 0.03139 0.03736 0.03964 0.04122 Eigenvalues --- 0.04489 0.04820 0.05024 0.06155 0.06334 Eigenvalues --- 0.06541 0.07190 0.07772 0.07919 0.09131 Eigenvalues --- 0.09268 0.09319 0.09719 0.10613 0.11724 Eigenvalues --- 0.13372 0.13806 0.16000 0.18782 0.21494 Eigenvalues --- 0.22605 0.24771 0.24997 0.25343 0.25945 Eigenvalues --- 0.26497 0.26949 0.27913 0.28113 0.30879 Eigenvalues --- 0.30928 0.31237 0.32566 0.33576 0.33652 Eigenvalues --- 0.34641 0.35682 0.38179 0.42817 0.47551 Eigenvalues --- 0.56742 0.95588 1.00527 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33735 -0.32711 -0.23747 -0.22388 -0.15225 R15 R5 D41 D1 D53 1 -0.14565 -0.13912 0.13711 -0.13379 -0.13308 RFO step: Lambda0=4.762548407D-08 Lambda=-2.51849092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404219 RMS(Int)= 0.00203752 Iteration 2 RMS(Cart)= 0.00090752 RMS(Int)= 0.00048853 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00048849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81690 -0.00001 0.00000 0.00006 0.00046 2.81736 R2 2.87805 -0.00002 0.00000 -0.00504 -0.00432 2.87374 R3 2.12808 -0.00002 0.00000 0.00027 0.00027 2.12835 R4 2.12105 0.00000 0.00000 0.00003 0.00098 2.12203 R5 5.15316 0.00001 0.00000 0.02978 0.02920 5.18235 R6 5.03963 0.00003 0.00000 0.01690 0.01647 5.05610 R7 2.63273 -0.00002 0.00000 -0.00082 -0.00088 2.63185 R8 2.08317 0.00001 0.00000 -0.00026 -0.00022 2.08295 R9 4.08349 -0.00001 0.00000 0.00709 0.00734 4.09083 R10 4.53246 -0.00001 0.00000 0.00951 0.00980 4.54226 R11 2.81664 -0.00002 0.00000 -0.00079 -0.00074 2.81590 R12 2.63257 -0.00003 0.00000 -0.00168 -0.00172 2.63086 R13 2.08320 0.00001 0.00000 -0.00065 -0.00068 2.08252 R14 4.08809 -0.00003 0.00000 -0.00925 -0.00895 4.07913 R15 4.53832 -0.00003 0.00000 -0.00105 -0.00067 4.53765 R16 2.12799 -0.00001 0.00000 -0.00167 -0.00167 2.12633 R17 2.12122 0.00000 0.00000 0.00261 0.00368 2.12490 R18 5.15058 0.00001 0.00000 -0.03276 -0.03317 5.11741 R19 5.03223 0.00003 0.00000 -0.00915 -0.00947 5.02276 R20 5.13948 0.00002 0.00000 0.10656 0.10570 5.24518 R21 5.13430 0.00001 0.00000 -0.13609 -0.13674 4.99756 R22 2.07990 0.00000 0.00000 -0.00006 -0.00006 2.07984 R23 2.64015 0.00007 0.00000 0.00351 0.00335 2.64350 R24 5.11367 -0.00001 0.00000 -0.00434 -0.00383 5.10984 R25 2.07993 0.00000 0.00000 0.00044 0.00044 2.08037 R26 5.11775 -0.00002 0.00000 -0.01874 -0.01828 5.09947 R27 4.84204 -0.00005 0.00000 0.01048 0.01051 4.85254 R28 4.83680 -0.00001 0.00000 0.00717 0.00733 4.84413 R29 2.06550 -0.00003 0.00000 -0.00130 -0.00132 2.06419 R30 2.66156 0.00021 0.00000 0.00615 0.00535 2.66691 R31 2.81454 -0.00003 0.00000 -0.00677 -0.00689 2.80765 R32 2.06533 -0.00003 0.00000 -0.00124 -0.00116 2.06417 R33 2.81419 -0.00003 0.00000 -0.00445 -0.00446 2.80973 R34 2.66247 0.00011 0.00000 0.00172 0.00192 2.66439 R35 2.30633 0.00033 0.00000 0.00365 0.00365 2.30997 R36 2.66231 0.00009 0.00000 0.00140 0.00155 2.66385 R37 2.30631 0.00031 0.00000 0.00351 0.00351 2.30982 A1 1.98225 0.00000 0.00000 0.00208 0.00083 1.98309 A2 1.87497 0.00001 0.00000 -0.00038 0.00062 1.87559 A3 1.92106 0.00000 0.00000 0.00242 0.00215 1.92322 A4 1.90370 -0.00001 0.00000 0.00738 0.00759 1.91128 A5 1.91867 0.00000 0.00000 -0.00491 -0.00400 1.91467 A6 1.55093 0.00001 0.00000 -0.03237 -0.03266 1.51827 A7 1.79497 0.00000 0.00000 -0.04895 -0.04919 1.74578 A8 1.85853 -0.00001 0.00000 -0.00700 -0.00758 1.85094 A9 2.75827 0.00001 0.00000 0.00826 0.00732 2.76560 A10 2.57532 0.00001 0.00000 0.04337 0.04336 2.61868 A11 0.96935 0.00001 0.00000 0.03302 0.03360 1.00294 A12 2.09286 -0.00001 0.00000 -0.00624 -0.00604 2.08682 A13 2.02903 0.00000 0.00000 -0.00034 -0.00033 2.02870 A14 2.09370 0.00001 0.00000 0.00412 0.00403 2.09773 A15 2.16001 -0.00001 0.00000 -0.00502 -0.00502 2.15498 A16 1.42316 0.00000 0.00000 0.00796 0.00795 1.43111 A17 2.09329 -0.00001 0.00000 0.01034 0.01039 2.10368 A18 2.02965 0.00000 0.00000 -0.00561 -0.00556 2.02409 A19 2.09346 0.00001 0.00000 -0.00285 -0.00283 2.09062 A20 2.15973 0.00001 0.00000 -0.00597 -0.00603 2.15370 A21 1.42646 -0.00002 0.00000 0.00203 0.00207 1.42853 A22 1.98175 0.00002 0.00000 0.00056 -0.00066 1.98109 A23 1.90446 -0.00003 0.00000 0.00972 0.00936 1.91381 A24 1.91874 0.00000 0.00000 -0.00534 -0.00458 1.91416 A25 1.54863 0.00004 0.00000 0.03459 0.03428 1.58291 A26 1.79098 0.00003 0.00000 0.04929 0.04894 1.83992 A27 1.87623 0.00000 0.00000 0.01367 0.01583 1.89206 A28 1.92075 0.00000 0.00000 -0.00683 -0.00713 1.91362 A29 1.85723 0.00001 0.00000 -0.01202 -0.01326 1.84396 A30 2.76150 -0.00001 0.00000 -0.00664 -0.01124 2.75025 A31 2.57759 0.00000 0.00000 -0.06644 -0.06693 2.51066 A32 0.96676 0.00001 0.00000 -0.04498 -0.04394 0.92282 A33 2.10714 0.00000 0.00000 0.00592 0.00601 2.11315 A34 2.06324 0.00000 0.00000 -0.00274 -0.00301 2.06023 A35 2.10016 0.00001 0.00000 -0.00217 -0.00200 2.09815 A36 2.07179 0.00000 0.00000 0.00040 0.00051 2.07230 A37 1.57386 0.00000 0.00000 0.00079 0.00065 1.57451 A38 2.06341 0.00000 0.00000 0.00239 0.00215 2.06557 A39 2.10704 0.00000 0.00000 0.00160 0.00160 2.10864 A40 2.10007 0.00000 0.00000 -0.00308 -0.00287 2.09720 A41 1.57192 0.00002 0.00000 -0.00023 -0.00039 1.57152 A42 2.07367 -0.00001 0.00000 0.00471 0.00478 2.07844 A43 0.95500 -0.00001 0.00000 -0.00462 -0.00450 0.95050 A44 0.86106 0.00000 0.00000 -0.00384 -0.00370 0.85736 A45 1.58960 -0.00001 0.00000 0.01167 0.01135 1.60095 A46 2.31968 -0.00001 0.00000 -0.00529 -0.00513 2.31455 A47 0.88582 -0.00001 0.00000 -0.01627 -0.01603 0.86979 A48 1.87685 -0.00001 0.00000 0.00280 0.00257 1.87942 A49 1.74671 -0.00001 0.00000 -0.00221 -0.00212 1.74460 A50 1.35047 -0.00001 0.00000 -0.01323 -0.01314 1.33733 A51 0.98337 0.00000 0.00000 -0.01848 -0.01816 0.96521 A52 0.91891 0.00001 0.00000 -0.00707 -0.00636 0.91255 A53 1.73012 -0.00001 0.00000 0.02659 0.02595 1.75606 A54 2.55238 -0.00002 0.00000 -0.02904 -0.02883 2.52356 A55 0.84602 0.00000 0.00000 0.00073 0.00063 0.84665 A56 2.08124 0.00000 0.00000 0.00385 0.00367 2.08490 A57 1.56927 -0.00001 0.00000 -0.00617 -0.00620 1.56307 A58 1.42372 0.00001 0.00000 0.00722 0.00752 1.43124 A59 1.28901 0.00000 0.00000 0.00881 0.00887 1.29788 A60 2.31738 -0.00001 0.00000 0.00190 0.00160 2.31898 A61 1.57050 -0.00002 0.00000 -0.00955 -0.00951 1.56099 A62 2.20146 0.00000 0.00000 -0.00257 -0.00260 2.19886 A63 2.10350 -0.00003 0.00000 -0.00207 -0.00234 2.10117 A64 1.86717 0.00004 0.00000 0.00301 0.00333 1.87050 A65 0.88627 0.00000 0.00000 0.01978 0.01986 0.90613 A66 1.87845 -0.00003 0.00000 -0.00373 -0.00397 1.87448 A67 1.74233 0.00001 0.00000 0.01909 0.01924 1.76158 A68 0.95490 -0.00001 0.00000 0.00783 0.00787 0.96277 A69 0.86105 0.00000 0.00000 0.00080 0.00082 0.86187 A70 1.59402 -0.00003 0.00000 -0.01376 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0.42515 D162 -0.00642 0.00001 0.00000 -0.01653 -0.01642 -0.02284 D163 3.12508 0.00000 0.00000 -0.02283 -0.02262 3.10246 D164 -1.94861 0.00002 0.00000 0.00014 0.00006 -1.94855 D165 1.20341 0.00001 0.00000 0.00720 0.00715 1.21056 D166 -1.88555 0.00000 0.00000 0.00850 0.00864 -1.87691 D167 1.26647 -0.00001 0.00000 0.01556 0.01573 1.28220 D168 -2.42608 0.00000 0.00000 -0.00688 -0.00662 -2.43270 D169 0.72594 -0.00002 0.00000 0.00018 0.00046 0.72640 D170 -1.51645 0.00002 0.00000 -0.00437 -0.00458 -1.52103 D171 1.63557 0.00001 0.00000 0.00269 0.00251 1.63808 D172 -2.35295 0.00001 0.00000 -0.00073 -0.00086 -2.35382 D173 0.79906 0.00000 0.00000 0.00632 0.00623 0.80529 D174 0.00586 0.00000 0.00000 0.00424 0.00410 0.00996 D175 -3.12531 -0.00001 0.00000 0.01130 0.01119 -3.11412 D176 2.68813 0.00001 0.00000 -0.01417 -0.01416 2.67397 D177 -0.44304 0.00000 0.00000 -0.00712 -0.00707 -0.45012 D178 -0.00988 0.00000 0.00000 -0.01466 -0.01453 -0.02441 D179 3.12347 0.00001 0.00000 -0.02028 -0.02018 3.10328 D180 0.01009 -0.00001 0.00000 0.01921 0.01909 0.02918 D181 -3.12352 0.00000 0.00000 0.02423 0.02406 -3.09946 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.200474 0.001800 NO RMS Displacement 0.024391 0.001200 NO Predicted change in Energy=-6.630610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412540 -0.793193 -0.467056 2 6 0 1.280585 -1.373012 0.310902 3 6 0 1.327885 1.341347 0.312703 4 6 0 2.402642 0.726688 -0.516469 5 1 0 3.368352 -1.147726 0.011722 6 1 0 2.416712 -1.205904 -1.511384 7 1 0 3.394609 1.123281 -0.163200 8 1 0 2.300813 1.070134 -1.582329 9 6 0 0.812785 -0.708894 1.442170 10 1 0 0.287923 -1.251519 2.243051 11 6 0 0.848581 0.689521 1.445655 12 1 0 0.365349 1.253160 2.258516 13 1 0 1.210315 2.433010 0.218372 14 1 0 1.115155 -2.456732 0.196291 15 6 0 -0.267919 -0.685101 -1.036375 16 1 0 0.162252 -1.317752 -1.816034 17 6 0 -0.259133 0.725975 -1.014767 18 1 0 0.159446 1.377954 -1.784742 19 6 0 -1.454874 1.158907 -0.244391 20 6 0 -1.473584 -1.127731 -0.289456 21 8 0 -2.149279 0.011979 0.191806 22 8 0 -1.939647 2.239792 0.057118 23 8 0 -1.977652 -2.211692 -0.034555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490883 0.000000 3 C 2.518087 2.714771 0.000000 4 C 1.520716 2.520376 1.490112 0.000000 5 H 1.126277 2.121093 3.232581 2.173708 0.000000 6 H 1.122928 2.153935 3.316824 2.173698 1.796901 7 H 2.174779 3.305352 2.131991 1.125204 2.277885 8 H 2.174467 3.254866 2.147391 1.124448 2.932498 9 C 2.492281 1.392715 2.396771 2.902551 2.961364 10 H 3.474009 2.175623 3.395691 4.000036 3.805081 11 C 2.881471 2.393394 1.392189 2.503282 3.432330 12 H 3.975839 3.395237 2.172657 3.482567 4.453129 13 H 3.510491 3.807795 1.102021 2.207526 4.185869 14 H 2.211470 1.102249 3.805812 3.507109 2.612367 15 C 2.742384 2.164773 2.910858 3.065183 3.812479 16 H 2.675574 2.403660 3.600143 3.299690 3.694411 17 C 3.121809 2.921280 2.158584 2.708015 4.209879 18 H 3.395086 3.635449 2.401221 2.657930 4.461324 19 C 4.337876 3.768515 2.843833 3.891179 5.352538 20 C 3.904538 2.829495 3.782482 4.302968 4.851335 21 O 4.678952 3.700858 3.724582 4.661808 5.641064 22 O 5.330599 4.846303 3.398425 4.634000 6.296998 23 O 4.633895 3.382135 4.865311 5.296536 5.451048 6 7 8 9 10 6 H 0.000000 7 H 2.863387 0.000000 8 H 2.280092 1.792524 0.000000 9 C 3.397510 3.549633 3.811398 0.000000 10 H 4.316202 4.591429 4.906662 1.100606 0.000000 11 C 3.846525 3.042832 3.379724 1.398878 2.172053 12 H 4.946436 3.880463 4.304835 2.171699 2.505923 13 H 4.205846 2.575292 2.507816 3.395183 4.304171 14 H 2.484909 4.259301 4.124083 2.167620 2.515169 15 C 2.775629 4.176936 3.158686 2.704010 3.374081 16 H 2.277699 4.374773 3.214041 3.377838 4.061570 17 C 3.337503 3.772645 2.644597 3.040459 3.850082 18 H 3.441845 3.627745 2.172826 3.898043 4.811834 19 C 4.710285 4.850294 3.987874 3.387543 3.877482 20 C 4.078434 5.364914 4.555019 2.898523 3.087365 21 O 5.023183 5.665308 4.906176 3.294980 3.426950 22 O 5.771558 5.454303 4.694398 4.264856 4.682908 23 O 4.743740 6.324539 5.609924 3.496521 3.352946 11 12 13 14 15 11 C 0.000000 12 H 1.100883 0.000000 13 H 2.162597 2.503637 0.000000 14 H 3.395715 4.310252 4.890717 0.000000 15 C 3.049038 3.874814 3.671809 2.563403 0.000000 16 H 3.890862 4.822115 4.393798 2.500950 1.092320 17 C 2.698525 3.373764 2.567855 3.672186 1.411268 18 H 3.374064 4.050420 2.495983 4.420711 2.235819 19 C 2.895252 3.096230 2.990104 4.457813 2.331623 20 C 3.421325 3.942395 4.487770 2.950214 1.485744 21 O 3.319392 3.483558 4.141131 4.092808 2.352416 22 O 3.479308 3.336555 3.159999 5.604330 3.541948 23 O 4.312268 4.770013 5.639181 3.111075 2.501462 16 17 18 19 20 16 H 0.000000 17 C 2.235266 0.000000 18 H 2.695889 1.092312 0.000000 19 C 3.349478 1.486845 2.242029 0.000000 20 C 2.245553 2.331779 3.343819 2.287159 0.000000 21 O 3.338081 2.353351 3.332093 1.409933 1.409651 22 O 4.536827 2.502940 2.922568 1.222384 3.417241 23 O 2.924378 3.541752 4.529448 3.417348 1.222305 21 22 23 21 O 0.000000 22 O 2.241704 0.000000 23 O 2.241742 4.452590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413908 -0.772871 -0.485081 2 6 0 1.300275 -1.352870 0.318755 3 6 0 1.317007 1.361540 0.277718 4 6 0 2.386150 0.745846 -0.557920 5 1 0 3.380682 -1.109281 -0.015319 6 1 0 2.407172 -1.201841 -1.522822 7 1 0 3.378737 1.158855 -0.225840 8 1 0 2.264588 1.071387 -1.627326 9 6 0 0.841927 -0.676291 1.446502 10 1 0 0.335203 -1.212045 2.263528 11 6 0 0.862010 0.722317 1.427745 12 1 0 0.384622 1.293270 2.238951 13 1 0 1.185751 2.450225 0.168239 14 1 0 1.145378 -2.440014 0.223483 15 6 0 -0.275783 -0.703306 -1.015543 16 1 0 0.149827 -1.343325 -1.791685 17 6 0 -0.282577 0.707945 -1.015971 18 1 0 0.117111 1.352345 -1.802193 19 6 0 -1.471511 1.139688 -0.234472 20 6 0 -1.465122 -1.147443 -0.243757 21 8 0 -2.146372 -0.007850 0.229889 22 8 0 -1.963887 2.219754 0.057499 23 8 0 -1.953090 -2.232768 0.035504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546077 0.8568444 0.6491337 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4049381679 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511930248816E-01 A.U. after 15 cycles Convg = 0.3000D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159463 -0.001514843 -0.001093281 2 6 -0.000108680 -0.000076984 -0.000548251 3 6 0.000093166 0.000518589 -0.000357143 4 6 0.000208465 0.000918697 -0.001926040 5 1 -0.000138718 0.000493408 0.000534737 6 1 -0.000570539 -0.000097175 0.000079667 7 1 -0.000249950 -0.000554948 0.001593698 8 1 0.000267488 -0.000064302 0.000213275 9 6 0.000331644 0.002328428 0.000477630 10 1 0.000086225 -0.000183395 -0.000300396 11 6 0.000054054 -0.002355085 0.001343480 12 1 -0.000120887 0.000090654 -0.000372693 13 1 -0.000340192 0.000416188 -0.000229185 14 1 -0.000185459 0.000035271 0.000109457 15 6 0.002523963 0.001737349 -0.001336372 16 1 0.000644280 -0.000060282 -0.000340957 17 6 0.000962370 -0.001637386 -0.001136921 18 1 0.000741613 0.000241024 -0.000468809 19 6 -0.001974532 0.000643317 0.001342720 20 6 -0.001491197 -0.000701817 0.001464004 21 8 -0.003359613 0.000223781 0.001412562 22 8 0.001304901 -0.004781312 -0.000402119 23 8 0.001162137 0.004380821 -0.000059064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781312 RMS 0.001282939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004844524 RMS 0.000577962 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 17 18 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03488 -0.00025 0.00177 0.00532 0.00750 Eigenvalues --- 0.00825 0.01066 0.01287 0.01631 0.01723 Eigenvalues --- 0.01926 0.02272 0.02627 0.02778 0.02829 Eigenvalues --- 0.03017 0.03132 0.03738 0.03975 0.04135 Eigenvalues --- 0.04424 0.04802 0.05007 0.06132 0.06261 Eigenvalues --- 0.06506 0.07147 0.07765 0.07922 0.08932 Eigenvalues --- 0.09139 0.09469 0.09854 0.11107 0.11773 Eigenvalues --- 0.13367 0.13819 0.16027 0.18827 0.21440 Eigenvalues --- 0.22532 0.24744 0.24994 0.25351 0.25943 Eigenvalues --- 0.26480 0.26933 0.27869 0.28120 0.30879 Eigenvalues --- 0.30927 0.31250 0.32542 0.33576 0.33645 Eigenvalues --- 0.34661 0.35693 0.38207 0.42832 0.47576 Eigenvalues --- 0.56762 0.95589 1.00625 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33677 -0.32580 -0.23830 -0.22380 -0.15165 R15 R5 D41 D53 D1 1 -0.14468 -0.13834 0.13661 -0.13563 -0.13477 RFO step: Lambda0=6.296854965D-07 Lambda=-6.49253797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02133937 RMS(Int)= 0.01188866 Iteration 2 RMS(Cart)= 0.00407181 RMS(Int)= 0.00090071 Iteration 3 RMS(Cart)= 0.00008542 RMS(Int)= 0.00089547 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00089547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81736 -0.00025 0.00000 -0.00125 -0.00092 2.81644 R2 2.87374 0.00032 0.00000 0.01114 0.01214 2.88588 R3 2.12835 -0.00005 0.00000 0.00190 0.00190 2.13025 R4 2.12203 -0.00005 0.00000 -0.00526 -0.00415 2.11788 R5 5.18235 -0.00011 0.00000 0.03892 0.03894 5.22130 R6 5.05610 -0.00041 0.00000 -0.00909 -0.00949 5.04661 R7 2.63185 0.00033 0.00000 0.00138 0.00211 2.63396 R8 2.08295 -0.00016 0.00000 -0.00023 -0.00071 2.08224 R9 4.09083 -0.00001 0.00000 -0.02479 -0.02443 4.06640 R10 4.54226 -0.00004 0.00000 -0.05473 -0.05489 4.48737 R11 2.81590 0.00008 0.00000 0.00388 0.00409 2.81999 R12 2.63086 0.00058 0.00000 0.00059 0.00065 2.63151 R13 2.08252 0.00012 0.00000 0.00265 0.00274 2.08526 R14 4.07913 0.00008 0.00000 0.02379 0.02356 4.10269 R15 4.53765 0.00001 0.00000 -0.04492 -0.04514 4.49251 R16 2.12633 0.00008 0.00000 0.00273 0.00273 2.12906 R17 2.12490 -0.00012 0.00000 -0.00541 -0.00524 2.11966 R18 5.11741 0.00003 0.00000 0.02264 0.02194 5.13935 R19 5.02276 -0.00020 0.00000 -0.02661 -0.02671 4.99605 R20 5.24518 -0.00005 0.00000 0.18096 0.18099 5.42616 R21 4.99756 0.00022 0.00000 0.02749 0.02682 5.02438 R22 2.07984 -0.00017 0.00000 -0.00119 -0.00119 2.07866 R23 2.64350 -0.00201 0.00000 -0.00655 -0.00640 2.63710 R24 5.10984 0.00000 0.00000 -0.01613 -0.01692 5.09292 R25 2.08037 -0.00018 0.00000 -0.00114 -0.00114 2.07923 R26 5.09947 0.00016 0.00000 0.00315 0.00279 5.10226 R27 4.85254 0.00025 0.00000 0.02037 0.02051 4.87306 R28 4.84413 0.00005 0.00000 -0.03719 -0.03567 4.80846 R29 2.06419 0.00060 0.00000 0.00367 0.00450 2.06869 R30 2.66691 -0.00269 0.00000 -0.01270 -0.01403 2.65288 R31 2.80765 0.00225 0.00000 0.01666 0.01666 2.82431 R32 2.06417 0.00074 0.00000 0.00382 0.00428 2.06846 R33 2.80973 0.00212 0.00000 0.01322 0.01316 2.82289 R34 2.66439 -0.00078 0.00000 -0.00355 -0.00346 2.66093 R35 2.30997 -0.00484 0.00000 -0.00970 -0.00970 2.30027 R36 2.66385 -0.00052 0.00000 -0.00415 -0.00403 2.65982 R37 2.30982 -0.00438 0.00000 -0.00861 -0.00861 2.30121 A1 1.98309 -0.00030 0.00000 -0.00773 -0.00895 1.97413 A2 1.87559 0.00003 0.00000 -0.02171 -0.01848 1.85710 A3 1.92322 0.00001 0.00000 0.01445 0.01446 1.93767 A4 1.91128 0.00014 0.00000 -0.03010 -0.03700 1.87428 A5 1.91467 0.00011 0.00000 0.01777 0.01872 1.93339 A6 1.51827 -0.00029 0.00000 -0.02489 -0.02552 1.49275 A7 1.74578 -0.00017 0.00000 -0.03508 -0.03579 1.70998 A8 1.85094 0.00003 0.00000 0.02857 0.03126 1.88221 A9 2.76560 0.00007 0.00000 -0.01572 -0.02497 2.74063 A10 2.61868 0.00004 0.00000 0.07856 0.08023 2.69891 A11 1.00294 -0.00011 0.00000 0.06624 0.06736 1.07030 A12 2.08682 0.00014 0.00000 -0.01188 -0.01211 2.07471 A13 2.02870 -0.00008 0.00000 0.00163 0.00168 2.03038 A14 2.09773 -0.00007 0.00000 0.00203 0.00196 2.09969 A15 2.15498 0.00006 0.00000 0.00984 0.00918 2.16416 A16 1.43111 0.00003 0.00000 -0.00320 -0.00229 1.42881 A17 2.10368 -0.00006 0.00000 0.00026 0.00028 2.10396 A18 2.02409 0.00009 0.00000 0.00107 0.00102 2.02511 A19 2.09062 0.00001 0.00000 0.00246 0.00251 2.09314 A20 2.15370 0.00006 0.00000 -0.00359 -0.00385 2.14985 A21 1.42853 -0.00003 0.00000 -0.00954 -0.00943 1.41910 A22 1.98109 -0.00017 0.00000 -0.00051 -0.00081 1.98028 A23 1.91381 0.00011 0.00000 -0.02401 -0.02539 1.88842 A24 1.91416 0.00004 0.00000 0.01432 0.01477 1.92893 A25 1.58291 -0.00029 0.00000 0.02008 0.02008 1.60299 A26 1.83992 -0.00015 0.00000 0.03521 0.03514 1.87506 A27 1.89206 -0.00002 0.00000 -0.02568 -0.02584 1.86622 A28 1.91362 0.00001 0.00000 0.01020 0.00999 1.92361 A29 1.84396 0.00005 0.00000 0.02717 0.02784 1.87181 A30 2.75025 0.00011 0.00000 -0.01203 -0.01254 2.73772 A31 2.51066 0.00005 0.00000 0.00043 0.00015 2.51081 A32 0.92282 -0.00004 0.00000 0.00980 0.01008 0.93290 A33 2.11315 -0.00004 0.00000 -0.00235 -0.00256 2.11059 A34 2.06023 0.00018 0.00000 0.00096 0.00101 2.06124 A35 2.09815 -0.00017 0.00000 -0.00072 -0.00061 2.09755 A36 2.07230 -0.00004 0.00000 -0.01465 -0.01460 2.05770 A37 1.57451 -0.00002 0.00000 0.00630 0.00607 1.58058 A38 2.06557 0.00009 0.00000 0.00055 0.00036 2.06592 A39 2.10864 -0.00006 0.00000 -0.00222 -0.00218 2.10647 A40 2.09720 -0.00006 0.00000 -0.00030 -0.00024 2.09696 A41 1.57152 -0.00012 0.00000 -0.00779 -0.00800 1.56353 A42 2.07844 -0.00004 0.00000 -0.00996 -0.00992 2.06852 A43 0.95050 0.00007 0.00000 -0.00596 -0.00582 0.94468 A44 0.85736 -0.00009 0.00000 -0.00111 -0.00136 0.85600 A45 1.60095 0.00036 0.00000 0.01995 0.02027 1.62122 A46 2.31455 0.00005 0.00000 -0.01225 -0.01217 2.30238 A47 0.86979 -0.00005 0.00000 -0.02401 -0.02454 0.84526 A48 1.87942 0.00022 0.00000 0.01139 0.01182 1.89124 A49 1.74460 0.00012 0.00000 -0.00586 -0.00566 1.73894 A50 1.33733 0.00006 0.00000 -0.01995 -0.02030 1.31703 A51 0.96521 -0.00010 0.00000 -0.02130 -0.02147 0.94374 A52 0.91255 -0.00020 0.00000 -0.01748 -0.01662 0.89593 A53 1.75606 0.00040 0.00000 0.03208 0.03179 1.78785 A54 2.52356 0.00024 0.00000 -0.03285 -0.03283 2.49073 A55 0.84665 0.00001 0.00000 0.00533 0.00536 0.85201 A56 2.08490 -0.00008 0.00000 -0.01534 -0.01558 2.06932 A57 1.56307 0.00007 0.00000 0.00067 0.00092 1.56399 A58 1.43124 -0.00017 0.00000 -0.00086 -0.00070 1.43054 A59 1.29788 -0.00009 0.00000 -0.01104 -0.01101 1.28687 A60 2.31898 0.00017 0.00000 0.01520 0.01522 2.33420 A61 1.56099 0.00031 0.00000 -0.01206 -0.01189 1.54910 A62 2.19886 0.00016 0.00000 0.00097 0.00108 2.19994 A63 2.10117 0.00057 0.00000 0.01445 0.01410 2.11526 A64 1.87050 -0.00077 0.00000 -0.00760 -0.00751 1.86298 A65 0.90613 -0.00004 0.00000 -0.00233 -0.00221 0.90392 A66 1.87448 0.00022 0.00000 -0.00897 -0.00918 1.86529 A67 1.76158 0.00016 0.00000 0.01959 0.01964 1.78121 A68 0.96277 0.00009 0.00000 -0.00171 -0.00155 0.96123 A69 0.86187 0.00004 0.00000 -0.00246 -0.00235 0.85952 A70 1.58000 0.00023 0.00000 -0.01666 -0.01690 1.56309 A71 2.33931 0.00014 0.00000 0.01591 0.01591 2.35522 A72 1.36952 0.00006 0.00000 -0.00356 -0.00338 1.36615 A73 1.00347 -0.00001 0.00000 0.00023 0.00021 1.00368 A74 1.70405 0.00024 0.00000 -0.02541 -0.02542 1.67863 A75 0.92743 -0.00014 0.00000 -0.01345 -0.01288 0.91455 A76 2.59016 0.00033 0.00000 0.02884 0.02853 2.61869 A77 0.84495 0.00010 0.00000 -0.00070 -0.00064 0.84431 A78 1.57381 0.00006 0.00000 0.00022 0.00009 1.57390 A79 2.08687 -0.00008 0.00000 -0.03696 -0.03673 2.05014 A80 1.43199 -0.00011 0.00000 0.00852 0.00876 1.44076 A81 2.31257 0.00022 0.00000 -0.01029 -0.01062 2.30195 A82 1.28954 -0.00017 0.00000 -0.03802 -0.03791 1.25163 A83 1.58863 0.00031 0.00000 0.02722 0.02719 1.61581 A84 2.19986 0.00014 0.00000 0.00789 0.00709 2.20696 A85 1.86927 -0.00069 0.00000 -0.00657 -0.00615 1.86312 A86 2.09395 0.00052 0.00000 0.01518 0.01498 2.10893 A87 1.89602 0.00213 0.00000 0.01870 0.01839 1.91440 A88 2.35210 0.00017 0.00000 0.00015 0.00022 2.35232 A89 2.03496 -0.00230 0.00000 -0.01914 -0.01905 2.01590 A90 1.89625 0.00206 0.00000 0.01792 0.01775 1.91400 A91 2.35137 0.00027 0.00000 -0.00033 -0.00026 2.35112 A92 2.03546 -0.00233 0.00000 -0.01766 -0.01758 2.01788 A93 1.89230 -0.00273 0.00000 -0.02286 -0.02297 1.86933 D1 -0.61671 -0.00005 0.00000 -0.06332 -0.06265 -0.67936 D2 2.91686 -0.00002 0.00000 -0.04193 -0.04137 2.87549 D3 1.50058 -0.00005 0.00000 -0.12149 -0.12625 1.37433 D4 -1.24904 -0.00001 0.00000 -0.10010 -0.10497 -1.35401 D5 -2.77336 0.00001 0.00000 -0.09212 -0.09199 -2.86535 D6 0.76021 0.00004 0.00000 -0.07074 -0.07071 0.68950 D7 0.08126 -0.00008 0.00000 0.06730 0.06734 0.14861 D8 2.20007 -0.00013 0.00000 0.01643 0.01632 2.21639 D9 -2.06570 0.00000 0.00000 0.04364 0.04352 -2.02218 D10 -0.77388 0.00000 0.00000 0.05365 0.05372 -0.72016 D11 -1.09693 -0.00007 0.00000 0.06396 0.06445 -1.03248 D12 -2.01595 -0.00001 0.00000 0.12159 0.12095 -1.89500 D13 0.10286 -0.00007 0.00000 0.07072 0.06993 0.17278 D14 2.12027 0.00007 0.00000 0.09793 0.09713 2.21739 D15 -2.87109 0.00007 0.00000 0.10794 0.10733 -2.76376 D16 3.08904 0.00000 0.00000 0.11824 0.11806 -3.07608 D17 2.24257 -0.00019 0.00000 0.09425 0.09434 2.33691 D18 -1.92181 -0.00025 0.00000 0.04338 0.04332 -1.87849 D19 0.09560 -0.00011 0.00000 0.07059 0.07052 0.16612 D20 1.38743 -0.00011 0.00000 0.08061 0.08072 1.46815 D21 1.06438 -0.00018 0.00000 0.09091 0.09145 1.15583 D22 0.87815 -0.00010 0.00000 0.03000 0.02988 0.90802 D23 2.99695 -0.00016 0.00000 -0.02087 -0.02115 2.97580 D24 -1.26882 -0.00002 0.00000 0.00634 0.00605 -1.26277 D25 0.02300 -0.00002 0.00000 0.01635 0.01625 0.03926 D26 -0.30005 -0.00009 0.00000 0.02665 0.02698 -0.27306 D27 1.21490 -0.00001 0.00000 0.03499 0.03495 1.24986 D28 -2.94948 -0.00007 0.00000 -0.01588 -0.01607 -2.96555 D29 -0.93206 0.00007 0.00000 0.01133 0.01113 -0.92094 D30 0.35976 0.00007 0.00000 0.02135 0.02133 0.38109 D31 0.03671 -0.00001 0.00000 0.03165 0.03206 0.06877 D32 -1.58392 0.00015 0.00000 -0.01807 -0.01813 -1.60204 D33 -2.67842 0.00014 0.00000 -0.02937 -0.02951 -2.70793 D34 -0.04417 -0.00001 0.00000 -0.03183 -0.03200 -0.07616 D35 -2.05846 0.00070 0.00000 -0.03575 -0.03620 -2.09466 D36 0.87760 -0.00023 0.00000 -0.28766 -0.28576 0.59184 D37 -0.21690 -0.00024 0.00000 -0.29897 -0.29714 -0.51405 D38 2.41735 -0.00039 0.00000 -0.30142 -0.29963 2.11772 D39 0.40306 0.00032 0.00000 -0.30534 -0.30384 0.09922 D40 -2.71706 -0.00001 0.00000 0.01092 0.01064 -2.70642 D41 0.58768 0.00022 0.00000 0.02565 0.02504 0.61272 D42 0.01690 -0.00004 0.00000 -0.01159 -0.01174 0.00516 D43 -2.96154 0.00018 0.00000 0.00314 0.00266 -2.95889 D44 1.78044 -0.00002 0.00000 -0.00736 -0.00673 1.77371 D45 -1.19800 0.00021 0.00000 0.00737 0.00766 -1.19033 D46 2.02849 0.00013 0.00000 0.02664 0.02654 2.05503 D47 0.49570 0.00007 0.00000 -0.04055 -0.04095 0.45475 D48 -1.63523 0.00005 0.00000 0.00901 0.00944 -1.62579 D49 2.64296 0.00001 0.00000 -0.01463 -0.01454 2.62842 D50 -3.02557 0.00018 0.00000 -0.02935 -0.02955 -3.05512 D51 1.12668 0.00017 0.00000 0.02021 0.02084 1.14752 D52 -0.87831 0.00012 0.00000 -0.00343 -0.00315 -0.88145 D53 -0.57413 -0.00014 0.00000 -0.00031 -0.00002 -0.57415 D54 2.73150 0.00014 0.00000 0.01336 0.01365 2.74515 D55 2.96148 -0.00027 0.00000 -0.01161 -0.01151 2.94997 D56 -0.01607 0.00001 0.00000 0.00206 0.00215 -0.01392 D57 1.20800 -0.00028 0.00000 0.00226 0.00232 1.21032 D58 -1.76955 0.00000 0.00000 0.01593 0.01598 -1.75357 D59 1.52341 -0.00010 0.00000 -0.02039 -0.02054 1.50287 D60 2.60662 -0.00003 0.00000 -0.01949 -0.01969 2.58693 D61 -0.04465 -0.00001 0.00000 -0.03223 -0.03244 -0.07709 D62 1.95731 -0.00071 0.00000 -0.05241 -0.05266 1.90465 D63 -1.19357 0.00037 0.00000 0.06976 0.06946 -1.12411 D64 -0.11035 0.00045 0.00000 0.07065 0.07031 -0.04004 D65 -2.76163 0.00046 0.00000 0.05791 0.05756 -2.70407 D66 -0.75966 -0.00024 0.00000 0.03773 0.03733 -0.72233 D67 0.97934 0.00006 0.00000 0.02576 0.02603 1.00538 D68 0.01823 0.00002 0.00000 0.00797 0.00831 0.02654 D69 2.99689 -0.00026 0.00000 -0.00580 -0.00547 2.99142 D70 0.82849 -0.00011 0.00000 0.01198 0.01229 0.84078 D71 -2.96166 0.00023 0.00000 0.02273 0.02278 -2.93888 D72 0.01700 -0.00005 0.00000 0.00896 0.00901 0.02600 D73 -2.15140 0.00010 0.00000 0.02674 0.02676 -2.12464 D74 -0.79830 0.00011 0.00000 0.00896 0.00897 -0.78934 D75 2.18036 -0.00017 0.00000 -0.00480 -0.00481 2.17555 D76 0.01196 -0.00002 0.00000 0.01298 0.01294 0.02491 D77 -2.50811 0.00017 0.00000 -0.00302 -0.00281 -2.51091 D78 -2.35831 0.00018 0.00000 0.00664 0.00641 -2.35191 D79 -1.39501 0.00000 0.00000 -0.00270 -0.00301 -1.39802 D80 -1.81585 0.00001 0.00000 -0.03324 -0.03299 -1.84883 D81 2.16170 -0.00021 0.00000 -0.02729 -0.02739 2.13431 D82 0.28703 0.00057 0.00000 -0.01956 -0.01970 0.26733 D83 1.59050 0.00040 0.00000 -0.00066 -0.00045 1.59005 D84 1.74029 0.00041 0.00000 0.00900 0.00876 1.74905 D85 2.70360 0.00023 0.00000 -0.00035 -0.00066 2.70294 D86 2.28276 0.00024 0.00000 -0.03089 -0.03063 2.25213 D87 -0.02287 0.00002 0.00000 -0.02494 -0.02504 -0.04791 D88 -1.89755 0.00080 0.00000 -0.01720 -0.01734 -1.91489 D89 -1.60283 -0.00022 0.00000 -0.00446 -0.00423 -1.60706 D90 -1.72911 -0.00021 0.00000 0.00100 0.00100 -1.72811 D91 -2.71489 -0.00018 0.00000 -0.00240 -0.00220 -2.71710 D92 -0.02292 0.00002 0.00000 -0.02490 -0.02491 -0.04783 D93 -2.33904 -0.00016 0.00000 -0.01555 -0.01540 -2.35444 D94 1.84890 -0.00068 0.00000 -0.03192 -0.03147 1.81743 D95 2.49654 -0.00005 0.00000 0.00512 0.00516 2.50170 D96 2.37026 -0.00004 0.00000 0.01057 0.01039 2.38065 D97 1.38448 -0.00001 0.00000 0.00717 0.00719 1.39167 D98 -2.20673 0.00019 0.00000 -0.01533 -0.01552 -2.22225 D99 1.76034 0.00001 0.00000 -0.00598 -0.00601 1.75433 D100 -0.33491 -0.00051 0.00000 -0.02234 -0.02208 -0.35699 D101 -0.48444 -0.00003 0.00000 0.02573 0.02568 -0.45877 D102 0.02476 0.00001 0.00000 0.01779 0.01785 0.04261 D103 0.43010 -0.00002 0.00000 0.01650 0.01661 0.44672 D104 -0.93801 -0.00008 0.00000 0.01945 0.01945 -0.91856 D105 -0.48140 -0.00014 0.00000 0.03742 0.03729 -0.44411 D106 1.29199 -0.00006 0.00000 -0.02616 -0.02635 1.26564 D107 -2.36447 -0.00001 0.00000 0.01019 0.01000 -2.35447 D108 0.02425 0.00002 0.00000 0.02398 0.02380 0.04805 D109 0.53346 0.00006 0.00000 0.01604 0.01597 0.54943 D110 0.93880 0.00003 0.00000 0.01475 0.01474 0.95354 D111 -0.42931 -0.00003 0.00000 0.01769 0.01757 -0.41174 D112 0.02730 -0.00009 0.00000 0.03567 0.03542 0.06271 D113 1.80068 -0.00001 0.00000 -0.02791 -0.02823 1.77245 D114 -1.85578 0.00004 0.00000 0.00843 0.00813 -1.84765 D115 -0.86627 -0.00003 0.00000 0.04108 0.04159 -0.82468 D116 -0.35706 0.00002 0.00000 0.03314 0.03376 -0.32330 D117 0.04828 -0.00002 0.00000 0.03186 0.03253 0.08080 D118 -1.31984 -0.00007 0.00000 0.03480 0.03536 -1.28447 D119 -0.86323 -0.00013 0.00000 0.05278 0.05321 -0.81002 D120 0.91016 -0.00005 0.00000 -0.01080 -0.01044 0.89972 D121 -2.74630 -0.00001 0.00000 0.02554 0.02592 -2.72038 D122 0.46542 0.00003 0.00000 0.01917 0.01913 0.48455 D123 0.97463 0.00007 0.00000 0.01123 0.01130 0.98593 D124 1.37997 0.00004 0.00000 0.00994 0.01007 1.39004 D125 0.01186 -0.00002 0.00000 0.01289 0.01290 0.02476 D126 0.46847 -0.00008 0.00000 0.03086 0.03074 0.49921 D127 2.24185 0.00000 0.00000 -0.03272 -0.03290 2.20895 D128 -1.41461 0.00005 0.00000 0.00363 0.00346 -1.41115 D129 0.04057 0.00017 0.00000 0.03590 0.03601 0.07658 D130 0.54978 0.00021 0.00000 0.02796 0.02818 0.57796 D131 0.95512 0.00018 0.00000 0.02668 0.02695 0.98207 D132 -0.41299 0.00012 0.00000 0.02962 0.02978 -0.38321 D133 0.04362 0.00006 0.00000 0.04759 0.04762 0.09124 D134 1.81701 0.00014 0.00000 -0.01599 -0.01602 1.80099 D135 -1.83945 0.00019 0.00000 0.02036 0.02034 -1.81912 D136 -1.75156 -0.00003 0.00000 0.03872 0.03868 -1.71288 D137 -1.24235 0.00002 0.00000 0.03078 0.03085 -1.21150 D138 -0.83701 -0.00001 0.00000 0.02949 0.02962 -0.80739 D139 -2.20512 -0.00007 0.00000 0.03243 0.03245 -2.17267 D140 -1.74851 -0.00013 0.00000 0.05041 0.05030 -1.69821 D141 0.02488 -0.00005 0.00000 -0.01317 -0.01335 0.01153 D142 2.65160 -0.00001 0.00000 0.02317 0.02301 2.67461 D143 1.88769 -0.00008 0.00000 0.01889 0.01908 1.90677 D144 2.39690 -0.00004 0.00000 0.01095 0.01125 2.40815 D145 2.80224 -0.00007 0.00000 0.00966 0.01002 2.81226 D146 1.43413 -0.00013 0.00000 0.01261 0.01285 1.44698 D147 1.89074 -0.00019 0.00000 0.03058 0.03070 1.92143 D148 -2.61906 -0.00011 0.00000 -0.03300 -0.03295 -2.65201 D149 0.00766 -0.00006 0.00000 0.00335 0.00341 0.01107 D150 1.88126 -0.00014 0.00000 0.00338 0.00376 1.88501 D151 -1.27663 -0.00016 0.00000 -0.00278 -0.00245 -1.27908 D152 1.93455 0.00017 0.00000 -0.00284 -0.00240 1.93215 D153 -1.22334 0.00014 0.00000 -0.00899 -0.00861 -1.23194 D154 2.42270 -0.00021 0.00000 -0.01231 -0.01262 2.41008 D155 -0.73518 -0.00024 0.00000 -0.01846 -0.01883 -0.75401 D156 1.49637 0.00027 0.00000 -0.00889 -0.00875 1.48761 D157 -1.66152 0.00025 0.00000 -0.01504 -0.01496 -1.67648 D158 2.33611 0.00021 0.00000 -0.00141 -0.00131 2.33479 D159 -0.82178 0.00019 0.00000 -0.00756 -0.00752 -0.82930 D160 -2.70014 0.00018 0.00000 -0.02491 -0.02511 -2.72525 D161 0.42515 0.00016 0.00000 -0.03106 -0.03131 0.39384 D162 -0.02284 0.00012 0.00000 -0.01052 -0.01068 -0.03352 D163 3.10246 0.00010 0.00000 -0.01667 -0.01689 3.08557 D164 -1.94855 -0.00012 0.00000 0.00865 0.00876 -1.93978 D165 1.21056 -0.00019 0.00000 0.03013 0.03016 1.24072 D166 -1.87691 0.00029 0.00000 0.02733 0.02752 -1.84939 D167 1.28220 0.00023 0.00000 0.04881 0.04891 1.33111 D168 -2.43270 0.00041 0.00000 0.03226 0.03274 -2.39996 D169 0.72640 0.00034 0.00000 0.05374 0.05414 0.78054 D170 -1.52103 -0.00017 0.00000 0.00076 0.00090 -1.52012 D171 1.63808 -0.00024 0.00000 0.02224 0.02230 1.66038 D172 -2.35382 -0.00020 0.00000 0.00577 0.00586 -2.34795 D173 0.80529 -0.00026 0.00000 0.02725 0.02726 0.83255 D174 0.00996 -0.00004 0.00000 0.00467 0.00462 0.01458 D175 -3.11412 -0.00011 0.00000 0.02614 0.02602 -3.08811 D176 2.67397 -0.00010 0.00000 0.03635 0.03622 2.71019 D177 -0.45012 -0.00016 0.00000 0.05783 0.05762 -0.39250 D178 -0.02441 0.00016 0.00000 -0.01098 -0.01088 -0.03529 D179 3.10328 0.00023 0.00000 -0.02790 -0.02758 3.07571 D180 0.02918 -0.00020 0.00000 0.01311 0.01308 0.04226 D181 -3.09946 -0.00020 0.00000 0.01789 0.01786 -3.08160 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.190935 0.001800 NO RMS Displacement 0.022994 0.001200 NO Predicted change in Energy=-4.735277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426561 -0.807929 -0.463595 2 6 0 1.268044 -1.370272 0.286663 3 6 0 1.346479 1.342421 0.299999 4 6 0 2.402766 0.716675 -0.548284 5 1 0 3.350621 -1.098938 0.112760 6 1 0 2.502166 -1.261701 -1.485561 7 1 0 3.393471 1.105145 -0.178244 8 1 0 2.291962 1.049596 -1.613667 9 6 0 0.815395 -0.703913 1.424136 10 1 0 0.274692 -1.241754 2.216803 11 6 0 0.872047 0.690384 1.435303 12 1 0 0.396799 1.256220 2.250527 13 1 0 1.235253 2.436281 0.206486 14 1 0 1.084313 -2.449854 0.164706 15 6 0 -0.271560 -0.666382 -1.041719 16 1 0 0.177968 -1.289572 -1.821419 17 6 0 -0.277790 0.737023 -1.007174 18 1 0 0.154856 1.407885 -1.756083 19 6 0 -1.480229 1.142902 -0.219227 20 6 0 -1.479374 -1.120938 -0.287881 21 8 0 -2.166553 -0.004112 0.223576 22 8 0 -1.990482 2.206916 0.079472 23 8 0 -1.983550 -2.203593 -0.050028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490396 0.000000 3 C 2.524610 2.713860 0.000000 4 C 1.527140 2.517952 1.492275 0.000000 5 H 1.127280 2.107367 3.164155 2.152176 0.000000 6 H 1.120732 2.162319 3.362334 2.191424 1.816865 7 H 2.162451 3.295645 2.115465 1.126648 2.223624 8 H 2.188877 3.242750 2.154484 1.121675 2.952543 9 C 2.483989 1.393833 2.394414 2.903146 2.881514 10 H 3.464574 2.174558 3.391286 4.001230 3.729441 11 C 2.875286 2.392174 1.392535 2.505676 3.330785 12 H 3.968262 3.393272 2.171148 3.485449 4.340724 13 H 3.520387 3.807539 1.103470 2.211291 4.120843 14 H 2.211856 1.101874 3.803733 3.503367 2.638906 15 C 2.762990 2.151846 2.907499 3.050958 3.826241 16 H 2.670550 2.374614 3.576762 3.255093 3.720635 17 C 3.161624 2.916215 2.171050 2.719627 4.217863 18 H 3.426514 3.623556 2.377336 2.643794 4.470979 19 C 4.373610 3.758321 2.880917 3.920153 5.336027 20 C 3.922395 2.817903 3.794626 4.302981 4.846634 21 O 4.713281 3.696868 3.763029 4.689774 5.625846 22 O 5.375358 4.843263 3.454171 4.681402 6.281494 23 O 4.644135 3.373521 4.877072 5.293013 5.449784 6 7 8 9 10 6 H 0.000000 7 H 2.847010 0.000000 8 H 2.324369 1.810206 0.000000 9 C 3.409202 3.533666 3.805692 0.000000 10 H 4.320825 4.579407 4.898179 1.099978 0.000000 11 C 3.872902 3.022109 3.382516 1.395493 2.168117 12 H 4.973012 3.860285 4.308867 2.168010 2.501184 13 H 4.259479 2.564731 2.520414 3.394079 4.300232 14 H 2.478990 4.252981 4.106967 2.169514 2.515173 15 C 2.871402 4.161292 3.137411 2.695055 3.353715 16 H 2.348504 4.332916 3.159721 3.359009 4.039663 17 C 3.457152 3.781639 2.658789 3.030283 3.822933 18 H 3.565071 3.615225 2.171606 3.874248 4.776900 19 C 4.821326 4.874019 4.022760 3.373612 3.834132 20 C 4.160158 5.358367 4.548836 2.893247 3.060193 21 O 5.128315 5.683817 4.936002 3.289845 3.385910 22 O 5.887658 5.501570 4.748204 4.260750 4.646775 23 O 4.803078 6.314788 5.595374 3.500898 3.341154 11 12 13 14 15 11 C 0.000000 12 H 1.100282 0.000000 13 H 2.165657 2.504726 0.000000 14 H 3.394196 4.307936 4.888645 0.000000 15 C 3.047013 3.870657 3.668108 2.544528 0.000000 16 H 3.874044 4.807254 4.371754 2.472329 1.094702 17 C 2.699999 3.367083 2.578710 3.658526 1.403844 18 H 3.348749 4.016773 2.465062 4.408568 2.234890 19 C 2.911262 3.104152 3.037746 4.430822 2.326131 20 C 3.432118 3.951509 4.501934 2.922900 1.494560 21 O 3.344203 3.502533 4.186656 4.068569 2.372883 22 O 3.511726 3.363987 3.236372 5.580962 3.530950 23 O 4.328481 4.788415 5.652868 3.085213 2.505470 16 17 18 19 20 16 H 0.000000 17 C 2.231098 0.000000 18 H 2.698347 1.094580 0.000000 19 C 3.351652 1.493807 2.259568 0.000000 20 C 2.264280 2.326630 3.349817 2.264881 0.000000 21 O 3.366184 2.373068 3.361804 1.408103 1.407517 22 O 4.532217 2.504935 2.934313 1.217252 3.386855 23 O 2.940309 3.531709 4.530583 3.388361 1.217747 21 22 23 21 O 0.000000 22 O 2.222703 0.000000 23 O 2.223975 4.412415 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439199 -0.782070 -0.458444 2 6 0 1.294609 -1.342059 0.314605 3 6 0 1.335966 1.371000 0.263239 4 6 0 2.393827 0.739636 -0.578897 5 1 0 3.371797 -1.046816 0.116822 6 1 0 2.512740 -1.258892 -1.470013 7 1 0 3.382079 1.150122 -0.226484 8 1 0 2.269850 1.045666 -1.650872 9 6 0 0.842094 -0.655083 1.439801 10 1 0 0.315247 -1.181226 2.249466 11 6 0 0.879720 0.739725 1.417573 12 1 0 0.403378 1.318266 2.223183 13 1 0 1.209005 2.460732 0.144868 14 1 0 1.124710 -2.426613 0.219719 15 6 0 -0.265200 -0.690738 -1.017016 16 1 0 0.186499 -1.326117 -1.785544 17 6 0 -0.290383 0.712879 -1.015560 18 1 0 0.126952 1.371573 -1.783713 19 6 0 -1.491854 1.121053 -0.227320 20 6 0 -1.460529 -1.143561 -0.242517 21 8 0 -2.158786 -0.024303 0.248198 22 8 0 -2.014206 2.184861 0.050462 23 8 0 -1.947878 -2.226982 0.025063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691282 0.8473891 0.6459856 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2839075253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504510613650E-01 A.U. after 14 cycles Convg = 0.9571D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773365 0.004567183 0.002015950 2 6 0.000819129 -0.001127525 0.001728163 3 6 0.000231144 -0.000093857 0.000305805 4 6 -0.000254297 -0.001466769 0.002551534 5 1 0.000696939 -0.002468941 -0.002222429 6 1 -0.000428542 0.000802559 0.000680292 7 1 0.000142652 0.000702600 -0.001668306 8 1 0.000675952 -0.000300987 0.000285779 9 6 -0.000559893 -0.002722787 -0.000533185 10 1 0.000104585 -0.000543868 0.000367006 11 6 0.000275026 0.003104506 -0.000904143 12 1 0.000014967 0.000421249 0.000224925 13 1 -0.000116563 -0.000881515 -0.000112164 14 1 -0.000279948 -0.000248923 0.000301083 15 6 -0.002603491 -0.003312045 0.000248020 16 1 -0.001607083 0.000274973 0.000553164 17 6 -0.002344855 0.003371310 0.001494712 18 1 -0.001992947 -0.000373578 0.000483918 19 6 0.002615398 -0.001188336 -0.003246816 20 6 0.003087293 0.000790965 -0.001949290 21 8 0.004942567 -0.000104451 -0.003816732 22 8 -0.001371647 0.008272864 0.002133404 23 8 -0.001273022 -0.007474627 0.001079311 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272864 RMS 0.002173025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008329883 RMS 0.001010112 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03486 -0.00031 0.00286 0.00529 0.00784 Eigenvalues --- 0.00837 0.01064 0.01310 0.01665 0.01730 Eigenvalues --- 0.01907 0.02311 0.02643 0.02786 0.02870 Eigenvalues --- 0.03026 0.03121 0.03710 0.03942 0.04096 Eigenvalues --- 0.04460 0.04806 0.04983 0.06099 0.06201 Eigenvalues --- 0.06494 0.07168 0.07367 0.07870 0.07915 Eigenvalues --- 0.09131 0.09463 0.09705 0.10701 0.11707 Eigenvalues --- 0.13330 0.13774 0.16051 0.18803 0.21454 Eigenvalues --- 0.22764 0.24797 0.24984 0.25377 0.25988 Eigenvalues --- 0.26496 0.26940 0.27993 0.28431 0.30879 Eigenvalues --- 0.30928 0.31209 0.32699 0.33576 0.33658 Eigenvalues --- 0.34578 0.35762 0.38234 0.42778 0.47594 Eigenvalues --- 0.56749 0.95589 1.00762 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33833 -0.32517 -0.23892 -0.22083 -0.15245 R15 R5 D53 D41 R10 1 -0.14373 -0.14096 -0.13588 0.13396 -0.13180 RFO step: Lambda0=9.313809902D-06 Lambda=-1.37504179D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.02578774 RMS(Int)= 0.00672346 Iteration 2 RMS(Cart)= 0.00233291 RMS(Int)= 0.00073696 Iteration 3 RMS(Cart)= 0.00003002 RMS(Int)= 0.00073425 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00073425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81644 0.00052 0.00000 -0.00015 0.00036 2.81680 R2 2.88588 -0.00068 0.00000 -0.00573 -0.00460 2.88127 R3 2.13025 0.00007 0.00000 -0.00161 -0.00161 2.12864 R4 2.11788 -0.00059 0.00000 0.00170 0.00324 2.12112 R5 5.22130 -0.00003 0.00000 -0.04404 -0.04440 5.17689 R6 5.04661 0.00053 0.00000 -0.00523 -0.00580 5.04081 R7 2.63396 -0.00045 0.00000 -0.00137 -0.00074 2.63323 R8 2.08224 0.00024 0.00000 0.00068 0.00031 2.08255 R9 4.06640 0.00030 0.00000 0.00953 0.00985 4.07625 R10 4.48737 0.00022 0.00000 0.02923 0.02925 4.51662 R11 2.81999 -0.00011 0.00000 -0.00229 -0.00206 2.81793 R12 2.63151 -0.00049 0.00000 0.00014 0.00011 2.63162 R13 2.08526 -0.00028 0.00000 -0.00121 -0.00109 2.08417 R14 4.10269 -0.00004 0.00000 -0.00796 -0.00809 4.09460 R15 4.49251 0.00006 0.00000 0.03106 0.03124 4.52376 R16 2.12906 -0.00018 0.00000 -0.00078 -0.00078 2.12827 R17 2.11966 -0.00026 0.00000 0.00103 0.00189 2.12155 R18 5.13935 0.00011 0.00000 0.00800 0.00705 5.14640 R19 4.99605 0.00070 0.00000 0.02377 0.02347 5.01951 R20 5.42616 -0.00069 0.00000 -0.18622 -0.18650 5.23967 R21 5.02438 -0.00013 0.00000 0.06662 0.06576 5.09014 R22 2.07866 0.00048 0.00000 0.00067 0.00067 2.07932 R23 2.63710 0.00350 0.00000 0.00112 0.00115 2.63825 R24 5.09292 0.00040 0.00000 0.01163 0.01128 5.10419 R25 2.07923 0.00038 0.00000 0.00035 0.00035 2.07958 R26 5.10226 0.00021 0.00000 0.00827 0.00835 5.11061 R27 4.87306 -0.00072 0.00000 -0.01580 -0.01587 4.85719 R28 4.80846 0.00010 0.00000 0.01886 0.02008 4.82854 R29 2.06869 -0.00130 0.00000 -0.00235 -0.00154 2.06714 R30 2.65288 0.00491 0.00000 0.00602 0.00446 2.65734 R31 2.82431 -0.00395 0.00000 -0.00522 -0.00531 2.81900 R32 2.06846 -0.00144 0.00000 -0.00194 -0.00146 2.06700 R33 2.82289 -0.00372 0.00000 -0.00462 -0.00475 2.81813 R34 2.66093 0.00131 0.00000 0.00064 0.00094 2.66187 R35 2.30027 0.00833 0.00000 0.00330 0.00330 2.30357 R36 2.65982 0.00107 0.00000 0.00118 0.00150 2.66132 R37 2.30121 0.00738 0.00000 0.00278 0.00278 2.30398 A1 1.97413 0.00066 0.00000 0.00714 0.00507 1.97920 A2 1.85710 0.00000 0.00000 0.00720 0.01007 1.86718 A3 1.93767 -0.00003 0.00000 -0.01122 -0.01137 1.92630 A4 1.87428 -0.00026 0.00000 0.02659 0.02241 1.89669 A5 1.93339 -0.00037 0.00000 -0.01138 -0.00979 1.92359 A6 1.49275 0.00054 0.00000 0.03764 0.03686 1.52961 A7 1.70998 0.00034 0.00000 0.05488 0.05409 1.76408 A8 1.88221 -0.00002 0.00000 -0.01736 -0.01585 1.86636 A9 2.74063 0.00014 0.00000 0.02289 0.01519 2.75582 A10 2.69891 -0.00008 0.00000 -0.08193 -0.08082 2.61809 A11 1.07030 0.00005 0.00000 -0.06859 -0.06716 1.00314 A12 2.07471 -0.00035 0.00000 0.01289 0.01284 2.08756 A13 2.03038 0.00038 0.00000 -0.00152 -0.00143 2.02895 A14 2.09969 0.00007 0.00000 -0.00477 -0.00488 2.09481 A15 2.16416 -0.00014 0.00000 -0.00243 -0.00296 2.16120 A16 1.42881 0.00002 0.00000 -0.00242 -0.00170 1.42711 A17 2.10396 -0.00014 0.00000 -0.00564 -0.00563 2.09833 A18 2.02511 0.00008 0.00000 0.00232 0.00232 2.02743 A19 2.09314 0.00003 0.00000 -0.00037 -0.00032 2.09282 A20 2.14985 -0.00010 0.00000 0.00524 0.00522 2.15507 A21 1.41910 -0.00008 0.00000 0.00605 0.00597 1.42508 A22 1.98028 0.00041 0.00000 0.00304 0.00200 1.98227 A23 1.88842 -0.00021 0.00000 0.01121 0.01156 1.89998 A24 1.92893 -0.00027 0.00000 -0.00885 -0.00798 1.92095 A25 1.60299 0.00054 0.00000 -0.03435 -0.03448 1.56850 A26 1.87506 0.00025 0.00000 -0.05327 -0.05344 1.82163 A27 1.86622 -0.00002 0.00000 0.00664 0.00727 1.87349 A28 1.92361 0.00010 0.00000 -0.00235 -0.00258 1.92103 A29 1.87181 -0.00003 0.00000 -0.00959 -0.01030 1.86151 A30 2.73772 -0.00020 0.00000 0.01643 0.01602 2.75374 A31 2.51081 -0.00004 0.00000 0.04067 0.04042 2.55123 A32 0.93290 0.00024 0.00000 0.01795 0.01884 0.95174 A33 2.11059 -0.00019 0.00000 -0.00211 -0.00218 2.10841 A34 2.06124 -0.00025 0.00000 0.00186 0.00171 2.06295 A35 2.09755 0.00048 0.00000 0.00080 0.00104 2.09859 A36 2.05770 0.00001 0.00000 0.00761 0.00775 2.06545 A37 1.58058 -0.00002 0.00000 -0.00363 -0.00391 1.57667 A38 2.06592 -0.00011 0.00000 -0.00133 -0.00173 2.06419 A39 2.10647 -0.00014 0.00000 0.00068 0.00073 2.10720 A40 2.09696 0.00029 0.00000 0.00137 0.00171 2.09867 A41 1.56353 0.00030 0.00000 0.00536 0.00507 1.56860 A42 2.06852 -0.00016 0.00000 0.00240 0.00250 2.07102 A43 0.94468 -0.00012 0.00000 0.00708 0.00730 0.95198 A44 0.85600 0.00025 0.00000 0.00310 0.00302 0.85903 A45 1.62122 -0.00056 0.00000 -0.01927 -0.01925 1.60197 A46 2.30238 -0.00036 0.00000 0.01131 0.01149 2.31387 A47 0.84526 0.00010 0.00000 0.02701 0.02681 0.87206 A48 1.89124 -0.00025 0.00000 -0.00907 -0.00884 1.88240 A49 1.73894 -0.00053 0.00000 0.00487 0.00507 1.74401 A50 1.31703 -0.00017 0.00000 0.02305 0.02287 1.33990 A51 0.94374 0.00029 0.00000 0.02533 0.02552 0.96926 A52 0.89593 0.00045 0.00000 0.01163 0.01286 0.90880 A53 1.78785 -0.00072 0.00000 -0.03426 -0.03509 1.75276 A54 2.49073 -0.00060 0.00000 0.03888 0.03925 2.52998 A55 0.85201 -0.00008 0.00000 -0.00408 -0.00409 0.84791 A56 2.06932 0.00011 0.00000 0.00898 0.00866 2.07798 A57 1.56399 -0.00005 0.00000 0.00313 0.00331 1.56730 A58 1.43054 0.00003 0.00000 -0.00471 -0.00440 1.42614 A59 1.28687 0.00021 0.00000 0.00242 0.00247 1.28934 A60 2.33420 -0.00019 0.00000 -0.01053 -0.01069 2.32350 A61 1.54910 -0.00087 0.00000 0.01338 0.01352 1.56262 A62 2.19994 -0.00026 0.00000 0.00076 0.00077 2.20070 A63 2.11526 -0.00095 0.00000 -0.00718 -0.00752 2.10774 A64 1.86298 0.00135 0.00000 0.00209 0.00235 1.86533 A65 0.90392 -0.00002 0.00000 -0.01086 -0.01067 0.89325 A66 1.86529 -0.00045 0.00000 0.00883 0.00842 1.87371 A67 1.78121 -0.00037 0.00000 -0.02402 -0.02385 1.75736 A68 0.96123 -0.00019 0.00000 -0.00375 -0.00361 0.95761 A69 0.85952 0.00000 0.00000 0.00042 0.00058 0.86010 A70 1.56309 -0.00052 0.00000 0.02013 0.01965 1.58275 A71 2.35522 -0.00035 0.00000 -0.02401 -0.02382 2.33140 A72 1.36615 -0.00021 0.00000 -0.00911 -0.00902 1.35713 A73 1.00368 0.00008 0.00000 -0.01300 -0.01280 0.99087 A74 1.67863 -0.00063 0.00000 0.03752 0.03692 1.71555 A75 0.91455 0.00047 0.00000 -0.00146 -0.00030 0.91424 A76 2.61869 -0.00058 0.00000 -0.04526 -0.04511 2.57358 A77 0.84431 -0.00010 0.00000 0.00014 0.00016 0.84447 A78 1.57390 -0.00023 0.00000 -0.00329 -0.00342 1.57048 A79 2.05014 0.00021 0.00000 0.02086 0.02083 2.07097 A80 1.44076 0.00007 0.00000 -0.01167 -0.01126 1.42950 A81 2.30195 -0.00043 0.00000 0.01079 0.01020 2.31215 A82 1.25163 0.00030 0.00000 0.02632 0.02641 1.27804 A83 1.61581 -0.00065 0.00000 -0.03168 -0.03162 1.58419 A84 2.20696 -0.00022 0.00000 -0.00306 -0.00344 2.20351 A85 1.86312 0.00120 0.00000 0.00196 0.00247 1.86558 A86 2.10893 -0.00086 0.00000 -0.00340 -0.00356 2.10537 A87 1.91440 -0.00374 0.00000 -0.00572 -0.00621 1.90820 A88 2.35232 -0.00039 0.00000 -0.00023 -0.00003 2.35229 A89 2.01590 0.00413 0.00000 0.00642 0.00662 2.02252 A90 1.91400 -0.00367 0.00000 -0.00551 -0.00592 1.90809 A91 2.35112 -0.00035 0.00000 0.00028 0.00048 2.35159 A92 2.01788 0.00402 0.00000 0.00531 0.00551 2.02339 A93 1.86933 0.00486 0.00000 0.00794 0.00792 1.87725 D1 -0.67936 0.00024 0.00000 0.07498 0.07559 -0.60376 D2 2.87549 -0.00003 0.00000 0.05977 0.06009 2.93558 D3 1.37433 0.00029 0.00000 0.11600 0.11273 1.48706 D4 -1.35401 0.00002 0.00000 0.10079 0.09723 -1.25678 D5 -2.86535 0.00024 0.00000 0.09354 0.09367 -2.77168 D6 0.68950 -0.00003 0.00000 0.07834 0.07816 0.76766 D7 0.14861 -0.00003 0.00000 -0.09432 -0.09437 0.05424 D8 2.21639 0.00004 0.00000 -0.07664 -0.07608 2.14031 D9 -2.02218 -0.00026 0.00000 -0.08657 -0.08624 -2.10842 D10 -0.72016 -0.00014 0.00000 -0.06875 -0.06845 -0.78860 D11 -1.03248 0.00002 0.00000 -0.08128 -0.08051 -1.11298 D12 -1.89500 -0.00024 0.00000 -0.12424 -0.12467 -2.01967 D13 0.17278 -0.00017 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0.03935 2.29147 D87 -0.04791 -0.00002 0.00000 0.03180 0.03173 -0.01618 D88 -1.91489 -0.00140 0.00000 0.02992 0.02964 -1.88525 D89 -1.60706 0.00045 0.00000 0.00490 0.00527 -1.60179 D90 -1.72811 0.00057 0.00000 -0.00748 -0.00706 -1.73517 D91 -2.71710 0.00030 0.00000 0.00195 0.00220 -2.71490 D92 -0.04783 -0.00002 0.00000 0.03171 0.03167 -0.01616 D93 -2.35444 0.00031 0.00000 0.02786 0.02825 -2.32619 D94 1.81743 0.00121 0.00000 0.03456 0.03509 1.85253 D95 2.50170 -0.00003 0.00000 -0.00113 -0.00105 2.50065 D96 2.38065 0.00009 0.00000 -0.01351 -0.01338 2.36727 D97 1.39167 -0.00019 0.00000 -0.00408 -0.00413 1.38754 D98 -2.22225 -0.00051 0.00000 0.02568 0.02534 -2.19691 D99 1.75433 -0.00018 0.00000 0.02183 0.02192 1.77625 D100 -0.35699 0.00073 0.00000 0.02853 0.02877 -0.32822 D101 -0.45877 0.00008 0.00000 -0.03387 -0.03397 -0.49274 D102 0.04261 -0.00004 0.00000 -0.02815 -0.02820 0.01442 D103 0.44672 -0.00008 0.00000 -0.03488 -0.03507 0.41165 D104 -0.91856 0.00015 0.00000 -0.02462 -0.02458 -0.94314 D105 -0.44411 0.00023 0.00000 -0.04951 -0.04970 -0.49381 D106 1.26564 0.00011 0.00000 -0.00105 -0.00138 1.26426 D107 -2.35447 0.00019 0.00000 -0.01136 -0.01166 -2.36613 D108 0.04805 0.00005 0.00000 -0.03247 -0.03260 0.01545 D109 0.54943 -0.00008 0.00000 -0.02675 -0.02682 0.52261 D110 0.95354 -0.00012 0.00000 -0.03348 -0.03370 0.91984 D111 -0.41174 0.00011 0.00000 -0.02322 -0.02321 -0.43495 D112 0.06271 0.00019 0.00000 -0.04810 -0.04833 0.01438 D113 1.77245 0.00007 0.00000 0.00035 0.00000 1.77245 D114 -1.84765 0.00015 0.00000 -0.00995 -0.01029 -1.85794 D115 -0.82468 0.00012 0.00000 -0.05234 -0.05185 -0.87653 D116 -0.32330 0.00000 0.00000 -0.04662 -0.04607 -0.36937 D117 0.08080 -0.00004 0.00000 -0.05335 -0.05295 0.02786 D118 -1.28447 0.00019 0.00000 -0.04309 -0.04246 -1.32693 D119 -0.81002 0.00027 0.00000 -0.06797 -0.06758 -0.87760 D120 0.89972 0.00015 0.00000 -0.01952 -0.01925 0.88047 D121 -2.72038 0.00023 0.00000 -0.02982 -0.02954 -2.74992 D122 0.48455 -0.00002 0.00000 -0.02570 -0.02580 0.45875 D123 0.98593 -0.00015 0.00000 -0.01998 -0.02002 0.96591 D124 1.39004 -0.00018 0.00000 -0.02671 -0.02690 1.36314 D125 0.02476 0.00004 0.00000 -0.01645 -0.01640 0.00835 D126 0.49921 0.00012 0.00000 -0.04133 -0.04152 0.45769 D127 2.20895 0.00000 0.00000 0.00712 0.00680 2.21575 D128 -1.41115 0.00009 0.00000 -0.00318 -0.00348 -1.41463 D129 0.07658 -0.00012 0.00000 -0.04608 -0.04604 0.03054 D130 0.57796 -0.00024 0.00000 -0.04036 -0.04026 0.53770 D131 0.98207 -0.00028 0.00000 -0.04709 -0.04714 0.93493 D132 -0.38321 -0.00005 0.00000 -0.03683 -0.03665 -0.41986 D133 0.09124 0.00002 0.00000 -0.06171 -0.06177 0.02948 D134 1.80099 -0.00009 0.00000 -0.01326 -0.01344 1.78754 D135 -1.81912 -0.00001 0.00000 -0.02356 -0.02373 -1.84284 D136 -1.71288 0.00002 0.00000 -0.04093 -0.04084 -1.75371 D137 -1.21150 -0.00011 0.00000 -0.03521 -0.03506 -1.24656 D138 -0.80739 -0.00014 0.00000 -0.04194 -0.04193 -0.84932 D139 -2.17267 0.00008 0.00000 -0.03168 -0.03144 -2.20411 D140 -1.69821 0.00016 0.00000 -0.05657 -0.05656 -1.75478 D141 0.01153 0.00004 0.00000 -0.00811 -0.00824 0.00329 D142 2.67461 0.00012 0.00000 -0.01842 -0.01852 2.65609 D143 1.90677 -0.00007 0.00000 -0.02978 -0.02950 1.87726 D144 2.40815 -0.00020 0.00000 -0.02406 -0.02373 2.38442 D145 2.81226 -0.00024 0.00000 -0.03079 -0.03060 2.78165 D146 1.44698 -0.00001 0.00000 -0.02053 -0.02011 1.42686 D147 1.92143 0.00007 0.00000 -0.04541 -0.04523 1.87620 D148 -2.65201 -0.00005 0.00000 0.00304 0.00309 -2.64892 D149 0.01107 0.00003 0.00000 -0.00726 -0.00719 0.00388 D150 1.88501 0.00052 0.00000 -0.00358 -0.00333 1.88169 D151 -1.27908 0.00056 0.00000 0.00110 0.00137 -1.27772 D152 1.93215 0.00007 0.00000 0.00832 0.00869 1.94084 D153 -1.23194 0.00012 0.00000 0.01300 0.01338 -1.21856 D154 2.41008 0.00029 0.00000 0.00998 0.00900 2.41908 D155 -0.75401 0.00033 0.00000 0.01466 0.01370 -0.74032 D156 1.48761 -0.00011 0.00000 0.01714 0.01734 1.50496 D157 -1.67648 -0.00007 0.00000 0.02183 0.02204 -1.65445 D158 2.33479 -0.00004 0.00000 0.01029 0.01029 2.34509 D159 -0.82930 0.00000 0.00000 0.01497 0.01499 -0.81431 D160 -2.72525 -0.00013 0.00000 0.02365 0.02363 -2.70162 D161 0.39384 -0.00008 0.00000 0.02833 0.02832 0.42216 D162 -0.03352 0.00014 0.00000 0.01562 0.01558 -0.01794 D163 3.08557 0.00019 0.00000 0.02030 0.02028 3.10584 D164 -1.93978 0.00011 0.00000 -0.00364 -0.00361 -1.94339 D165 1.24072 -0.00013 0.00000 -0.02021 -0.02024 1.22048 D166 -1.84939 -0.00047 0.00000 -0.02156 -0.02123 -1.87062 D167 1.33111 -0.00070 0.00000 -0.03812 -0.03786 1.29325 D168 -2.39996 -0.00029 0.00000 -0.01747 -0.01669 -2.41665 D169 0.78054 -0.00052 0.00000 -0.03403 -0.03332 0.74722 D170 -1.52012 0.00026 0.00000 0.00423 0.00421 -1.51592 D171 1.66038 0.00003 0.00000 -0.01234 -0.01242 1.64795 D172 -2.34795 0.00021 0.00000 -0.00074 -0.00080 -2.34875 D173 0.83255 -0.00002 0.00000 -0.01731 -0.01743 0.81512 D174 0.01458 -0.00013 0.00000 -0.00308 -0.00323 0.01134 D175 -3.08811 -0.00036 0.00000 -0.01965 -0.01986 -3.10797 D176 2.71019 0.00012 0.00000 -0.01269 -0.01292 2.69727 D177 -0.39250 -0.00011 0.00000 -0.02925 -0.02955 -0.42205 D178 -0.03529 0.00011 0.00000 0.01260 0.01279 -0.02250 D179 3.07571 0.00022 0.00000 0.02552 0.02581 3.10152 D180 0.04226 -0.00010 0.00000 -0.01719 -0.01733 0.02493 D181 -3.08160 -0.00010 0.00000 -0.02084 -0.02100 -3.10260 Item Value Threshold Converged? Maximum Force 0.008330 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.207589 0.001800 NO RMS Displacement 0.027169 0.001200 NO Predicted change in Energy=-1.035780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409872 -0.793259 -0.484915 2 6 0 1.280164 -1.369789 0.298165 3 6 0 1.327238 1.343903 0.307239 4 6 0 2.411297 0.731182 -0.513138 5 1 0 3.362015 -1.145814 0.002909 6 1 0 2.408172 -1.200522 -1.530869 7 1 0 3.392676 1.101992 -0.103509 8 1 0 2.346066 1.096816 -1.572600 9 6 0 0.820609 -0.706352 1.434099 10 1 0 0.296991 -1.252957 2.232708 11 6 0 0.850372 0.689417 1.440186 12 1 0 0.358045 1.250822 2.248559 13 1 0 1.199701 2.434878 0.207821 14 1 0 1.112929 -2.453374 0.186948 15 6 0 -0.271516 -0.688152 -1.036214 16 1 0 0.158642 -1.328178 -1.812046 17 6 0 -0.263696 0.717976 -1.023938 18 1 0 0.170190 1.369081 -1.788282 19 6 0 -1.460774 1.151148 -0.247202 20 6 0 -1.476862 -1.121196 -0.271405 21 8 0 -2.158574 0.014719 0.206407 22 8 0 -1.949912 2.228339 0.046661 23 8 0 -1.979788 -2.198188 -0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490585 0.000000 3 C 2.523305 2.714115 0.000000 4 C 1.524703 2.520269 1.491183 0.000000 5 H 1.126429 2.114580 3.229803 2.166399 0.000000 6 H 1.122446 2.155555 3.319813 2.183407 1.807010 7 H 2.168721 3.276240 2.119733 1.126233 2.250533 8 H 2.181632 3.274149 2.152407 1.122677 2.922974 9 C 2.493176 1.393444 2.393748 2.896295 2.949607 10 H 3.472904 2.173185 3.393010 3.993340 3.791814 11 C 2.887279 2.393588 1.392595 2.500740 3.426688 12 H 3.982480 3.394398 2.171802 3.480350 4.450916 13 H 3.516429 3.806590 1.102895 2.211409 4.187954 14 H 2.211208 1.102040 3.805221 3.509598 2.608059 15 C 2.739493 2.157060 2.913783 3.079871 3.806807 16 H 2.667481 2.390091 3.605136 3.317014 3.686315 17 C 3.118068 2.913799 2.166770 2.723358 4.204035 18 H 3.375005 3.617556 2.393868 2.656213 4.440812 19 C 4.338102 3.763680 2.849135 3.903847 5.347699 20 C 3.906384 2.826199 3.778164 4.313643 4.846709 21 O 4.690571 3.708126 3.731995 4.681323 5.644923 22 O 5.331074 4.841815 3.404386 4.644889 6.293123 23 O 4.634442 3.376752 4.855641 5.303405 5.444480 6 7 8 9 10 6 H 0.000000 7 H 2.882390 0.000000 8 H 2.298557 1.803787 0.000000 9 C 3.399352 3.499982 3.823438 0.000000 10 H 4.315593 4.537285 4.919401 1.100331 0.000000 11 C 3.850425 3.002752 3.388208 1.396099 2.169594 12 H 4.949362 3.842312 4.310128 2.169755 2.504573 13 H 4.207087 2.585083 2.504888 3.393346 4.302927 14 H 2.489616 4.233466 4.149758 2.166316 2.508363 15 C 2.772713 4.183402 3.213341 2.701021 3.365717 16 H 2.270626 4.391332 3.274562 3.370805 4.047818 17 C 3.328136 3.789949 2.693586 3.040785 3.847686 18 H 3.417263 3.646123 2.203425 3.887700 4.802033 19 C 4.706049 4.855825 4.031335 3.388478 3.875488 20 C 4.084854 5.355665 4.607327 2.891230 3.071562 21 O 5.034889 5.665209 4.962619 3.301924 3.426762 22 O 5.765292 5.462093 4.728401 4.267691 4.684741 23 O 4.753207 6.305971 5.660656 3.482032 3.326009 11 12 13 14 15 11 C 0.000000 12 H 1.100468 0.000000 13 H 2.165038 2.504993 0.000000 14 H 3.393623 4.305944 4.889067 0.000000 15 C 3.047768 3.865967 3.669526 2.555156 0.000000 16 H 3.889241 4.814511 4.395937 2.484493 1.093885 17 C 2.704417 3.373385 2.570314 3.663168 1.406203 18 H 3.368620 4.042940 2.486010 4.404708 2.234484 19 C 2.898598 3.089799 2.988834 4.450282 2.328067 20 C 3.409381 3.917087 4.476529 2.948186 1.491750 21 O 3.321323 3.468675 4.139467 4.098120 2.366247 22 O 3.485942 3.336250 3.160489 5.596348 3.534905 23 O 4.292122 4.734693 5.622958 3.108855 2.504409 16 17 18 19 20 16 H 0.000000 17 C 2.232986 0.000000 18 H 2.697389 1.093809 0.000000 19 C 3.349373 1.491292 2.254433 0.000000 20 C 2.256388 2.328225 3.348907 2.272530 0.000000 21 O 3.353657 2.366196 3.352049 1.408602 1.408310 22 O 4.533167 2.504138 2.932606 1.218997 3.397694 23 O 2.934821 3.535160 4.532730 3.398311 1.219216 21 22 23 21 O 0.000000 22 O 2.229165 0.000000 23 O 2.229695 4.426874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415519 -0.769717 -0.496231 2 6 0 1.300084 -1.351994 0.302893 3 6 0 1.316250 1.362029 0.287562 4 6 0 2.399261 0.754330 -0.537917 5 1 0 3.376293 -1.107085 -0.014631 6 1 0 2.408368 -1.186301 -1.538484 7 1 0 3.380252 1.139884 -0.141174 8 1 0 2.319629 1.109721 -1.599878 9 6 0 0.843975 -0.683686 1.437360 10 1 0 0.334372 -1.229034 2.245832 11 6 0 0.857854 0.712329 1.430839 12 1 0 0.366977 1.275317 2.238994 13 1 0 1.175307 2.450558 0.179770 14 1 0 1.144169 -2.438355 0.202879 15 6 0 -0.272095 -0.699937 -1.022242 16 1 0 0.157831 -1.341953 -1.796557 17 6 0 -0.280215 0.706242 -1.022451 18 1 0 0.138804 1.355369 -1.796709 19 6 0 -1.474604 1.132741 -0.237921 20 6 0 -1.464973 -1.139765 -0.241914 21 8 0 -2.154967 -0.007426 0.232486 22 8 0 -1.973152 2.206902 0.051184 23 8 0 -1.952923 -2.219920 0.043842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623974 0.8539528 0.6492130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5065420170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513389784388E-01 A.U. after 14 cycles Convg = 0.7115D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435243 0.001501681 0.000652341 2 6 0.000267815 -0.000269977 0.000749475 3 6 0.000231027 0.000149294 -0.000117860 4 6 -0.000168088 -0.000681383 0.000570712 5 1 0.000279965 -0.000532779 -0.000901761 6 1 -0.000096912 0.000418985 0.000600140 7 1 0.000008746 0.000123461 -0.000440720 8 1 0.000280804 -0.000137825 0.000327344 9 6 -0.000162931 -0.001513737 -0.000288412 10 1 0.000080238 -0.000301351 0.000194285 11 6 0.000107909 0.001475750 -0.000293521 12 1 0.000023662 0.000224248 0.000117865 13 1 -0.000053959 -0.000406506 -0.000141203 14 1 -0.000162349 -0.000214033 0.000003497 15 6 -0.001190848 -0.001808142 0.000221228 16 1 -0.000674305 0.000160389 0.000395301 17 6 -0.001206281 0.001963291 0.000618253 18 1 -0.000791923 -0.000189546 0.000404148 19 6 0.001203775 -0.000661765 -0.001406890 20 6 0.001282430 0.000412945 -0.001043193 21 8 0.002365797 -0.000110393 -0.001860431 22 8 -0.000613400 0.003921747 0.000957846 23 8 -0.000575929 -0.003524351 0.000681553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921747 RMS 0.001002740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003942574 RMS 0.000483107 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 6 7 8 9 10 14 16 18 19 20 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03554 0.00031 0.00155 0.00515 0.00784 Eigenvalues --- 0.00842 0.01059 0.01290 0.01649 0.01729 Eigenvalues --- 0.01925 0.02289 0.02643 0.02780 0.02829 Eigenvalues --- 0.03022 0.03128 0.03722 0.03957 0.04111 Eigenvalues --- 0.04454 0.04813 0.05004 0.06113 0.06271 Eigenvalues --- 0.06518 0.07195 0.07753 0.07915 0.08706 Eigenvalues --- 0.09143 0.09391 0.09688 0.10587 0.11725 Eigenvalues --- 0.13361 0.13787 0.16117 0.18791 0.21569 Eigenvalues --- 0.22643 0.24790 0.24993 0.25430 0.26034 Eigenvalues --- 0.26493 0.26976 0.27937 0.28219 0.30879 Eigenvalues --- 0.30928 0.31225 0.32670 0.33576 0.33655 Eigenvalues --- 0.34622 0.35789 0.38219 0.42801 0.47639 Eigenvalues --- 0.56874 0.95590 1.01017 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33535 -0.32816 -0.23116 -0.22176 -0.14984 R15 R5 D41 D53 D1 1 -0.14028 -0.13908 0.13493 -0.13300 -0.13242 RFO step: Lambda0=6.141355695D-07 Lambda=-3.00368156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199740 RMS(Int)= 0.00018844 Iteration 2 RMS(Cart)= 0.00015719 RMS(Int)= 0.00009118 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81680 0.00026 0.00000 0.00074 0.00080 2.81760 R2 2.88127 -0.00040 0.00000 -0.00358 -0.00341 2.87786 R3 2.12864 0.00001 0.00000 -0.00021 -0.00021 2.12843 R4 2.12112 -0.00044 0.00000 -0.00131 -0.00101 2.12010 R5 5.17689 -0.00003 0.00000 -0.00803 -0.00812 5.16877 R6 5.04081 0.00023 0.00000 0.00755 0.00747 5.04828 R7 2.63323 -0.00029 0.00000 -0.00047 -0.00043 2.63280 R8 2.08255 0.00021 0.00000 0.00071 0.00071 2.08327 R9 4.07625 0.00008 0.00000 0.00505 0.00506 4.08132 R10 4.51662 0.00003 0.00000 0.00794 0.00797 4.52459 R11 2.81793 -0.00008 0.00000 -0.00145 -0.00137 2.81656 R12 2.63162 -0.00010 0.00000 0.00076 0.00078 2.63240 R13 2.08417 -0.00014 0.00000 -0.00109 -0.00108 2.08309 R14 4.09460 -0.00003 0.00000 -0.00273 -0.00270 4.09190 R15 4.52376 -0.00006 0.00000 0.00727 0.00730 4.53106 R16 2.12827 -0.00011 0.00000 -0.00008 -0.00008 2.12819 R17 2.12155 -0.00021 0.00000 -0.00121 -0.00102 2.12053 R18 5.14640 0.00001 0.00000 0.01473 0.01460 5.16100 R19 5.01951 0.00029 0.00000 0.01775 0.01767 5.03719 R20 5.23967 -0.00033 0.00000 -0.05305 -0.05312 5.18655 R21 5.09014 -0.00012 0.00000 0.05850 0.05832 5.14846 R22 2.07932 0.00025 0.00000 0.00078 0.00078 2.08010 R23 2.63825 0.00177 0.00000 0.00346 0.00346 2.64171 R24 5.10419 0.00017 0.00000 0.00432 0.00435 5.10854 R25 2.07958 0.00019 0.00000 0.00038 0.00038 2.07996 R26 5.11061 0.00015 0.00000 0.00535 0.00543 5.11604 R27 4.85719 -0.00032 0.00000 -0.01323 -0.01320 4.84399 R28 4.82854 0.00001 0.00000 0.00370 0.00373 4.83228 R29 2.06714 -0.00065 0.00000 -0.00197 -0.00189 2.06525 R30 2.65734 0.00254 0.00000 0.00422 0.00398 2.66132 R31 2.81900 -0.00182 0.00000 -0.00627 -0.00629 2.81271 R32 2.06700 -0.00069 0.00000 -0.00213 -0.00207 2.06493 R33 2.81813 -0.00172 0.00000 -0.00592 -0.00594 2.81220 R34 2.66187 0.00064 0.00000 0.00143 0.00149 2.66336 R35 2.30357 0.00394 0.00000 0.00391 0.00391 2.30748 R36 2.66132 0.00052 0.00000 0.00152 0.00158 2.66290 R37 2.30398 0.00350 0.00000 0.00338 0.00338 2.30737 A1 1.97920 0.00034 0.00000 0.00227 0.00199 1.98119 A2 1.86718 -0.00001 0.00000 0.00325 0.00355 1.87073 A3 1.92630 -0.00002 0.00000 -0.00197 -0.00202 1.92428 A4 1.89669 -0.00020 0.00000 0.00230 0.00216 1.89886 A5 1.92359 -0.00015 0.00000 -0.00235 -0.00213 1.92146 A6 1.52961 0.00030 0.00000 0.01618 0.01610 1.54572 A7 1.76408 0.00019 0.00000 0.02329 0.02319 1.78726 A8 1.86636 0.00002 0.00000 -0.00359 -0.00366 1.86270 A9 2.75582 0.00001 0.00000 0.00035 -0.00040 2.75542 A10 2.61809 0.00000 0.00000 -0.02749 -0.02742 2.59067 A11 1.00314 0.00005 0.00000 -0.01842 -0.01821 0.98493 A12 2.08756 -0.00018 0.00000 0.00311 0.00313 2.09068 A13 2.02895 0.00019 0.00000 -0.00019 -0.00020 2.02876 A14 2.09481 0.00003 0.00000 -0.00040 -0.00041 2.09441 A15 2.16120 -0.00003 0.00000 -0.00182 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0.00913 -2.69249 D161 0.42216 0.00000 0.00000 0.01618 0.01620 0.43837 D162 -0.01794 0.00006 0.00000 0.00853 0.00852 -0.00943 D163 3.10584 0.00011 0.00000 0.01557 0.01559 3.12143 D164 -1.94339 0.00003 0.00000 -0.00201 -0.00200 -1.94539 D165 1.22048 -0.00006 0.00000 -0.00847 -0.00846 1.21202 D166 -1.87062 -0.00018 0.00000 -0.00984 -0.00976 -1.88039 D167 1.29325 -0.00028 0.00000 -0.01630 -0.01622 1.27702 D168 -2.41665 -0.00009 0.00000 -0.00291 -0.00283 -2.41948 D169 0.74722 -0.00019 0.00000 -0.00937 -0.00929 0.73793 D170 -1.51592 0.00012 0.00000 0.00175 0.00173 -1.51419 D171 1.64795 0.00003 0.00000 -0.00471 -0.00473 1.64322 D172 -2.34875 0.00009 0.00000 -0.00139 -0.00139 -2.35014 D173 0.81512 -0.00001 0.00000 -0.00785 -0.00785 0.80727 D174 0.01134 -0.00008 0.00000 -0.00292 -0.00295 0.00839 D175 -3.10797 -0.00018 0.00000 -0.00938 -0.00941 -3.11739 D176 2.69727 0.00005 0.00000 -0.00178 -0.00181 2.69546 D177 -0.42205 -0.00005 0.00000 -0.00823 -0.00827 -0.43032 D178 -0.02250 0.00009 0.00000 0.00811 0.00818 -0.01431 D179 3.10152 0.00014 0.00000 0.01314 0.01323 3.11475 D180 0.02493 -0.00008 0.00000 -0.01017 -0.01023 0.01469 D181 -3.10260 -0.00010 0.00000 -0.01570 -0.01580 -3.11839 Item Value Threshold Converged? Maximum Force 0.003943 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.082132 0.001800 NO RMS Displacement 0.012003 0.001200 NO Predicted change in Energy=-1.689074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403250 -0.786424 -0.494882 2 6 0 1.284132 -1.370193 0.298781 3 6 0 1.317743 1.343568 0.305889 4 6 0 2.415532 0.736417 -0.498906 5 1 0 3.363832 -1.155883 -0.037313 6 1 0 2.376745 -1.174405 -1.547236 7 1 0 3.389054 1.094137 -0.060047 8 1 0 2.379838 1.118572 -1.553361 9 6 0 0.823506 -0.709415 1.435554 10 1 0 0.309924 -1.261114 2.237738 11 6 0 0.842219 0.688386 1.439502 12 1 0 0.344990 1.248584 2.245982 13 1 0 1.181488 2.432392 0.200940 14 1 0 1.122238 -2.455037 0.188205 15 6 0 -0.276887 -0.697638 -1.033646 16 1 0 0.144165 -1.345461 -1.806587 17 6 0 -0.262925 0.710600 -1.031851 18 1 0 0.172783 1.353185 -1.800791 19 6 0 -1.453239 1.158195 -0.258932 20 6 0 -1.476613 -1.123340 -0.262392 21 8 0 -2.153337 0.023633 0.198250 22 8 0 -1.930789 2.243390 0.033138 23 8 0 -1.973793 -2.199657 0.029516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491010 0.000000 3 C 2.521196 2.713979 0.000000 4 C 1.522897 2.520749 1.490458 0.000000 5 H 1.126316 2.117555 3.248311 2.166366 0.000000 6 H 1.121909 2.154046 3.300870 2.179850 1.804038 7 H 2.167349 3.260732 2.118126 1.126191 2.250276 8 H 2.179436 3.290130 2.153017 1.122138 2.905132 9 C 2.495618 1.393219 2.394818 2.892596 2.970173 10 H 3.474846 2.172679 3.395896 3.989102 3.809631 11 C 2.890281 2.394635 1.393006 2.497007 3.455552 12 H 3.986230 3.395817 2.172379 3.476186 4.484229 13 H 3.512499 3.805228 1.102323 2.211103 4.206555 14 H 2.211757 1.102417 3.805453 3.511426 2.600655 15 C 2.735194 2.159739 2.916113 3.097027 3.802303 16 H 2.671433 2.394308 3.615345 3.347141 3.678658 17 C 3.104498 2.914390 2.165342 2.731085 4.198360 18 H 3.355341 3.613875 2.397733 2.665564 4.425842 19 C 4.325474 3.767890 2.834029 3.899086 5.348668 20 C 3.901398 2.827997 3.770544 4.320119 4.845785 21 O 4.679649 3.710668 3.715132 4.676392 5.646761 22 O 5.314365 4.843993 3.381868 4.630825 6.292300 23 O 4.629333 3.372624 4.844072 5.307159 5.439134 6 7 8 9 10 6 H 0.000000 7 H 2.895304 0.000000 8 H 2.292988 1.802527 0.000000 9 C 3.394967 3.474429 3.833709 0.000000 10 H 4.313385 4.506447 4.931520 1.100744 0.000000 11 C 3.839969 2.983228 3.392132 1.397931 2.172802 12 H 4.938361 3.822035 4.311905 2.172448 2.509956 13 H 4.182552 2.594685 2.497946 3.394609 4.306989 14 H 2.495108 4.218616 4.169568 2.166176 2.507168 15 C 2.744602 4.194935 3.259895 2.703323 3.371024 16 H 2.254093 4.419428 3.336738 3.373061 4.048599 17 C 3.284314 3.798480 2.724447 3.047107 3.860832 18 H 3.363101 3.666292 2.233239 3.892518 4.812804 19 C 4.665783 4.846799 4.045936 3.397472 3.898097 20 C 4.062240 5.350969 4.643812 2.888755 3.075930 21 O 5.000366 5.650734 4.981637 3.306037 3.446410 22 O 5.721342 5.443363 4.729028 4.274573 4.707717 23 O 4.739669 6.294222 5.698267 3.467369 3.312472 11 12 13 14 15 11 C 0.000000 12 H 1.100668 0.000000 13 H 2.165801 2.506657 0.000000 14 H 3.394888 4.307594 4.887805 0.000000 15 C 3.047937 3.863996 3.667171 2.557131 0.000000 16 H 3.893701 4.815881 4.402087 2.483340 1.092885 17 C 2.707290 3.376858 2.563331 3.664488 1.408308 18 H 3.374848 4.051786 2.487790 4.400014 2.235305 19 C 2.893877 3.084864 2.962573 4.459648 2.329829 20 C 3.399379 3.903357 4.463564 2.954739 1.488421 21 O 3.309978 3.454757 4.113779 4.107712 2.357724 22 O 3.476416 3.326482 3.122522 5.605375 3.538794 23 O 4.273029 4.709548 5.607233 3.110596 2.503171 16 17 18 19 20 16 H 0.000000 17 C 2.234575 0.000000 18 H 2.698804 1.092715 0.000000 19 C 3.348915 1.488151 2.249288 0.000000 20 C 2.249622 2.329902 3.349680 2.281658 0.000000 21 O 3.342500 2.357696 3.342859 1.409391 1.409147 22 O 4.535403 2.503081 2.929296 1.221067 3.410056 23 O 2.930302 3.538809 4.536574 3.410184 1.221007 21 22 23 21 O 0.000000 22 O 2.236986 0.000000 23 O 2.236902 4.443257 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407158 -0.759771 -0.512898 2 6 0 1.302652 -1.355959 0.291924 3 6 0 1.304741 1.358014 0.297098 4 6 0 2.401674 0.763107 -0.517942 5 1 0 3.376363 -1.117708 -0.064444 6 1 0 2.374976 -1.148776 -1.564715 7 1 0 3.375173 1.132437 -0.088754 8 1 0 2.351321 1.144078 -1.572228 9 6 0 0.845400 -0.699783 1.432718 10 1 0 0.346069 -1.256853 2.240170 11 6 0 0.847880 0.698143 1.435656 12 1 0 0.352000 1.253087 2.246587 13 1 0 1.154812 2.445104 0.192830 14 1 0 1.152331 -2.442691 0.183565 15 6 0 -0.278925 -0.702548 -1.025704 16 1 0 0.142131 -1.345975 -1.802307 17 6 0 -0.281338 0.705758 -1.024878 18 1 0 0.139391 1.352825 -1.798387 19 6 0 -1.469237 1.140021 -0.240720 20 6 0 -1.466087 -1.141634 -0.242603 21 8 0 -2.151621 -0.002286 0.223899 22 8 0 -1.956534 2.219792 0.055323 23 8 0 -1.947854 -2.223456 0.054749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575392 0.8575456 0.6501389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5561481378 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514730723411E-01 A.U. after 13 cycles Convg = 0.7398D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422976 0.000092801 0.000774092 2 6 0.000306348 -0.000120802 0.000190609 3 6 -0.000114430 -0.000045803 0.000221688 4 6 -0.000046681 0.000020195 0.000326824 5 1 0.000139528 -0.000414630 -0.000512121 6 1 -0.000103260 0.000007314 0.000043299 7 1 0.000173799 0.000260527 -0.000318869 8 1 -0.000049528 0.000023007 0.000013337 9 6 -0.000033023 0.000531284 -0.000054425 10 1 0.000060915 0.000107490 -0.000061160 11 6 -0.000073657 -0.000493804 -0.000173485 12 1 0.000022357 -0.000053272 -0.000037423 13 1 -0.000039507 0.000010206 0.000005079 14 1 -0.000029321 0.000028889 0.000034048 15 6 0.000824784 -0.000040838 -0.000747421 16 1 0.000068962 0.000037716 -0.000206099 17 6 0.000837000 0.000065870 -0.000251602 18 1 0.000016843 -0.000037608 -0.000228981 19 6 -0.000754517 0.000154904 0.000101495 20 6 -0.000493612 -0.000040398 0.000467165 21 8 -0.000998328 0.000051301 0.000460463 22 8 0.000421774 -0.001350283 0.000045492 23 8 0.000286531 0.001205935 -0.000092004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350283 RMS 0.000386483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001354103 RMS 0.000165652 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 3 4 5 6 7 8 9 10 13 14 15 16 18 19 20 23 24 25 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03612 -0.00012 0.00286 0.00494 0.00769 Eigenvalues --- 0.00839 0.01058 0.01265 0.01669 0.01724 Eigenvalues --- 0.01921 0.02283 0.02638 0.02775 0.02811 Eigenvalues --- 0.03026 0.03135 0.03712 0.03951 0.04105 Eigenvalues --- 0.04437 0.04808 0.05014 0.06065 0.06326 Eigenvalues --- 0.06531 0.07208 0.07761 0.07911 0.09048 Eigenvalues --- 0.09156 0.09262 0.09654 0.10512 0.11727 Eigenvalues --- 0.13362 0.13785 0.16158 0.18786 0.21638 Eigenvalues --- 0.22668 0.24801 0.24996 0.25481 0.26096 Eigenvalues --- 0.26503 0.27008 0.27950 0.28177 0.30879 Eigenvalues --- 0.30929 0.31242 0.32642 0.33576 0.33651 Eigenvalues --- 0.34617 0.35838 0.38215 0.42823 0.47810 Eigenvalues --- 0.56988 0.95590 1.01368 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.33914 -0.32952 -0.23380 -0.22443 -0.15466 R15 R5 R10 D41 D1 1 -0.14808 -0.13790 -0.13695 0.13470 -0.13429 RFO step: Lambda0=2.717105001D-07 Lambda=-2.07263160D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.02785340 RMS(Int)= 0.00422230 Iteration 2 RMS(Cart)= 0.00154970 RMS(Int)= 0.00060702 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00060687 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81760 -0.00014 0.00000 -0.00204 -0.00161 2.81599 R2 2.87786 0.00030 0.00000 0.00427 0.00524 2.88309 R3 2.12843 0.00005 0.00000 -0.00107 -0.00107 2.12736 R4 2.12010 -0.00001 0.00000 0.00303 0.00487 2.12497 R5 5.16877 -0.00004 0.00000 -0.04814 -0.04886 5.11991 R6 5.04828 -0.00010 0.00000 -0.02069 -0.02132 5.02696 R7 2.63280 0.00001 0.00000 0.00017 0.00036 2.63316 R8 2.08327 -0.00005 0.00000 0.00042 0.00033 2.08359 R9 4.08132 0.00008 0.00000 -0.00062 -0.00028 4.08104 R10 4.52459 0.00007 0.00000 0.00823 0.00858 4.53317 R11 2.81656 0.00003 0.00000 -0.00008 0.00025 2.81681 R12 2.63240 -0.00009 0.00000 0.00051 0.00040 2.63280 R13 2.08309 0.00000 0.00000 0.00019 0.00027 2.08336 R14 4.09190 0.00000 0.00000 -0.00715 -0.00695 4.08495 R15 4.53106 0.00004 0.00000 0.00797 0.00829 4.53935 R16 2.12819 0.00011 0.00000 0.00133 0.00133 2.12952 R17 2.12053 -0.00001 0.00000 0.00003 0.00116 2.12169 R18 5.16100 0.00001 0.00000 0.01717 0.01654 5.17754 R19 5.03719 -0.00005 0.00000 0.01046 0.01014 5.04733 R20 5.18655 -0.00005 0.00000 -0.17319 -0.17427 5.01227 R21 5.14846 0.00002 0.00000 0.10753 0.10669 5.25515 R22 2.08010 -0.00013 0.00000 -0.00073 -0.00073 2.07937 R23 2.64171 -0.00054 0.00000 -0.00451 -0.00465 2.63706 R24 5.10854 -0.00005 0.00000 -0.00089 -0.00040 5.10813 R25 2.07996 -0.00006 0.00000 -0.00044 -0.00044 2.07952 R26 5.11604 -0.00010 0.00000 0.00271 0.00325 5.11929 R27 4.84399 0.00001 0.00000 -0.01366 -0.01372 4.83028 R28 4.83228 0.00007 0.00000 0.01185 0.01223 4.84451 R29 2.06525 0.00012 0.00000 0.00161 0.00189 2.06714 R30 2.66132 -0.00061 0.00000 -0.00143 -0.00264 2.65867 R31 2.81271 0.00072 0.00000 0.00878 0.00864 2.82135 R32 2.06493 0.00013 0.00000 0.00148 0.00155 2.06648 R33 2.81220 0.00067 0.00000 0.00718 0.00710 2.81930 R34 2.66336 -0.00017 0.00000 -0.00142 -0.00110 2.66226 R35 2.30748 -0.00135 0.00000 -0.00357 -0.00357 2.30391 R36 2.66290 -0.00013 0.00000 -0.00088 -0.00060 2.66230 R37 2.30737 -0.00120 0.00000 -0.00322 -0.00322 2.30415 A1 1.98119 -0.00008 0.00000 0.00095 -0.00113 1.98006 A2 1.87073 0.00001 0.00000 0.00918 0.01182 1.88254 A3 1.92428 0.00002 0.00000 -0.00896 -0.00929 1.91499 A4 1.89886 0.00006 0.00000 0.00936 0.00873 1.90759 A5 1.92146 0.00002 0.00000 -0.00166 -0.00018 1.92128 A6 1.54572 -0.00008 0.00000 0.03821 0.03767 1.58338 A7 1.78726 -0.00006 0.00000 0.05725 0.05672 1.84399 A8 1.86270 -0.00004 0.00000 -0.00892 -0.01007 1.85263 A9 2.75542 0.00004 0.00000 -0.00193 -0.00730 2.74812 A10 2.59067 -0.00001 0.00000 -0.07335 -0.07361 2.51706 A11 0.98493 -0.00003 0.00000 -0.05713 -0.05594 0.92900 A12 2.09068 0.00004 0.00000 0.01140 0.01152 2.10220 A13 2.02876 -0.00004 0.00000 -0.00178 -0.00175 2.02700 A14 2.09441 0.00002 0.00000 -0.00408 -0.00417 2.09024 A15 2.15935 -0.00004 0.00000 -0.00206 -0.00220 2.15715 A16 1.42230 0.00000 0.00000 -0.00232 -0.00213 1.42017 A17 2.09353 0.00004 0.00000 -0.00865 -0.00856 2.08497 A18 2.02863 -0.00006 0.00000 0.00289 0.00290 2.03153 A19 2.09423 0.00003 0.00000 0.00172 0.00171 2.09595 A20 2.15782 0.00001 0.00000 0.00495 0.00495 2.16277 A21 1.42363 -0.00001 0.00000 0.00517 0.00506 1.42869 A22 1.98229 -0.00013 0.00000 -0.00146 -0.00301 1.97927 A23 1.90029 0.00005 0.00000 -0.00038 -0.00002 1.90027 A24 1.92066 0.00006 0.00000 0.00174 0.00275 1.92341 A25 1.55395 -0.00009 0.00000 -0.03942 -0.03972 1.51423 A26 1.79864 -0.00006 0.00000 -0.05723 -0.05753 1.74112 A27 1.87223 0.00005 0.00000 -0.00230 -0.00086 1.87137 A28 1.92329 0.00001 0.00000 -0.00036 -0.00058 1.92270 A29 1.86033 -0.00003 0.00000 0.00294 0.00194 1.86227 A30 2.75667 0.00004 0.00000 0.01179 0.00885 2.76552 A31 2.57577 0.00000 0.00000 0.06113 0.06078 2.63655 A32 0.97095 -0.00002 0.00000 0.03553 0.03665 1.00760 A33 2.10734 0.00001 0.00000 -0.00289 -0.00283 2.10451 A34 2.06249 0.00006 0.00000 0.00326 0.00293 2.06542 A35 2.10058 -0.00008 0.00000 -0.00105 -0.00078 2.09980 A36 2.06907 0.00002 0.00000 0.00204 0.00219 2.07126 A37 1.57447 -0.00002 0.00000 -0.00368 -0.00392 1.57055 A38 2.06300 0.00007 0.00000 -0.00128 -0.00170 2.06130 A39 2.10727 0.00000 0.00000 0.00039 0.00046 2.10773 A40 2.10010 -0.00007 0.00000 0.00076 0.00111 2.10121 A41 1.57096 0.00001 0.00000 0.00432 0.00408 1.57503 A42 2.07177 0.00000 0.00000 -0.00287 -0.00276 2.06901 A43 0.95340 0.00000 0.00000 0.00808 0.00825 0.96165 A44 0.85984 -0.00005 0.00000 0.00339 0.00344 0.86328 A45 1.59329 0.00010 0.00000 -0.01672 -0.01701 1.57628 A46 2.31647 0.00003 0.00000 0.00961 0.00977 2.32624 A47 0.87958 -0.00002 0.00000 0.02453 0.02467 0.90425 A48 1.87910 0.00005 0.00000 -0.00577 -0.00596 1.87313 A49 1.74553 0.00007 0.00000 0.00431 0.00450 1.75003 A50 1.34550 0.00000 0.00000 0.02185 0.02184 1.36734 A51 0.97764 -0.00004 0.00000 0.02446 0.02482 1.00246 A52 0.91749 -0.00004 0.00000 0.01069 0.01183 0.92933 A53 1.73590 0.00012 0.00000 -0.03420 -0.03511 1.70079 A54 2.54384 0.00009 0.00000 0.04059 0.04092 2.58476 A55 0.84711 0.00000 0.00000 -0.00177 -0.00186 0.84525 A56 2.07898 -0.00002 0.00000 0.00302 0.00274 2.08172 A57 1.56995 0.00000 0.00000 0.00505 0.00504 1.57500 A58 1.42383 -0.00001 0.00000 -0.00862 -0.00817 1.41566 A59 1.28675 -0.00002 0.00000 -0.00395 -0.00381 1.28294 A60 2.32018 0.00003 0.00000 -0.00713 -0.00753 2.31265 A61 1.56766 0.00013 0.00000 0.01525 0.01533 1.58299 A62 2.20163 0.00006 0.00000 0.00188 0.00184 2.20347 A63 2.10305 0.00016 0.00000 0.00139 0.00102 2.10408 A64 1.86850 -0.00024 0.00000 -0.00452 -0.00412 1.86438 A65 0.88458 0.00001 0.00000 -0.01663 -0.01648 0.86810 A66 1.87583 0.00004 0.00000 0.00684 0.00647 1.88230 A67 1.74680 0.00006 0.00000 -0.02280 -0.02257 1.72422 A68 0.95403 0.00001 0.00000 -0.00452 -0.00445 0.94958 A69 0.85948 -0.00001 0.00000 0.00007 0.00021 0.85969 A70 1.59022 0.00007 0.00000 0.01813 0.01770 1.60792 A71 2.31890 0.00006 0.00000 -0.02465 -0.02434 2.29456 A72 1.34898 0.00000 0.00000 -0.01386 -0.01396 1.33502 A73 0.98229 -0.00002 0.00000 -0.01857 -0.01822 0.96407 A74 1.73059 0.00009 0.00000 0.03837 0.03735 1.76793 A75 0.91531 -0.00004 0.00000 -0.00751 -0.00615 0.90916 A76 2.55037 0.00011 0.00000 -0.04721 -0.04667 2.50370 A77 0.84527 0.00000 0.00000 0.00136 0.00130 0.84657 A78 1.56780 0.00001 0.00000 -0.00561 -0.00565 1.56216 A79 2.07650 -0.00001 0.00000 0.00825 0.00802 2.08452 A80 1.42514 0.00000 0.00000 -0.01252 -0.01213 1.41301 A81 2.31565 0.00003 0.00000 0.00829 0.00775 2.32340 A82 1.28569 -0.00001 0.00000 0.01452 0.01460 1.30029 A83 1.56969 0.00012 0.00000 -0.02839 -0.02822 1.54147 A84 2.20321 0.00004 0.00000 -0.00077 -0.00088 2.20233 A85 1.86867 -0.00022 0.00000 -0.00266 -0.00240 1.86627 A86 2.10314 0.00015 0.00000 0.00687 0.00671 2.10984 A87 1.90041 0.00063 0.00000 0.00801 0.00767 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0.00004 0.00000 0.00850 0.00836 2.36147 D159 -0.79922 0.00003 0.00000 0.00996 0.00996 -0.78926 D160 -2.69249 0.00007 0.00000 0.01308 0.01320 -2.67929 D161 0.43837 0.00006 0.00000 0.01454 0.01480 0.45316 D162 -0.00943 0.00003 0.00000 0.01104 0.01117 0.00175 D163 3.12143 0.00002 0.00000 0.01250 0.01277 3.13420 D164 -1.94539 -0.00001 0.00000 0.00680 0.00673 -1.93867 D165 1.21202 -0.00005 0.00000 -0.00286 -0.00289 1.20913 D166 -1.88039 0.00008 0.00000 -0.00462 -0.00447 -1.88486 D167 1.27702 0.00003 0.00000 -0.01428 -0.01409 1.26294 D168 -2.41948 0.00008 0.00000 0.00601 0.00639 -2.41309 D169 0.73793 0.00003 0.00000 -0.00365 -0.00323 0.73470 D170 -1.51419 -0.00006 0.00000 0.01369 0.01349 -1.50070 D171 1.64322 -0.00011 0.00000 0.00403 0.00387 1.64709 D172 -2.35014 -0.00003 0.00000 0.00836 0.00816 -2.34198 D173 0.80727 -0.00008 0.00000 -0.00130 -0.00145 0.80582 D174 0.00839 -0.00001 0.00000 0.00425 0.00410 0.01249 D175 -3.11739 -0.00006 0.00000 -0.00541 -0.00552 -3.12290 D176 2.69546 -0.00007 0.00000 0.01036 0.01026 2.70572 D177 -0.43032 -0.00011 0.00000 0.00070 0.00064 -0.42968 D178 -0.01431 0.00004 0.00000 0.00278 0.00299 -0.01132 D179 3.11475 0.00008 0.00000 0.01049 0.01063 3.12538 D180 0.01469 -0.00005 0.00000 -0.00843 -0.00863 0.00607 D181 -3.11839 -0.00004 0.00000 -0.00962 -0.00992 -3.12832 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.215074 0.001800 NO RMS Displacement 0.028483 0.001200 NO Predicted change in Energy=-1.603540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386442 -0.773661 -0.523000 2 6 0 1.297251 -1.368579 0.301808 3 6 0 1.300087 1.344721 0.306729 4 6 0 2.427279 0.750418 -0.466640 5 1 0 3.365705 -1.186055 -0.151125 6 1 0 2.286609 -1.118067 -1.588779 7 1 0 3.383048 1.071170 0.036860 8 1 0 2.451052 1.176336 -1.505195 9 6 0 0.831758 -0.709787 1.437983 10 1 0 0.331067 -1.268181 2.243150 11 6 0 0.822208 0.685650 1.437352 12 1 0 0.302796 1.239172 2.234083 13 1 0 1.147175 2.430703 0.194063 14 1 0 1.151494 -2.456918 0.201913 15 6 0 -0.274782 -0.717810 -1.028249 16 1 0 0.131133 -1.384682 -1.794473 17 6 0 -0.248814 0.688676 -1.050950 18 1 0 0.199569 1.313650 -1.828239 19 6 0 -1.438810 1.157608 -0.282962 20 6 0 -1.475790 -1.115012 -0.235252 21 8 0 -2.150046 0.042258 0.201677 22 8 0 -1.906145 2.248664 -0.004420 23 8 0 -1.976431 -2.177782 0.091216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490159 0.000000 3 C 2.521143 2.713306 0.000000 4 C 1.525667 2.521433 1.490590 0.000000 5 H 1.125751 2.125316 3.298672 2.174883 0.000000 6 H 1.124485 2.148466 3.260598 2.184083 1.798866 7 H 2.170269 3.220733 2.118109 1.126893 2.265105 8 H 2.184346 3.327628 2.153170 1.122749 2.872452 9 C 2.503314 1.393407 2.391668 2.881923 3.028694 10 H 3.481480 2.170806 3.393520 3.976406 3.866307 11 C 2.901620 2.394782 1.393216 2.491111 3.534956 12 H 3.999323 3.394553 2.172654 3.470766 4.577375 13 H 3.509688 3.803771 1.102467 2.213268 4.256990 14 H 2.209966 1.102591 3.805985 3.515906 2.577297 15 C 2.709337 2.159592 2.918289 3.126056 3.773824 16 H 2.660152 2.398851 3.637464 3.405008 3.633525 17 C 3.059695 2.907330 2.161662 2.739836 4.170018 18 H 3.292860 3.596714 2.402123 2.670931 4.368712 19 C 4.291849 3.769562 2.807900 3.891810 5.347289 20 C 3.887950 2.835927 3.748269 4.332126 4.842747 21 O 4.665898 3.726170 3.689291 4.679748 5.661866 22 O 5.275384 4.841483 3.345721 4.608357 6.293744 23 O 4.624227 3.378779 4.815604 5.317727 5.438811 6 7 8 9 10 6 H 0.000000 7 H 2.938986 0.000000 8 H 2.301806 1.804884 0.000000 9 C 3.382983 3.412336 3.852515 0.000000 10 H 4.304690 4.433381 4.951776 1.100358 0.000000 11 C 3.815145 2.944131 3.398895 1.395470 2.169789 12 H 4.909824 3.787344 4.312906 2.170718 2.507528 13 H 4.131659 2.621482 2.482138 3.392566 4.306568 14 H 2.507506 4.177856 4.219431 2.163924 2.500569 15 C 2.652381 4.208874 3.353421 2.703109 3.372241 16 H 2.181621 4.467655 3.467639 3.375668 4.044249 17 C 3.159422 3.810519 2.780904 3.052561 3.875132 18 H 3.213459 3.697557 2.278681 3.893863 4.822795 19 C 4.556599 4.833226 4.077405 3.406508 3.924049 20 C 3.998462 5.334955 4.720500 2.879010 3.070939 21 O 4.923007 5.630360 5.036829 3.314390 3.469984 22 O 5.605734 5.418834 4.731530 4.281246 4.735492 23 O 4.703072 6.267588 5.779380 3.443067 3.283709 11 12 13 14 15 11 C 0.000000 12 H 1.100435 0.000000 13 H 2.167160 2.508866 0.000000 14 H 3.392709 4.302451 4.887629 0.000000 15 C 3.041755 3.847880 3.664579 2.563602 0.000000 16 H 3.899815 4.810753 4.420835 2.485233 1.093885 17 C 2.709012 3.376206 2.556072 3.664054 1.406909 18 H 3.383216 4.064316 2.497093 4.386896 2.234238 19 C 2.880005 3.061921 2.921583 4.473206 2.329722 20 C 3.364637 3.847488 4.431293 2.982356 1.492995 21 O 3.282551 3.402898 4.071412 4.140778 2.367918 22 O 3.459137 3.302936 3.065175 5.615534 3.536882 23 O 4.224181 4.632745 5.568270 3.142305 2.506059 16 17 18 19 20 16 H 0.000000 17 C 2.235174 0.000000 18 H 2.699411 1.093534 0.000000 19 C 3.348525 1.491909 2.257546 0.000000 20 C 2.255237 2.328976 3.353034 2.273421 0.000000 21 O 3.350306 2.366773 3.355248 1.408807 1.408830 22 O 4.533872 2.505101 2.938469 1.219177 3.398941 23 O 2.937117 3.536352 4.539755 3.399098 1.219304 21 22 23 21 O 0.000000 22 O 2.229393 0.000000 23 O 2.229556 4.428037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388618 -0.742850 -0.548094 2 6 0 1.311271 -1.363284 0.273465 3 6 0 1.284871 1.349425 0.323850 4 6 0 2.413376 0.780429 -0.466452 5 1 0 3.374660 -1.150702 -0.189355 6 1 0 2.285607 -1.070484 -1.618847 7 1 0 3.368870 1.103125 0.036328 8 1 0 2.425828 1.223859 -1.497850 9 6 0 0.846066 -0.728662 1.423431 10 1 0 0.356652 -1.305840 2.222260 11 6 0 0.821460 0.666405 1.446252 12 1 0 0.301277 1.200858 2.255403 13 1 0 1.119527 2.435406 0.230369 14 1 0 1.176619 -2.451328 0.156260 15 6 0 -0.276269 -0.707567 -1.035576 16 1 0 0.131846 -1.357094 -1.815410 17 6 0 -0.265622 0.699302 -1.034860 18 1 0 0.170950 1.342011 -1.804370 19 6 0 -1.455610 1.142355 -0.251645 20 6 0 -1.467763 -1.131012 -0.241804 21 8 0 -2.151620 0.011389 0.218696 22 8 0 -1.932873 2.223454 0.048083 23 8 0 -1.954786 -2.204475 0.069947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602573 0.8611751 0.6537914 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9695263017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512775557549E-01 A.U. after 14 cycles Convg = 0.8128D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285044 0.001259652 -0.001088897 2 6 -0.000108743 -0.000162172 0.000207211 3 6 0.000524450 0.000455942 -0.000313390 4 6 0.000063469 -0.001733083 -0.000153855 5 1 -0.000133291 0.000556994 0.000450058 6 1 0.000559533 0.000759119 0.000760946 7 1 -0.000233663 0.000099339 -0.000601000 8 1 -0.000061620 -0.000743211 0.000484744 9 6 0.000030147 -0.001781373 -0.000283575 10 1 -0.000043951 -0.000207102 0.000298266 11 6 -0.000139350 0.001491972 0.000001178 12 1 0.000076032 0.000096524 0.000230044 13 1 0.000056397 -0.000109003 0.000102639 14 1 -0.000020651 0.000033240 -0.000123357 15 6 -0.002590580 -0.001601572 0.001602479 16 1 -0.000671897 0.000212533 0.000570672 17 6 -0.001534408 0.001771896 0.001373543 18 1 -0.000599844 -0.000199016 0.000454025 19 6 0.001568398 -0.001232343 -0.001106350 20 6 0.001275299 0.000777674 -0.001466653 21 8 0.003054487 -0.000267560 -0.002017485 22 8 -0.000719330 0.003757794 0.000273480 23 8 -0.000635927 -0.003236245 0.000345277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757794 RMS 0.001109421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003701112 RMS 0.000500821 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 21 22 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03702 0.00004 0.00213 0.00493 0.00768 Eigenvalues --- 0.00823 0.01067 0.01254 0.01662 0.01756 Eigenvalues --- 0.01932 0.02279 0.02633 0.02767 0.02790 Eigenvalues --- 0.03020 0.03146 0.03706 0.03951 0.04103 Eigenvalues --- 0.04449 0.04794 0.05011 0.05910 0.06391 Eigenvalues --- 0.06522 0.07219 0.07737 0.07925 0.08568 Eigenvalues --- 0.09120 0.09498 0.09695 0.10961 0.11738 Eigenvalues --- 0.13365 0.13786 0.16147 0.18772 0.21625 Eigenvalues --- 0.22679 0.24794 0.24997 0.25495 0.26104 Eigenvalues --- 0.26486 0.27003 0.27922 0.28100 0.30879 Eigenvalues --- 0.30929 0.31228 0.32692 0.33576 0.33658 Eigenvalues --- 0.34648 0.35869 0.38225 0.42805 0.47884 Eigenvalues --- 0.56993 0.95590 1.01413 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34001 -0.32889 -0.23438 -0.22166 -0.15653 R15 R5 D41 D1 R10 1 -0.14764 -0.14080 0.13533 -0.13376 -0.13349 RFO step: Lambda0=5.339353959D-10 Lambda=-3.45279189D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01276334 RMS(Int)= 0.00025923 Iteration 2 RMS(Cart)= 0.00019067 RMS(Int)= 0.00012586 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81599 0.00045 0.00000 0.00110 0.00119 2.81718 R2 2.88309 -0.00155 0.00000 -0.00585 -0.00567 2.87743 R3 2.12736 -0.00017 0.00000 0.00031 0.00031 2.12767 R4 2.12497 -0.00066 0.00000 -0.00379 -0.00345 2.12152 R5 5.11991 0.00011 0.00000 0.02618 0.02601 5.14592 R6 5.02696 0.00035 0.00000 0.01749 0.01736 5.04432 R7 2.63316 -0.00023 0.00000 -0.00032 -0.00031 2.63285 R8 2.08359 0.00006 0.00000 -0.00028 -0.00028 2.08331 R9 4.08104 -0.00002 0.00000 0.00300 0.00308 4.08412 R10 4.53317 -0.00010 0.00000 0.00103 0.00113 4.53430 R11 2.81681 0.00013 0.00000 -0.00020 -0.00014 2.81667 R12 2.63280 0.00016 0.00000 0.00037 0.00034 2.63314 R13 2.08336 -0.00003 0.00000 -0.00034 -0.00033 2.08303 R14 4.08495 0.00002 0.00000 0.00282 0.00287 4.08782 R15 4.53935 -0.00011 0.00000 0.00034 0.00040 4.53976 R16 2.12952 -0.00044 0.00000 -0.00117 -0.00117 2.12835 R17 2.12169 -0.00055 0.00000 -0.00174 -0.00150 2.12019 R18 5.17754 -0.00004 0.00000 -0.00539 -0.00548 5.17206 R19 5.04733 0.00015 0.00000 0.00167 0.00161 5.04894 R20 5.01227 -0.00004 0.00000 0.08216 0.08185 5.09412 R21 5.25515 -0.00031 0.00000 -0.04500 -0.04511 5.21004 R22 2.07937 0.00034 0.00000 0.00068 0.00068 2.08006 R23 2.63706 0.00167 0.00000 0.00359 0.00355 2.64061 R24 5.10813 0.00021 0.00000 0.00261 0.00275 5.11089 R25 2.07952 0.00018 0.00000 0.00033 0.00033 2.07985 R26 5.11929 0.00029 0.00000 -0.00006 0.00005 5.11934 R27 4.83028 -0.00009 0.00000 0.00454 0.00453 4.83481 R28 4.84451 -0.00016 0.00000 -0.00460 -0.00456 4.83995 R29 2.06714 -0.00073 0.00000 -0.00192 -0.00190 2.06524 R30 2.65867 0.00197 0.00000 0.00308 0.00286 2.66154 R31 2.82135 -0.00263 0.00000 -0.00728 -0.00731 2.81404 R32 2.06648 -0.00059 0.00000 -0.00148 -0.00149 2.06499 R33 2.81930 -0.00248 0.00000 -0.00612 -0.00613 2.81317 R34 2.66226 0.00016 0.00000 0.00059 0.00065 2.66291 R35 2.30391 0.00370 0.00000 0.00298 0.00298 2.30689 R36 2.66230 -0.00002 0.00000 0.00034 0.00039 2.66270 R37 2.30415 0.00317 0.00000 0.00260 0.00260 2.30675 A1 1.98006 0.00044 0.00000 0.00214 0.00171 1.98177 A2 1.88254 -0.00002 0.00000 -0.00538 -0.00485 1.87769 A3 1.91499 0.00007 0.00000 0.00515 0.00509 1.92009 A4 1.90759 -0.00031 0.00000 -0.00332 -0.00328 1.90430 A5 1.92128 -0.00032 0.00000 -0.00235 -0.00209 1.91919 A6 1.58338 0.00037 0.00000 -0.01624 -0.01633 1.56705 A7 1.84399 0.00021 0.00000 -0.02532 -0.02540 1.81859 A8 1.85263 0.00012 0.00000 0.00379 0.00342 1.85606 A9 2.74812 -0.00004 0.00000 0.00594 0.00492 2.75304 A10 2.51706 0.00009 0.00000 0.03255 0.03237 2.54943 A11 0.92900 0.00018 0.00000 0.02538 0.02560 0.95460 A12 2.10220 -0.00019 0.00000 -0.00572 -0.00568 2.09652 A13 2.02700 0.00023 0.00000 0.00121 0.00121 2.02821 A14 2.09024 -0.00005 0.00000 0.00212 0.00210 2.09234 A15 2.15715 0.00001 0.00000 0.00026 0.00025 2.15740 A16 1.42017 0.00001 0.00000 0.00020 0.00021 1.42038 A17 2.08497 -0.00016 0.00000 0.00313 0.00314 2.08811 A18 2.03153 0.00025 0.00000 -0.00089 -0.00088 2.03065 A19 2.09595 -0.00008 0.00000 -0.00084 -0.00084 2.09511 A20 2.16277 -0.00005 0.00000 -0.00211 -0.00211 2.16066 A21 1.42869 0.00005 0.00000 -0.00236 -0.00237 1.42632 A22 1.97927 0.00037 0.00000 0.00236 0.00206 1.98134 A23 1.90027 -0.00021 0.00000 0.00091 0.00092 1.90119 A24 1.92341 -0.00030 0.00000 -0.00348 -0.00328 1.92013 A25 1.51423 0.00031 0.00000 0.01840 0.01834 1.53257 A26 1.74112 0.00020 0.00000 0.02552 0.02546 1.76658 A27 1.87137 -0.00004 0.00000 0.00029 0.00060 1.87197 A28 1.92270 0.00007 0.00000 0.00152 0.00146 1.92416 A29 1.86227 0.00010 0.00000 -0.00173 -0.00190 1.86037 A30 2.76552 -0.00003 0.00000 -0.00306 -0.00370 2.76182 A31 2.63655 0.00001 0.00000 -0.02789 -0.02792 2.60862 A32 1.00760 0.00008 0.00000 -0.01600 -0.01577 0.99183 A33 2.10451 -0.00002 0.00000 0.00156 0.00158 2.10609 A34 2.06542 -0.00019 0.00000 -0.00167 -0.00174 2.06368 A35 2.09980 0.00024 0.00000 0.00081 0.00086 2.10065 A36 2.07126 0.00000 0.00000 0.00077 0.00080 2.07206 A37 1.57055 0.00004 0.00000 0.00152 0.00147 1.57202 A38 2.06130 -0.00018 0.00000 0.00068 0.00061 2.06190 A39 2.10773 0.00001 0.00000 0.00005 0.00006 2.10779 A40 2.10121 0.00020 0.00000 -0.00036 -0.00029 2.10092 A41 1.57503 0.00002 0.00000 -0.00140 -0.00144 1.57359 A42 2.06901 0.00005 0.00000 0.00295 0.00297 2.07198 A43 0.96165 -0.00005 0.00000 -0.00450 -0.00447 0.95718 A44 0.86328 0.00017 0.00000 -0.00186 -0.00185 0.86144 A45 1.57628 -0.00040 0.00000 0.00656 0.00649 1.58277 A46 2.32624 0.00005 0.00000 -0.00371 -0.00367 2.32256 A47 0.90425 0.00000 0.00000 -0.01158 -0.01153 0.89272 A48 1.87313 -0.00018 0.00000 0.00197 0.00191 1.87504 A49 1.75003 -0.00006 0.00000 -0.00098 -0.00094 1.74909 A50 1.36734 -0.00016 0.00000 -0.01081 -0.01080 1.35654 A51 1.00246 0.00018 0.00000 -0.01124 -0.01115 0.99131 A52 0.92933 0.00035 0.00000 -0.00310 -0.00288 0.92645 A53 1.70079 -0.00057 0.00000 0.01403 0.01384 1.71463 A54 2.58476 -0.00007 0.00000 -0.01760 -0.01752 2.56724 A55 0.84525 -0.00006 0.00000 0.00053 0.00050 0.84576 A56 2.08172 0.00004 0.00000 -0.00001 -0.00006 2.08167 A57 1.57500 -0.00001 0.00000 -0.00231 -0.00232 1.57267 A58 1.41566 0.00017 0.00000 0.00493 0.00502 1.42068 A59 1.28294 0.00010 0.00000 0.00279 0.00282 1.28576 A60 2.31265 -0.00015 0.00000 0.00269 0.00259 2.31524 A61 1.58299 -0.00024 0.00000 -0.00607 -0.00606 1.57693 A62 2.20347 -0.00021 0.00000 -0.00144 -0.00146 2.20201 A63 2.10408 -0.00045 0.00000 -0.00209 -0.00215 2.10193 A64 1.86438 0.00067 0.00000 0.00306 0.00314 1.86752 A65 0.86810 0.00000 0.00000 0.00721 0.00723 0.87533 A66 1.88230 -0.00013 0.00000 -0.00256 -0.00262 1.87968 A67 1.72422 -0.00003 0.00000 0.01042 0.01046 1.73468 A68 0.94958 -0.00002 0.00000 0.00152 0.00153 0.95112 A69 0.85969 0.00010 0.00000 -0.00012 -0.00009 0.85959 A70 1.60792 -0.00028 0.00000 -0.00743 -0.00751 1.60041 A71 2.29456 0.00002 0.00000 0.01099 0.01105 2.30561 A72 1.33502 -0.00008 0.00000 0.00580 0.00577 1.34078 A73 0.96407 0.00015 0.00000 0.00850 0.00856 0.97263 A74 1.76793 -0.00043 0.00000 -0.01674 -0.01694 1.75099 A75 0.90916 0.00025 0.00000 0.00470 0.00496 0.91412 A76 2.50370 -0.00007 0.00000 0.02073 0.02084 2.52454 A77 0.84657 -0.00002 0.00000 -0.00055 -0.00056 0.84600 A78 1.56216 -0.00005 0.00000 0.00261 0.00261 1.56477 A79 2.08452 0.00007 0.00000 -0.00106 -0.00111 2.08341 A80 1.41301 0.00014 0.00000 0.00642 0.00649 1.41950 A81 2.32340 -0.00012 0.00000 -0.00290 -0.00299 2.32041 A82 1.30029 0.00009 0.00000 -0.00409 -0.00408 1.29621 A83 1.54147 -0.00022 0.00000 0.01219 0.01222 1.55369 A84 2.20233 -0.00014 0.00000 -0.00058 -0.00060 2.20173 A85 1.86627 0.00057 0.00000 0.00193 0.00197 1.86824 A86 2.10984 -0.00042 0.00000 -0.00457 -0.00462 2.10523 A87 1.90808 -0.00183 0.00000 -0.00618 -0.00624 1.90184 A88 2.35272 -0.00024 0.00000 -0.00049 -0.00046 2.35225 A89 2.02238 0.00207 0.00000 0.00665 0.00668 2.02906 A90 1.90835 -0.00177 0.00000 -0.00631 -0.00638 1.90197 A91 2.35237 -0.00022 0.00000 -0.00020 -0.00016 2.35221 A92 2.02243 0.00199 0.00000 0.00649 0.00653 2.02896 A93 1.87761 0.00236 0.00000 0.00753 0.00754 1.88515 D1 -0.49722 -0.00003 0.00000 -0.03559 -0.03554 -0.53276 D2 3.02115 0.00000 0.00000 -0.02936 -0.02943 2.99172 D3 1.61836 -0.00015 0.00000 -0.04220 -0.04199 1.57637 D4 -1.14646 -0.00013 0.00000 -0.03597 -0.03588 -1.18234 D5 -2.65405 0.00002 0.00000 -0.03796 -0.03793 -2.69198 D6 0.86432 0.00004 0.00000 -0.03173 -0.03183 0.83250 D7 -0.08641 0.00001 0.00000 0.04406 0.04412 -0.04229 D8 1.99527 0.00005 0.00000 0.04654 0.04683 2.04210 D9 -2.25098 -0.00013 0.00000 0.04301 0.04322 -2.20776 D10 -0.88173 -0.00004 0.00000 0.02993 0.03003 -0.85169 D11 -1.21997 0.00003 0.00000 0.03434 0.03448 -1.18550 D12 -2.18787 -0.00003 0.00000 0.05185 0.05149 -2.13638 D13 -0.10619 0.00001 0.00000 0.05434 0.05420 -0.05199 D14 1.93075 -0.00017 0.00000 0.05080 0.05059 1.98133 D15 -2.98319 -0.00008 0.00000 0.03773 0.03740 -2.94578 D16 2.96175 -0.00001 0.00000 0.04214 0.04185 3.00360 D17 2.06698 0.00018 0.00000 0.05055 0.05045 2.11742 D18 -2.13453 0.00022 0.00000 0.05303 0.05315 -2.08138 D19 -0.09759 0.00005 0.00000 0.04950 0.04954 -0.04805 D20 1.27166 0.00013 0.00000 0.03642 0.03636 1.30802 D21 0.93341 0.00020 0.00000 0.04084 0.04080 0.97422 D22 0.76930 0.00003 0.00000 0.02645 0.02641 0.79571 D23 2.85098 0.00007 0.00000 0.02893 0.02912 2.88010 D24 -1.39527 -0.00011 0.00000 0.02540 0.02551 -1.36976 D25 -0.02602 -0.00002 0.00000 0.01232 0.01232 -0.01369 D26 -0.36426 0.00005 0.00000 0.01674 0.01677 -0.34749 D27 1.08996 -0.00003 0.00000 0.03002 0.02991 1.11987 D28 -3.11154 0.00000 0.00000 0.03250 0.03261 -3.07893 D29 -1.07461 -0.00017 0.00000 0.02897 0.02900 -1.04560 D30 0.29465 -0.00008 0.00000 0.01589 0.01582 0.31046 D31 -0.04360 -0.00002 0.00000 0.02031 0.02026 -0.02334 D32 -1.52148 -0.00027 0.00000 -0.01663 -0.01658 -1.53806 D33 -2.60532 -0.00017 0.00000 -0.02066 -0.02056 -2.62588 D34 0.05060 -0.00001 0.00000 -0.02404 -0.02401 0.02660 D35 -1.93465 -0.00058 0.00000 -0.03365 -0.03364 -1.96829 D36 1.15174 -0.00011 0.00000 -0.09335 -0.09356 1.05818 D37 0.06791 -0.00001 0.00000 -0.09739 -0.09755 -0.02964 D38 2.72383 0.00015 0.00000 -0.10077 -0.10099 2.62284 D39 0.73858 -0.00043 0.00000 -0.11037 -0.11062 0.62796 D40 -2.73743 -0.00003 0.00000 0.01111 0.01101 -2.72642 D41 0.57918 -0.00021 0.00000 0.00652 0.00641 0.58559 D42 0.01384 0.00001 0.00000 0.00439 0.00441 0.01825 D43 -2.95273 -0.00017 0.00000 -0.00020 -0.00019 -2.95292 D44 1.75783 -0.00001 0.00000 0.00648 0.00650 1.76433 D45 -1.20874 -0.00019 0.00000 0.00189 0.00190 -1.20684 D46 1.98673 -0.00019 0.00000 0.01134 0.01131 1.99804 D47 0.62690 -0.00007 0.00000 -0.03068 -0.03076 0.59614 D48 -1.47127 0.00000 0.00000 -0.03345 -0.03358 -1.50485 D49 2.79185 -0.00014 0.00000 -0.03235 -0.03242 2.75943 D50 -2.90918 -0.00006 0.00000 -0.02718 -0.02718 -2.93636 D51 1.27584 0.00001 0.00000 -0.02995 -0.03001 1.24583 D52 -0.74423 -0.00012 0.00000 -0.02884 -0.02885 -0.77308 D53 -0.59672 0.00021 0.00000 0.00221 0.00228 -0.59444 D54 2.71641 0.00003 0.00000 -0.00025 -0.00019 2.71623 D55 2.95407 0.00011 0.00000 -0.00145 -0.00147 2.95260 D56 -0.01598 -0.00006 0.00000 -0.00391 -0.00393 -0.01992 D57 1.18971 0.00014 0.00000 0.00405 0.00404 1.19375 D58 -1.78035 -0.00003 0.00000 0.00159 0.00158 -1.77877 D59 1.58372 0.00014 0.00000 -0.01493 -0.01498 1.56874 D60 2.67783 0.00009 0.00000 -0.01655 -0.01664 2.66119 D61 0.05015 -0.00001 0.00000 -0.02357 -0.02366 0.02649 D62 2.05627 0.00052 0.00000 -0.02326 -0.02339 2.03288 D63 -0.81859 -0.00014 0.00000 -0.07818 -0.07806 -0.89665 D64 0.27552 -0.00019 0.00000 -0.07980 -0.07972 0.19580 D65 -2.35216 -0.00028 0.00000 -0.08682 -0.08673 -2.43890 D66 -0.34605 0.00025 0.00000 -0.08651 -0.08646 -0.43251 D67 0.94966 0.00016 0.00000 0.00801 0.00804 0.95770 D68 -0.01802 0.00000 0.00000 0.00936 0.00936 -0.00866 D69 2.95270 0.00016 0.00000 0.01185 0.01185 2.96455 D70 0.79178 0.00000 0.00000 0.00937 0.00935 0.80113 D71 -2.98508 -0.00015 0.00000 0.00471 0.00470 -2.98038 D72 -0.01436 0.00000 0.00000 0.00720 0.00719 -0.00717 D73 -2.17528 -0.00015 0.00000 0.00472 0.00469 -2.17059 D74 -0.82512 -0.00002 0.00000 0.00702 0.00705 -0.81808 D75 2.14560 0.00013 0.00000 0.00951 0.00954 2.15514 D76 -0.01532 -0.00002 0.00000 0.00704 0.00704 -0.00828 D77 -2.49562 -0.00014 0.00000 -0.00170 -0.00169 -2.49731 D78 -2.36751 -0.00024 0.00000 0.00375 0.00368 -2.36383 D79 -1.38100 0.00014 0.00000 -0.00154 -0.00154 -1.38253 D80 -1.75131 0.00008 0.00000 -0.01490 -0.01490 -1.76620 D81 2.21301 0.00034 0.00000 -0.01130 -0.01125 2.20175 D82 0.34564 -0.00034 0.00000 -0.01457 -0.01458 0.33105 D83 1.60406 -0.00046 0.00000 -0.00398 -0.00401 1.60005 D84 1.73217 -0.00056 0.00000 0.00147 0.00136 1.73353 D85 2.71869 -0.00018 0.00000 -0.00383 -0.00386 2.71483 D86 2.34838 -0.00023 0.00000 -0.01718 -0.01722 2.33116 D87 0.02951 0.00002 0.00000 -0.01359 -0.01358 0.01593 D88 -1.83786 -0.00066 0.00000 -0.01685 -0.01691 -1.85477 D89 -1.59320 0.00033 0.00000 -0.00245 -0.00238 -1.59558 D90 -1.74630 0.00045 0.00000 0.00469 0.00485 -1.74146 D91 -2.71012 0.00018 0.00000 -0.00152 -0.00148 -2.71160 D92 0.02944 0.00002 0.00000 -0.01354 -0.01354 0.01590 D93 -2.27966 0.00020 0.00000 -0.01425 -0.01421 -2.29387 D94 1.90099 0.00060 0.00000 -0.01240 -0.01234 1.88865 D95 2.50265 0.00007 0.00000 -0.00224 -0.00222 2.50043 D96 2.34955 0.00018 0.00000 0.00491 0.00501 2.35456 D97 1.38573 -0.00009 0.00000 -0.00130 -0.00132 1.38441 D98 -2.15789 -0.00025 0.00000 -0.01332 -0.01338 -2.17127 D99 1.81620 -0.00007 0.00000 -0.01403 -0.01405 1.80215 D100 -0.28634 0.00033 0.00000 -0.01218 -0.01218 -0.29852 D101 -0.54012 0.00008 0.00000 0.01556 0.01554 -0.52459 D102 -0.02819 0.00002 0.00000 0.01341 0.01339 -0.01480 D103 0.35162 -0.00003 0.00000 0.01892 0.01880 0.37042 D104 -0.97686 0.00003 0.00000 0.01147 0.01148 -0.96537 D105 -0.56368 0.00013 0.00000 0.02246 0.02243 -0.54124 D106 1.24065 0.00000 0.00000 0.01210 0.01204 1.25268 D107 -2.37998 -0.00007 0.00000 0.00406 0.00399 -2.37599 D108 -0.03289 0.00003 0.00000 0.01439 0.01439 -0.01850 D109 0.47904 -0.00002 0.00000 0.01224 0.01224 0.49128 D110 0.85886 -0.00008 0.00000 0.01775 0.01765 0.87651 D111 -0.46962 -0.00002 0.00000 0.01030 0.01034 -0.45929 D112 -0.05644 0.00009 0.00000 0.02129 0.02129 -0.03516 D113 1.74788 -0.00004 0.00000 0.01093 0.01089 1.75877 D114 -1.87275 -0.00012 0.00000 0.00289 0.00285 -1.86990 D115 -0.94460 0.00018 0.00000 0.02259 0.02263 -0.92198 D116 -0.43267 0.00012 0.00000 0.02044 0.02048 -0.41220 D117 -0.05286 0.00007 0.00000 0.02595 0.02589 -0.02697 D118 -1.38134 0.00013 0.00000 0.01851 0.01858 -1.36277 D119 -0.96816 0.00024 0.00000 0.02949 0.02952 -0.93864 D120 0.83616 0.00011 0.00000 0.01913 0.01913 0.85529 D121 -2.78447 0.00003 0.00000 0.01109 0.01109 -2.77338 D122 0.42154 0.00003 0.00000 0.01106 0.01103 0.43257 D123 0.93347 -0.00003 0.00000 0.00891 0.00888 0.94236 D124 1.31328 -0.00008 0.00000 0.01442 0.01430 1.32758 D125 -0.01520 -0.00002 0.00000 0.00698 0.00698 -0.00821 D126 0.39798 0.00008 0.00000 0.01796 0.01793 0.41591 D127 2.20230 -0.00005 0.00000 0.00760 0.00753 2.20984 D128 -1.41833 -0.00012 0.00000 -0.00044 -0.00051 -1.41883 D129 -0.03808 -0.00009 0.00000 0.01955 0.01956 -0.01852 D130 0.47385 -0.00014 0.00000 0.01740 0.01741 0.49126 D131 0.85366 -0.00020 0.00000 0.02291 0.02282 0.87648 D132 -0.47482 -0.00014 0.00000 0.01546 0.01551 -0.45931 D133 -0.06164 -0.00003 0.00000 0.02645 0.02646 -0.03518 D134 1.74268 -0.00016 0.00000 0.01609 0.01606 1.75874 D135 -1.87795 -0.00023 0.00000 0.00805 0.00802 -1.86993 D136 -1.80460 0.00011 0.00000 0.01403 0.01408 -1.79052 D137 -1.29266 0.00005 0.00000 0.01189 0.01193 -1.28073 D138 -0.91285 0.00000 0.00000 0.01739 0.01734 -0.89551 D139 -2.24133 0.00006 0.00000 0.00995 0.01003 -2.23130 D140 -1.82815 0.00017 0.00000 0.02094 0.02098 -1.80717 D141 -0.02383 0.00003 0.00000 0.01057 0.01058 -0.01325 D142 2.63873 -0.00004 0.00000 0.00254 0.00254 2.64126 D143 1.83149 0.00017 0.00000 0.01538 0.01543 1.84692 D144 2.34342 0.00011 0.00000 0.01323 0.01328 2.35671 D145 2.72324 0.00006 0.00000 0.01874 0.01869 2.74193 D146 1.39476 0.00012 0.00000 0.01129 0.01138 1.40613 D147 1.80794 0.00023 0.00000 0.02228 0.02233 1.83026 D148 -2.67093 0.00009 0.00000 0.01191 0.01193 -2.65900 D149 -0.00837 0.00002 0.00000 0.00388 0.00389 -0.00448 D150 1.86949 0.00012 0.00000 0.00714 0.00715 1.87664 D151 -1.28124 0.00014 0.00000 0.00556 0.00560 -1.27564 D152 1.95252 -0.00004 0.00000 -0.00104 -0.00103 1.95149 D153 -1.19821 -0.00003 0.00000 -0.00262 -0.00258 -1.20079 D154 2.40836 -0.00002 0.00000 0.00640 0.00603 2.41439 D155 -0.74237 -0.00001 0.00000 0.00482 0.00448 -0.73789 D156 1.52969 -0.00011 0.00000 -0.00520 -0.00515 1.52454 D157 -1.62104 -0.00009 0.00000 -0.00678 -0.00670 -1.62774 D158 2.36147 -0.00008 0.00000 -0.00253 -0.00256 2.35890 D159 -0.78926 -0.00007 0.00000 -0.00411 -0.00411 -0.79338 D160 -2.67929 -0.00003 0.00000 -0.00262 -0.00259 -2.68188 D161 0.45316 -0.00002 0.00000 -0.00420 -0.00414 0.44903 D162 0.00175 -0.00003 0.00000 -0.00377 -0.00373 -0.00198 D163 3.13420 -0.00002 0.00000 -0.00535 -0.00528 3.12892 D164 -1.93867 -0.00005 0.00000 -0.00475 -0.00478 -1.94344 D165 1.20913 0.00002 0.00000 -0.00104 -0.00106 1.20807 D166 -1.88486 -0.00022 0.00000 -0.00079 -0.00078 -1.88563 D167 1.26294 -0.00015 0.00000 0.00292 0.00294 1.26588 D168 -2.41309 -0.00012 0.00000 -0.00542 -0.00535 -2.41845 D169 0.73470 -0.00005 0.00000 -0.00171 -0.00163 0.73307 D170 -1.50070 0.00007 0.00000 -0.00735 -0.00740 -1.50810 D171 1.64709 0.00013 0.00000 -0.00364 -0.00368 1.64342 D172 -2.34198 0.00003 0.00000 -0.00517 -0.00523 -2.34720 D173 0.80582 0.00010 0.00000 -0.00147 -0.00151 0.80431 D174 0.01249 -0.00004 0.00000 -0.00291 -0.00293 0.00956 D175 -3.12290 0.00003 0.00000 0.00079 0.00079 -3.12211 D176 2.70572 -0.00003 0.00000 -0.00924 -0.00924 2.69647 D177 -0.42968 0.00003 0.00000 -0.00553 -0.00552 -0.43520 D178 -0.01132 0.00000 0.00000 0.00049 0.00053 -0.01079 D179 3.12538 -0.00006 0.00000 -0.00245 -0.00243 3.12295 D180 0.00607 0.00002 0.00000 0.00197 0.00192 0.00799 D181 -3.12832 0.00002 0.00000 0.00324 0.00317 -3.12515 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.095864 0.001800 NO RMS Displacement 0.012775 0.001200 NO Predicted change in Energy=-2.006621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394290 -0.778332 -0.509447 2 6 0 1.291705 -1.369606 0.301197 3 6 0 1.307328 1.344076 0.306420 4 6 0 2.422012 0.743804 -0.480213 5 1 0 3.366356 -1.172599 -0.100396 6 1 0 2.327958 -1.140145 -1.570134 7 1 0 3.385805 1.082658 -0.006113 8 1 0 2.420322 1.148089 -1.526795 9 6 0 0.828632 -0.710456 1.437952 10 1 0 0.324758 -1.266488 2.243259 11 6 0 0.831360 0.686890 1.439168 12 1 0 0.324024 1.243697 2.241615 13 1 0 1.161335 2.431163 0.196967 14 1 0 1.138620 -2.456263 0.195755 15 6 0 -0.277712 -0.709471 -1.029978 16 1 0 0.133089 -1.367286 -1.799981 17 6 0 -0.256284 0.698740 -1.041918 18 1 0 0.184409 1.330170 -1.817274 19 6 0 -1.445106 1.159701 -0.273580 20 6 0 -1.476956 -1.120062 -0.248485 21 8 0 -2.151370 0.034427 0.196156 22 8 0 -1.914995 2.249801 0.011239 23 8 0 -1.975725 -2.190016 0.062136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490786 0.000000 3 C 2.520266 2.713733 0.000000 4 C 1.522669 2.520853 1.490515 0.000000 5 H 1.125913 2.122326 3.277003 2.169941 0.000000 6 H 1.122660 2.151361 3.276354 2.178541 1.799848 7 H 2.167886 3.239336 2.118037 1.126273 2.257310 8 H 2.178708 3.309701 2.153565 1.121955 2.883606 9 C 2.499651 1.393243 2.393871 2.886708 3.003354 10 H 3.478312 2.171917 3.395856 3.982090 3.840944 11 C 2.895985 2.395010 1.393398 2.493478 3.500595 12 H 3.992861 3.395730 2.173003 3.472720 4.536439 13 H 3.509993 3.804433 1.102294 2.212478 4.235285 14 H 2.211215 1.102440 3.805691 3.513467 2.588109 15 C 2.723103 2.161221 2.918110 3.114925 3.789174 16 H 2.669340 2.399447 3.628671 3.381961 3.657937 17 C 3.080716 2.911750 2.163183 2.736935 4.184721 18 H 3.322614 3.605942 2.402336 2.671783 4.397307 19 C 4.307269 3.770663 2.818917 3.894903 5.349746 20 C 3.895051 2.833709 3.759273 4.327776 4.845860 21 O 4.671347 3.719827 3.699991 4.677233 5.655984 22 O 5.292508 4.844287 3.360185 4.617270 6.294280 23 O 4.627807 3.377325 4.829899 5.314276 5.440532 6 7 8 9 10 6 H 0.000000 7 H 2.916515 0.000000 8 H 2.290507 1.802474 0.000000 9 C 3.388391 3.440888 3.844137 0.000000 10 H 4.309378 4.466337 4.943165 1.100718 0.000000 11 C 3.825410 2.961530 3.396239 1.397349 2.172302 12 H 4.922183 3.801672 4.313295 2.172376 2.510186 13 H 4.151855 2.609209 2.490519 3.394186 4.308108 14 H 2.503009 4.196969 4.195389 2.164945 2.504038 15 C 2.695693 4.204923 3.313116 2.704566 3.374511 16 H 2.218529 4.449758 3.410744 3.376303 4.049036 17 C 3.215403 3.805929 2.757034 3.051661 3.871966 18 H 3.279990 3.686530 2.262043 3.895596 4.821852 19 C 4.605036 4.838923 4.063523 3.405395 3.918328 20 C 4.027968 5.343890 4.686935 2.885755 3.078376 21 O 4.956187 5.639150 5.010905 3.313204 3.466154 22 O 5.656424 5.427800 4.730148 4.280902 4.728922 23 O 4.721041 6.281804 5.743942 3.456355 3.301882 11 12 13 14 15 11 C 0.000000 12 H 1.100611 0.000000 13 H 2.166664 2.508336 0.000000 14 H 3.394097 4.305672 4.887478 0.000000 15 C 3.045742 3.857496 3.666038 2.561190 0.000000 16 H 3.898629 4.815411 4.412857 2.485945 1.092878 17 C 2.709040 3.378657 2.558470 3.664919 1.408425 18 H 3.381829 4.062209 2.494742 4.393162 2.234619 19 C 2.887794 3.076213 2.937953 4.468904 2.329968 20 C 3.382539 3.877046 4.446370 2.970524 1.489128 21 O 3.296584 3.431299 4.088809 4.126448 2.359531 22 O 3.467584 3.316629 3.087264 5.612989 3.538661 23 O 4.248827 4.672190 5.587004 3.128560 2.503593 16 17 18 19 20 16 H 0.000000 17 C 2.234890 0.000000 18 H 2.697999 1.092744 0.000000 19 C 3.347576 1.488666 2.251081 0.000000 20 C 2.249557 2.329725 3.350353 2.280124 0.000000 21 O 3.341874 2.359129 3.344953 1.409149 1.409038 22 O 4.534147 2.503249 2.932009 1.220752 3.408125 23 O 2.931120 3.538407 4.537628 3.408058 1.220679 21 22 23 21 O 0.000000 22 O 2.235609 0.000000 23 O 2.235388 4.440524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396518 -0.749897 -0.533934 2 6 0 1.307892 -1.360675 0.281104 3 6 0 1.293697 1.352856 0.311025 4 6 0 2.407751 0.772125 -0.491017 5 1 0 3.376528 -1.137050 -0.137228 6 1 0 2.324572 -1.102806 -1.597252 7 1 0 3.372010 1.117338 -0.022484 8 1 0 2.392137 1.185825 -1.533798 9 6 0 0.847904 -0.717017 1.427945 10 1 0 0.357491 -1.285870 2.232608 11 6 0 0.835265 0.680205 1.441926 12 1 0 0.329118 1.224065 2.253946 13 1 0 1.134764 2.439203 0.212838 14 1 0 1.165825 -2.447962 0.167094 15 6 0 -0.280682 -0.705955 -1.029869 16 1 0 0.130344 -1.352177 -1.809508 17 6 0 -0.274862 0.702458 -1.029110 18 1 0 0.151817 1.345728 -1.802568 19 6 0 -1.461680 1.143235 -0.245972 20 6 0 -1.468211 -1.136875 -0.241460 21 8 0 -2.151236 0.005994 0.219749 22 8 0 -1.940940 2.225435 0.053009 23 8 0 -1.952343 -2.215061 0.063807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575390 0.8595908 0.6517593 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7214390136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514699362581E-01 A.U. after 14 cycles Convg = 0.4708D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159821 -0.000360522 -0.000052944 2 6 0.000048975 0.000005990 -0.000064023 3 6 -0.000010708 0.000026297 0.000043059 4 6 -0.000098034 -0.000029933 0.000230094 5 1 0.000008200 0.000042236 0.000169872 6 1 0.000041198 0.000007901 0.000019218 7 1 0.000122241 0.000261817 -0.000262304 8 1 -0.000181710 0.000006155 -0.000052475 9 6 0.000030010 0.000180692 -0.000043420 10 1 -0.000013237 0.000078203 -0.000025894 11 6 -0.000011448 -0.000194622 -0.000127523 12 1 0.000017452 -0.000046879 -0.000007230 13 1 0.000028892 0.000004880 0.000051459 14 1 0.000015818 0.000010511 -0.000063722 15 6 0.000198823 -0.000146260 0.000010743 16 1 0.000091260 -0.000038385 -0.000041990 17 6 0.000509788 0.000193794 0.000110326 18 1 0.000071665 -0.000002742 -0.000051414 19 6 -0.000260590 -0.000012082 0.000074663 20 6 -0.000321862 0.000050162 -0.000041584 21 8 -0.000291492 0.000025983 0.000189625 22 8 0.000091427 -0.000403921 -0.000025236 23 8 0.000073152 0.000340725 -0.000039298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509788 RMS 0.000149747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401771 RMS 0.000057366 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 4 5 6 7 8 9 10 13 14 15 19 20 21 22 23 24 25 26 27 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03706 0.00008 0.00295 0.00518 0.00739 Eigenvalues --- 0.00828 0.01051 0.01279 0.01639 0.01742 Eigenvalues --- 0.01914 0.02276 0.02630 0.02765 0.02793 Eigenvalues --- 0.03022 0.03140 0.03710 0.03946 0.04105 Eigenvalues --- 0.04421 0.04770 0.05005 0.05928 0.06361 Eigenvalues --- 0.06511 0.07200 0.07756 0.07915 0.08919 Eigenvalues --- 0.09133 0.09453 0.09644 0.10679 0.11732 Eigenvalues --- 0.13358 0.13785 0.16159 0.18784 0.21659 Eigenvalues --- 0.22666 0.24804 0.24997 0.25509 0.26127 Eigenvalues --- 0.26499 0.27040 0.27932 0.28120 0.30880 Eigenvalues --- 0.30929 0.31240 0.32652 0.33576 0.33654 Eigenvalues --- 0.34633 0.35890 0.38218 0.42820 0.47998 Eigenvalues --- 0.57062 0.95590 1.01550 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34444 -0.32689 -0.24520 -0.22240 -0.15814 R18 R5 R10 D41 D1 1 -0.15664 -0.14059 -0.13714 0.13581 -0.13409 RFO step: Lambda0=2.958237881D-08 Lambda=-1.49360444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02575540 RMS(Int)= 0.00105300 Iteration 2 RMS(Cart)= 0.00076373 RMS(Int)= 0.00047825 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00047824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81718 -0.00008 0.00000 -0.00169 -0.00143 2.81575 R2 2.87743 0.00025 0.00000 0.00554 0.00630 2.88373 R3 2.12767 0.00005 0.00000 0.00121 0.00121 2.12888 R4 2.12152 -0.00001 0.00000 -0.00051 0.00098 2.12250 R5 5.14592 -0.00002 0.00000 0.02142 0.02083 5.16675 R6 5.04432 -0.00002 0.00000 -0.00828 -0.00875 5.03557 R7 2.63285 0.00002 0.00000 -0.00052 -0.00055 2.63230 R8 2.08331 0.00000 0.00000 -0.00012 -0.00001 2.08330 R9 4.08412 -0.00001 0.00000 0.00249 0.00263 4.08674 R10 4.53430 -0.00001 0.00000 -0.00453 -0.00423 4.53007 R11 2.81667 -0.00003 0.00000 -0.00004 0.00032 2.81699 R12 2.63314 -0.00004 0.00000 -0.00182 -0.00175 2.63139 R13 2.08303 -0.00001 0.00000 0.00032 0.00028 2.08331 R14 4.08782 -0.00001 0.00000 -0.00424 -0.00394 4.08388 R15 4.53976 -0.00001 0.00000 -0.01389 -0.01356 4.52620 R16 2.12835 0.00007 0.00000 0.00025 0.00025 2.12860 R17 2.12019 0.00002 0.00000 0.00233 0.00324 2.12343 R18 5.17206 -0.00003 0.00000 -0.03577 -0.03633 5.13573 R19 5.04894 -0.00007 0.00000 -0.02923 -0.02958 5.01935 R20 5.09412 0.00000 0.00000 0.10912 0.10841 5.20254 R21 5.21004 -0.00005 0.00000 -0.13623 -0.13712 5.07292 R22 2.08006 -0.00005 0.00000 -0.00085 -0.00085 2.07920 R23 2.64061 -0.00019 0.00000 -0.00253 -0.00264 2.63796 R24 5.11089 -0.00004 0.00000 0.00198 0.00242 5.11331 R25 2.07985 -0.00004 0.00000 -0.00027 -0.00027 2.07958 R26 5.11934 -0.00007 0.00000 -0.00998 -0.00946 5.10988 R27 4.83481 0.00002 0.00000 0.00666 0.00688 4.84169 R28 4.83995 -0.00001 0.00000 -0.00266 -0.00271 4.83724 R29 2.06524 0.00008 0.00000 0.00107 0.00120 2.06645 R30 2.66154 -0.00007 0.00000 -0.00065 -0.00165 2.65989 R31 2.81404 0.00027 0.00000 0.00425 0.00413 2.81817 R32 2.06499 0.00008 0.00000 0.00132 0.00148 2.06647 R33 2.81317 0.00025 0.00000 0.00533 0.00525 2.81842 R34 2.66291 -0.00005 0.00000 -0.00095 -0.00066 2.66225 R35 2.30689 -0.00040 0.00000 -0.00223 -0.00223 2.30465 R36 2.66270 -0.00003 0.00000 -0.00062 -0.00035 2.66234 R37 2.30675 -0.00034 0.00000 -0.00171 -0.00171 2.30503 A1 1.98177 -0.00003 0.00000 0.00018 -0.00112 1.98065 A2 1.87769 0.00001 0.00000 -0.00757 -0.00624 1.87145 A3 1.92009 0.00001 0.00000 0.00316 0.00283 1.92291 A4 1.90430 0.00001 0.00000 -0.00167 -0.00128 1.90302 A5 1.91919 0.00001 0.00000 0.00052 0.00149 1.92067 A6 1.56705 -0.00003 0.00000 -0.03591 -0.03620 1.53085 A7 1.81859 -0.00001 0.00000 -0.05168 -0.05205 1.76654 A8 1.85606 0.00000 0.00000 0.00553 0.00447 1.86053 A9 2.75304 0.00001 0.00000 0.01219 0.00925 2.76229 A10 2.54943 0.00000 0.00000 0.05770 0.05731 2.60674 A11 0.95460 0.00000 0.00000 0.03415 0.03506 0.98966 A12 2.09652 -0.00001 0.00000 -0.00711 -0.00692 2.08960 A13 2.02821 -0.00002 0.00000 0.00160 0.00155 2.02977 A14 2.09234 0.00003 0.00000 0.00301 0.00299 2.09533 A15 2.15740 0.00000 0.00000 0.00245 0.00240 2.15979 A16 1.42038 -0.00002 0.00000 0.00633 0.00630 1.42668 A17 2.08811 0.00000 0.00000 0.01043 0.01053 2.09864 A18 2.03065 -0.00002 0.00000 -0.00311 -0.00308 2.02757 A19 2.09511 0.00002 0.00000 -0.00295 -0.00300 2.09210 A20 2.16066 0.00000 0.00000 -0.00172 -0.00178 2.15888 A21 1.42632 0.00001 0.00000 -0.00377 -0.00374 1.42257 A22 1.98134 -0.00005 0.00000 0.00091 -0.00061 1.98073 A23 1.90119 0.00003 0.00000 0.00402 0.00397 1.90516 A24 1.92013 0.00002 0.00000 -0.00090 0.00004 1.92018 A25 1.53257 -0.00004 0.00000 0.03509 0.03463 1.56721 A26 1.76658 -0.00001 0.00000 0.05343 0.05302 1.81960 A27 1.87197 0.00000 0.00000 0.00442 0.00616 1.87813 A28 1.92416 0.00000 0.00000 -0.00568 -0.00589 1.91827 A29 1.86037 -0.00001 0.00000 -0.00273 -0.00362 1.85675 A30 2.76182 0.00001 0.00000 -0.00422 -0.00736 2.75445 A31 2.60862 -0.00002 0.00000 -0.06201 -0.06213 2.54650 A32 0.99183 -0.00003 0.00000 -0.04570 -0.04469 0.94714 A33 2.10609 0.00000 0.00000 0.00139 0.00148 2.10756 A34 2.06368 0.00005 0.00000 -0.00022 -0.00056 2.06312 A35 2.10065 -0.00005 0.00000 -0.00138 -0.00113 2.09953 A36 2.07206 -0.00001 0.00000 -0.00334 -0.00323 2.06883 A37 1.57202 0.00002 0.00000 0.00204 0.00184 1.57386 A38 2.06190 0.00004 0.00000 0.00310 0.00283 2.06473 A39 2.10779 0.00000 0.00000 -0.00182 -0.00178 2.10601 A40 2.10092 -0.00004 0.00000 -0.00179 -0.00156 2.09936 A41 1.57359 0.00000 0.00000 -0.00141 -0.00162 1.57197 A42 2.07198 0.00001 0.00000 -0.00098 -0.00085 2.07113 A43 0.95718 -0.00001 0.00000 -0.00494 -0.00482 0.95236 A44 0.86144 -0.00002 0.00000 -0.00196 -0.00184 0.85959 A45 1.58277 0.00002 0.00000 0.01799 0.01768 1.60045 A46 2.32256 0.00005 0.00000 -0.00861 -0.00846 2.31410 A47 0.89272 -0.00002 0.00000 -0.01656 -0.01634 0.87638 A48 1.87504 -0.00001 0.00000 0.00610 0.00583 1.88088 A49 1.74909 0.00007 0.00000 -0.00660 -0.00644 1.74264 A50 1.35654 -0.00001 0.00000 -0.01380 -0.01375 1.34280 A51 0.99131 -0.00002 0.00000 -0.01900 -0.01866 0.97264 A52 0.92645 -0.00001 0.00000 -0.01812 -0.01721 0.90923 A53 1.71463 0.00003 0.00000 0.03724 0.03646 1.75109 A54 2.56724 0.00006 0.00000 -0.03542 -0.03519 2.53205 A55 0.84576 0.00002 0.00000 0.00065 0.00062 0.84637 A56 2.08167 -0.00001 0.00000 -0.00244 -0.00268 2.07899 A57 1.57267 -0.00003 0.00000 -0.00627 -0.00627 1.56640 A58 1.42068 0.00005 0.00000 0.00488 0.00525 1.42594 A59 1.28576 -0.00002 0.00000 0.00525 0.00538 1.29114 A60 2.31524 -0.00001 0.00000 0.00652 0.00610 2.32134 A61 1.57693 0.00009 0.00000 -0.01546 -0.01539 1.56155 A62 2.20201 0.00004 0.00000 0.00046 0.00039 2.20240 A63 2.10193 0.00004 0.00000 0.00350 0.00320 2.10513 A64 1.86752 -0.00009 0.00000 -0.00168 -0.00132 1.86620 A65 0.87533 0.00000 0.00000 0.02026 0.02040 0.89573 A66 1.87968 0.00003 0.00000 -0.00459 -0.00487 1.87481 A67 1.73468 0.00005 0.00000 0.01950 0.01973 1.75441 A68 0.95112 0.00000 0.00000 0.00740 0.00753 0.95865 A69 0.85959 -0.00001 0.00000 0.00248 0.00256 0.86216 A70 1.60041 0.00004 0.00000 -0.01571 -0.01606 1.58435 A71 2.30561 0.00004 0.00000 0.02386 0.02414 2.32975 A72 1.34078 0.00001 0.00000 0.01881 0.01878 1.35956 A73 0.97263 -0.00001 0.00000 0.02027 0.02061 0.99325 A74 1.75099 0.00005 0.00000 -0.03221 -0.03312 1.71787 A75 0.91412 -0.00003 0.00000 0.00174 0.00293 0.91704 A76 2.52454 0.00006 0.00000 0.04685 0.04737 2.57191 A77 0.84600 0.00000 0.00000 -0.00054 -0.00063 0.84537 A78 1.56477 0.00001 0.00000 0.00613 0.00609 1.57086 A79 2.08341 -0.00002 0.00000 -0.00593 -0.00616 2.07725 A80 1.41950 0.00002 0.00000 0.00753 0.00793 1.42743 A81 2.32041 0.00002 0.00000 -0.00517 -0.00565 2.31476 A82 1.29621 -0.00001 0.00000 -0.01282 -0.01274 1.28347 A83 1.55369 0.00006 0.00000 0.02640 0.02656 1.58025 A84 2.20173 0.00002 0.00000 0.00104 0.00100 2.20273 A85 1.86824 -0.00010 0.00000 -0.00272 -0.00251 1.86573 A86 2.10523 0.00005 0.00000 -0.00184 -0.00202 2.10321 A87 1.90184 0.00022 0.00000 0.00507 0.00477 1.90661 A88 2.35225 0.00001 0.00000 -0.00025 -0.00010 2.35215 A89 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D70 0.80113 0.00000 0.00000 0.01744 0.01735 0.81848 D71 -2.98038 0.00001 0.00000 0.01930 0.01932 -2.96106 D72 -0.00717 0.00001 0.00000 0.01575 0.01578 0.00861 D73 -2.17059 0.00001 0.00000 0.01866 0.01858 -2.15200 D74 -0.81808 -0.00001 0.00000 0.01611 0.01622 -0.80186 D75 2.15514 -0.00001 0.00000 0.01256 0.01268 2.16782 D76 -0.00828 0.00000 0.00000 0.01547 0.01548 0.00720 D77 -2.49731 0.00000 0.00000 -0.00490 -0.00493 -2.50224 D78 -2.36383 -0.00001 0.00000 0.00856 0.00823 -2.35560 D79 -1.38253 -0.00003 0.00000 -0.00467 -0.00462 -1.38716 D80 -1.76620 -0.00002 0.00000 -0.03685 -0.03676 -1.80296 D81 2.20175 -0.00005 0.00000 -0.03137 -0.03114 2.17061 D82 0.33105 0.00004 0.00000 -0.03044 -0.03053 0.30052 D83 1.60005 0.00005 0.00000 -0.00332 -0.00355 1.59650 D84 1.73353 0.00004 0.00000 0.01015 0.00961 1.74314 D85 2.71483 0.00002 0.00000 -0.00308 -0.00324 2.71158 D86 2.33116 0.00003 0.00000 -0.03527 -0.03538 2.29578 D87 0.01593 0.00000 0.00000 -0.02978 -0.02976 -0.01383 D88 -1.85477 0.00009 0.00000 -0.02885 -0.02915 -1.88393 D89 -1.59558 -0.00005 0.00000 -0.00575 -0.00557 -1.60116 D90 -1.74146 -0.00004 0.00000 0.00584 0.00640 -1.73506 D91 -2.71160 -0.00003 0.00000 -0.00466 -0.00452 -2.71612 D92 0.01590 0.00000 0.00000 -0.02970 -0.02974 -0.01384 D93 -2.29387 -0.00002 0.00000 -0.03264 -0.03246 -2.32633 D94 1.88865 -0.00010 0.00000 -0.03385 -0.03362 1.85503 D95 2.50043 0.00000 0.00000 -0.00226 -0.00228 2.49815 D96 2.35456 0.00000 0.00000 0.00933 0.00969 2.36425 D97 1.38441 0.00001 0.00000 -0.00117 -0.00122 1.38319 D98 -2.17127 0.00005 0.00000 -0.02621 -0.02645 -2.19771 D99 1.80215 0.00002 0.00000 -0.02915 -0.02917 1.77298 D100 -0.29852 -0.00005 0.00000 -0.03036 -0.03032 -0.32884 D101 -0.52459 0.00000 0.00000 0.02948 0.02949 -0.49510 D102 -0.01480 0.00001 0.00000 0.02859 0.02864 0.01384 D103 0.37042 0.00001 0.00000 0.04239 0.04206 0.41248 D104 -0.96537 0.00001 0.00000 0.02048 0.02063 -0.94474 D105 -0.54124 -0.00002 0.00000 0.04382 0.04376 -0.49748 D106 1.25268 0.00001 0.00000 0.01861 0.01840 1.27108 D107 -2.37599 -0.00002 0.00000 0.01053 0.01032 -2.36567 D108 -0.01850 -0.00001 0.00000 0.03321 0.03325 0.01475 D109 0.49128 0.00000 0.00000 0.03232 0.03240 0.52368 D110 0.87651 0.00001 0.00000 0.04612 0.04582 0.92233 D111 -0.45929 0.00000 0.00000 0.02421 0.02439 -0.43490 D112 -0.03516 -0.00002 0.00000 0.04754 0.04752 0.01236 D113 1.75877 0.00000 0.00000 0.02234 0.02216 1.78092 D114 -1.86990 -0.00003 0.00000 0.01426 0.01407 -1.85583 D115 -0.92198 0.00000 0.00000 0.04035 0.04062 -0.88136 D116 -0.41220 0.00001 0.00000 0.03945 0.03977 -0.37242 D117 -0.02697 0.00002 0.00000 0.05326 0.05319 0.02622 D118 -1.36277 0.00001 0.00000 0.03135 0.03176 -1.33101 D119 -0.93864 -0.00001 0.00000 0.05468 0.05490 -0.88374 D120 0.85529 0.00001 0.00000 0.02948 0.02953 0.88482 D121 -2.77338 -0.00002 0.00000 0.02140 0.02145 -2.75193 D122 0.43257 -0.00001 0.00000 0.02435 0.02422 0.45679 D123 0.94236 0.00000 0.00000 0.02346 0.02337 0.96572 D124 1.32758 0.00000 0.00000 0.03726 0.03679 1.36437 D125 -0.00821 0.00000 0.00000 0.01535 0.01535 0.00714 D126 0.41591 -0.00003 0.00000 0.03869 0.03849 0.45440 D127 2.20984 0.00000 0.00000 0.01348 0.01312 2.22296 D128 -1.41883 -0.00003 0.00000 0.00540 0.00504 -1.41379 D129 -0.01852 0.00000 0.00000 0.04844 0.04849 0.02997 D130 0.49126 0.00001 0.00000 0.04755 0.04764 0.53890 D131 0.87648 0.00002 0.00000 0.06135 0.06106 0.93754 D132 -0.45931 0.00001 0.00000 0.03944 0.03963 -0.41968 D133 -0.03518 -0.00001 0.00000 0.06277 0.06276 0.02758 D134 1.75874 0.00001 0.00000 0.03757 0.03740 1.79614 D135 -1.86993 -0.00002 0.00000 0.02949 0.02932 -1.84061 D136 -1.79052 0.00000 0.00000 0.03319 0.03338 -1.75714 D137 -1.28073 0.00001 0.00000 0.03230 0.03253 -1.24820 D138 -0.89551 0.00002 0.00000 0.04610 0.04595 -0.84956 D139 -2.23130 0.00002 0.00000 0.02419 0.02452 -2.20679 D140 -1.80717 -0.00001 0.00000 0.04753 0.04765 -1.75952 D141 -0.01325 0.00001 0.00000 0.02232 0.02229 0.00904 D142 2.64126 -0.00002 0.00000 0.01424 0.01421 2.65547 D143 1.84692 0.00003 0.00000 0.02760 0.02784 1.87476 D144 2.35671 0.00004 0.00000 0.02670 0.02699 2.38369 D145 2.74193 0.00005 0.00000 0.04051 0.04041 2.78234 D146 1.40613 0.00004 0.00000 0.01860 0.01898 1.42511 D147 1.83026 0.00001 0.00000 0.04193 0.04211 1.87238 D148 -2.65900 0.00004 0.00000 0.01673 0.01675 -2.64225 D149 -0.00448 0.00001 0.00000 0.00865 0.00867 0.00418 D150 1.87664 -0.00005 0.00000 0.01266 0.01267 1.88931 D151 -1.27564 -0.00003 0.00000 0.01262 0.01278 -1.26286 D152 1.95149 -0.00002 0.00000 -0.00375 -0.00377 1.94772 D153 -1.20079 0.00000 0.00000 -0.00379 -0.00365 -1.20444 D154 2.41439 -0.00003 0.00000 0.01715 0.01557 2.42996 D155 -0.73789 -0.00001 0.00000 0.01711 0.01569 -0.72220 D156 1.52454 -0.00001 0.00000 -0.01207 -0.01192 1.51262 D157 -1.62774 0.00000 0.00000 -0.01211 -0.01181 -1.63955 D158 2.35890 -0.00001 0.00000 -0.00745 -0.00754 2.35136 D159 -0.79338 0.00001 0.00000 -0.00749 -0.00743 -0.80080 D160 -2.68188 0.00001 0.00000 -0.01152 -0.01145 -2.69333 D161 0.44903 0.00003 0.00000 -0.01156 -0.01134 0.43769 D162 -0.00198 -0.00001 0.00000 -0.00723 -0.00714 -0.00912 D163 3.12892 0.00001 0.00000 -0.00727 -0.00703 3.12190 D164 -1.94344 -0.00002 0.00000 -0.00926 -0.00933 -1.95277 D165 1.20807 -0.00001 0.00000 -0.00909 -0.00910 1.19897 D166 -1.88563 0.00001 0.00000 0.00392 0.00413 -1.88151 D167 1.26588 0.00002 0.00000 0.00409 0.00435 1.27023 D168 -2.41845 -0.00002 0.00000 -0.01122 -0.01094 -2.42939 D169 0.73307 0.00000 0.00000 -0.01104 -0.01072 0.72235 D170 -1.50810 -0.00003 0.00000 -0.01667 -0.01687 -1.52497 D171 1.64342 -0.00002 0.00000 -0.01650 -0.01665 1.62677 D172 -2.34720 -0.00002 0.00000 -0.01197 -0.01203 -2.35923 D173 0.80431 -0.00001 0.00000 -0.01180 -0.01181 0.79251 D174 0.00956 0.00000 0.00000 -0.00734 -0.00753 0.00202 D175 -3.12211 0.00001 0.00000 -0.00717 -0.00731 -3.12943 D176 2.69647 -0.00004 0.00000 -0.01390 -0.01403 2.68244 D177 -0.43520 -0.00003 0.00000 -0.01372 -0.01381 -0.44901 D178 -0.01079 0.00000 0.00000 0.00281 0.00306 -0.00773 D179 3.12295 -0.00001 0.00000 0.00268 0.00290 3.12585 D180 0.00799 0.00001 0.00000 0.00258 0.00236 0.01035 D181 -3.12515 -0.00001 0.00000 0.00260 0.00226 -3.12289 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.187477 0.001800 NO RMS Displacement 0.025775 0.001200 NO Predicted change in Energy=-1.083514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406784 -0.793243 -0.483223 2 6 0 1.282522 -1.371466 0.305375 3 6 0 1.322720 1.342777 0.308163 4 6 0 2.409458 0.732530 -0.509606 5 1 0 3.364624 -1.154265 -0.012769 6 1 0 2.392264 -1.196406 -1.531447 7 1 0 3.391667 1.107511 -0.105321 8 1 0 2.342403 1.099025 -1.569709 9 6 0 0.820160 -0.706609 1.438736 10 1 0 0.298374 -1.253552 2.238222 11 6 0 0.846617 0.689088 1.441736 12 1 0 0.352642 1.251779 2.248205 13 1 0 1.192017 2.432798 0.207416 14 1 0 1.114680 -2.455360 0.194177 15 6 0 -0.268337 -0.688942 -1.038456 16 1 0 0.160923 -1.330652 -1.812872 17 6 0 -0.258727 0.718521 -1.025882 18 1 0 0.172290 1.368422 -1.792469 19 6 0 -1.456406 1.153330 -0.250699 20 6 0 -1.474880 -1.121700 -0.276229 21 8 0 -2.161741 0.016405 0.190465 22 8 0 -1.934413 2.231954 0.058219 23 8 0 -1.971784 -2.199452 0.005517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490031 0.000000 3 C 2.522710 2.714542 0.000000 4 C 1.526003 2.522098 1.490686 0.000000 5 H 1.126553 2.117437 3.241541 2.172368 0.000000 6 H 1.123176 2.153158 3.312935 2.182945 1.803785 7 H 2.173860 3.280623 2.122937 1.126406 2.263830 8 H 2.182951 3.277592 2.150714 1.123670 2.923408 9 C 2.493753 1.392954 2.393897 2.897071 2.963370 10 H 3.473261 2.172177 3.393425 3.993965 3.805091 11 C 2.887368 2.393160 1.392469 2.500419 3.442949 12 H 3.982752 3.394213 2.170967 3.479315 4.469126 13 H 3.515676 3.806601 1.102442 2.210700 4.199491 14 H 2.211568 1.102434 3.805537 3.512036 2.607282 15 C 2.734124 2.162611 2.910795 3.077475 3.803547 16 H 2.664707 2.397211 3.604966 3.318302 3.679019 17 C 3.112050 2.918174 2.161098 2.717710 4.202665 18 H 3.373408 3.624990 2.395162 2.656128 4.440977 19 C 4.332142 3.766370 2.841085 3.897308 5.350135 20 C 3.901032 2.829119 3.773821 4.310536 4.846780 21 O 4.688369 3.715150 3.730226 4.679615 5.652653 22 O 5.318925 4.836775 3.385562 4.630325 6.288984 23 O 4.624732 3.371347 4.846930 5.296900 5.437830 6 7 8 9 10 6 H 0.000000 7 H 2.888022 0.000000 8 H 2.296291 1.801516 0.000000 9 C 3.396086 3.505394 3.824693 0.000000 10 H 4.312546 4.542607 4.920672 1.100267 0.000000 11 C 3.844988 3.007614 3.387363 1.395951 2.169979 12 H 4.943627 3.846501 4.308010 2.170046 2.505939 13 H 4.199447 2.587016 2.502101 3.392683 4.302551 14 H 2.488968 4.238916 4.153582 2.166518 2.507752 15 C 2.753064 4.182536 3.208585 2.705849 3.372917 16 H 2.253021 4.392957 3.274341 3.375941 4.054159 17 C 3.309123 3.784722 2.684475 3.044558 3.854064 18 H 3.402170 3.644026 2.198087 3.894377 4.810106 19 C 4.687626 4.850469 4.021652 3.390622 3.881632 20 C 4.066443 5.355546 4.601778 2.894930 3.079656 21 O 5.017455 5.667305 4.955562 3.312501 3.443583 22 O 5.744635 5.445939 4.714322 4.257776 4.678302 23 O 4.734266 6.301975 5.654511 3.475291 3.321643 11 12 13 14 15 11 C 0.000000 12 H 1.100466 0.000000 13 H 2.164110 2.502834 0.000000 14 H 3.393496 4.306114 4.888787 0.000000 15 C 3.048515 3.867060 3.664708 2.559756 0.000000 16 H 3.891272 4.816436 4.394117 2.490555 1.093516 17 C 2.704032 3.373097 2.562113 3.667193 1.407551 18 H 3.372877 4.046379 2.484407 4.410914 2.235046 19 C 2.895475 3.086563 2.976752 4.453206 2.329385 20 C 3.408769 3.917399 4.469978 2.950551 1.491313 21 O 3.326921 3.475999 4.133634 4.104214 2.364897 22 O 3.468240 3.314726 3.136425 5.593422 3.536967 23 O 4.283663 4.726902 5.613211 3.102796 2.504646 16 17 18 19 20 16 H 0.000000 17 C 2.234853 0.000000 18 H 2.699174 1.093528 0.000000 19 C 3.350568 1.491443 2.252992 0.000000 20 C 2.254060 2.329683 3.348561 2.275248 0.000000 21 O 3.350028 2.365149 3.347787 1.408802 1.408852 22 O 4.536913 2.504731 2.934099 1.219570 3.401474 23 O 2.934245 3.537360 4.534262 3.401824 1.219772 21 22 23 21 O 0.000000 22 O 2.231104 0.000000 23 O 2.231661 4.431877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410535 -0.769682 -0.496561 2 6 0 1.301367 -1.353495 0.309107 3 6 0 1.310008 1.360940 0.286608 4 6 0 2.395181 0.755709 -0.536946 5 1 0 3.377368 -1.115246 -0.032943 6 1 0 2.389771 -1.182698 -1.540838 7 1 0 3.377125 1.145735 -0.146489 8 1 0 2.312808 1.111551 -1.599596 9 6 0 0.843151 -0.683526 1.441141 10 1 0 0.336134 -1.229010 2.251060 11 6 0 0.853397 0.712350 1.431078 12 1 0 0.361350 1.276765 2.237521 13 1 0 1.165587 2.448398 0.177264 14 1 0 1.144997 -2.440239 0.209617 15 6 0 -0.271266 -0.701413 -1.024497 16 1 0 0.157328 -1.345288 -1.797485 17 6 0 -0.277902 0.706123 -1.024918 18 1 0 0.137502 1.353810 -1.801927 19 6 0 -1.472406 1.134259 -0.241170 20 6 0 -1.464673 -1.140971 -0.245663 21 8 0 -2.159823 -0.006585 0.217801 22 8 0 -1.959681 2.210117 0.062877 23 8 0 -1.946036 -2.221724 0.051166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598126 0.8563990 0.6504399 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5747281278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514246152143E-01 A.U. after 15 cycles Convg = 0.2650D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265649 0.001895300 -0.000427595 2 6 -0.000112316 -0.000231041 0.000045761 3 6 0.000349842 0.000299037 -0.000434205 4 6 0.000217713 -0.001519512 -0.000193158 5 1 -0.000053150 0.000164965 -0.000451771 6 1 -0.000015911 0.000535466 0.000660403 7 1 -0.000355305 -0.000425085 -0.000035585 8 1 0.000364740 -0.000502402 0.000630126 9 6 -0.000139370 -0.001400944 -0.000081583 10 1 0.000008262 -0.000240509 0.000277691 11 6 -0.000080957 0.001236911 0.000224819 12 1 -0.000029563 0.000164475 0.000192890 13 1 0.000019037 0.000036854 -0.000074603 14 1 -0.000020519 0.000062521 0.000082840 15 6 -0.001377257 -0.000925280 0.000535733 16 1 -0.000369551 0.000225638 0.000324506 17 6 -0.001574312 0.000677195 0.000654408 18 1 -0.000486399 -0.000119546 0.000260682 19 6 0.001085078 -0.000721629 -0.000748101 20 6 0.001112423 0.000530556 -0.000665027 21 8 0.002057793 -0.000113214 -0.001292217 22 8 -0.000487303 0.002450674 0.000295793 23 8 -0.000378622 -0.002080432 0.000218193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450674 RMS 0.000766632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002433371 RMS 0.000346633 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 5 6 7 8 9 10 13 14 15 16 18 19 20 23 24 25 26 27 28 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03737 0.00040 0.00288 0.00475 0.00766 Eigenvalues --- 0.00828 0.01032 0.01235 0.01437 0.01718 Eigenvalues --- 0.01887 0.02259 0.02605 0.02728 0.02806 Eigenvalues --- 0.03018 0.03124 0.03694 0.03939 0.04109 Eigenvalues --- 0.04384 0.04630 0.04971 0.05775 0.06260 Eigenvalues --- 0.06468 0.07176 0.07765 0.07919 0.08964 Eigenvalues --- 0.09139 0.09395 0.09653 0.10675 0.11734 Eigenvalues --- 0.13340 0.13777 0.16192 0.18790 0.21682 Eigenvalues --- 0.22591 0.24806 0.24997 0.25550 0.26183 Eigenvalues --- 0.26495 0.27105 0.27917 0.28170 0.30880 Eigenvalues --- 0.30932 0.31232 0.32679 0.33576 0.33659 Eigenvalues --- 0.34649 0.35954 0.38244 0.42809 0.48063 Eigenvalues --- 0.57078 0.95591 1.01707 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34428 -0.32721 -0.24380 -0.22151 -0.15729 R15 R5 R10 D41 D1 1 -0.15684 -0.14284 -0.13743 0.13348 -0.13301 RFO step: Lambda0=4.807021656D-10 Lambda=-1.50449020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00870767 RMS(Int)= 0.00011597 Iteration 2 RMS(Cart)= 0.00008751 RMS(Int)= 0.00005460 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81575 0.00041 0.00000 0.00099 0.00101 2.81676 R2 2.88373 -0.00170 0.00000 -0.00687 -0.00678 2.87694 R3 2.12888 -0.00029 0.00000 -0.00096 -0.00096 2.12791 R4 2.12250 -0.00055 0.00000 -0.00192 -0.00175 2.12075 R5 5.16675 0.00000 0.00000 -0.00637 -0.00642 5.16032 R6 5.03557 0.00013 0.00000 0.00559 0.00554 5.04110 R7 2.63230 -0.00008 0.00000 0.00025 0.00025 2.63255 R8 2.08330 -0.00001 0.00000 -0.00017 -0.00016 2.08314 R9 4.08674 -0.00002 0.00000 -0.00042 -0.00040 4.08634 R10 4.53007 -0.00005 0.00000 0.00420 0.00422 4.53430 R11 2.81699 0.00017 0.00000 -0.00016 -0.00012 2.81687 R12 2.63139 0.00021 0.00000 0.00118 0.00118 2.63256 R13 2.08331 0.00004 0.00000 -0.00004 -0.00005 2.08327 R14 4.08388 0.00000 0.00000 0.00270 0.00274 4.08662 R15 4.52620 -0.00007 0.00000 0.00848 0.00853 4.53473 R16 2.12860 -0.00046 0.00000 -0.00098 -0.00098 2.12762 R17 2.12343 -0.00049 0.00000 -0.00245 -0.00236 2.12107 R18 5.13573 0.00003 0.00000 0.01389 0.01380 5.14953 R19 5.01935 0.00022 0.00000 0.01531 0.01526 5.03461 R20 5.20254 -0.00023 0.00000 -0.03760 -0.03763 5.16491 R21 5.07292 -0.00009 0.00000 0.04759 0.04745 5.12037 R22 2.07920 0.00032 0.00000 0.00085 0.00085 2.08005 R23 2.63796 0.00130 0.00000 0.00302 0.00300 2.64097 R24 5.11331 0.00020 0.00000 0.00061 0.00065 5.11396 R25 2.07958 0.00024 0.00000 0.00049 0.00049 2.08007 R26 5.10988 0.00025 0.00000 0.00451 0.00458 5.11446 R27 4.84169 -0.00004 0.00000 -0.00077 -0.00075 4.84095 R28 4.83724 -0.00007 0.00000 0.00081 0.00082 4.83806 R29 2.06645 -0.00047 0.00000 -0.00125 -0.00123 2.06521 R30 2.65989 0.00099 0.00000 0.00182 0.00171 2.66160 R31 2.81817 -0.00179 0.00000 -0.00462 -0.00464 2.81354 R32 2.06647 -0.00042 0.00000 -0.00122 -0.00120 2.06527 R33 2.81842 -0.00166 0.00000 -0.00469 -0.00470 2.81372 R34 2.66225 0.00008 0.00000 0.00041 0.00044 2.66269 R35 2.30465 0.00243 0.00000 0.00214 0.00214 2.30680 R36 2.66234 -0.00001 0.00000 0.00021 0.00024 2.66258 R37 2.30503 0.00204 0.00000 0.00173 0.00173 2.30677 A1 1.98065 0.00033 0.00000 0.00151 0.00137 1.98202 A2 1.87145 0.00002 0.00000 0.00267 0.00283 1.87429 A3 1.92291 -0.00002 0.00000 -0.00056 -0.00061 1.92231 A4 1.90302 -0.00023 0.00000 0.00006 0.00003 1.90306 A5 1.92067 -0.00017 0.00000 -0.00212 -0.00200 1.91867 A6 1.53085 0.00026 0.00000 0.01302 0.01298 1.54383 A7 1.76654 0.00015 0.00000 0.01776 0.01772 1.78426 A8 1.86053 0.00005 0.00000 -0.00162 -0.00169 1.85884 A9 2.76229 0.00003 0.00000 -0.00141 -0.00177 2.76051 A10 2.60674 0.00006 0.00000 -0.01933 -0.01933 2.58741 A11 0.98966 0.00005 0.00000 -0.01256 -0.01245 0.97721 A12 2.08960 -0.00007 0.00000 0.00220 0.00221 2.09181 A13 2.02977 0.00020 0.00000 -0.00029 -0.00029 2.02948 A14 2.09533 -0.00012 0.00000 -0.00119 -0.00119 2.09414 A15 2.15979 0.00002 0.00000 -0.00075 -0.00076 2.15904 A16 1.42668 0.00006 0.00000 -0.00190 -0.00189 1.42478 A17 2.09864 -0.00013 0.00000 -0.00390 -0.00388 2.09476 A18 2.02757 0.00023 0.00000 0.00137 0.00137 2.02894 A19 2.09210 -0.00010 0.00000 0.00095 0.00094 2.09304 A20 2.15888 -0.00004 0.00000 -0.00008 -0.00008 2.15881 A21 1.42257 0.00004 0.00000 0.00154 0.00154 1.42411 A22 1.98073 0.00037 0.00000 0.00158 0.00140 1.98213 A23 1.90516 -0.00022 0.00000 -0.00115 -0.00110 1.90407 A24 1.92018 -0.00020 0.00000 -0.00186 -0.00176 1.91842 A25 1.56721 0.00026 0.00000 -0.01118 -0.01123 1.55598 A26 1.81960 0.00015 0.00000 -0.01788 -0.01792 1.80168 A27 1.87813 -0.00001 0.00000 -0.00209 -0.00189 1.87624 A28 1.91827 -0.00001 0.00000 0.00265 0.00263 1.92090 A29 1.85675 0.00006 0.00000 0.00079 0.00064 1.85739 A30 2.75445 0.00000 0.00000 0.00381 0.00349 2.75794 A31 2.54650 0.00006 0.00000 0.02068 0.02063 2.56713 A32 0.94714 0.00009 0.00000 0.01514 0.01525 0.96239 A33 2.10756 0.00002 0.00000 -0.00031 -0.00030 2.10726 A34 2.06312 -0.00023 0.00000 -0.00037 -0.00040 2.06271 A35 2.09953 0.00022 0.00000 0.00096 0.00099 2.10051 A36 2.06883 0.00005 0.00000 0.00198 0.00199 2.07082 A37 1.57386 -0.00004 0.00000 -0.00051 -0.00053 1.57333 A38 2.06473 -0.00021 0.00000 -0.00132 -0.00135 2.06338 A39 2.10601 0.00002 0.00000 0.00072 0.00072 2.10674 A40 2.09936 0.00020 0.00000 0.00095 0.00097 2.10033 A41 1.57197 -0.00002 0.00000 0.00034 0.00032 1.57229 A42 2.07113 0.00003 0.00000 0.00105 0.00106 2.07219 A43 0.95236 0.00002 0.00000 0.00149 0.00149 0.95386 A44 0.85959 0.00014 0.00000 0.00070 0.00071 0.86030 A45 1.60045 -0.00027 0.00000 -0.00624 -0.00627 1.59418 A46 2.31410 -0.00002 0.00000 0.00312 0.00314 2.31724 A47 0.87638 0.00002 0.00000 0.00563 0.00564 0.88202 A48 1.88088 -0.00008 0.00000 -0.00217 -0.00219 1.87869 A49 1.74264 -0.00013 0.00000 0.00228 0.00229 1.74494 A50 1.34280 -0.00007 0.00000 0.00447 0.00446 1.34725 A51 0.97264 0.00013 0.00000 0.00666 0.00670 0.97934 A52 0.90923 0.00020 0.00000 0.00673 0.00684 0.91607 A53 1.75109 -0.00038 0.00000 -0.01288 -0.01297 1.73812 A54 2.53205 -0.00010 0.00000 0.01182 0.01184 2.54389 A55 0.84637 -0.00007 0.00000 -0.00041 -0.00041 0.84596 A56 2.07899 0.00004 0.00000 0.00228 0.00225 2.08124 A57 1.56640 0.00006 0.00000 0.00204 0.00205 1.56845 A58 1.42594 -0.00001 0.00000 -0.00111 -0.00107 1.42486 A59 1.29114 0.00010 0.00000 -0.00029 -0.00027 1.29087 A60 2.32134 -0.00007 0.00000 -0.00221 -0.00225 2.31910 A61 1.56155 -0.00024 0.00000 0.00477 0.00478 1.56633 A62 2.20240 -0.00020 0.00000 -0.00109 -0.00110 2.20130 A63 2.10513 -0.00024 0.00000 -0.00212 -0.00215 2.10298 A64 1.86620 0.00047 0.00000 0.00164 0.00168 1.86788 A65 0.89573 -0.00004 0.00000 -0.00715 -0.00713 0.88860 A66 1.87481 -0.00009 0.00000 0.00158 0.00153 1.87635 A67 1.75441 -0.00007 0.00000 -0.00604 -0.00602 1.74839 A68 0.95865 0.00001 0.00000 -0.00285 -0.00283 0.95582 A69 0.86216 0.00011 0.00000 -0.00106 -0.00104 0.86111 A70 1.58435 -0.00026 0.00000 0.00486 0.00481 1.58916 A71 2.32975 -0.00003 0.00000 -0.00771 -0.00768 2.32207 A72 1.35956 -0.00008 0.00000 -0.00676 -0.00676 1.35280 A73 0.99325 0.00009 0.00000 -0.00695 -0.00690 0.98634 A74 1.71787 -0.00036 0.00000 0.01001 0.00991 1.72777 A75 0.91704 0.00024 0.00000 0.00096 0.00109 0.91814 A76 2.57191 -0.00010 0.00000 -0.01553 -0.01547 2.55644 A77 0.84537 0.00000 0.00000 0.00007 0.00005 0.84543 A78 1.57086 0.00000 0.00000 -0.00174 -0.00175 1.56911 A79 2.07725 0.00007 0.00000 0.00368 0.00366 2.08092 A80 1.42743 0.00002 0.00000 -0.00198 -0.00194 1.42549 A81 2.31476 -0.00007 0.00000 0.00175 0.00169 2.31645 A82 1.28347 0.00006 0.00000 0.00565 0.00566 1.28913 A83 1.58025 -0.00019 0.00000 -0.00852 -0.00850 1.57175 A84 2.20273 -0.00016 0.00000 -0.00119 -0.00119 2.20154 A85 1.86573 0.00045 0.00000 0.00191 0.00194 1.86767 A86 2.10321 -0.00027 0.00000 -0.00073 -0.00074 2.10247 A87 1.90661 -0.00126 0.00000 -0.00446 -0.00450 1.90211 A88 2.35215 -0.00011 0.00000 -0.00008 -0.00006 2.35209 A89 2.02439 0.00137 0.00000 0.00454 0.00456 2.02894 A90 1.90639 -0.00119 0.00000 -0.00426 -0.00430 1.90208 A91 2.35187 -0.00008 0.00000 0.00016 0.00018 2.35205 A92 2.02489 0.00127 0.00000 0.00411 0.00413 2.02902 A93 1.87979 0.00153 0.00000 0.00520 0.00520 1.88500 D1 -0.59377 -0.00001 0.00000 0.02036 0.02040 -0.57337 D2 2.93647 0.00001 0.00000 0.01869 0.01869 2.95517 D3 1.50873 -0.00008 0.00000 0.02320 0.02324 1.53198 D4 -1.24421 -0.00005 0.00000 0.02153 0.02153 -1.22268 D5 -2.75629 -0.00002 0.00000 0.02247 0.02250 -2.73379 D6 0.77395 0.00001 0.00000 0.02080 0.02079 0.79474 D7 0.04467 -0.00003 0.00000 -0.02936 -0.02939 0.01528 D8 2.13924 0.00004 0.00000 -0.03178 -0.03165 2.10759 D9 -2.11267 -0.00013 0.00000 -0.03255 -0.03251 -2.14518 D10 -0.79726 -0.00003 0.00000 -0.01850 -0.01848 -0.81574 D11 -1.12273 -0.00001 0.00000 -0.02134 -0.02127 -1.14400 D12 -2.03989 -0.00011 0.00000 -0.03375 -0.03388 -2.07378 D13 0.05468 -0.00004 0.00000 -0.03617 -0.03614 0.01854 D14 2.08596 -0.00021 0.00000 -0.03694 -0.03700 2.04896 D15 -2.88182 -0.00011 0.00000 -0.02289 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-0.01237 1.35200 D125 0.00714 0.00000 0.00000 -0.00490 -0.00490 0.00224 D126 0.45440 0.00014 0.00000 -0.01179 -0.01182 0.44259 D127 2.22296 0.00001 0.00000 -0.00215 -0.00219 2.22077 D128 -1.41379 0.00000 0.00000 -0.00221 -0.00224 -1.41603 D129 0.02997 -0.00004 0.00000 -0.01571 -0.01571 0.01426 D130 0.53890 -0.00011 0.00000 -0.01597 -0.01596 0.52294 D131 0.93754 -0.00018 0.00000 -0.02048 -0.02050 0.91705 D132 -0.41968 -0.00011 0.00000 -0.01305 -0.01304 -0.43272 D133 0.02758 0.00003 0.00000 -0.01994 -0.01995 0.00763 D134 1.79614 -0.00011 0.00000 -0.01030 -0.01033 1.78581 D135 -1.84061 -0.00011 0.00000 -0.01036 -0.01038 -1.85099 D136 -1.75714 0.00008 0.00000 -0.01191 -0.01189 -1.76903 D137 -1.24820 0.00001 0.00000 -0.01217 -0.01214 -1.26035 D138 -0.84956 -0.00006 0.00000 -0.01668 -0.01668 -0.86624 D139 -2.20679 0.00001 0.00000 -0.00925 -0.00922 -2.21601 D140 -1.75952 0.00015 0.00000 -0.01614 -0.01613 -1.77565 D141 0.00904 0.00001 0.00000 -0.00650 -0.00651 0.00253 D142 2.65547 0.00001 0.00000 -0.00655 -0.00656 2.64891 D143 1.87476 0.00006 0.00000 -0.00818 -0.00815 1.86661 D144 2.38369 -0.00001 0.00000 -0.00844 -0.00840 2.37529 D145 2.78234 -0.00008 0.00000 -0.01295 -0.01294 2.76940 D146 1.42511 -0.00001 0.00000 -0.00552 -0.00548 1.41963 D147 1.87238 0.00013 0.00000 -0.01241 -0.01239 1.85999 D148 -2.64225 -0.00001 0.00000 -0.00277 -0.00277 -2.64502 D149 0.00418 -0.00001 0.00000 -0.00283 -0.00282 0.00136 D150 1.88931 0.00011 0.00000 -0.00286 -0.00285 1.88646 D151 -1.26286 0.00010 0.00000 -0.00241 -0.00239 -1.26525 D152 1.94772 0.00003 0.00000 0.00181 0.00181 1.94954 D153 -1.20444 0.00002 0.00000 0.00225 0.00227 -1.20217 D154 2.42996 -0.00004 0.00000 -0.00328 -0.00344 2.42652 D155 -0.72220 -0.00004 0.00000 -0.00283 -0.00298 -0.72518 D156 1.51262 0.00000 0.00000 0.00430 0.00432 1.51694 D157 -1.63955 0.00000 0.00000 0.00475 0.00478 -1.63477 D158 2.35136 -0.00002 0.00000 0.00286 0.00286 2.35422 D159 -0.80080 -0.00003 0.00000 0.00330 0.00332 -0.79749 D160 -2.69333 0.00000 0.00000 0.00598 0.00598 -2.68735 D161 0.43769 0.00000 0.00000 0.00642 0.00644 0.44413 D162 -0.00912 0.00002 0.00000 0.00276 0.00276 -0.00636 D163 3.12190 0.00001 0.00000 0.00321 0.00322 3.12512 D164 -1.95277 -0.00001 0.00000 0.00216 0.00216 -1.95061 D165 1.19897 -0.00002 0.00000 0.00227 0.00228 1.20125 D166 -1.88151 -0.00008 0.00000 -0.00255 -0.00252 -1.88403 D167 1.27023 -0.00009 0.00000 -0.00244 -0.00240 1.26783 D168 -2.42939 0.00008 0.00000 0.00282 0.00285 -2.42653 D169 0.72235 0.00007 0.00000 0.00294 0.00297 0.72532 D170 -1.52497 0.00007 0.00000 0.00482 0.00480 -1.52017 D171 1.62677 0.00006 0.00000 0.00493 0.00492 1.63169 D172 -2.35923 0.00003 0.00000 0.00330 0.00331 -2.35592 D173 0.79251 0.00002 0.00000 0.00342 0.00343 0.79593 D174 0.00202 0.00001 0.00000 0.00206 0.00203 0.00406 D175 -3.12943 -0.00001 0.00000 0.00218 0.00215 -3.12727 D176 2.68244 0.00003 0.00000 0.00179 0.00177 2.68421 D177 -0.44901 0.00001 0.00000 0.00191 0.00189 -0.44712 D178 -0.00773 0.00000 0.00000 -0.00035 -0.00032 -0.00805 D179 3.12585 0.00000 0.00000 -0.00046 -0.00044 3.12542 D180 0.01035 0.00000 0.00000 -0.00143 -0.00145 0.00890 D181 -3.12289 0.00001 0.00000 -0.00176 -0.00180 -3.12468 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.062191 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-8.095048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402061 -0.787250 -0.491583 2 6 0 1.285130 -1.370687 0.304566 3 6 0 1.317905 1.343427 0.307944 4 6 0 2.413569 0.735101 -0.499163 5 1 0 3.365427 -1.159605 -0.042973 6 1 0 2.369822 -1.174837 -1.544286 7 1 0 3.390133 1.098177 -0.072411 8 1 0 2.368937 1.112561 -1.555269 9 6 0 0.822724 -0.708293 1.439513 10 1 0 0.308029 -1.258897 2.241697 11 6 0 0.841686 0.689117 1.441875 12 1 0 0.344537 1.250568 2.247612 13 1 0 1.182746 2.432585 0.204057 14 1 0 1.122412 -2.455456 0.195141 15 6 0 -0.272468 -0.696107 -1.035133 16 1 0 0.149763 -1.341933 -1.809070 17 6 0 -0.259040 0.712277 -1.030526 18 1 0 0.173465 1.355235 -1.801215 19 6 0 -1.452470 1.156717 -0.259038 20 6 0 -1.475099 -1.123007 -0.268229 21 8 0 -2.156889 0.021873 0.189625 22 8 0 -1.927060 2.240480 0.041529 23 8 0 -1.971463 -2.199553 0.022887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490566 0.000000 3 C 2.520798 2.714315 0.000000 4 C 1.522413 2.520654 1.490625 0.000000 5 H 1.126044 2.119664 3.252793 2.168883 0.000000 6 H 1.122251 2.152479 3.298324 2.177627 1.801501 7 H 2.169522 3.266258 2.121072 1.125886 2.258109 8 H 2.177569 3.286358 2.151635 1.122421 2.905645 9 C 2.495931 1.393087 2.394830 2.893551 2.977714 10 H 3.475376 2.172488 3.395783 3.990193 3.818018 11 C 2.890102 2.394349 1.393093 2.498111 3.462920 12 H 3.986138 3.395751 2.172184 3.477265 4.492381 13 H 3.512546 3.805978 1.102418 2.211537 4.210576 14 H 2.211787 1.102349 3.805582 3.511239 2.601354 15 C 2.730724 2.162397 2.914248 3.090374 3.799143 16 H 2.667638 2.399446 3.613512 3.339872 3.673260 17 C 3.101692 2.916448 2.162546 2.725014 4.197137 18 H 3.357382 3.619498 2.399674 2.664201 4.427692 19 C 4.323250 3.768272 2.833956 3.896367 5.350156 20 C 3.898075 2.829894 3.770430 4.315974 4.845902 21 O 4.680037 3.714826 3.719503 4.676773 5.652076 22 O 5.309674 4.840235 3.377200 4.625967 6.291115 23 O 4.624607 3.372204 4.842924 5.302191 5.437667 6 7 8 9 10 6 H 0.000000 7 H 2.893795 0.000000 8 H 2.287425 1.800532 0.000000 9 C 3.393263 3.484370 3.830797 0.000000 10 H 4.311813 4.517772 4.928297 1.100716 0.000000 11 C 3.837536 2.992486 3.390380 1.397540 2.172387 12 H 4.935875 3.831630 4.310354 2.172285 2.509737 13 H 4.180831 2.594155 2.498948 3.394272 4.306292 14 H 2.494318 4.224033 4.165154 2.165838 2.506665 15 C 2.733151 4.190577 3.243276 2.706190 3.375103 16 H 2.242028 4.412496 3.318688 3.377525 4.054709 17 C 3.276593 3.792541 2.709584 3.047839 3.861934 18 H 3.360247 3.660846 2.222493 3.896409 4.816319 19 C 4.658103 4.846552 4.035507 3.397035 3.897207 20 C 4.051471 5.351867 4.629346 2.892812 3.081841 21 O 4.992963 5.656549 4.971656 3.312621 3.453577 22 O 5.713352 5.439704 4.719911 4.267427 4.699149 23 O 4.727878 6.295301 5.683287 3.469606 3.317233 11 12 13 14 15 11 C 0.000000 12 H 1.100726 0.000000 13 H 2.165225 2.505170 0.000000 14 H 3.394333 4.307243 4.888422 0.000000 15 C 3.048894 3.866090 3.666327 2.560189 0.000000 16 H 3.895198 4.818264 4.400764 2.490550 1.092863 17 C 2.706455 3.376425 2.561718 3.666770 1.408456 18 H 3.377554 4.053791 2.490069 4.405372 2.234669 19 C 2.893944 3.085666 2.964230 4.459158 2.329740 20 C 3.402315 3.908246 4.464239 2.955875 1.488861 21 O 3.317348 3.464409 4.118847 4.109867 2.359359 22 O 3.468955 3.317661 3.119969 5.601311 3.538421 23 O 4.274547 4.713448 5.607010 3.109215 2.503266 16 17 18 19 20 16 H 0.000000 17 C 2.234509 0.000000 18 H 2.697284 1.092894 0.000000 19 C 3.348583 1.488958 2.249752 0.000000 20 C 2.249955 2.329842 3.348058 2.279855 0.000000 21 O 3.342962 2.359504 3.342432 1.409033 1.408978 22 O 4.535592 2.503397 2.931138 1.220704 3.407824 23 O 2.931072 3.538478 4.534819 3.407842 1.220688 21 22 23 21 O 0.000000 22 O 2.235390 0.000000 23 O 2.235379 4.440294 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404524 -0.762723 -0.510377 2 6 0 1.302883 -1.355943 0.299723 3 6 0 1.305272 1.358364 0.294021 4 6 0 2.398887 0.759628 -0.522975 5 1 0 3.376801 -1.122794 -0.071058 6 1 0 2.365242 -1.154156 -1.561417 7 1 0 3.375881 1.135013 -0.108020 8 1 0 2.338603 1.133040 -1.579742 9 6 0 0.845390 -0.694974 1.437489 10 1 0 0.345608 -1.248615 2.246980 11 6 0 0.848714 0.702561 1.435153 12 1 0 0.354051 1.261107 2.244431 13 1 0 1.156798 2.445591 0.188107 14 1 0 1.151158 -2.442821 0.195559 15 6 0 -0.276582 -0.703280 -1.025147 16 1 0 0.144461 -1.346926 -1.801543 17 6 0 -0.278891 0.705174 -1.025213 18 1 0 0.138016 1.350350 -1.802616 19 6 0 -1.468810 1.138825 -0.242246 20 6 0 -1.465985 -1.141028 -0.243863 21 8 0 -2.155570 -0.002315 0.217684 22 8 0 -1.952236 2.218214 0.059971 23 8 0 -1.947073 -2.222075 0.056085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575918 0.8578604 0.6507396 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5978555519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514991998076E-01 A.U. after 14 cycles Convg = 0.4376D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114465 -0.000246574 0.000108103 2 6 -0.000041959 -0.000031186 0.000033003 3 6 -0.000074202 -0.000012029 0.000056857 4 6 -0.000105240 0.000361357 0.000077563 5 1 0.000103080 -0.000136667 -0.000063413 6 1 -0.000059915 -0.000089405 -0.000028701 7 1 0.000094767 0.000039035 0.000090645 8 1 0.000045685 0.000099233 -0.000051848 9 6 -0.000027404 0.000292438 -0.000037776 10 1 0.000071213 0.000070415 -0.000023925 11 6 -0.000004205 -0.000232213 -0.000087975 12 1 0.000033013 -0.000067422 -0.000038532 13 1 0.000024187 -0.000022706 -0.000048155 14 1 0.000007185 -0.000000985 0.000001327 15 6 0.000245149 -0.000085722 -0.000252953 16 1 0.000106653 -0.000023441 -0.000035067 17 6 0.000132632 0.000032738 -0.000121703 18 1 0.000058875 0.000039854 -0.000015763 19 6 -0.000188594 0.000100192 0.000137801 20 6 -0.000145103 -0.000050661 0.000168103 21 8 -0.000285043 0.000033883 0.000217890 22 8 0.000071688 -0.000380182 -0.000055249 23 8 0.000052002 0.000310047 -0.000030233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380182 RMS 0.000130651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379007 RMS 0.000057656 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 23 24 25 26 27 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03652 0.00006 0.00280 0.00457 0.00773 Eigenvalues --- 0.00777 0.00995 0.01150 0.01423 0.01699 Eigenvalues --- 0.01884 0.02249 0.02586 0.02707 0.02792 Eigenvalues --- 0.03013 0.03127 0.03678 0.03927 0.04099 Eigenvalues --- 0.04350 0.04577 0.04968 0.05693 0.06287 Eigenvalues --- 0.06468 0.07176 0.07768 0.07915 0.09122 Eigenvalues --- 0.09219 0.09334 0.09590 0.10601 0.11734 Eigenvalues --- 0.13337 0.13774 0.16196 0.18794 0.21725 Eigenvalues --- 0.22604 0.24815 0.24996 0.25568 0.26217 Eigenvalues --- 0.26499 0.27155 0.27916 0.28145 0.30880 Eigenvalues --- 0.30935 0.31240 0.32659 0.33576 0.33657 Eigenvalues --- 0.34642 0.35987 0.38235 0.42819 0.48178 Eigenvalues --- 0.57126 0.95591 1.01835 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34487 -0.32586 -0.24108 -0.22101 -0.16064 R15 R5 R10 D41 D1 1 -0.15569 -0.14137 -0.13607 0.13326 -0.13323 RFO step: Lambda0=3.727398300D-09 Lambda=-5.56129182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02249130 RMS(Int)= 0.00079610 Iteration 2 RMS(Cart)= 0.00058489 RMS(Int)= 0.00036228 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00036228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 -0.00006 0.00000 -0.00042 -0.00018 2.81658 R2 2.87694 0.00038 0.00000 0.00625 0.00681 2.88375 R3 2.12791 0.00011 0.00000 0.00083 0.00083 2.12874 R4 2.12075 0.00005 0.00000 0.00217 0.00320 2.12394 R5 5.16032 -0.00001 0.00000 -0.01885 -0.01935 5.14097 R6 5.04110 -0.00003 0.00000 0.00291 0.00253 5.04364 R7 2.63255 0.00000 0.00000 -0.00021 -0.00016 2.63239 R8 2.08314 0.00000 0.00000 0.00020 0.00024 2.08338 R9 4.08634 -0.00001 0.00000 0.00011 0.00026 4.08660 R10 4.53430 0.00000 0.00000 0.00236 0.00263 4.53693 R11 2.81687 -0.00005 0.00000 -0.00068 -0.00044 2.81643 R12 2.63256 -0.00004 0.00000 -0.00031 -0.00030 2.63226 R13 2.08327 -0.00002 0.00000 -0.00050 -0.00049 2.08277 R14 4.08662 0.00000 0.00000 -0.00001 0.00017 4.08679 R15 4.53473 0.00000 0.00000 0.00626 0.00646 4.54119 R16 2.12762 0.00013 0.00000 0.00236 0.00236 2.12998 R17 2.12107 0.00007 0.00000 0.00021 0.00101 2.12208 R18 5.14953 0.00001 0.00000 0.02851 0.02814 5.17767 R19 5.03461 -0.00001 0.00000 0.01843 0.01820 5.05281 R20 5.16491 0.00001 0.00000 -0.09627 -0.09699 5.06792 R21 5.12037 0.00004 0.00000 0.11465 0.11414 5.23451 R22 2.08005 -0.00009 0.00000 -0.00098 -0.00098 2.07907 R23 2.64097 -0.00025 0.00000 -0.00351 -0.00359 2.63738 R24 5.11396 -0.00004 0.00000 -0.00246 -0.00208 5.11188 R25 2.08007 -0.00008 0.00000 -0.00109 -0.00109 2.07898 R26 5.11446 -0.00006 0.00000 0.00478 0.00511 5.11957 R27 4.84095 0.00000 0.00000 -0.00891 -0.00883 4.83211 R28 4.83806 0.00001 0.00000 0.00564 0.00569 4.84375 R29 2.06521 0.00008 0.00000 0.00094 0.00106 2.06627 R30 2.66160 -0.00003 0.00000 0.00001 -0.00075 2.66084 R31 2.81354 0.00028 0.00000 0.00441 0.00432 2.81786 R32 2.06527 0.00006 0.00000 0.00044 0.00055 2.06582 R33 2.81372 0.00026 0.00000 0.00295 0.00289 2.81661 R34 2.66269 -0.00001 0.00000 -0.00052 -0.00030 2.66238 R35 2.30680 -0.00038 0.00000 -0.00162 -0.00162 2.30518 R36 2.66258 0.00002 0.00000 -0.00019 0.00001 2.66260 R37 2.30677 -0.00030 0.00000 -0.00142 -0.00142 2.30535 A1 1.98202 -0.00006 0.00000 -0.00035 -0.00141 1.98060 A2 1.87429 0.00001 0.00000 0.00413 0.00538 1.87966 A3 1.92231 -0.00001 0.00000 -0.00406 -0.00429 1.91801 A4 1.90306 0.00003 0.00000 0.00363 0.00387 1.90693 A5 1.91867 0.00006 0.00000 0.00159 0.00236 1.92103 A6 1.54383 -0.00004 0.00000 0.02995 0.02964 1.57347 A7 1.78426 -0.00001 0.00000 0.04488 0.04454 1.82879 A8 1.85884 -0.00002 0.00000 -0.00513 -0.00610 1.85274 A9 2.76051 0.00000 0.00000 -0.00776 -0.00993 2.75058 A10 2.58741 -0.00001 0.00000 -0.05198 -0.05218 2.53523 A11 0.97721 -0.00002 0.00000 -0.03250 -0.03187 0.94534 A12 2.09181 -0.00002 0.00000 0.00609 0.00623 2.09804 A13 2.02948 -0.00004 0.00000 -0.00192 -0.00195 2.02753 A14 2.09414 0.00005 0.00000 -0.00165 -0.00167 2.09247 A15 2.15904 0.00000 0.00000 -0.00233 -0.00238 2.15665 A16 1.42478 -0.00001 0.00000 -0.00544 -0.00543 1.41935 A17 2.09476 -0.00001 0.00000 -0.00890 -0.00883 2.08593 A18 2.02894 -0.00005 0.00000 0.00187 0.00186 2.03080 A19 2.09304 0.00005 0.00000 0.00299 0.00297 2.09601 A20 2.15881 0.00000 0.00000 0.00297 0.00292 2.16173 A21 1.42411 -0.00001 0.00000 0.00298 0.00297 1.42708 A22 1.98213 -0.00005 0.00000 -0.00109 -0.00221 1.97993 A23 1.90407 0.00003 0.00000 -0.00112 -0.00115 1.90292 A24 1.91842 0.00005 0.00000 0.00267 0.00337 1.92179 A25 1.55598 -0.00004 0.00000 -0.03103 -0.03129 1.52469 A26 1.80168 -0.00002 0.00000 -0.04604 -0.04629 1.75538 A27 1.87624 0.00001 0.00000 -0.00554 -0.00440 1.87184 A28 1.92090 -0.00001 0.00000 0.00303 0.00288 1.92378 A29 1.85739 -0.00002 0.00000 0.00201 0.00148 1.85887 A30 2.75794 0.00001 0.00000 0.00678 0.00444 2.76238 A31 2.56713 0.00000 0.00000 0.05173 0.05162 2.61874 A32 0.96239 0.00000 0.00000 0.03641 0.03721 0.99960 A33 2.10726 -0.00001 0.00000 -0.00135 -0.00130 2.10596 A34 2.06271 0.00006 0.00000 0.00266 0.00242 2.06514 A35 2.10051 -0.00006 0.00000 -0.00117 -0.00099 2.09952 A36 2.07082 0.00001 0.00000 0.00356 0.00365 2.07447 A37 1.57333 0.00002 0.00000 -0.00194 -0.00208 1.57125 A38 2.06338 0.00006 0.00000 -0.00077 -0.00102 2.06235 A39 2.10674 -0.00001 0.00000 0.00148 0.00153 2.10826 A40 2.10033 -0.00006 0.00000 -0.00026 -0.00006 2.10027 A41 1.57229 0.00002 0.00000 0.00269 0.00251 1.57480 A42 2.07219 0.00000 0.00000 0.00073 0.00082 2.07301 A43 0.95386 -0.00001 0.00000 0.00387 0.00398 0.95784 A44 0.86030 -0.00002 0.00000 0.00098 0.00106 0.86136 A45 1.59418 0.00004 0.00000 -0.01442 -0.01468 1.57951 A46 2.31724 0.00000 0.00000 0.00719 0.00731 2.32455 A47 0.88202 -0.00001 0.00000 0.01409 0.01425 0.89627 A48 1.87869 0.00001 0.00000 -0.00502 -0.00525 1.87343 A49 1.74494 0.00001 0.00000 0.00574 0.00588 1.75081 A50 1.34725 0.00000 0.00000 0.01216 0.01222 1.35948 A51 0.97934 -0.00003 0.00000 0.01505 0.01528 0.99462 A52 0.91607 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-0.79321 D160 -2.68735 0.00000 0.00000 0.00645 0.00652 -2.68083 D161 0.44413 0.00000 0.00000 0.00542 0.00560 0.44973 D162 -0.00636 0.00001 0.00000 0.00572 0.00583 -0.00054 D163 3.12512 0.00001 0.00000 0.00469 0.00491 3.13003 D164 -1.95061 0.00001 0.00000 0.00896 0.00889 -1.94172 D165 1.20125 0.00000 0.00000 0.00750 0.00746 1.20871 D166 -1.88403 0.00003 0.00000 -0.00221 -0.00209 -1.88612 D167 1.26783 0.00002 0.00000 -0.00367 -0.00352 1.26431 D168 -2.42653 0.00001 0.00000 0.00940 0.00967 -2.41686 D169 0.72532 0.00001 0.00000 0.00794 0.00824 0.73357 D170 -1.52017 0.00001 0.00000 0.01521 0.01505 -1.50512 D171 1.63169 0.00000 0.00000 0.01376 0.01362 1.64531 D172 -2.35592 0.00001 0.00000 0.01084 0.01074 -2.34518 D173 0.79593 0.00000 0.00000 0.00939 0.00932 0.80525 D174 0.00406 0.00000 0.00000 0.00715 0.00706 0.01112 D175 -3.12727 -0.00001 0.00000 0.00570 0.00563 -3.12164 D176 2.68421 0.00001 0.00000 0.01502 0.01495 2.69916 D177 -0.44712 0.00000 0.00000 0.01356 0.01353 -0.43359 D178 -0.00805 0.00000 0.00000 -0.00353 -0.00336 -0.01141 D179 3.12542 0.00001 0.00000 -0.00236 -0.00222 3.12320 D180 0.00890 -0.00001 0.00000 -0.00123 -0.00140 0.00750 D181 -3.12468 -0.00001 0.00000 -0.00043 -0.00069 -3.12538 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.161604 0.001800 NO RMS Displacement 0.022483 0.001200 NO Predicted change in Energy=-3.114761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392332 -0.777240 -0.514357 2 6 0 1.294697 -1.369772 0.301493 3 6 0 1.303639 1.344268 0.306294 4 6 0 2.425034 0.747878 -0.473488 5 1 0 3.367677 -1.180481 -0.120579 6 1 0 2.313381 -1.132924 -1.577609 7 1 0 3.385268 1.081966 0.013106 8 1 0 2.435400 1.161960 -1.517259 9 6 0 0.831220 -0.710107 1.437488 10 1 0 0.332104 -1.266359 2.244888 11 6 0 0.828032 0.685530 1.437719 12 1 0 0.317964 1.239898 2.239487 13 1 0 1.154067 2.430599 0.195561 14 1 0 1.144309 -2.457008 0.197790 15 6 0 -0.278142 -0.713447 -1.029659 16 1 0 0.130119 -1.375716 -1.797970 17 6 0 -0.253849 0.694307 -1.046027 18 1 0 0.189398 1.323012 -1.822759 19 6 0 -1.443738 1.158861 -0.277972 20 6 0 -1.479119 -1.117187 -0.243425 21 8 0 -2.153129 0.038624 0.198217 22 8 0 -1.912496 2.249279 0.003595 23 8 0 -1.980314 -2.183449 0.073016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490472 0.000000 3 C 2.521808 2.714059 0.000000 4 C 1.526016 2.522438 1.490391 0.000000 5 H 1.126482 2.123964 3.288895 2.175245 0.000000 6 H 1.123943 2.150543 3.271872 2.183795 1.799093 7 H 2.172738 3.234915 2.118476 1.127138 2.266462 8 H 2.183613 3.319447 2.153941 1.122956 2.882167 9 C 2.500255 1.393001 2.392329 2.884058 3.013709 10 H 3.478104 2.171189 3.393730 3.978325 3.849353 11 C 2.897815 2.394379 1.392933 2.491388 3.515692 12 H 3.994435 3.394143 2.172484 3.470167 4.552900 13 H 3.511057 3.804447 1.102157 2.212360 4.247343 14 H 2.210506 1.102476 3.806161 3.515987 2.583456 15 C 2.720485 2.162533 2.919074 3.122812 3.786363 16 H 2.668979 2.400839 3.633647 3.395665 3.651512 17 C 3.074150 2.911052 2.162635 2.739906 4.181714 18 H 3.312989 3.603501 2.403092 2.673833 4.389345 19 C 4.303464 3.772107 2.814929 3.895450 5.352290 20 C 3.895780 2.838096 3.755622 4.332875 4.848766 21 O 4.672753 3.725822 3.696706 4.681218 5.662787 22 O 5.287688 4.844828 3.354728 4.614757 6.297532 23 O 4.630601 3.382302 4.825303 5.319626 5.444670 6 7 8 9 10 6 H 0.000000 7 H 2.930026 0.000000 8 H 2.298918 1.802960 0.000000 9 C 3.386205 3.429804 3.848189 0.000000 10 H 4.307522 4.451662 4.947155 1.100195 0.000000 11 C 3.821680 2.954005 3.397428 1.395640 2.169640 12 H 4.917539 3.793424 4.313090 2.170059 2.506304 13 H 4.145701 2.613496 2.486968 3.392734 4.306143 14 H 2.504390 4.192893 4.207760 2.164842 2.503583 15 C 2.681828 4.210872 3.334399 2.705089 3.376502 16 H 2.207746 4.462757 3.439902 3.376798 4.049378 17 C 3.195625 3.809884 2.769985 3.052473 3.875264 18 H 3.256228 3.693520 2.272398 3.895473 4.823998 19 C 4.588821 4.838382 4.072291 3.407532 3.924300 20 C 4.020366 5.344562 4.705382 2.885974 3.081311 21 O 4.947302 5.638854 5.025867 3.317036 3.473936 22 O 5.638931 5.424852 4.732807 4.282755 4.735117 23 O 4.718472 6.281401 5.763615 3.455031 3.302326 11 12 13 14 15 11 C 0.000000 12 H 1.100148 0.000000 13 H 2.166685 2.508878 0.000000 14 H 3.393081 4.303312 4.887618 0.000000 15 C 3.044456 3.854636 3.665707 2.563202 0.000000 16 H 3.899424 4.814332 4.417089 2.486128 1.093426 17 C 2.709158 3.379236 2.557045 3.665066 1.408058 18 H 3.383039 4.065130 2.496188 4.391244 2.234897 19 C 2.885928 3.073721 2.930895 4.472007 2.330061 20 C 3.376237 3.866551 4.439951 2.978618 1.491146 21 O 3.292746 3.422886 4.081556 4.135369 2.364079 22 O 3.465908 3.315571 3.077911 5.615239 3.537863 23 O 4.240313 4.657787 5.579319 3.139056 2.504832 16 17 18 19 20 16 H 0.000000 17 C 2.235586 0.000000 18 H 2.699493 1.093184 0.000000 19 C 3.348358 1.490488 2.253984 0.000000 20 C 2.252353 2.329585 3.351539 2.276585 0.000000 21 O 3.346392 2.363330 3.349840 1.408872 1.408985 22 O 4.534149 2.504148 2.934536 1.219847 3.403224 23 O 2.933759 3.537571 4.538378 3.403254 1.219936 21 22 23 21 O 0.000000 22 O 2.232214 0.000000 23 O 2.232297 4.433790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394907 -0.748047 -0.540277 2 6 0 1.310795 -1.362541 0.277408 3 6 0 1.290298 1.351171 0.315667 4 6 0 2.411389 0.776721 -0.480843 5 1 0 3.377909 -1.145367 -0.159742 6 1 0 2.310726 -1.091510 -1.607139 7 1 0 3.372067 1.115328 0.001734 8 1 0 2.408323 1.203662 -1.519469 9 6 0 0.849920 -0.721979 1.425331 10 1 0 0.363804 -1.293531 2.229973 11 6 0 0.831575 0.673431 1.442833 12 1 0 0.322397 1.212299 2.255658 13 1 0 1.127992 2.437073 0.219629 14 1 0 1.171344 -2.450008 0.161550 15 6 0 -0.280415 -0.707229 -1.032235 16 1 0 0.128424 -1.355510 -1.812083 17 6 0 -0.271556 0.700801 -1.031412 18 1 0 0.158171 1.343807 -1.804023 19 6 0 -1.459804 1.142824 -0.247679 20 6 0 -1.470163 -1.133727 -0.240960 21 8 0 -2.152883 0.009120 0.220591 22 8 0 -1.937951 2.224502 0.051279 23 8 0 -1.957020 -2.209221 0.066493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590064 0.8590872 0.6519517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7291801633 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514058748166E-01 A.U. after 14 cycles Convg = 0.8121D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335065 0.001382934 -0.000755555 2 6 0.000136614 -0.000074938 -0.000332184 3 6 0.000455225 0.000266790 -0.000506087 4 6 0.000279665 -0.001839131 -0.000494456 5 1 -0.000423196 0.000651921 0.000238078 6 1 0.000164045 0.000667072 0.000643145 7 1 -0.000403567 -0.000252816 -0.000467284 8 1 -0.000243430 -0.000638953 0.000534901 9 6 0.000103106 -0.001518469 0.000082419 10 1 -0.000280504 -0.000270228 0.000223764 11 6 -0.000033376 0.001243546 0.000279932 12 1 -0.000200164 0.000246201 0.000233483 13 1 -0.000007933 0.000103760 0.000070626 14 1 -0.000016034 0.000026355 -0.000039687 15 6 -0.001105749 -0.000392740 0.000878638 16 1 -0.000213573 0.000152983 0.000364124 17 6 -0.000651898 0.000489343 0.000764438 18 1 -0.000171869 -0.000148840 0.000271824 19 6 0.000829071 -0.000788944 -0.000600066 20 6 0.000614013 0.000510110 -0.000794644 21 8 0.001505349 -0.000186134 -0.000982778 22 8 -0.000385143 0.001934346 0.000200900 23 8 -0.000285716 -0.001564166 0.000186468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934346 RMS 0.000664447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001923481 RMS 0.000291814 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 5 6 7 8 9 10 13 14 15 19 20 21 22 23 24 25 26 27 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03724 0.00038 0.00272 0.00468 0.00733 Eigenvalues --- 0.00766 0.01002 0.01159 0.01426 0.01713 Eigenvalues --- 0.01893 0.02248 0.02585 0.02702 0.02781 Eigenvalues --- 0.03014 0.03138 0.03672 0.03920 0.04090 Eigenvalues --- 0.04350 0.04574 0.04970 0.05623 0.06362 Eigenvalues --- 0.06476 0.07180 0.07746 0.07915 0.08796 Eigenvalues --- 0.09123 0.09451 0.09647 0.10777 0.11736 Eigenvalues --- 0.13332 0.13767 0.16204 0.18784 0.21754 Eigenvalues --- 0.22687 0.24842 0.24996 0.25586 0.26251 Eigenvalues --- 0.26499 0.27218 0.27936 0.28123 0.30882 Eigenvalues --- 0.30947 0.31234 0.32696 0.33576 0.33666 Eigenvalues --- 0.34644 0.36010 0.38252 0.42812 0.48278 Eigenvalues --- 0.57162 0.95592 1.01908 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34632 -0.32571 -0.24426 -0.22077 -0.16143 R15 R5 R10 D41 D1 1 -0.16026 -0.14102 -0.13695 0.13507 -0.13353 RFO step: Lambda0=2.059589999D-10 Lambda=-1.64521178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01261675 RMS(Int)= 0.00024652 Iteration 2 RMS(Cart)= 0.00018582 RMS(Int)= 0.00011615 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81658 0.00029 0.00000 0.00018 0.00026 2.81685 R2 2.88375 -0.00189 0.00000 -0.00644 -0.00626 2.87749 R3 2.12874 -0.00052 0.00000 -0.00098 -0.00098 2.12776 R4 2.12394 -0.00056 0.00000 -0.00291 -0.00258 2.12136 R5 5.14097 -0.00002 0.00000 0.01054 0.01037 5.15134 R6 5.04364 0.00008 0.00000 -0.00228 -0.00241 5.04123 R7 2.63239 0.00002 0.00000 0.00022 0.00023 2.63262 R8 2.08338 0.00000 0.00000 -0.00015 -0.00013 2.08325 R9 4.08660 -0.00003 0.00000 -0.00110 -0.00105 4.08554 R10 4.53693 -0.00011 0.00000 -0.00293 -0.00284 4.53409 R11 2.81643 0.00022 0.00000 0.00022 0.00030 2.81673 R12 2.63226 0.00028 0.00000 0.00052 0.00053 2.63279 R13 2.08277 0.00007 0.00000 0.00036 0.00035 2.08313 R14 4.08679 -0.00002 0.00000 0.00039 0.00044 4.08723 R15 4.54119 -0.00010 0.00000 -0.00443 -0.00438 4.53680 R16 2.12998 -0.00062 0.00000 -0.00193 -0.00193 2.12805 R17 2.12208 -0.00054 0.00000 -0.00160 -0.00135 2.12073 R18 5.17767 -0.00009 0.00000 -0.01574 -0.01584 5.16184 R19 5.05281 -0.00001 0.00000 -0.01142 -0.01148 5.04133 R20 5.06792 -0.00018 0.00000 0.05440 0.05413 5.12205 R21 5.23451 -0.00033 0.00000 -0.06371 -0.06383 5.17068 R22 2.07907 0.00043 0.00000 0.00096 0.00096 2.08002 R23 2.63738 0.00130 0.00000 0.00328 0.00325 2.64063 R24 5.11188 0.00017 0.00000 0.00091 0.00104 5.11291 R25 2.07898 0.00039 0.00000 0.00098 0.00098 2.07995 R26 5.11957 0.00024 0.00000 -0.00255 -0.00246 5.11711 R27 4.83211 0.00001 0.00000 0.00567 0.00571 4.83783 R28 4.84375 -0.00008 0.00000 -0.00401 -0.00401 4.83974 R29 2.06627 -0.00040 0.00000 -0.00100 -0.00096 2.06531 R30 2.66084 0.00046 0.00000 0.00079 0.00056 2.66140 R31 2.81786 -0.00136 0.00000 -0.00354 -0.00357 2.81429 R32 2.06582 -0.00028 0.00000 -0.00065 -0.00061 2.06521 R33 2.81661 -0.00125 0.00000 -0.00273 -0.00275 2.81387 R34 2.66238 0.00007 0.00000 0.00033 0.00039 2.66278 R35 2.30518 0.00192 0.00000 0.00153 0.00153 2.30670 R36 2.66260 -0.00009 0.00000 -0.00001 0.00005 2.66264 R37 2.30535 0.00153 0.00000 0.00129 0.00129 2.30663 A1 1.98060 0.00037 0.00000 0.00177 0.00144 1.98204 A2 1.87966 -0.00001 0.00000 -0.00376 -0.00338 1.87629 A3 1.91801 0.00003 0.00000 0.00294 0.00287 1.92089 A4 1.90693 -0.00023 0.00000 -0.00286 -0.00272 1.90421 A5 1.92103 -0.00029 0.00000 -0.00242 -0.00220 1.91883 A6 1.57347 0.00024 0.00000 -0.01604 -0.01613 1.55734 A7 1.82879 0.00013 0.00000 -0.02442 -0.02453 1.80427 A8 1.85274 0.00012 0.00000 0.00446 0.00411 1.85685 A9 2.75058 0.00002 0.00000 0.00679 0.00604 2.75662 A10 2.53523 0.00009 0.00000 0.02959 0.02946 2.56469 A11 0.94534 0.00007 0.00000 0.01774 0.01793 0.96327 A12 2.09804 -0.00002 0.00000 -0.00344 -0.00339 2.09464 A13 2.02753 0.00023 0.00000 0.00114 0.00113 2.02866 A14 2.09247 -0.00020 0.00000 0.00068 0.00067 2.09314 A15 2.15665 0.00000 0.00000 0.00171 0.00170 2.15835 A16 1.41935 0.00005 0.00000 0.00302 0.00301 1.42237 A17 2.08593 -0.00004 0.00000 0.00511 0.00512 2.09104 A18 2.03080 0.00026 0.00000 -0.00097 -0.00096 2.02984 A19 2.09601 -0.00020 0.00000 -0.00179 -0.00180 2.09421 A20 2.16173 -0.00002 0.00000 -0.00171 -0.00173 2.15999 A21 1.42708 0.00007 0.00000 -0.00153 -0.00152 1.42557 A22 1.97993 0.00033 0.00000 0.00214 0.00179 1.98172 A23 1.90292 -0.00018 0.00000 0.00004 -0.00004 1.90288 A24 1.92179 -0.00023 0.00000 -0.00276 -0.00253 1.91926 A25 1.52469 0.00021 0.00000 0.01771 0.01763 1.54232 A26 1.75538 0.00014 0.00000 0.02613 0.02605 1.78143 A27 1.87184 -0.00002 0.00000 0.00161 0.00196 1.87381 A28 1.92378 0.00000 0.00000 -0.00111 -0.00116 1.92263 A29 1.85887 0.00009 0.00000 0.00010 0.00000 1.85887 A30 2.76238 0.00002 0.00000 -0.00097 -0.00162 2.76076 A31 2.61874 0.00003 0.00000 -0.02822 -0.02818 2.59056 A32 0.99960 0.00001 0.00000 -0.02109 -0.02084 0.97877 A33 2.10596 0.00005 0.00000 0.00073 0.00075 2.10672 A34 2.06514 -0.00029 0.00000 -0.00171 -0.00178 2.06335 A35 2.09952 0.00024 0.00000 0.00086 0.00091 2.10044 A36 2.07447 -0.00001 0.00000 -0.00241 -0.00238 2.07209 A37 1.57125 -0.00007 0.00000 0.00132 0.00127 1.57252 A38 2.06235 -0.00028 0.00000 0.00036 0.00029 2.06264 A39 2.10826 0.00005 0.00000 -0.00083 -0.00082 2.10744 A40 2.10027 0.00023 0.00000 0.00018 0.00024 2.10051 A41 1.57480 -0.00009 0.00000 -0.00162 -0.00168 1.57312 A42 2.07301 0.00002 0.00000 -0.00070 -0.00067 2.07234 A43 0.95784 0.00004 0.00000 -0.00212 -0.00208 0.95576 A44 0.86136 0.00013 0.00000 -0.00046 -0.00043 0.86093 A45 1.57951 -0.00025 0.00000 0.00813 0.00804 1.58755 A46 2.32455 0.00005 0.00000 -0.00384 -0.00380 2.32075 A47 0.89627 0.00000 0.00000 -0.00789 -0.00783 0.88844 A48 1.87343 -0.00006 0.00000 0.00303 0.00294 1.87638 A49 1.75081 -0.00002 0.00000 -0.00320 -0.00316 1.74766 A50 1.35948 -0.00006 0.00000 -0.00673 -0.00670 1.35277 A51 0.99462 0.00014 0.00000 -0.00835 -0.00827 0.98635 A52 0.92841 0.00021 0.00000 -0.00734 -0.00714 0.92126 A53 1.70857 -0.00039 0.00000 0.01631 0.01613 1.72470 A54 2.57487 0.00001 0.00000 -0.01716 -0.01712 2.55776 A55 0.84531 -0.00006 0.00000 0.00041 0.00040 0.84571 A56 2.08115 0.00001 0.00000 -0.00005 -0.00010 2.08105 A57 1.57309 0.00010 0.00000 -0.00242 -0.00246 1.57063 A58 1.41997 0.00002 0.00000 0.00281 0.00291 1.42288 A59 1.28417 0.00006 0.00000 0.00348 0.00352 1.28768 A60 2.31322 -0.00005 0.00000 0.00353 0.00341 2.31663 A61 1.58108 -0.00013 0.00000 -0.00836 -0.00834 1.57274 A62 2.20302 -0.00020 0.00000 -0.00117 -0.00118 2.20185 A63 2.10275 -0.00019 0.00000 -0.00009 -0.00017 2.10258 A64 1.86578 0.00039 0.00000 0.00162 0.00170 1.86748 A65 0.87167 0.00000 0.00000 0.00948 0.00950 0.88117 A66 1.88140 -0.00003 0.00000 -0.00276 -0.00281 1.87859 A67 1.73051 -0.00002 0.00000 0.01007 0.01012 1.74064 A68 0.94966 0.00007 0.00000 0.00352 0.00354 0.95320 A69 0.85915 0.00014 0.00000 0.00108 0.00110 0.86025 A70 1.60479 -0.00021 0.00000 -0.00882 -0.00889 1.59590 A71 2.30066 0.00005 0.00000 0.01212 0.01218 2.31284 A72 1.33750 -0.00001 0.00000 0.00864 0.00862 1.34612 A73 0.96843 0.00014 0.00000 0.01001 0.01008 0.97851 A74 1.75943 -0.00033 0.00000 -0.01776 -0.01797 1.74146 A75 0.91269 0.00016 0.00000 0.00215 0.00244 0.91514 A76 2.51511 0.00002 0.00000 0.02306 0.02316 2.53828 A77 0.84620 -0.00001 0.00000 -0.00047 -0.00048 0.84572 A78 1.56379 0.00006 0.00000 0.00308 0.00310 1.56689 A79 2.08443 0.00005 0.00000 -0.00242 -0.00249 2.08195 A80 1.41758 0.00000 0.00000 0.00448 0.00457 1.42215 A81 2.32229 -0.00001 0.00000 -0.00317 -0.00328 2.31901 A82 1.29868 0.00005 0.00000 -0.00586 -0.00585 1.29283 A83 1.54851 -0.00013 0.00000 0.01297 0.01301 1.56151 A84 2.20216 -0.00017 0.00000 -0.00042 -0.00044 2.20172 A85 1.86696 0.00033 0.00000 0.00084 0.00089 1.86785 A86 2.10665 -0.00016 0.00000 -0.00245 -0.00249 2.10416 A87 1.90531 -0.00092 0.00000 -0.00288 -0.00295 1.90236 A88 2.35227 -0.00009 0.00000 -0.00015 -0.00012 2.35215 A89 2.02557 0.00101 0.00000 0.00303 0.00306 2.02863 A90 1.90545 -0.00087 0.00000 -0.00292 -0.00301 1.90244 A91 2.35225 -0.00010 0.00000 -0.00020 -0.00016 2.35209 A92 2.02544 0.00096 0.00000 0.00312 0.00317 2.02861 A93 1.88121 0.00106 0.00000 0.00337 0.00339 1.88459 D1 -0.51849 -0.00005 0.00000 -0.03108 -0.03104 -0.54953 D2 3.00329 -0.00004 0.00000 -0.02674 -0.02682 2.97647 D3 1.59458 -0.00012 0.00000 -0.03619 -0.03591 1.55867 D4 -1.16683 -0.00011 0.00000 -0.03185 -0.03169 -1.19851 D5 -2.67769 0.00003 0.00000 -0.03143 -0.03141 -2.70910 D6 0.84409 0.00004 0.00000 -0.02710 -0.02718 0.81691 D7 -0.06134 0.00002 0.00000 0.04313 0.04318 -0.01817 D8 2.02318 0.00008 0.00000 0.04657 0.04679 2.06996 D9 -2.22656 -0.00005 0.00000 0.04515 0.04533 -2.18123 D10 -0.86391 0.00000 0.00000 0.02690 0.02699 -0.83692 D11 -1.19948 0.00001 0.00000 0.03092 0.03106 -1.16842 D12 -2.15902 -0.00005 0.00000 0.04877 0.04844 -2.11058 D13 -0.07451 0.00002 0.00000 0.05220 0.05205 -0.02245 D14 1.95894 -0.00011 0.00000 0.05078 0.05060 2.00954 D15 -2.96159 -0.00006 0.00000 0.03254 0.03226 -2.92933 D16 2.98602 -0.00006 0.00000 0.03656 0.03633 3.02235 D17 2.09621 0.00010 0.00000 0.04642 0.04631 2.14252 D18 -2.10246 0.00017 0.00000 0.04985 0.04992 -2.05254 D19 -0.06901 0.00004 0.00000 0.04843 0.04846 -0.02055 D20 1.29364 0.00009 0.00000 0.03018 0.03012 1.32377 D21 0.95807 0.00010 0.00000 0.03421 0.03420 0.99227 D22 0.78357 0.00002 0.00000 0.02910 0.02905 0.81263 D23 2.86809 0.00008 0.00000 0.03253 0.03266 2.90076 D24 -1.38164 -0.00004 0.00000 0.03111 0.03121 -1.35043 D25 -0.01899 0.00001 0.00000 0.01287 0.01287 -0.00612 D26 -0.35456 0.00001 0.00000 0.01689 0.01694 -0.33762 D27 1.10568 0.00002 0.00000 0.03411 0.03399 1.13967 D28 -3.09298 0.00008 0.00000 0.03755 0.03760 -3.05539 D29 -1.05953 -0.00005 0.00000 0.03613 0.03614 -1.02339 D30 0.30312 0.00000 0.00000 0.01788 0.01780 0.32092 D31 -0.03245 0.00001 0.00000 0.02191 0.02188 -0.01058 D32 -1.53055 -0.00031 0.00000 -0.01641 -0.01634 -1.54689 D33 -2.61740 -0.00016 0.00000 -0.01840 -0.01829 -2.63569 D34 0.03692 -0.00002 0.00000 -0.02511 -0.02505 0.01187 D35 -1.95295 -0.00034 0.00000 -0.03418 -0.03414 -1.98709 D36 1.09935 -0.00020 0.00000 -0.08100 -0.08120 1.01814 D37 0.01250 -0.00005 0.00000 -0.08299 -0.08315 -0.07066 D38 2.66682 0.00010 0.00000 -0.08971 -0.08992 2.57690 D39 0.67694 -0.00023 0.00000 -0.09878 -0.09900 0.57794 D40 -2.72634 -0.00012 0.00000 0.00180 0.00171 -2.72463 D41 0.58439 -0.00018 0.00000 0.00250 0.00241 0.58680 D42 0.02096 -0.00003 0.00000 -0.00264 -0.00262 0.01834 D43 -2.95150 -0.00010 0.00000 -0.00194 -0.00192 -2.95342 D44 1.76520 -0.00013 0.00000 0.00328 0.00329 1.76849 D45 -1.20726 -0.00019 0.00000 0.00397 0.00399 -1.20327 D46 1.99313 -0.00015 0.00000 0.01215 0.01213 2.00527 D47 0.61051 -0.00002 0.00000 -0.03368 -0.03377 0.57674 D48 -1.49168 0.00001 0.00000 -0.03615 -0.03618 -1.52786 D49 2.77464 -0.00008 0.00000 -0.03659 -0.03667 2.73797 D50 -2.92480 0.00001 0.00000 -0.02789 -0.02789 -2.95269 D51 1.25619 0.00004 0.00000 -0.03036 -0.03030 1.22589 D52 -0.76067 -0.00005 0.00000 -0.03080 -0.03079 -0.79146 D53 -0.59700 0.00019 0.00000 0.00634 0.00642 -0.59057 D54 2.71188 0.00013 0.00000 0.00830 0.00837 2.72026 D55 2.95316 0.00006 0.00000 0.00007 0.00006 2.95322 D56 -0.02114 0.00000 0.00000 0.00203 0.00201 -0.01913 D57 1.19175 0.00014 0.00000 0.00487 0.00485 1.19661 D58 -1.78255 0.00008 0.00000 0.00683 0.00680 -1.77575 D59 1.57455 0.00021 0.00000 -0.01451 -0.01454 1.56001 D60 2.66830 0.00011 0.00000 -0.01765 -0.01772 2.65058 D61 0.03672 -0.00002 0.00000 -0.02483 -0.02487 0.01185 D62 2.04345 0.00027 0.00000 -0.02698 -0.02708 2.01637 D63 -0.86871 0.00005 0.00000 -0.08001 -0.07996 -0.94866 D64 0.22504 -0.00005 0.00000 -0.08316 -0.08313 0.14191 D65 -2.40654 -0.00018 0.00000 -0.09034 -0.09028 -2.49682 D66 -0.39981 0.00011 0.00000 -0.09249 -0.09249 -0.49230 D67 0.95341 0.00013 0.00000 0.00984 0.00986 0.96327 D68 -0.01276 0.00001 0.00000 0.00902 0.00901 -0.00375 D69 2.96234 0.00005 0.00000 0.00697 0.00696 2.96930 D70 0.79707 0.00000 0.00000 0.00890 0.00887 0.80594 D71 -2.98586 -0.00003 0.00000 0.00972 0.00972 -2.97614 D72 -0.01076 0.00001 0.00000 0.00767 0.00767 -0.00309 D73 -2.17604 -0.00004 0.00000 0.00960 0.00958 -2.16646 D74 -0.82160 0.00000 0.00000 0.00805 0.00807 -0.81353 D75 2.15350 0.00004 0.00000 0.00600 0.00602 2.15952 D76 -0.01177 -0.00001 0.00000 0.00793 0.00793 -0.00385 D77 -2.49582 -0.00012 0.00000 -0.00263 -0.00264 -2.49846 D78 -2.36443 -0.00016 0.00000 0.00311 0.00304 -2.36138 D79 -1.38141 0.00006 0.00000 -0.00205 -0.00204 -1.38346 D80 -1.75910 0.00008 0.00000 -0.01764 -0.01763 -1.77673 D81 2.20753 0.00026 0.00000 -0.01429 -0.01423 2.19330 D82 0.33863 -0.00012 0.00000 -0.01619 -0.01621 0.32242 D83 1.60249 -0.00036 0.00000 -0.00362 -0.00367 1.59882 D84 1.73388 -0.00040 0.00000 0.00212 0.00201 1.73589 D85 2.71689 -0.00018 0.00000 -0.00304 -0.00308 2.71382 D86 2.33920 -0.00015 0.00000 -0.01863 -0.01866 2.32054 D87 0.02266 0.00002 0.00000 -0.01527 -0.01526 0.00739 D88 -1.84625 -0.00036 0.00000 -0.01717 -0.01724 -1.86349 D89 -1.59500 0.00032 0.00000 -0.00203 -0.00198 -1.59698 D90 -1.74383 0.00037 0.00000 0.00427 0.00441 -1.73943 D91 -2.71127 0.00017 0.00000 -0.00146 -0.00142 -2.71268 D92 0.02262 0.00002 0.00000 -0.01524 -0.01523 0.00739 D93 -2.28745 0.00016 0.00000 -0.01581 -0.01577 -2.30322 D94 1.89434 0.00034 0.00000 -0.01514 -0.01507 1.87926 D95 2.50058 0.00009 0.00000 -0.00087 -0.00088 2.49970 D96 2.35175 0.00014 0.00000 0.00542 0.00551 2.35726 D97 1.38431 -0.00006 0.00000 -0.00030 -0.00031 1.38400 D98 -2.16499 -0.00021 0.00000 -0.01408 -0.01413 -2.17911 D99 1.80812 -0.00007 0.00000 -0.01466 -0.01466 1.79346 D100 -0.29327 0.00011 0.00000 -0.01398 -0.01397 -0.30724 D101 -0.53102 0.00005 0.00000 0.01499 0.01497 -0.51605 D102 -0.02057 0.00002 0.00000 0.01398 0.01396 -0.00662 D103 0.36231 -0.00003 0.00000 0.02039 0.02027 0.38258 D104 -0.96951 -0.00006 0.00000 0.01002 0.01004 -0.95947 D105 -0.55108 0.00009 0.00000 0.02269 0.02266 -0.52842 D106 1.24928 -0.00003 0.00000 0.00932 0.00925 1.25853 D107 -2.37789 -0.00005 0.00000 0.00441 0.00434 -2.37355 D108 -0.02535 0.00002 0.00000 0.01661 0.01662 -0.00873 D109 0.48510 -0.00001 0.00000 0.01560 0.01560 0.50070 D110 0.86799 -0.00007 0.00000 0.02202 0.02192 0.88990 D111 -0.46383 -0.00009 0.00000 0.01164 0.01168 -0.45215 D112 -0.04541 0.00005 0.00000 0.02432 0.02431 -0.02110 D113 1.75495 -0.00007 0.00000 0.01094 0.01090 1.76585 D114 -1.87221 -0.00009 0.00000 0.00604 0.00599 -1.86623 D115 -0.93093 0.00013 0.00000 0.02040 0.02044 -0.91049 D116 -0.42048 0.00010 0.00000 0.01940 0.01942 -0.40106 D117 -0.03760 0.00004 0.00000 0.02581 0.02574 -0.01186 D118 -1.36942 0.00002 0.00000 0.01543 0.01550 -1.35391 D119 -0.95099 0.00017 0.00000 0.02811 0.02813 -0.92286 D120 0.84936 0.00005 0.00000 0.01473 0.01472 0.86409 D121 -2.77780 0.00002 0.00000 0.00983 0.00981 -2.76799 D122 0.42682 0.00009 0.00000 0.01282 0.01279 0.43961 D123 0.93726 0.00006 0.00000 0.01181 0.01177 0.94904 D124 1.32015 0.00001 0.00000 0.01822 0.01809 1.33824 D125 -0.01167 -0.00001 0.00000 0.00785 0.00786 -0.00382 D126 0.40676 0.00013 0.00000 0.02053 0.02048 0.42724 D127 2.20711 0.00001 0.00000 0.00715 0.00707 2.21418 D128 -1.42005 -0.00001 0.00000 0.00224 0.00216 -1.41789 D129 -0.02793 -0.00006 0.00000 0.02352 0.02355 -0.00439 D130 0.48251 -0.00009 0.00000 0.02251 0.02253 0.50504 D131 0.86540 -0.00015 0.00000 0.02893 0.02884 0.89424 D132 -0.46642 -0.00017 0.00000 0.01855 0.01861 -0.44781 D133 -0.04800 -0.00002 0.00000 0.03123 0.03124 -0.01676 D134 1.75236 -0.00014 0.00000 0.01785 0.01783 1.77019 D135 -1.87480 -0.00017 0.00000 0.01295 0.01291 -1.86189 D136 -1.79651 0.00010 0.00000 0.01578 0.01584 -1.78068 D137 -1.28607 0.00007 0.00000 0.01477 0.01482 -1.27125 D138 -0.90318 0.00001 0.00000 0.02119 0.02113 -0.88205 D139 -2.23500 -0.00001 0.00000 0.01081 0.01090 -2.22410 D140 -1.81658 0.00014 0.00000 0.02349 0.02353 -1.79305 D141 -0.01622 0.00002 0.00000 0.01011 0.01012 -0.00610 D142 2.63980 -0.00001 0.00000 0.00521 0.00520 2.64501 D143 1.84063 0.00013 0.00000 0.01494 0.01499 1.85562 D144 2.35107 0.00010 0.00000 0.01393 0.01398 2.36505 D145 2.73396 0.00004 0.00000 0.02034 0.02029 2.75425 D146 1.40214 0.00002 0.00000 0.00996 0.01006 1.41220 D147 1.82056 0.00017 0.00000 0.02264 0.02269 1.84325 D148 -2.66227 0.00005 0.00000 0.00926 0.00928 -2.65299 D149 -0.00624 0.00002 0.00000 0.00436 0.00436 -0.00188 D150 1.87253 0.00004 0.00000 0.00780 0.00780 1.88032 D151 -1.28009 0.00006 0.00000 0.00794 0.00798 -1.27211 D152 1.95132 0.00002 0.00000 -0.00127 -0.00128 1.95004 D153 -1.20130 0.00003 0.00000 -0.00112 -0.00109 -1.20239 D154 2.41055 -0.00009 0.00000 0.00974 0.00935 2.41990 D155 -0.74207 -0.00008 0.00000 0.00989 0.00954 -0.73253 D156 1.52649 0.00001 0.00000 -0.00577 -0.00574 1.52075 D157 -1.62613 0.00003 0.00000 -0.00562 -0.00555 -1.63169 D158 2.35941 -0.00002 0.00000 -0.00313 -0.00317 2.35624 D159 -0.79321 0.00000 0.00000 -0.00298 -0.00298 -0.79619 D160 -2.68083 0.00001 0.00000 -0.00419 -0.00417 -2.68500 D161 0.44973 0.00003 0.00000 -0.00404 -0.00398 0.44575 D162 -0.00054 -0.00004 0.00000 -0.00381 -0.00377 -0.00431 D163 3.13003 -0.00002 0.00000 -0.00366 -0.00358 3.12644 D164 -1.94172 -0.00007 0.00000 -0.00483 -0.00486 -1.94658 D165 1.20871 -0.00004 0.00000 -0.00357 -0.00358 1.20513 D166 -1.88612 -0.00008 0.00000 0.00099 0.00101 -1.88511 D167 1.26431 -0.00005 0.00000 0.00225 0.00229 1.26660 D168 -2.41686 0.00002 0.00000 -0.00569 -0.00564 -2.42250 D169 0.73357 0.00005 0.00000 -0.00444 -0.00436 0.72920 D170 -1.50512 -0.00002 0.00000 -0.00814 -0.00820 -1.51332 D171 1.64531 0.00001 0.00000 -0.00688 -0.00692 1.63839 D172 -2.34518 -0.00003 0.00000 -0.00572 -0.00576 -2.35094 D173 0.80525 0.00000 0.00000 -0.00446 -0.00449 0.80076 D174 0.01112 -0.00001 0.00000 -0.00361 -0.00363 0.00748 D175 -3.12164 0.00002 0.00000 -0.00235 -0.00236 -3.12400 D176 2.69916 -0.00005 0.00000 -0.00758 -0.00760 2.69156 D177 -0.43359 -0.00002 0.00000 -0.00633 -0.00633 -0.43992 D178 -0.01141 -0.00002 0.00000 0.00119 0.00123 -0.01018 D179 3.12320 -0.00005 0.00000 0.00018 0.00021 3.12341 D180 0.00750 0.00004 0.00000 0.00155 0.00150 0.00900 D181 -3.12538 0.00003 0.00000 0.00145 0.00137 -3.12401 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.090146 0.001800 NO RMS Displacement 0.012638 0.001200 NO Predicted change in Energy=-9.511108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397423 -0.782226 -0.501836 2 6 0 1.289059 -1.370063 0.303085 3 6 0 1.311885 1.343933 0.307279 4 6 0 2.418445 0.740270 -0.488239 5 1 0 3.366108 -1.167944 -0.076789 6 1 0 2.344874 -1.154963 -1.559420 7 1 0 3.387995 1.090007 -0.034598 8 1 0 2.398150 1.133182 -1.539256 9 6 0 0.826344 -0.709367 1.438941 10 1 0 0.318317 -1.262913 2.243327 11 6 0 0.835799 0.687962 1.440454 12 1 0 0.332852 1.246660 2.244421 13 1 0 1.170590 2.431938 0.200306 14 1 0 1.131967 -2.455967 0.196146 15 6 0 -0.275299 -0.703896 -1.032259 16 1 0 0.140908 -1.356714 -1.803664 17 6 0 -0.257154 0.704332 -1.036979 18 1 0 0.180396 1.340826 -1.810132 19 6 0 -1.448395 1.158139 -0.267416 20 6 0 -1.476626 -1.121247 -0.257328 21 8 0 -2.154166 0.028987 0.193466 22 8 0 -1.920506 2.245442 0.023929 23 8 0 -1.975110 -2.193887 0.044110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490610 0.000000 3 C 2.520637 2.714095 0.000000 4 C 1.522703 2.520954 1.490547 0.000000 5 H 1.125964 2.121152 3.267547 2.169940 0.000000 6 H 1.122577 2.151730 3.285744 2.178245 1.800356 7 H 2.169056 3.251385 2.119337 1.126114 2.258452 8 H 2.178309 3.300081 2.152691 1.122243 2.893256 9 C 2.498042 1.393123 2.394253 2.889681 2.993014 10 H 3.477019 2.172179 3.395749 3.985566 3.831578 11 C 2.893546 2.394685 1.393212 2.495468 3.485523 12 H 3.990082 3.395637 2.172668 3.474702 4.518735 13 H 3.511264 3.805234 1.102344 2.212007 4.225663 14 H 2.211326 1.102407 3.805780 3.512740 2.593238 15 C 2.725973 2.161976 2.916697 3.104486 3.793166 16 H 2.667706 2.399338 3.622260 3.363758 3.663284 17 C 3.089176 2.913702 2.162869 2.731526 4.189917 18 H 3.336795 3.611612 2.400773 2.667758 4.409894 19 C 4.313964 3.769739 2.825587 3.895617 5.350368 20 C 3.896533 2.832840 3.764530 4.323209 4.846322 21 O 4.675304 3.718219 3.708847 4.677543 5.655006 22 O 5.299784 4.842634 3.367693 4.621077 6.293618 23 O 4.627081 3.376470 4.836296 5.309990 5.440200 6 7 8 9 10 6 H 0.000000 7 H 2.907418 0.000000 8 H 2.288854 1.801570 0.000000 9 C 3.390378 3.459931 3.838648 0.000000 10 H 4.310392 4.488664 4.937096 1.100701 0.000000 11 C 3.830526 2.975083 3.393793 1.397362 2.172167 12 H 4.928005 3.814756 4.312139 2.172182 2.509616 13 H 4.164306 2.602469 2.493943 3.394189 4.307230 14 H 2.499153 4.209138 4.182921 2.165308 2.505266 15 C 2.710474 4.199183 3.283174 2.705638 3.375551 16 H 2.226618 4.433917 3.371148 3.376888 4.051964 17 C 3.240443 3.800082 2.736208 3.050031 3.868026 18 H 3.313124 3.674796 2.243864 3.895769 4.819649 19 C 4.626944 4.842470 4.051433 3.402010 3.909808 20 C 4.037381 5.348251 4.662582 2.889748 3.081422 21 O 4.971489 5.647417 4.994512 3.313580 3.461807 22 O 5.680072 5.433106 4.725617 4.275317 4.716631 23 O 4.723657 6.289121 5.718552 3.463740 3.311053 11 12 13 14 15 11 C 0.000000 12 H 1.100664 0.000000 13 H 2.165988 2.507009 0.000000 14 H 3.394158 4.306212 4.888059 0.000000 15 C 3.047313 3.861495 3.666506 2.561079 0.000000 16 H 3.897163 4.816782 4.407951 2.487930 1.092916 17 C 2.707856 3.377841 2.560068 3.665752 1.408353 18 H 3.379659 4.058511 2.492564 4.398440 2.234644 19 C 2.890576 3.080584 2.949646 4.464854 2.329874 20 C 3.391608 3.891007 4.454470 2.965109 1.489257 21 O 3.305922 3.445925 4.102222 4.119911 2.360012 22 O 3.468358 3.317495 3.101736 5.608074 3.538479 23 O 4.260990 4.690993 5.596256 3.121814 2.503597 16 17 18 19 20 16 H 0.000000 17 C 2.234764 0.000000 18 H 2.697837 1.092859 0.000000 19 C 3.348198 1.489035 2.250847 0.000000 20 C 2.250115 2.329744 3.349437 2.279583 0.000000 21 O 3.343061 2.359817 3.344474 1.409081 1.409011 22 O 4.534870 2.503455 2.931876 1.220654 3.407451 23 O 2.931323 3.538332 4.536366 3.407426 1.220618 21 22 23 21 O 0.000000 22 O 2.235176 0.000000 23 O 2.235069 4.439710 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399597 -0.756271 -0.524049 2 6 0 1.305739 -1.358938 0.289699 3 6 0 1.299232 1.355114 0.303515 4 6 0 2.404275 0.766307 -0.505137 5 1 0 3.376588 -1.132943 -0.110044 6 1 0 2.340546 -1.125831 -1.582406 7 1 0 3.374458 1.124951 -0.059879 8 1 0 2.369254 1.162672 -1.554468 9 6 0 0.847245 -0.707309 1.432483 10 1 0 0.353282 -1.269168 2.239860 11 6 0 0.841592 0.690026 1.438973 12 1 0 0.340667 1.240396 2.249916 13 1 0 1.145111 2.441891 0.201899 14 1 0 1.159349 -2.446101 0.180385 15 6 0 -0.278970 -0.705099 -1.027620 16 1 0 0.136567 -1.350639 -1.805484 17 6 0 -0.276114 0.703251 -1.027410 18 1 0 0.146793 1.347177 -1.802555 19 6 0 -1.464467 1.141385 -0.244415 20 6 0 -1.467926 -1.138195 -0.242319 21 8 0 -2.153347 0.003020 0.219351 22 8 0 -1.945390 2.222464 0.055547 23 8 0 -1.951742 -2.217239 0.060159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576693 0.8586201 0.6512452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6551707741 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514983307845E-01 A.U. after 14 cycles Convg = 0.4661D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087018 -0.000236118 -0.000074408 2 6 0.000000128 -0.000029076 0.000023240 3 6 -0.000008303 0.000007887 0.000071474 4 6 -0.000093320 0.000072337 0.000111407 5 1 0.000047844 0.000016762 0.000094528 6 1 0.000000260 -0.000009087 0.000030433 7 1 0.000095507 0.000114598 -0.000102324 8 1 -0.000082060 0.000024101 -0.000009755 9 6 0.000017850 0.000120290 -0.000036142 10 1 0.000002656 0.000054310 -0.000031653 11 6 0.000010429 -0.000109215 -0.000083211 12 1 0.000018180 -0.000041164 -0.000029549 13 1 0.000017420 -0.000004921 0.000002147 14 1 0.000006739 0.000007993 -0.000033347 15 6 0.000034100 -0.000125167 -0.000000334 16 1 0.000049346 -0.000019558 -0.000006520 17 6 0.000159206 0.000161122 0.000060083 18 1 0.000027939 0.000001976 -0.000009107 19 6 -0.000114076 -0.000009670 0.000039662 20 6 -0.000139721 0.000021968 -0.000029711 21 8 -0.000070213 0.000015887 0.000038221 22 8 0.000055567 -0.000191165 -0.000017919 23 8 0.000051541 0.000155909 -0.000007215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236118 RMS 0.000074465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196050 RMS 0.000027814 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 3 4 5 6 7 8 9 10 12 13 14 15 19 20 21 22 23 24 25 26 27 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03256 0.00034 0.00303 0.00463 0.00577 Eigenvalues --- 0.00744 0.00984 0.01158 0.01396 0.01728 Eigenvalues --- 0.01867 0.02245 0.02556 0.02701 0.02781 Eigenvalues --- 0.03000 0.03130 0.03656 0.03882 0.04081 Eigenvalues --- 0.04257 0.04548 0.04966 0.05641 0.06302 Eigenvalues --- 0.06471 0.07144 0.07761 0.07914 0.09098 Eigenvalues --- 0.09160 0.09408 0.09557 0.10593 0.11731 Eigenvalues --- 0.13329 0.13767 0.16163 0.18789 0.21767 Eigenvalues --- 0.22631 0.24839 0.24996 0.25592 0.26259 Eigenvalues --- 0.26499 0.27241 0.27929 0.28134 0.30882 Eigenvalues --- 0.30950 0.31240 0.32674 0.33576 0.33665 Eigenvalues --- 0.34642 0.36005 0.38235 0.42818 0.48358 Eigenvalues --- 0.57195 0.95592 1.01974 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34816 -0.32324 -0.25073 -0.22047 -0.16131 R18 R10 R5 D41 D1 1 -0.15691 -0.13723 -0.13670 0.13585 -0.13340 RFO step: Lambda0=2.656465325D-12 Lambda=-1.72584509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701795 RMS(Int)= 0.00007574 Iteration 2 RMS(Cart)= 0.00005660 RMS(Int)= 0.00003517 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00003 0.00000 -0.00021 -0.00019 2.81666 R2 2.87749 0.00019 0.00000 0.00191 0.00197 2.87946 R3 2.12776 0.00007 0.00000 0.00065 0.00065 2.12841 R4 2.12136 -0.00001 0.00000 -0.00010 0.00001 2.12137 R5 5.15134 0.00000 0.00000 0.00456 0.00452 5.15586 R6 5.04123 -0.00001 0.00000 -0.00347 -0.00350 5.03773 R7 2.63262 -0.00001 0.00000 -0.00025 -0.00025 2.63237 R8 2.08325 0.00000 0.00000 -0.00006 -0.00005 2.08320 R9 4.08554 0.00000 0.00000 0.00010 0.00010 4.08565 R10 4.53409 0.00000 0.00000 -0.00124 -0.00121 4.53288 R11 2.81673 -0.00002 0.00000 -0.00006 -0.00003 2.81670 R12 2.63279 -0.00004 0.00000 -0.00063 -0.00062 2.63217 R13 2.08313 -0.00001 0.00000 0.00003 0.00003 2.08316 R14 4.08723 0.00000 0.00000 -0.00089 -0.00087 4.08636 R15 4.53680 0.00000 0.00000 -0.00344 -0.00342 4.53339 R16 2.12805 0.00008 0.00000 0.00031 0.00031 2.12836 R17 2.12073 0.00001 0.00000 0.00069 0.00075 2.12149 R18 5.16184 -0.00001 0.00000 -0.01020 -0.01024 5.15160 R19 5.04133 -0.00003 0.00000 -0.00811 -0.00814 5.03319 R20 5.12205 0.00000 0.00000 0.02740 0.02735 5.14941 R21 5.17068 -0.00002 0.00000 -0.03796 -0.03802 5.13266 R22 2.08002 -0.00005 0.00000 -0.00037 -0.00037 2.07965 R23 2.64063 -0.00011 0.00000 -0.00084 -0.00084 2.63979 R24 5.11291 -0.00003 0.00000 0.00058 0.00061 5.11352 R25 2.07995 -0.00005 0.00000 -0.00028 -0.00028 2.07967 R26 5.11711 -0.00004 0.00000 -0.00254 -0.00250 5.11460 R27 4.83783 0.00000 0.00000 0.00198 0.00200 4.83983 R28 4.83974 0.00000 0.00000 -0.00131 -0.00132 4.83842 R29 2.06531 0.00003 0.00000 0.00020 0.00021 2.06552 R30 2.66140 0.00004 0.00000 0.00028 0.00020 2.66160 R31 2.81429 0.00006 0.00000 0.00041 0.00041 2.81469 R32 2.06521 0.00002 0.00000 0.00024 0.00025 2.06546 R33 2.81387 0.00006 0.00000 0.00072 0.00072 2.81459 R34 2.66278 -0.00005 0.00000 -0.00029 -0.00027 2.66250 R35 2.30670 -0.00020 0.00000 -0.00044 -0.00044 2.30626 R36 2.66264 -0.00004 0.00000 -0.00018 -0.00016 2.66248 R37 2.30663 -0.00016 0.00000 -0.00030 -0.00030 2.30633 A1 1.98204 -0.00002 0.00000 -0.00021 -0.00031 1.98173 A2 1.87629 0.00001 0.00000 -0.00175 -0.00165 1.87463 A3 1.92089 0.00000 0.00000 0.00063 0.00060 1.92149 A4 1.90421 0.00000 0.00000 -0.00054 -0.00051 1.90370 A5 1.91883 0.00002 0.00000 0.00041 0.00048 1.91931 A6 1.55734 -0.00001 0.00000 -0.00964 -0.00967 1.54767 A7 1.80427 0.00000 0.00000 -0.01395 -0.01398 1.79029 A8 1.85685 0.00000 0.00000 0.00153 0.00145 1.85830 A9 2.75662 0.00001 0.00000 0.00306 0.00285 2.75947 A10 2.56469 0.00001 0.00000 0.01556 0.01554 2.58023 A11 0.96327 -0.00001 0.00000 0.00882 0.00889 0.97215 A12 2.09464 -0.00002 0.00000 -0.00197 -0.00196 2.09269 A13 2.02866 -0.00001 0.00000 0.00049 0.00048 2.02914 A14 2.09314 0.00003 0.00000 0.00086 0.00086 2.09400 A15 2.15835 0.00000 0.00000 0.00093 0.00092 2.15927 A16 1.42237 -0.00001 0.00000 0.00186 0.00185 1.42422 A17 2.09104 0.00000 0.00000 0.00275 0.00276 2.09380 A18 2.02984 -0.00002 0.00000 -0.00077 -0.00077 2.02907 A19 2.09421 0.00002 0.00000 -0.00069 -0.00069 2.09352 A20 2.15999 0.00000 0.00000 -0.00054 -0.00055 2.15944 A21 1.42557 0.00000 0.00000 -0.00104 -0.00104 1.42453 A22 1.98172 -0.00003 0.00000 0.00012 0.00000 1.98172 A23 1.90288 0.00001 0.00000 0.00100 0.00099 1.90387 A24 1.91926 0.00002 0.00000 -0.00006 0.00001 1.91927 A25 1.54232 -0.00002 0.00000 0.00936 0.00933 1.55165 A26 1.78143 0.00000 0.00000 0.01434 0.01431 1.79574 A27 1.87381 0.00001 0.00000 0.00166 0.00178 1.87559 A28 1.92263 -0.00001 0.00000 -0.00177 -0.00178 1.92085 A29 1.85887 -0.00001 0.00000 -0.00094 -0.00100 1.85787 A30 2.76076 0.00001 0.00000 -0.00131 -0.00155 2.75921 A31 2.59056 -0.00001 0.00000 -0.01675 -0.01676 2.57380 A32 0.97877 -0.00001 0.00000 -0.01248 -0.01240 0.96636 A33 2.10672 -0.00001 0.00000 0.00032 0.00033 2.10705 A34 2.06335 0.00004 0.00000 0.00003 0.00000 2.06335 A35 2.10044 -0.00003 0.00000 -0.00041 -0.00039 2.10005 A36 2.07209 -0.00001 0.00000 -0.00083 -0.00082 2.07127 A37 1.57252 0.00002 0.00000 0.00071 0.00069 1.57321 A38 2.06264 0.00004 0.00000 0.00095 0.00093 2.06358 A39 2.10744 -0.00001 0.00000 -0.00061 -0.00061 2.10684 A40 2.10051 -0.00003 0.00000 -0.00049 -0.00047 2.10004 A41 1.57312 0.00001 0.00000 -0.00046 -0.00047 1.57265 A42 2.07234 0.00000 0.00000 -0.00023 -0.00022 2.07212 A43 0.95576 -0.00001 0.00000 -0.00120 -0.00119 0.95457 A44 0.86093 -0.00001 0.00000 -0.00030 -0.00029 0.86064 A45 1.58755 0.00001 0.00000 0.00496 0.00493 1.59248 A46 2.32075 0.00002 0.00000 -0.00224 -0.00223 2.31851 A47 0.88844 -0.00001 0.00000 -0.00415 -0.00413 0.88431 A48 1.87638 0.00000 0.00000 0.00166 0.00164 1.87802 A49 1.74766 0.00003 0.00000 -0.00194 -0.00193 1.74573 A50 1.35277 -0.00001 0.00000 -0.00351 -0.00351 1.34927 A51 0.98635 -0.00002 0.00000 -0.00480 -0.00478 0.98158 A52 0.92126 0.00000 0.00000 -0.00495 -0.00488 0.91638 A53 1.72470 0.00002 0.00000 0.01019 0.01014 1.73484 A54 2.55776 0.00002 0.00000 -0.00969 -0.00968 2.54807 A55 0.84571 0.00001 0.00000 0.00020 0.00020 0.84592 A56 2.08105 -0.00001 0.00000 -0.00043 -0.00045 2.08061 A57 1.57063 -0.00002 0.00000 -0.00184 -0.00184 1.56879 A58 1.42288 0.00002 0.00000 0.00150 0.00153 1.42441 A59 1.28768 -0.00001 0.00000 0.00182 0.00183 1.28951 A60 2.31663 -0.00001 0.00000 0.00180 0.00176 2.31839 A61 1.57274 0.00004 0.00000 -0.00457 -0.00456 1.56818 A62 2.20185 0.00003 0.00000 0.00002 0.00001 2.20186 A63 2.10258 0.00001 0.00000 0.00073 0.00070 2.10329 A64 1.86748 -0.00004 0.00000 -0.00024 -0.00021 1.86727 A65 0.88117 0.00000 0.00000 0.00554 0.00555 0.88671 A66 1.87859 0.00001 0.00000 -0.00135 -0.00137 1.87722 A67 1.74064 0.00002 0.00000 0.00542 0.00544 1.74607 A68 0.95320 -0.00001 0.00000 0.00199 0.00200 0.95520 A69 0.86025 -0.00001 0.00000 0.00071 0.00071 0.86096 A70 1.59590 0.00002 0.00000 -0.00449 -0.00452 1.59138 A71 2.31284 0.00002 0.00000 0.00665 0.00667 2.31951 A72 1.34612 0.00000 0.00000 0.00507 0.00507 1.35118 A73 0.97851 -0.00001 0.00000 0.00553 0.00555 0.98406 A74 1.74146 0.00003 0.00000 -0.00901 -0.00908 1.73238 A75 0.91514 -0.00001 0.00000 0.00074 0.00083 0.91596 A76 2.53828 0.00002 0.00000 0.01284 0.01288 2.55116 A77 0.84572 0.00000 0.00000 -0.00019 -0.00019 0.84552 A78 1.56689 -0.00001 0.00000 0.00166 0.00165 1.56854 A79 2.08195 -0.00001 0.00000 -0.00161 -0.00163 2.08032 A80 1.42215 0.00002 0.00000 0.00227 0.00230 1.42446 A81 2.31901 0.00000 0.00000 -0.00156 -0.00160 2.31741 A82 1.29283 -0.00001 0.00000 -0.00342 -0.00342 1.28941 A83 1.56151 0.00003 0.00000 0.00727 0.00729 1.56880 A84 2.20172 0.00002 0.00000 0.00020 0.00020 2.20192 A85 1.86785 -0.00005 0.00000 -0.00052 -0.00051 1.86734 A86 2.10416 0.00002 0.00000 -0.00070 -0.00071 2.10344 A87 1.90236 0.00008 0.00000 0.00076 0.00074 1.90310 A88 2.35215 0.00000 0.00000 -0.00004 -0.00003 2.35213 A89 2.02863 -0.00008 0.00000 -0.00072 -0.00071 2.02792 A90 1.90244 0.00007 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-0.80826 D53 -0.59057 0.00000 0.00000 0.00345 0.00348 -0.58709 D54 2.72026 0.00000 0.00000 0.00448 0.00451 2.72477 D55 2.95322 0.00000 0.00000 -0.00003 -0.00003 2.95319 D56 -0.01913 0.00000 0.00000 0.00100 0.00100 -0.01814 D57 1.19661 -0.00002 0.00000 0.00236 0.00236 1.19896 D58 -1.77575 -0.00001 0.00000 0.00339 0.00338 -1.77236 D59 1.56001 -0.00003 0.00000 -0.00861 -0.00862 1.55139 D60 2.65058 -0.00002 0.00000 -0.01031 -0.01033 2.64025 D61 0.01185 0.00000 0.00000 -0.01392 -0.01393 -0.00208 D62 2.01637 -0.00004 0.00000 -0.01625 -0.01629 2.00008 D63 -0.94866 -0.00003 0.00000 -0.04768 -0.04765 -0.99631 D64 0.14191 -0.00002 0.00000 -0.04938 -0.04936 0.09255 D65 -2.49682 -0.00001 0.00000 -0.05299 -0.05295 -2.54978 D66 -0.49230 -0.00005 0.00000 -0.05533 -0.05532 -0.54762 D67 0.96327 -0.00001 0.00000 0.00530 0.00530 0.96857 D68 -0.00375 0.00000 0.00000 0.00492 0.00492 0.00117 D69 2.96930 0.00000 0.00000 0.00388 0.00388 2.97318 D70 0.80594 0.00001 0.00000 0.00467 0.00467 0.81060 D71 -2.97614 0.00000 0.00000 0.00528 0.00528 -2.97086 D72 -0.00309 0.00000 0.00000 0.00424 0.00425 0.00116 D73 -2.16646 0.00001 0.00000 0.00504 0.00504 -2.16142 D74 -0.81353 -0.00001 0.00000 0.00461 0.00462 -0.80892 D75 2.15952 -0.00001 0.00000 0.00357 0.00358 2.16310 D76 -0.00385 0.00000 0.00000 0.00436 0.00437 0.00052 D77 -2.49846 0.00000 0.00000 -0.00135 -0.00135 -2.49981 D78 -2.36138 0.00000 0.00000 0.00225 0.00223 -2.35915 D79 -1.38346 -0.00001 0.00000 -0.00106 -0.00105 -1.38451 D80 -1.77673 -0.00002 0.00000 -0.01033 -0.01033 -1.78706 D81 2.19330 -0.00003 0.00000 -0.00873 -0.00872 2.18459 D82 0.32242 0.00001 0.00000 -0.00871 -0.00872 0.31370 D83 1.59882 0.00003 0.00000 -0.00101 -0.00102 1.59779 D84 1.73589 0.00002 0.00000 0.00259 0.00255 1.73844 D85 2.71382 0.00002 0.00000 -0.00072 -0.00073 2.71309 D86 2.32054 0.00001 0.00000 -0.00999 -0.01000 2.31054 D87 0.00739 0.00000 0.00000 -0.00840 -0.00840 -0.00100 D88 -1.86349 0.00004 0.00000 -0.00838 -0.00840 -1.87189 D89 -1.59698 -0.00003 0.00000 -0.00164 -0.00163 -1.59861 D90 -1.73943 -0.00003 0.00000 0.00148 0.00152 -1.73791 D91 -2.71268 -0.00002 0.00000 -0.00142 -0.00140 -2.71409 D92 0.00739 0.00000 0.00000 -0.00839 -0.00839 -0.00100 D93 -2.30322 -0.00002 0.00000 -0.00907 -0.00906 -2.31228 D94 1.87926 -0.00005 0.00000 -0.00929 -0.00928 1.86999 D95 2.49970 0.00000 0.00000 -0.00065 -0.00065 2.49905 D96 2.35726 0.00000 0.00000 0.00247 0.00250 2.35976 D97 1.38400 0.00001 0.00000 -0.00043 -0.00043 1.38357 D98 -2.17911 0.00003 0.00000 -0.00740 -0.00741 -2.18653 D99 1.79346 0.00001 0.00000 -0.00808 -0.00808 1.78538 D100 -0.30724 -0.00002 0.00000 -0.00830 -0.00830 -0.31554 D101 -0.51605 0.00000 0.00000 0.00804 0.00804 -0.50801 D102 -0.00662 0.00000 0.00000 0.00777 0.00778 0.00116 D103 0.38258 0.00000 0.00000 0.01147 0.01145 0.39403 D104 -0.95947 0.00001 0.00000 0.00563 0.00564 -0.95383 D105 -0.52842 -0.00001 0.00000 0.01203 0.01203 -0.51639 D106 1.25853 0.00000 0.00000 0.00507 0.00506 1.26359 D107 -2.37355 -0.00001 0.00000 0.00271 0.00269 -2.37086 D108 -0.00873 0.00000 0.00000 0.00936 0.00936 0.00063 D109 0.50070 0.00000 0.00000 0.00909 0.00910 0.50980 D110 0.88990 0.00000 0.00000 0.01279 0.01276 0.90266 D111 -0.45215 0.00001 0.00000 0.00695 0.00696 -0.44519 D112 -0.02110 -0.00001 0.00000 0.01335 0.01335 -0.00775 D113 1.76585 0.00000 0.00000 0.00639 0.00638 1.77222 D114 -1.86623 -0.00001 0.00000 0.00402 0.00401 -1.86222 D115 -0.91049 0.00000 0.00000 0.01095 0.01097 -0.89952 D116 -0.40106 0.00001 0.00000 0.01068 0.01071 -0.39036 D117 -0.01186 0.00001 0.00000 0.01438 0.01437 0.00251 D118 -1.35391 0.00002 0.00000 0.00854 0.00857 -1.34534 D119 -0.92286 0.00000 0.00000 0.01494 0.01496 -0.90790 D120 0.86409 0.00001 0.00000 0.00798 0.00798 0.87207 D121 -2.76799 0.00000 0.00000 0.00562 0.00562 -2.76237 D122 0.43961 -0.00001 0.00000 0.00674 0.00673 0.44634 D123 0.94904 -0.00001 0.00000 0.00648 0.00647 0.95551 D124 1.33824 -0.00001 0.00000 0.01017 0.01014 1.34837 D125 -0.00382 0.00000 0.00000 0.00433 0.00433 0.00052 D126 0.42724 -0.00002 0.00000 0.01074 0.01072 0.43796 D127 2.21418 -0.00001 0.00000 0.00377 0.00375 2.21793 D128 -1.41789 -0.00002 0.00000 0.00141 0.00138 -1.41651 D129 -0.00439 0.00000 0.00000 0.01372 0.01373 0.00934 D130 0.50504 0.00001 0.00000 0.01346 0.01346 0.51850 D131 0.89424 0.00001 0.00000 0.01715 0.01713 0.91137 D132 -0.44781 0.00002 0.00000 0.01131 0.01133 -0.43648 D133 -0.01676 0.00000 0.00000 0.01772 0.01772 0.00096 D134 1.77019 0.00001 0.00000 0.01075 0.01074 1.78093 D135 -1.86189 0.00000 0.00000 0.00839 0.00838 -1.85351 D136 -1.78068 0.00000 0.00000 0.00900 0.00902 -1.77166 D137 -1.27125 0.00001 0.00000 0.00874 0.00875 -1.26249 D138 -0.88205 0.00001 0.00000 0.01243 0.01242 -0.86962 D139 -2.22410 0.00002 0.00000 0.00659 0.00662 -2.21748 D140 -1.79305 0.00000 0.00000 0.01300 0.01301 -1.78004 D141 -0.00610 0.00001 0.00000 0.00604 0.00603 -0.00007 D142 2.64501 0.00000 0.00000 0.00367 0.00367 2.64868 D143 1.85562 0.00001 0.00000 0.00776 0.00778 1.86340 D144 2.36505 0.00001 0.00000 0.00749 0.00751 2.37256 D145 2.75425 0.00001 0.00000 0.01119 0.01118 2.76543 D146 1.41220 0.00002 0.00000 0.00535 0.00538 1.41757 D147 1.84325 0.00000 0.00000 0.01175 0.01177 1.85502 D148 -2.65299 0.00001 0.00000 0.00479 0.00479 -2.64820 D149 -0.00188 0.00000 0.00000 0.00242 0.00243 0.00055 D150 1.88032 -0.00002 0.00000 0.00425 0.00425 1.88458 D151 -1.27211 -0.00001 0.00000 0.00482 0.00483 -1.26727 D152 1.95004 -0.00001 0.00000 -0.00058 -0.00058 1.94946 D153 -1.20239 0.00000 0.00000 -0.00001 0.00000 -1.20239 D154 2.41990 -0.00001 0.00000 0.00558 0.00545 2.42536 D155 -0.73253 0.00000 0.00000 0.00615 0.00604 -0.72649 D156 1.52075 -0.00001 0.00000 -0.00298 -0.00297 1.51777 D157 -1.63169 0.00000 0.00000 -0.00241 -0.00239 -1.63408 D158 2.35624 0.00000 0.00000 -0.00164 -0.00165 2.35459 D159 -0.79619 0.00001 0.00000 -0.00107 -0.00107 -0.79726 D160 -2.68500 0.00000 0.00000 -0.00248 -0.00248 -2.68748 D161 0.44575 0.00001 0.00000 -0.00191 -0.00189 0.44386 D162 -0.00431 0.00000 0.00000 -0.00154 -0.00153 -0.00584 D163 3.12644 0.00001 0.00000 -0.00097 -0.00095 3.12549 D164 -1.94658 0.00000 0.00000 -0.00308 -0.00309 -1.94967 D165 1.20513 0.00000 0.00000 -0.00310 -0.00310 1.20202 D166 -1.88511 0.00001 0.00000 0.00054 0.00056 -1.88455 D167 1.26660 0.00001 0.00000 0.00052 0.00054 1.26714 D168 -2.42250 -0.00001 0.00000 -0.00377 -0.00375 -2.42625 D169 0.72920 0.00000 0.00000 -0.00379 -0.00377 0.72544 D170 -1.51332 -0.00001 0.00000 -0.00511 -0.00512 -1.51844 D171 1.63839 -0.00001 0.00000 -0.00513 -0.00514 1.63325 D172 -2.35094 -0.00001 0.00000 -0.00379 -0.00380 -2.35474 D173 0.80076 0.00000 0.00000 -0.00381 -0.00381 0.79695 D174 0.00748 0.00000 0.00000 -0.00256 -0.00257 0.00491 D175 -3.12400 0.00000 0.00000 -0.00258 -0.00259 -3.12658 D176 2.69156 -0.00001 0.00000 -0.00446 -0.00447 2.68709 D177 -0.43992 -0.00001 0.00000 -0.00448 -0.00449 -0.44440 D178 -0.01018 0.00000 0.00000 0.00159 0.00160 -0.00857 D179 3.12341 0.00000 0.00000 0.00160 0.00162 3.12503 D180 0.00900 0.00000 0.00000 -0.00007 -0.00009 0.00891 D181 -3.12401 -0.00001 0.00000 -0.00052 -0.00055 -3.12456 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.051101 0.001800 NO RMS Displacement 0.007020 0.001200 NO Predicted change in Energy=-8.816596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400397 -0.786420 -0.494848 2 6 0 1.286172 -1.370612 0.304430 3 6 0 1.316121 1.343794 0.307965 4 6 0 2.414832 0.737254 -0.496167 5 1 0 3.365550 -1.163266 -0.053216 6 1 0 2.361391 -1.170342 -1.549018 7 1 0 3.389780 1.096645 -0.061639 8 1 0 2.376567 1.120059 -1.550833 9 6 0 0.823943 -0.708121 1.439276 10 1 0 0.311022 -1.259003 2.242115 11 6 0 0.840084 0.688699 1.441262 12 1 0 0.340925 1.248987 2.246278 13 1 0 1.178998 2.432574 0.203331 14 1 0 1.124924 -2.455742 0.196111 15 6 0 -0.272613 -0.698474 -1.034523 16 1 0 0.148621 -1.346689 -1.807239 17 6 0 -0.257861 0.709907 -1.032476 18 1 0 0.176901 1.351431 -1.803232 19 6 0 -1.451272 1.156537 -0.261340 20 6 0 -1.475629 -1.122170 -0.265265 21 8 0 -2.156668 0.023804 0.190802 22 8 0 -1.925353 2.240832 0.036958 23 8 0 -1.972978 -2.197195 0.028817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490510 0.000000 3 C 2.521502 2.714573 0.000000 4 C 1.523743 2.521493 1.490532 0.000000 5 H 1.126309 2.120074 3.258214 2.170724 0.000000 6 H 1.122582 2.152086 3.295733 2.179512 1.801612 7 H 2.170826 3.262902 2.120790 1.126277 2.260057 8 H 2.179527 3.291566 2.151681 1.122642 2.904224 9 C 2.496432 1.392992 2.394255 2.892400 2.982358 10 H 3.475599 2.172096 3.394954 3.988640 3.822022 11 C 2.891207 2.394190 1.392883 2.497162 3.470046 12 H 3.987240 3.395080 2.171878 3.476200 4.500555 13 H 3.513004 3.806039 1.102359 2.211492 4.216266 14 H 2.211535 1.102379 3.805987 3.512596 2.598665 15 C 2.728363 2.162031 2.914997 3.094107 3.796738 16 H 2.665852 2.398696 3.616054 3.346258 3.668634 17 C 3.097479 2.915462 2.162410 2.726108 4.194858 18 H 3.350554 3.616938 2.398965 2.663450 4.421961 19 C 4.320296 3.768312 2.831543 3.895857 5.350380 20 C 3.897308 2.830869 3.768745 4.318154 4.845994 21 O 4.679040 3.716242 3.717037 4.677558 5.653633 22 O 5.306523 4.840245 3.374208 4.624087 6.292032 23 O 4.625032 3.373613 4.840940 5.304665 5.438347 6 7 8 9 10 6 H 0.000000 7 H 2.899847 0.000000 8 H 2.290452 1.801346 0.000000 9 C 3.392241 3.477563 3.833228 0.000000 10 H 4.310982 4.509447 4.930808 1.100504 0.000000 11 C 3.835646 2.987655 3.391089 1.396915 2.171363 12 H 4.933529 3.826906 4.310280 2.171366 2.508172 13 H 4.177294 2.596628 2.496790 3.393758 4.305551 14 H 2.495311 4.220836 4.171903 2.165693 2.506143 15 C 2.724948 4.193099 3.254503 2.705959 3.375083 16 H 2.234755 4.418384 3.333817 3.376935 4.053558 17 C 3.265370 3.794388 2.716088 3.048059 3.863054 18 H 3.346037 3.663421 2.226156 3.895417 4.816346 19 C 4.648535 4.845539 4.039365 3.397888 3.899718 20 C 4.046364 5.351337 4.638932 2.892219 3.081851 21 O 4.986564 5.654892 4.978483 3.313373 3.455860 22 O 5.703298 5.437787 4.720565 4.268660 4.702440 23 O 4.725542 6.294183 5.693682 3.468358 3.315954 11 12 13 14 15 11 C 0.000000 12 H 1.100515 0.000000 13 H 2.165279 2.505370 0.000000 14 H 3.393972 4.306141 4.888620 0.000000 15 C 3.048255 3.864284 3.666458 2.560383 0.000000 16 H 3.895342 4.817210 4.403056 2.489292 1.093028 17 C 2.706532 3.376296 2.561126 3.666450 1.408460 18 H 3.377242 4.054124 2.489852 4.403485 2.234969 19 C 2.892756 3.083611 2.960153 4.460337 2.329832 20 C 3.399119 3.902576 4.461259 2.958743 1.489471 21 O 3.314552 3.458905 4.114486 4.113030 2.360672 22 O 3.468261 3.316756 3.114713 5.602440 3.538240 23 O 4.270446 4.706107 5.603585 3.113171 2.503618 16 17 18 19 20 16 H 0.000000 17 C 2.234967 0.000000 18 H 2.698272 1.092994 0.000000 19 C 3.348970 1.489415 2.250858 0.000000 20 C 2.250839 2.329823 3.348865 2.278840 0.000000 21 O 3.344364 2.360638 3.344295 1.408936 1.408924 22 O 4.535718 2.503587 2.932031 1.220423 3.406373 23 O 2.931832 3.538250 4.535540 3.406447 1.220459 21 22 23 21 O 0.000000 22 O 2.234366 0.000000 23 O 2.234461 4.438290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402716 -0.762070 -0.514227 2 6 0 1.303354 -1.357094 0.297543 3 6 0 1.303772 1.357479 0.296827 4 6 0 2.400541 0.761667 -0.517907 5 1 0 3.376489 -1.127705 -0.082199 6 1 0 2.356854 -1.148042 -1.567371 7 1 0 3.376015 1.132320 -0.094153 8 1 0 2.347063 1.142383 -1.572668 9 6 0 0.845849 -0.697894 1.436215 10 1 0 0.347397 -1.253065 2.245189 11 6 0 0.846796 0.699020 1.436005 12 1 0 0.350023 1.255105 2.245400 13 1 0 1.153710 2.444539 0.192058 14 1 0 1.152809 -2.444081 0.192496 15 6 0 -0.276599 -0.704044 -1.025956 16 1 0 0.143552 -1.348848 -1.802107 17 6 0 -0.277168 0.704416 -1.026106 18 1 0 0.142484 1.349423 -1.802310 19 6 0 -1.467229 1.139245 -0.243141 20 6 0 -1.466805 -1.139595 -0.243506 21 8 0 -2.155471 -0.000384 0.218020 22 8 0 -1.949941 2.218786 0.058541 23 8 0 -1.949309 -2.219504 0.057337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579715 0.8580229 0.6509573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6242354180 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515028455026E-01 A.U. after 12 cycles Convg = 0.7000D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079600 0.000429280 -0.000000090 2 6 0.000028525 -0.000040566 -0.000105845 3 6 0.000081588 0.000058758 -0.000176518 4 6 0.000092601 -0.000405941 0.000000365 5 1 -0.000071116 0.000079537 -0.000123008 6 1 0.000014312 0.000113395 0.000141534 7 1 -0.000105887 -0.000095170 -0.000068793 8 1 0.000072333 -0.000113988 0.000131191 9 6 -0.000037017 -0.000287429 0.000011333 10 1 -0.000013189 -0.000064164 0.000099420 11 6 -0.000044404 0.000247976 0.000066350 12 1 -0.000030709 0.000056308 0.000095066 13 1 0.000015287 0.000021489 -0.000028287 14 1 0.000002275 0.000004812 0.000004165 15 6 -0.000145687 -0.000052945 0.000028550 16 1 -0.000040513 0.000050469 0.000038159 17 6 -0.000140719 0.000017637 0.000102943 18 1 -0.000077380 -0.000022149 0.000022405 19 6 0.000132850 -0.000150749 -0.000123933 20 6 0.000130891 0.000103261 -0.000097509 21 8 0.000199872 -0.000027823 -0.000099587 22 8 -0.000083368 0.000347290 0.000045396 23 8 -0.000060145 -0.000269288 0.000036693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429280 RMS 0.000128467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435214 RMS 0.000054627 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 30 31 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03361 0.00040 0.00207 0.00458 0.00558 Eigenvalues --- 0.00732 0.00940 0.01097 0.01402 0.01726 Eigenvalues --- 0.01854 0.02234 0.02511 0.02686 0.02781 Eigenvalues --- 0.02987 0.03124 0.03620 0.03836 0.04062 Eigenvalues --- 0.04196 0.04475 0.04959 0.05608 0.06269 Eigenvalues --- 0.06466 0.07126 0.07765 0.07915 0.09119 Eigenvalues --- 0.09253 0.09333 0.09552 0.10566 0.11728 Eigenvalues --- 0.13327 0.13762 0.16136 0.18792 0.21785 Eigenvalues --- 0.22605 0.24842 0.24996 0.25606 0.26283 Eigenvalues --- 0.26499 0.27295 0.27922 0.28146 0.30882 Eigenvalues --- 0.30959 0.31239 0.32682 0.33576 0.33671 Eigenvalues --- 0.34648 0.36039 0.38232 0.42817 0.48577 Eigenvalues --- 0.57357 0.95592 1.02208 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34423 -0.32154 -0.24026 -0.21715 -0.15774 R15 R5 D41 D53 D1 1 -0.14997 -0.13582 0.13436 -0.13386 -0.13376 RFO step: Lambda0=1.014669064D-09 Lambda=-4.30278846D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127348 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81666 0.00006 0.00000 0.00001 0.00001 2.81666 R2 2.87946 -0.00044 0.00000 -0.00191 -0.00191 2.87755 R3 2.12841 -0.00014 0.00000 -0.00047 -0.00047 2.12794 R4 2.12137 -0.00011 0.00000 -0.00032 -0.00032 2.12106 R5 5.15586 0.00000 0.00000 -0.00111 -0.00111 5.15475 R6 5.03773 0.00002 0.00000 0.00044 0.00044 5.03817 R7 2.63237 0.00003 0.00000 0.00013 0.00013 2.63250 R8 2.08320 -0.00001 0.00000 -0.00002 -0.00002 2.08318 R9 4.08565 0.00000 0.00000 0.00095 0.00095 4.08659 R10 4.53288 -0.00002 0.00000 0.00163 0.00163 4.53450 R11 2.81670 0.00004 0.00000 -0.00001 -0.00001 2.81669 R12 2.63217 0.00009 0.00000 0.00038 0.00038 2.63255 R13 2.08316 0.00001 0.00000 0.00003 0.00003 2.08319 R14 4.08636 0.00000 0.00000 -0.00021 -0.00021 4.08615 R15 4.53339 -0.00002 0.00000 0.00100 0.00100 4.53439 R16 2.12836 -0.00015 0.00000 -0.00045 -0.00045 2.12791 R17 2.12149 -0.00011 0.00000 -0.00043 -0.00043 2.12106 R18 5.15160 0.00000 0.00000 0.00168 0.00168 5.15328 R19 5.03319 0.00003 0.00000 0.00244 0.00244 5.03563 R20 5.14941 -0.00004 0.00000 -0.00698 -0.00698 5.14243 R21 5.13266 -0.00001 0.00000 0.00605 0.00604 5.13871 R22 2.07965 0.00011 0.00000 0.00032 0.00032 2.07998 R23 2.63979 0.00025 0.00000 0.00083 0.00083 2.64062 R24 5.11352 0.00005 0.00000 0.00078 0.00078 5.11430 R25 2.07967 0.00011 0.00000 0.00031 0.00031 2.07998 R26 5.11460 0.00006 0.00000 0.00033 0.00033 5.11493 R27 4.83983 0.00000 0.00000 -0.00037 -0.00037 4.83946 R28 4.83842 0.00000 0.00000 0.00129 0.00130 4.83972 R29 2.06552 -0.00006 0.00000 -0.00021 -0.00021 2.06531 R30 2.66160 0.00001 0.00000 0.00009 0.00008 2.66169 R31 2.81469 -0.00018 0.00000 -0.00054 -0.00054 2.81416 R32 2.06546 -0.00005 0.00000 -0.00015 -0.00015 2.06531 R33 2.81459 -0.00016 0.00000 -0.00045 -0.00045 2.81413 R34 2.66250 0.00004 0.00000 0.00011 0.00011 2.66262 R35 2.30626 0.00035 0.00000 0.00037 0.00037 2.30663 R36 2.66248 0.00002 0.00000 0.00010 0.00010 2.66258 R37 2.30633 0.00027 0.00000 0.00028 0.00028 2.30661 A1 1.98173 0.00008 0.00000 0.00040 0.00040 1.98213 A2 1.87463 0.00001 0.00000 0.00100 0.00101 1.87564 A3 1.92149 -0.00001 0.00000 -0.00019 -0.00019 1.92130 A4 1.90370 -0.00005 0.00000 0.00036 0.00035 1.90405 A5 1.91931 -0.00004 0.00000 -0.00071 -0.00071 1.91860 A6 1.54767 0.00005 0.00000 0.00185 0.00185 1.54952 A7 1.79029 0.00002 0.00000 0.00240 0.00240 1.79269 A8 1.85830 0.00001 0.00000 -0.00089 -0.00089 1.85741 A9 2.75947 0.00001 0.00000 0.00023 0.00021 2.75968 A10 2.58023 0.00002 0.00000 -0.00327 -0.00327 2.57696 A11 0.97215 0.00001 0.00000 -0.00244 -0.00243 0.96972 A12 2.09269 0.00000 0.00000 0.00043 0.00043 2.09312 A13 2.02914 0.00005 0.00000 0.00001 0.00001 2.02914 A14 2.09400 -0.00005 0.00000 -0.00018 -0.00018 2.09382 A15 2.15927 0.00000 0.00000 -0.00034 -0.00034 2.15893 A16 1.42422 0.00002 0.00000 0.00005 0.00005 1.42427 A17 2.09380 -0.00001 0.00000 -0.00057 -0.00057 2.09324 A18 2.02907 0.00005 0.00000 0.00014 0.00014 2.02921 A19 2.09352 -0.00004 0.00000 0.00010 0.00009 2.09361 A20 2.15944 -0.00001 0.00000 0.00003 0.00003 2.15948 A21 1.42453 0.00001 0.00000 0.00026 0.00026 1.42478 A22 1.98172 0.00008 0.00000 0.00031 0.00030 1.98203 A23 1.90387 -0.00004 0.00000 0.00004 0.00005 1.90392 A24 1.91927 -0.00005 0.00000 -0.00059 -0.00059 1.91868 A25 1.55165 0.00004 0.00000 -0.00146 -0.00146 1.55019 A26 1.79574 0.00002 0.00000 -0.00242 -0.00242 1.79332 A27 1.87559 0.00000 0.00000 0.00014 0.00014 1.87573 A28 1.92085 0.00000 0.00000 0.00031 0.00031 1.92116 A29 1.85787 0.00001 0.00000 -0.00022 -0.00023 1.85764 A30 2.75921 0.00001 0.00000 0.00045 0.00045 2.75966 A31 2.57380 0.00001 0.00000 0.00249 0.00249 2.57630 A32 0.96636 0.00002 0.00000 0.00204 0.00204 0.96841 A33 2.10705 0.00002 0.00000 0.00008 0.00008 2.10713 A34 2.06335 -0.00007 0.00000 -0.00018 -0.00018 2.06317 A35 2.10005 0.00005 0.00000 0.00019 0.00019 2.10024 A36 2.07127 0.00002 0.00000 0.00069 0.00069 2.07196 A37 1.57321 -0.00002 0.00000 -0.00037 -0.00037 1.57285 A38 2.06358 -0.00007 0.00000 -0.00033 -0.00033 2.06324 A39 2.10684 0.00002 0.00000 0.00023 0.00023 2.10706 A40 2.10004 0.00004 0.00000 0.00021 0.00021 2.10025 A41 1.57265 -0.00002 0.00000 0.00022 0.00022 1.57287 A42 2.07212 0.00002 0.00000 0.00032 0.00032 2.07244 A43 0.95457 0.00001 0.00000 0.00019 0.00019 0.95476 A44 0.86064 0.00003 0.00000 0.00002 0.00002 0.86065 A45 1.59248 -0.00004 0.00000 -0.00093 -0.00093 1.59155 A46 2.31851 0.00000 0.00000 0.00057 0.00057 2.31908 A47 0.88431 0.00000 0.00000 0.00093 0.00092 0.88523 A48 1.87802 0.00000 0.00000 -0.00041 -0.00041 1.87761 A49 1.74573 -0.00001 0.00000 0.00043 0.00043 1.74616 A50 1.34927 -0.00001 0.00000 0.00069 0.00068 1.34995 A51 0.98158 0.00002 0.00000 0.00105 0.00105 0.98262 A52 0.91638 0.00003 0.00000 0.00087 0.00088 0.91726 A53 1.73484 -0.00007 0.00000 -0.00194 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0.00000 -0.00082 -0.00082 1.35036 A73 0.98406 0.00002 0.00000 -0.00084 -0.00084 0.98322 A74 1.73238 -0.00007 0.00000 0.00103 0.00103 1.73340 A75 0.91596 0.00004 0.00000 0.00048 0.00048 0.91644 A76 2.55116 0.00000 0.00000 -0.00163 -0.00163 2.54953 A77 0.84552 0.00000 0.00000 0.00010 0.00010 0.84562 A78 1.56854 0.00002 0.00000 -0.00005 -0.00005 1.56849 A79 2.08032 0.00001 0.00000 0.00076 0.00076 2.08108 A80 1.42446 -0.00001 0.00000 -0.00016 -0.00016 1.42429 A81 2.31741 0.00000 0.00000 0.00035 0.00034 2.31776 A82 1.28941 0.00001 0.00000 0.00087 0.00087 1.29028 A83 1.56880 -0.00002 0.00000 -0.00079 -0.00079 1.56801 A84 2.20192 -0.00004 0.00000 -0.00042 -0.00042 2.20150 A85 1.86734 0.00006 0.00000 0.00022 0.00022 1.86755 A86 2.10344 -0.00003 0.00000 -0.00007 -0.00007 2.10337 A87 1.90310 -0.00014 0.00000 -0.00051 -0.00051 1.90259 A88 2.35213 -0.00002 0.00000 -0.00007 -0.00007 2.35206 A89 2.02792 0.00016 0.00000 0.00058 0.00058 2.02850 A90 1.90310 -0.00013 0.00000 -0.00048 -0.00048 1.90262 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0.00059 0.00059 0.44445 D162 -0.00584 0.00000 0.00000 0.00007 0.00007 -0.00577 D163 3.12549 0.00000 0.00000 0.00002 0.00002 3.12551 D164 -1.94967 -0.00001 0.00000 0.00046 0.00046 -1.94920 D165 1.20202 -0.00001 0.00000 0.00042 0.00042 1.20244 D166 -1.88455 0.00000 0.00000 0.00007 0.00007 -1.88448 D167 1.26714 0.00000 0.00000 0.00002 0.00002 1.26717 D168 -2.42625 0.00003 0.00000 0.00075 0.00075 -2.42550 D169 0.72544 0.00003 0.00000 0.00070 0.00070 0.72614 D170 -1.51844 0.00000 0.00000 0.00078 0.00078 -1.51766 D171 1.63325 0.00000 0.00000 0.00074 0.00074 1.63399 D172 -2.35474 0.00000 0.00000 0.00055 0.00055 -2.35419 D173 0.79695 -0.00001 0.00000 0.00050 0.00050 0.79745 D174 0.00491 0.00001 0.00000 0.00065 0.00065 0.00556 D175 -3.12658 0.00001 0.00000 0.00060 0.00060 -3.12598 D176 2.68709 -0.00001 0.00000 0.00000 0.00000 2.68709 D177 -0.44440 -0.00001 0.00000 -0.00004 -0.00004 -0.44445 D178 -0.00857 -0.00001 0.00000 -0.00060 -0.00060 -0.00917 D179 3.12503 -0.00001 0.00000 -0.00057 -0.00057 3.12446 D180 0.00891 0.00001 0.00000 0.00034 0.00034 0.00925 D181 -3.12456 0.00001 0.00000 0.00038 0.00038 -3.12418 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010390 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-2.152739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399682 -0.785392 -0.495743 2 6 0 1.286867 -1.370538 0.304806 3 6 0 1.315434 1.343818 0.307874 4 6 0 2.415411 0.737260 -0.494500 5 1 0 3.365907 -1.164108 -0.058715 6 1 0 2.357544 -1.166673 -1.550572 7 1 0 3.389572 1.095066 -0.057520 8 1 0 2.380194 1.121141 -1.548640 9 6 0 0.824314 -0.708378 1.439798 10 1 0 0.312601 -1.259799 2.243273 11 6 0 0.839214 0.688895 1.441443 12 1 0 0.339712 1.249219 2.246446 13 1 0 1.178018 2.432525 0.202693 14 1 0 1.126499 -2.455816 0.196768 15 6 0 -0.273054 -0.699312 -1.034093 16 1 0 0.147405 -1.347822 -1.806825 17 6 0 -0.257757 0.709108 -1.032926 18 1 0 0.177094 1.349565 -1.804407 19 6 0 -1.450890 1.156920 -0.262511 20 6 0 -1.475768 -1.122317 -0.264531 21 8 0 -2.156110 0.024448 0.190747 22 8 0 -1.924716 2.241914 0.034445 23 8 0 -1.973318 -2.197230 0.030237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490514 0.000000 3 C 2.520898 2.714508 0.000000 4 C 1.522733 2.520975 1.490526 0.000000 5 H 1.126059 2.120653 3.260141 2.169919 0.000000 6 H 1.122415 2.151822 3.292777 2.177980 1.800678 7 H 2.169802 3.260652 2.120717 1.126040 2.259298 8 H 2.178036 3.292278 2.151730 1.122416 2.900667 9 C 2.496805 1.393061 2.394568 2.891879 2.985452 10 H 3.476086 2.172351 3.395624 3.988164 3.825046 11 C 2.891586 2.394495 1.393085 2.496920 3.473941 12 H 3.987821 3.395614 2.172336 3.476120 4.505082 13 H 3.512159 3.805991 1.102374 2.211593 4.217933 14 H 2.211534 1.102369 3.805950 3.512104 2.597831 15 C 2.727774 2.162533 2.915227 3.095601 3.795976 16 H 2.666086 2.399557 3.616789 3.348673 3.667204 17 C 3.095816 2.915530 2.162297 2.726999 4.193920 18 H 3.348214 3.616536 2.399495 2.664739 4.419787 19 C 4.319013 3.768979 2.830691 3.895923 5.350722 20 C 3.896934 2.831591 3.768325 4.318818 4.846227 21 O 4.677857 3.716596 3.715652 4.677229 5.653986 22 O 5.305289 4.841195 3.373412 4.623902 6.292881 23 O 4.625265 3.374554 4.840660 5.305424 5.438987 6 7 8 9 10 6 H 0.000000 7 H 2.899957 0.000000 8 H 2.287927 1.800823 0.000000 9 C 3.391628 3.474898 3.833884 0.000000 10 H 4.310884 4.506304 4.931776 1.100676 0.000000 11 C 3.834138 2.985998 3.391467 1.397354 2.172018 12 H 4.932091 3.825397 4.310759 2.172027 2.509166 13 H 4.173661 2.597590 2.496422 3.394231 4.306526 14 H 2.496108 4.218402 4.172867 2.165636 2.506206 15 C 2.721254 4.193843 3.258609 2.706369 3.376132 16 H 2.232307 4.420340 3.338830 3.377522 4.054421 17 C 3.259802 3.795179 2.719286 3.048689 3.864632 18 H 3.339199 3.665568 2.229628 3.896009 4.817764 19 C 4.643528 4.845195 4.041362 3.399079 3.902484 20 C 4.043532 5.350810 4.642249 2.892484 3.083221 21 O 4.982372 5.653533 4.980588 3.313621 3.457845 22 O 5.698113 5.437404 4.721709 4.270410 4.706007 23 O 4.724127 6.293449 5.697149 3.468471 3.316886 11 12 13 14 15 11 C 0.000000 12 H 1.100679 0.000000 13 H 2.165533 2.505972 0.000000 14 H 3.394254 4.306680 4.888616 0.000000 15 C 3.048367 3.864478 3.666559 2.561069 0.000000 16 H 3.895903 4.817739 4.403561 2.490112 1.092916 17 C 2.706705 3.376828 2.560932 3.666750 1.408504 18 H 3.377932 4.055357 2.490602 4.403066 2.234707 19 C 2.892590 3.083770 2.958841 4.461584 2.329857 20 C 3.398526 3.901943 4.460693 2.960205 1.489187 21 O 3.313260 3.457613 4.112832 4.114276 2.360076 22 O 3.468547 3.317533 3.113133 5.604010 3.538442 23 O 4.269843 4.705284 5.603150 3.115039 2.503488 16 17 18 19 20 16 H 0.000000 17 C 2.234735 0.000000 18 H 2.697552 1.092915 0.000000 19 C 3.348609 1.489174 2.250530 0.000000 20 C 2.250381 2.329828 3.348637 2.279373 0.000000 21 O 3.343591 2.360059 3.343713 1.408996 1.408976 22 O 4.535434 2.503503 2.931768 1.220617 3.407196 23 O 2.931511 3.538399 4.535410 3.407191 1.220607 21 22 23 21 O 0.000000 22 O 2.234978 0.000000 23 O 2.234956 4.439411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401837 -0.760854 -0.516107 2 6 0 1.304053 -1.357363 0.296714 3 6 0 1.303151 1.357145 0.297462 4 6 0 2.401031 0.761879 -0.516162 5 1 0 3.376729 -1.128680 -0.089142 6 1 0 2.352592 -1.143476 -1.570143 7 1 0 3.375853 1.130617 -0.089877 8 1 0 2.350397 1.144451 -1.570151 9 6 0 0.846469 -0.699290 1.436090 10 1 0 0.349382 -1.255546 2.245393 11 6 0 0.846200 0.698064 1.436538 12 1 0 0.349257 1.253620 2.246414 13 1 0 1.152798 2.444205 0.192948 14 1 0 1.154345 -2.444410 0.191201 15 6 0 -0.277269 -0.704264 -1.025946 16 1 0 0.141943 -1.348833 -1.802643 17 6 0 -0.277267 0.704240 -1.025988 18 1 0 0.142341 1.348719 -1.802544 19 6 0 -1.466907 1.139730 -0.243207 20 6 0 -1.467035 -1.139643 -0.243270 21 8 0 -2.154902 0.000057 0.218397 22 8 0 -1.949300 2.219769 0.057986 23 8 0 -1.949700 -2.219642 0.057593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576699 0.8581000 0.6509568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6191441258 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515045434715E-01 A.U. after 10 cycles Convg = 0.9446D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011301 -0.000143306 -0.000035570 2 6 -0.000042520 0.000007666 0.000029850 3 6 -0.000024917 -0.000005248 0.000061418 4 6 -0.000012750 0.000122160 0.000011183 5 1 0.000025871 -0.000002958 0.000044944 6 1 -0.000015691 -0.000035654 -0.000027303 7 1 0.000031164 0.000018514 0.000035000 8 1 0.000018723 0.000033812 -0.000025338 9 6 -0.000000132 0.000105197 -0.000021582 10 1 0.000024643 0.000029046 -0.000017240 11 6 0.000006845 -0.000089242 -0.000022341 12 1 0.000012645 -0.000032899 -0.000024322 13 1 0.000009915 -0.000002610 -0.000022319 14 1 0.000003686 0.000004380 -0.000009606 15 6 -0.000000500 0.000002563 -0.000044280 16 1 0.000030076 -0.000013681 0.000005235 17 6 0.000007901 -0.000016667 -0.000000104 18 1 -0.000001286 0.000021911 -0.000001494 19 6 -0.000051531 0.000037274 0.000040237 20 6 -0.000035895 -0.000029963 0.000034265 21 8 -0.000036651 0.000011721 0.000024558 22 8 0.000032185 -0.000118787 -0.000024524 23 8 0.000029520 0.000096771 -0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143306 RMS 0.000041603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124049 RMS 0.000017374 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 30 31 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03347 -0.00017 0.00223 0.00265 0.00458 Eigenvalues --- 0.00719 0.00873 0.01071 0.01396 0.01717 Eigenvalues --- 0.01845 0.02220 0.02426 0.02674 0.02772 Eigenvalues --- 0.02975 0.03119 0.03583 0.03800 0.04044 Eigenvalues --- 0.04167 0.04408 0.04955 0.05570 0.06253 Eigenvalues --- 0.06464 0.07108 0.07765 0.07898 0.09117 Eigenvalues --- 0.09251 0.09364 0.09545 0.10564 0.11731 Eigenvalues --- 0.13324 0.13757 0.16136 0.18795 0.21824 Eigenvalues --- 0.22603 0.24856 0.24996 0.25623 0.26321 Eigenvalues --- 0.26499 0.27381 0.27922 0.28147 0.30883 Eigenvalues --- 0.30972 0.31240 0.32687 0.33576 0.33676 Eigenvalues --- 0.34649 0.36078 0.38220 0.42818 0.48772 Eigenvalues --- 0.57489 0.95593 1.02450 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34595 -0.32121 -0.24045 -0.21599 -0.16052 R15 R5 D1 D53 D41 1 -0.15271 -0.13771 -0.13432 -0.13286 0.13255 RFO step: Lambda0=9.281304510D-10 Lambda=-1.67729605D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02411412 RMS(Int)= 0.00095590 Iteration 2 RMS(Cart)= 0.00070315 RMS(Int)= 0.00043101 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00043100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81666 -0.00001 0.00000 0.00017 0.00041 2.81707 R2 2.87755 0.00012 0.00000 0.00950 0.01024 2.88779 R3 2.12794 0.00004 0.00000 0.00172 0.00172 2.12966 R4 2.12106 0.00003 0.00000 0.00320 0.00425 2.12531 R5 5.15475 0.00000 0.00000 -0.02069 -0.02128 5.13347 R6 5.03817 0.00000 0.00000 0.00638 0.00590 5.04407 R7 2.63250 -0.00001 0.00000 -0.00042 -0.00044 2.63206 R8 2.08318 0.00000 0.00000 0.00009 0.00013 2.08330 R9 4.08659 0.00000 0.00000 -0.00251 -0.00232 4.08428 R10 4.53450 0.00000 0.00000 0.00863 0.00897 4.54348 R11 2.81669 -0.00001 0.00000 0.00014 0.00042 2.81711 R12 2.63255 -0.00002 0.00000 -0.00061 -0.00060 2.63195 R13 2.08319 0.00000 0.00000 -0.00042 -0.00049 2.08270 R14 4.08615 0.00001 0.00000 0.00223 0.00248 4.08863 R15 4.53439 0.00000 0.00000 0.01516 0.01534 4.54973 R16 2.12791 0.00005 0.00000 0.00364 0.00364 2.13155 R17 2.12106 0.00002 0.00000 0.00070 0.00172 2.12277 R18 5.15328 0.00001 0.00000 0.03941 0.03899 5.19227 R19 5.03563 0.00000 0.00000 0.03972 0.03945 5.07508 R20 5.14243 0.00001 0.00000 -0.10632 -0.10716 5.03526 R21 5.13871 0.00002 0.00000 0.14084 0.14033 5.27904 R22 2.07998 -0.00004 0.00000 -0.00193 -0.00193 2.07805 R23 2.64062 -0.00010 0.00000 -0.00637 -0.00649 2.63412 R24 5.11430 -0.00002 0.00000 -0.00552 -0.00507 5.10923 R25 2.07998 -0.00004 0.00000 -0.00241 -0.00241 2.07757 R26 5.11493 -0.00002 0.00000 0.00154 0.00186 5.11680 R27 4.83946 0.00000 0.00000 -0.00629 -0.00603 4.83343 R28 4.83972 0.00000 0.00000 0.00422 0.00425 4.84397 R29 2.06531 0.00002 0.00000 0.00102 0.00110 2.06641 R30 2.66169 0.00000 0.00000 0.00127 0.00035 2.66203 R31 2.81416 0.00003 0.00000 0.00212 0.00203 2.81618 R32 2.06531 0.00001 0.00000 0.00075 0.00092 2.06623 R33 2.81413 0.00003 0.00000 0.00085 0.00079 2.81492 R34 2.66262 -0.00003 0.00000 -0.00123 -0.00100 2.66162 R35 2.30663 -0.00012 0.00000 -0.00202 -0.00202 2.30461 R36 2.66258 -0.00002 0.00000 -0.00080 -0.00059 2.66199 R37 2.30661 -0.00010 0.00000 -0.00174 -0.00174 2.30488 A1 1.98213 -0.00002 0.00000 -0.00163 -0.00282 1.97931 A2 1.87564 0.00000 0.00000 0.00546 0.00697 1.88261 A3 1.92130 0.00000 0.00000 -0.00494 -0.00522 1.91608 A4 1.90405 0.00000 0.00000 0.00285 0.00313 1.90718 A5 1.91860 0.00002 0.00000 0.00211 0.00298 1.92158 A6 1.54952 -0.00001 0.00000 0.03285 0.03255 1.58208 A7 1.79269 0.00000 0.00000 0.04731 0.04699 1.83967 A8 1.85741 0.00000 0.00000 -0.00387 -0.00506 1.85234 A9 2.75968 0.00000 0.00000 -0.00964 -0.01208 2.74761 A10 2.57696 0.00000 0.00000 -0.05414 -0.05447 2.52248 A11 0.96972 0.00000 0.00000 -0.03637 -0.03568 0.93404 A12 2.09312 -0.00001 0.00000 0.00648 0.00660 2.09972 A13 2.02914 -0.00002 0.00000 -0.00242 -0.00239 2.02676 A14 2.09382 0.00002 0.00000 -0.00165 -0.00169 2.09213 A15 2.15893 0.00000 0.00000 -0.00322 -0.00322 2.15571 A16 1.42427 -0.00001 0.00000 -0.00368 -0.00367 1.42059 A17 2.09324 0.00000 0.00000 -0.01044 -0.01041 2.08283 A18 2.02921 -0.00002 0.00000 0.00176 0.00180 2.03101 A19 2.09361 0.00002 0.00000 0.00396 0.00391 2.09752 A20 2.15948 0.00000 0.00000 -0.00045 -0.00050 2.15898 A21 1.42478 -0.00001 0.00000 0.00277 0.00282 1.42760 A22 1.98203 -0.00002 0.00000 -0.00170 -0.00308 1.97894 A23 1.90392 0.00001 0.00000 -0.00129 -0.00192 1.90199 A24 1.91868 0.00001 0.00000 0.00370 0.00463 1.92330 A25 1.55019 -0.00001 0.00000 -0.03438 -0.03468 1.51550 A26 1.79332 -0.00001 0.00000 -0.05086 -0.05108 1.74224 A27 1.87573 0.00000 0.00000 -0.00876 -0.00720 1.86853 A28 1.92116 0.00000 0.00000 0.00430 0.00412 1.92528 A29 1.85764 -0.00001 0.00000 0.00376 0.00347 1.86111 A30 2.75966 0.00000 0.00000 0.00335 0.00013 2.75979 A31 2.57630 0.00000 0.00000 0.05839 0.05840 2.63470 A32 0.96841 0.00000 0.00000 0.04501 0.04598 1.01438 A33 2.10713 -0.00001 0.00000 -0.00126 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3.12446 0.00000 0.00000 0.00086 0.00098 3.12545 D180 0.00925 0.00000 0.00000 -0.00899 -0.00916 0.00009 D181 -3.12418 -0.00001 0.00000 -0.01108 -0.01133 -3.13551 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.182426 0.001800 NO RMS Displacement 0.024136 0.001200 NO Predicted change in Energy=-3.783563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389249 -0.776628 -0.520677 2 6 0 1.296106 -1.368596 0.302058 3 6 0 1.303673 1.345805 0.305632 4 6 0 2.430940 0.750006 -0.466782 5 1 0 3.367899 -1.189023 -0.143546 6 1 0 2.294010 -1.123260 -1.586346 7 1 0 3.385933 1.073223 0.039016 8 1 0 2.458291 1.174184 -1.506581 9 6 0 0.834071 -0.707275 1.437462 10 1 0 0.338293 -1.262401 2.246957 11 6 0 0.827709 0.686628 1.436448 12 1 0 0.315661 1.239356 2.237067 13 1 0 1.153007 2.431733 0.192847 14 1 0 1.147619 -2.456365 0.201669 15 6 0 -0.279097 -0.716571 -1.026418 16 1 0 0.123852 -1.379481 -1.797081 17 6 0 -0.254399 0.691769 -1.045610 18 1 0 0.185681 1.317949 -1.826481 19 6 0 -1.445373 1.157684 -0.281811 20 6 0 -1.479743 -1.118789 -0.240576 21 8 0 -2.157188 0.038258 0.191458 22 8 0 -1.915571 2.248474 -0.005435 23 8 0 -1.976769 -2.184188 0.084281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490732 0.000000 3 C 2.523090 2.714414 0.000000 4 C 1.528154 2.523378 1.490748 0.000000 5 H 1.126967 2.126767 3.299719 2.177661 0.000000 6 H 1.124667 2.149901 3.264450 2.186619 1.799787 7 H 2.174531 3.224756 2.116883 1.127968 2.269673 8 H 2.186878 3.329801 2.155624 1.123324 2.875760 9 C 2.501539 1.392826 2.390962 2.880938 3.025220 10 H 3.478821 2.170556 3.391672 3.974083 3.859845 11 C 2.899977 2.393780 1.392767 2.489307 3.530866 12 H 3.996136 3.392189 2.172081 3.467659 4.569519 13 H 3.511551 3.804590 1.102117 2.212787 4.257791 14 H 2.210191 1.102437 3.806790 3.517748 2.579723 15 C 2.716515 2.161307 2.921115 3.131828 3.781965 16 H 2.669206 2.404304 3.638758 3.409849 3.646134 17 C 3.069302 2.909532 2.163609 2.747631 4.179969 18 H 3.308789 3.602949 2.407611 2.685615 4.386763 19 C 4.301505 3.773420 2.817398 3.902079 5.356654 20 C 3.894179 2.839401 3.757655 4.340162 4.849122 21 O 4.673464 3.730511 3.701388 4.689433 5.669659 22 O 5.286604 4.846918 3.357842 4.620649 6.304801 23 O 4.627020 3.379990 4.824017 5.323633 5.441300 6 7 8 9 10 6 H 0.000000 7 H 2.942556 0.000000 8 H 2.304691 1.805431 0.000000 9 C 3.383472 3.411426 3.852968 0.000000 10 H 4.305625 4.429250 4.951806 1.099656 0.000000 11 C 3.816153 2.940541 3.399695 1.393918 2.166834 12 H 4.910632 3.779629 4.313932 2.167369 2.501879 13 H 4.135867 2.618238 2.484603 3.391778 4.304620 14 H 2.507664 4.182642 4.221002 2.164443 2.502750 15 C 2.664545 4.215562 3.361370 2.703688 3.375512 16 H 2.195369 4.475286 3.472060 3.379132 4.051411 17 C 3.175078 3.817582 2.793547 3.050858 3.874411 18 H 3.234535 3.712355 2.299513 3.895544 4.824355 19 C 4.570285 4.842683 4.091323 3.410254 3.928479 20 C 4.006537 5.343959 4.729546 2.887714 3.084429 21 O 4.931823 5.640973 5.047406 3.325052 3.484856 22 O 5.620360 5.430389 4.747442 4.287065 4.741246 23 O 4.707029 6.274660 5.786126 3.451549 3.299451 11 12 13 14 15 11 C 0.000000 12 H 1.099405 0.000000 13 H 2.167430 2.510327 0.000000 14 H 3.391965 4.300389 4.888109 0.000000 15 C 3.042975 3.850937 3.667336 2.563317 0.000000 16 H 3.901273 4.813465 4.420897 2.490537 1.093499 17 C 2.707692 3.376505 2.557741 3.664983 1.408688 18 H 3.384889 4.066386 2.500785 4.391373 2.235038 19 C 2.888115 3.074517 2.932589 4.474227 2.329693 20 C 3.375837 3.863035 4.441333 2.981228 1.490260 21 O 3.298484 3.426680 4.084864 4.140651 2.362247 22 O 3.470443 3.320471 3.080433 5.617965 3.537223 23 O 4.234978 4.648696 5.577994 3.138417 2.503924 16 17 18 19 20 16 H 0.000000 17 C 2.235590 0.000000 18 H 2.698299 1.093404 0.000000 19 C 3.346000 1.489592 2.252116 0.000000 20 C 2.249930 2.329736 3.350586 2.277106 0.000000 21 O 3.341768 2.361783 3.346449 1.408467 1.408666 22 O 4.531148 2.502955 2.932123 1.219546 3.403483 23 O 2.932522 3.537562 4.537859 3.403603 1.219689 21 22 23 21 O 0.000000 22 O 2.232084 0.000000 23 O 2.232331 4.433992 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390996 -0.747273 -0.550165 2 6 0 1.311657 -1.362852 0.273469 3 6 0 1.291496 1.351120 0.318067 4 6 0 2.417571 0.778727 -0.473546 5 1 0 3.377275 -1.155129 -0.188279 6 1 0 2.289408 -1.078803 -1.620045 7 1 0 3.373868 1.104181 0.028339 8 1 0 2.430918 1.218760 -1.507011 9 6 0 0.853454 -0.723512 1.422929 10 1 0 0.370924 -1.295864 2.228424 11 6 0 0.832828 0.670108 1.443076 12 1 0 0.322617 1.205390 2.256616 13 1 0 1.128691 2.437002 0.223117 14 1 0 1.173376 -2.450468 0.157984 15 6 0 -0.282410 -0.707279 -1.030534 16 1 0 0.120119 -1.354307 -1.814795 17 6 0 -0.272295 0.701371 -1.028628 18 1 0 0.154082 1.343756 -1.803919 19 6 0 -1.460822 1.143372 -0.247012 20 6 0 -1.471525 -1.133698 -0.239934 21 8 0 -2.156723 0.009633 0.215739 22 8 0 -1.939562 2.224947 0.050131 23 8 0 -1.954588 -2.208959 0.073284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593708 0.8583833 0.6513856 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6801869185 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513113244394E-01 A.U. after 14 cycles Convg = 0.8457D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486269 0.002540156 -0.000952305 2 6 0.000276398 -0.000160499 -0.001363974 3 6 0.000484746 0.000288809 -0.001717469 4 6 0.000291064 -0.002904306 -0.000392646 5 1 -0.000889171 0.000919090 0.000213912 6 1 0.000404935 0.000947501 0.001036726 7 1 -0.000700196 -0.000423123 -0.000970087 8 1 -0.000351767 -0.000992604 0.000963090 9 6 0.000127357 -0.002645389 0.000486649 10 1 -0.000482537 -0.000654018 0.000512770 11 6 -0.000147341 0.002302893 0.000524682 12 1 -0.000432696 0.000664121 0.000628009 13 1 -0.000061728 0.000065780 0.000096208 14 1 -0.000054303 -0.000026011 -0.000065275 15 6 -0.000299301 -0.000472487 0.000530893 16 1 0.000016953 0.000147368 0.000420631 17 6 0.000407298 0.000566771 0.000432144 18 1 0.000129469 -0.000253963 0.000505558 19 6 0.000702219 -0.001090569 -0.001003651 20 6 0.000698288 0.000850917 -0.000582037 21 8 0.000755500 -0.000222639 -0.000085771 22 8 -0.000669295 0.002554526 0.000545751 23 8 -0.000692161 -0.002002323 0.000236191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904306 RMS 0.000950023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002929338 RMS 0.000395229 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 21 22 32 33 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03426 0.00030 0.00107 0.00207 0.00473 Eigenvalues --- 0.00726 0.00847 0.01056 0.01401 0.01724 Eigenvalues --- 0.01869 0.02220 0.02405 0.02678 0.02764 Eigenvalues --- 0.02982 0.03131 0.03575 0.03789 0.04034 Eigenvalues --- 0.04132 0.04403 0.04954 0.05498 0.06302 Eigenvalues --- 0.06458 0.07055 0.07713 0.07897 0.08555 Eigenvalues --- 0.09113 0.09419 0.09685 0.10849 0.11737 Eigenvalues --- 0.13310 0.13747 0.16263 0.18800 0.21816 Eigenvalues --- 0.22701 0.24890 0.24995 0.25629 0.26345 Eigenvalues --- 0.26501 0.27411 0.27922 0.28121 0.30884 Eigenvalues --- 0.31019 0.31237 0.32717 0.33577 0.33703 Eigenvalues --- 0.34651 0.36186 0.38263 0.42813 0.48852 Eigenvalues --- 0.57505 0.95593 1.02478 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R18 1 -0.34299 -0.31821 -0.23767 -0.21373 -0.15196 R15 D41 D1 D53 R5 1 -0.14694 0.13440 -0.13410 -0.13312 -0.13173 RFO step: Lambda0=2.947011702D-06 Lambda=-3.03959926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01248599 RMS(Int)= 0.00024692 Iteration 2 RMS(Cart)= 0.00020360 RMS(Int)= 0.00012723 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81707 0.00036 0.00000 0.00007 0.00013 2.81721 R2 2.88779 -0.00293 0.00000 -0.01125 -0.01103 2.87676 R3 2.12966 -0.00104 0.00000 -0.00211 -0.00211 2.12755 R4 2.12531 -0.00083 0.00000 -0.00442 -0.00418 2.12113 R5 5.13347 -0.00013 0.00000 0.01393 0.01376 5.14723 R6 5.04407 -0.00001 0.00000 0.00005 -0.00009 5.04398 R7 2.63206 0.00037 0.00000 0.00086 0.00084 2.63290 R8 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08329 R9 4.08428 -0.00013 0.00000 -0.00147 -0.00142 4.08286 R10 4.54348 -0.00027 0.00000 -0.01281 -0.01271 4.53077 R11 2.81711 0.00028 0.00000 -0.00055 -0.00048 2.81662 R12 2.63195 0.00065 0.00000 0.00118 0.00119 2.63314 R13 2.08270 0.00004 0.00000 0.00036 0.00031 2.08301 R14 4.08863 -0.00017 0.00000 -0.00005 0.00002 4.08865 R15 4.54973 -0.00031 0.00000 -0.01098 -0.01097 4.53876 R16 2.13155 -0.00115 0.00000 -0.00354 -0.00354 2.12801 R17 2.12277 -0.00090 0.00000 -0.00292 -0.00265 2.12013 R18 5.19227 -0.00024 0.00000 -0.02420 -0.02428 5.16799 R19 5.07508 -0.00016 0.00000 -0.03304 -0.03309 5.04198 R20 5.03526 -0.00022 0.00000 0.06593 0.06566 5.10092 R21 5.27904 -0.00053 0.00000 -0.07920 -0.07924 5.19980 R22 2.07805 0.00093 0.00000 0.00215 0.00215 2.08020 R23 2.63412 0.00244 0.00000 0.00707 0.00703 2.64115 R24 5.10923 0.00028 0.00000 0.00207 0.00218 5.11141 R25 2.07757 0.00099 0.00000 0.00253 0.00253 2.08010 R26 5.11680 0.00035 0.00000 0.00354 0.00357 5.12036 R27 4.83343 -0.00007 0.00000 0.00339 0.00352 4.83695 R28 4.84397 -0.00009 0.00000 -0.00649 -0.00647 4.83749 R29 2.06641 -0.00030 0.00000 -0.00115 -0.00114 2.06527 R30 2.66203 0.00019 0.00000 -0.00053 -0.00077 2.66126 R31 2.81618 -0.00050 0.00000 -0.00199 -0.00201 2.81418 R32 2.06623 -0.00027 0.00000 -0.00134 -0.00128 2.06495 R33 2.81492 -0.00040 0.00000 -0.00166 -0.00167 2.81325 R34 2.66162 0.00069 0.00000 0.00137 0.00141 2.66303 R35 2.30461 0.00267 0.00000 0.00242 0.00242 2.30703 R36 2.66199 0.00046 0.00000 0.00066 0.00070 2.66269 R37 2.30488 0.00209 0.00000 0.00196 0.00196 2.30684 A1 1.97931 0.00062 0.00000 0.00341 0.00307 1.98237 A2 1.88261 -0.00007 0.00000 -0.00654 -0.00607 1.87654 A3 1.91608 -0.00001 0.00000 0.00457 0.00453 1.92061 A4 1.90718 -0.00027 0.00000 -0.00341 -0.00337 1.90381 A5 1.92158 -0.00041 0.00000 -0.00286 -0.00266 1.91892 A6 1.58208 0.00031 0.00000 -0.01578 -0.01584 1.56623 A7 1.83967 0.00017 0.00000 -0.02210 -0.02215 1.81752 A8 1.85234 0.00012 0.00000 0.00482 0.00448 1.85682 A9 2.74761 0.00000 0.00000 0.00589 0.00492 2.75253 A10 2.52248 0.00007 0.00000 0.02924 0.02904 2.55152 A11 0.93404 0.00010 0.00000 0.02306 0.02322 0.95726 A12 2.09972 0.00001 0.00000 -0.00402 -0.00401 2.09571 A13 2.02676 0.00045 0.00000 0.00137 0.00140 2.02816 A14 2.09213 -0.00045 0.00000 0.00068 0.00066 2.09279 A15 2.15571 0.00002 0.00000 0.00281 0.00282 2.15853 A16 1.42059 0.00012 0.00000 -0.00136 -0.00134 1.41925 A17 2.08283 0.00000 0.00000 0.00588 0.00584 2.08866 A18 2.03101 0.00047 0.00000 -0.00032 -0.00027 2.03074 A19 2.09752 -0.00046 0.00000 -0.00258 -0.00261 2.09492 A20 2.15898 0.00001 0.00000 0.00198 0.00196 2.16094 A21 1.42760 0.00015 0.00000 -0.00032 -0.00027 1.42733 A22 1.97894 0.00054 0.00000 0.00265 0.00228 1.98122 A23 1.90199 -0.00025 0.00000 -0.00015 -0.00057 1.90143 A24 1.92330 -0.00036 0.00000 -0.00359 -0.00330 1.92000 A25 1.51550 0.00029 0.00000 0.01802 0.01796 1.53346 A26 1.74224 0.00017 0.00000 0.02593 0.02590 1.76814 A27 1.86853 0.00002 0.00000 0.00371 0.00415 1.87268 A28 1.92528 -0.00005 0.00000 -0.00138 -0.00143 1.92385 A29 1.86111 0.00008 0.00000 -0.00123 -0.00111 1.86000 A30 2.75979 0.00005 0.00000 0.00408 0.00327 2.76306 A31 2.63470 0.00005 0.00000 -0.02849 -0.02839 2.60631 A32 1.01438 0.00001 0.00000 -0.02613 -0.02589 0.98850 A33 2.10592 0.00015 0.00000 0.00082 0.00083 2.10675 A34 2.06658 -0.00057 0.00000 -0.00317 -0.00323 2.06335 A35 2.09820 0.00043 0.00000 0.00218 0.00223 2.10043 A36 2.07542 0.00004 0.00000 -0.00279 -0.00278 2.07264 A37 1.57169 -0.00023 0.00000 0.00096 0.00094 1.57263 A38 2.06271 -0.00055 0.00000 -0.00054 -0.00058 2.06212 A39 2.10887 0.00015 0.00000 -0.00087 -0.00087 2.10800 A40 2.09942 0.00040 0.00000 0.00111 0.00117 2.10058 A41 1.57519 -0.00021 0.00000 -0.00233 -0.00237 1.57282 A42 2.07197 0.00007 0.00000 0.00161 0.00163 2.07360 A43 0.95941 0.00013 0.00000 -0.00266 -0.00264 0.95677 A44 0.86200 0.00022 0.00000 -0.00055 -0.00052 0.86148 A45 1.57821 -0.00032 0.00000 0.00354 0.00345 1.58166 A46 2.32848 0.00010 0.00000 -0.00537 -0.00532 2.32316 A47 0.90117 -0.00004 0.00000 -0.00937 -0.00934 0.89183 A48 1.87256 0.00003 0.00000 0.00175 0.00167 1.87423 A49 1.75345 0.00000 0.00000 -0.00350 -0.00347 1.74998 A50 1.36375 -0.00003 0.00000 -0.00811 -0.00814 1.35561 A51 0.99988 0.00019 0.00000 -0.00950 -0.00941 0.99047 A52 0.93169 0.00025 0.00000 -0.00587 -0.00571 0.92598 A53 1.70399 -0.00053 0.00000 0.01014 0.00992 1.71391 A54 2.58230 0.00009 0.00000 -0.01485 -0.01473 2.56757 A55 0.84540 -0.00007 0.00000 0.00064 0.00062 0.84602 A56 2.08590 0.00002 0.00000 -0.00563 -0.00564 2.08026 A57 1.57256 0.00026 0.00000 -0.00026 -0.00030 1.57225 A58 1.42234 -0.00009 0.00000 -0.00106 -0.00102 1.42133 A59 1.28814 0.00006 0.00000 -0.00399 -0.00394 1.28419 A60 2.31221 0.00004 0.00000 0.00259 0.00251 2.31472 A61 1.58339 -0.00011 0.00000 -0.00536 -0.00535 1.57805 A62 2.20188 -0.00036 0.00000 0.00027 0.00024 2.20211 A63 2.10006 -0.00008 0.00000 0.00261 0.00256 2.10262 A64 1.86622 0.00041 0.00000 0.00118 0.00123 1.86745 A65 0.86528 -0.00003 0.00000 0.01153 0.01151 0.87679 A66 1.88213 0.00003 0.00000 -0.00150 -0.00146 1.88067 A67 1.73248 0.00000 0.00000 0.00099 0.00101 1.73349 A68 0.94758 0.00017 0.00000 0.00401 0.00401 0.95159 A69 0.85767 0.00022 0.00000 0.00220 0.00220 0.85987 A70 1.60626 -0.00028 0.00000 -0.00475 -0.00477 1.60149 A71 2.30064 0.00010 0.00000 0.00443 0.00446 2.30510 A72 1.33205 0.00003 0.00000 0.00998 0.00992 1.34197 A73 0.96197 0.00021 0.00000 0.01190 0.01195 0.97393 A74 1.76391 -0.00048 0.00000 -0.01206 -0.01223 1.75168 A75 0.91779 0.00020 0.00000 -0.00587 -0.00560 0.91219 A76 2.50983 0.00010 0.00000 0.01452 0.01459 2.52442 A77 0.84669 -0.00001 0.00000 -0.00099 -0.00102 0.84568 A78 1.56342 0.00018 0.00000 0.00187 0.00193 1.56534 A79 2.08851 0.00007 0.00000 -0.00606 -0.00611 2.08240 A80 1.42032 -0.00011 0.00000 -0.00149 -0.00145 1.41887 A81 2.32287 0.00004 0.00000 -0.00176 -0.00176 2.32112 A82 1.30233 0.00006 0.00000 -0.00651 -0.00652 1.29581 A83 1.54969 -0.00013 0.00000 0.00266 0.00266 1.55235 A84 2.20103 -0.00032 0.00000 0.00096 0.00091 2.20194 A85 1.86680 0.00037 0.00000 0.00150 0.00156 1.86836 A86 2.10467 -0.00007 0.00000 0.00083 0.00079 2.10545 A87 1.90474 -0.00078 0.00000 -0.00287 -0.00293 1.90181 A88 2.35212 -0.00004 0.00000 0.00014 0.00017 2.35229 A89 2.02625 0.00082 0.00000 0.00278 0.00280 2.02906 A90 1.90444 -0.00070 0.00000 -0.00231 -0.00238 1.90206 A91 2.35253 -0.00006 0.00000 -0.00050 -0.00046 2.35207 A92 2.02619 0.00076 0.00000 0.00279 0.00282 2.02901 A93 1.88254 0.00071 0.00000 0.00251 0.00249 1.88503 D1 -0.50218 -0.00017 0.00000 -0.03439 -0.03436 -0.53654 D2 3.01810 -0.00009 0.00000 -0.02905 -0.02912 2.98898 D3 1.61245 -0.00017 0.00000 -0.04110 -0.04090 1.57155 D4 -1.15046 -0.00009 0.00000 -0.03576 -0.03566 -1.18612 D5 -2.65969 -0.00007 0.00000 -0.03658 -0.03656 -2.69625 D6 0.86059 0.00001 0.00000 -0.03124 -0.03132 0.82927 D7 -0.08309 -0.00001 0.00000 0.04555 0.04562 -0.03747 D8 1.99598 0.00019 0.00000 0.05180 0.05192 2.04790 D9 -2.25072 -0.00006 0.00000 0.04818 0.04838 -2.20234 D10 -0.87569 0.00005 0.00000 0.02628 0.02641 -0.84929 D11 -1.21212 0.00002 0.00000 0.02882 0.02897 -1.18315 D12 -2.18385 -0.00013 0.00000 0.05403 0.05371 -2.13014 D13 -0.10478 0.00007 0.00000 0.06029 0.06000 -0.04478 D14 1.93171 -0.00018 0.00000 0.05667 0.05646 1.98816 D15 -2.97645 -0.00007 0.00000 0.03476 0.03449 -2.94196 D16 2.97031 -0.00011 0.00000 0.03731 0.03706 3.00736 D17 2.07141 0.00012 0.00000 0.05182 0.05176 2.12317 D18 -2.13270 0.00031 0.00000 0.05807 0.05806 -2.07465 D19 -0.09622 0.00006 0.00000 0.05446 0.05451 -0.04171 D20 1.27881 0.00017 0.00000 0.03255 0.03254 1.31135 D21 0.94238 0.00014 0.00000 0.03510 0.03511 0.97749 D22 0.76887 -0.00005 0.00000 0.03001 0.02996 0.79884 D23 2.84794 0.00014 0.00000 0.03627 0.03626 2.88420 D24 -1.39876 -0.00011 0.00000 0.03265 0.03272 -1.36604 D25 -0.02373 0.00001 0.00000 0.01074 0.01075 -0.01298 D26 -0.36016 -0.00003 0.00000 0.01329 0.01331 -0.34684 D27 1.09008 0.00001 0.00000 0.03309 0.03300 1.12308 D28 -3.11403 0.00020 0.00000 0.03934 0.03930 -3.07473 D29 -1.07755 -0.00005 0.00000 0.03573 0.03576 -1.04179 D30 0.29748 0.00006 0.00000 0.01382 0.01379 0.31126 D31 -0.03895 0.00003 0.00000 0.01637 0.01635 -0.02260 D32 -1.52152 -0.00055 0.00000 -0.01827 -0.01821 -1.53972 D33 -2.60733 -0.00031 0.00000 -0.02092 -0.02081 -2.62814 D34 0.04623 -0.00002 0.00000 -0.02110 -0.02103 0.02520 D35 -1.94462 -0.00032 0.00000 -0.02417 -0.02408 -1.96870 D36 1.14019 -0.00039 0.00000 -0.09166 -0.09189 1.04830 D37 0.05438 -0.00015 0.00000 -0.09432 -0.09449 -0.04012 D38 2.70793 0.00015 0.00000 -0.09449 -0.09472 2.61322 D39 0.71708 -0.00015 0.00000 -0.09757 -0.09776 0.61932 D40 -2.72792 -0.00017 0.00000 0.00322 0.00310 -2.72482 D41 0.58242 -0.00021 0.00000 0.00412 0.00399 0.58641 D42 0.02086 -0.00005 0.00000 -0.00223 -0.00222 0.01864 D43 -2.95198 -0.00009 0.00000 -0.00132 -0.00133 -2.95331 D44 1.76590 -0.00022 0.00000 -0.00162 -0.00160 1.76430 D45 -1.20694 -0.00026 0.00000 -0.00071 -0.00071 -1.20766 D46 1.99203 -0.00026 0.00000 0.00593 0.00590 1.99793 D47 0.62696 0.00011 0.00000 -0.03436 -0.03449 0.59247 D48 -1.47122 0.00008 0.00000 -0.03830 -0.03801 -1.50922 D49 2.79352 -0.00001 0.00000 -0.03820 -0.03826 2.75525 D50 -2.91161 0.00005 0.00000 -0.02718 -0.02724 -2.93886 D51 1.27339 0.00002 0.00000 -0.03112 -0.03076 1.24263 D52 -0.74506 -0.00007 0.00000 -0.03102 -0.03102 -0.77607 D53 -0.60009 0.00024 0.00000 0.00637 0.00647 -0.59361 D54 2.70817 0.00018 0.00000 0.00826 0.00832 2.71649 D55 2.95381 0.00008 0.00000 -0.00171 -0.00168 2.95214 D56 -0.02111 0.00002 0.00000 0.00018 0.00017 -0.02094 D57 1.19246 0.00023 0.00000 -0.00065 -0.00065 1.19181 D58 -1.78247 0.00017 0.00000 0.00124 0.00120 -1.78127 D59 1.58199 0.00042 0.00000 -0.01464 -0.01466 1.56733 D60 2.67821 0.00023 0.00000 -0.01921 -0.01925 2.65896 D61 0.04580 -0.00002 0.00000 -0.02061 -0.02068 0.02512 D62 2.05377 0.00027 0.00000 -0.02123 -0.02124 2.03253 D63 -0.81624 0.00017 0.00000 -0.09004 -0.09014 -0.90639 D64 0.27997 -0.00003 0.00000 -0.09462 -0.09474 0.18524 D65 -2.35244 -0.00027 0.00000 -0.09602 -0.09616 -2.44860 D66 -0.34447 0.00001 0.00000 -0.09664 -0.09672 -0.44119 D67 0.95093 0.00020 0.00000 0.00695 0.00704 0.95797 D68 -0.01676 0.00002 0.00000 0.00854 0.00851 -0.00825 D69 2.95910 0.00005 0.00000 0.00647 0.00647 2.96557 D70 0.79515 -0.00005 0.00000 0.00571 0.00568 0.80084 D71 -2.99038 0.00000 0.00000 0.00958 0.00954 -2.98084 D72 -0.01452 0.00003 0.00000 0.00750 0.00749 -0.00702 D73 -2.17846 -0.00007 0.00000 0.00674 0.00671 -2.17175 D74 -0.82516 0.00005 0.00000 0.00770 0.00768 -0.81748 D75 2.15070 0.00009 0.00000 0.00562 0.00564 2.15634 D76 -0.01324 -0.00001 0.00000 0.00486 0.00485 -0.00839 D77 -2.49516 -0.00018 0.00000 -0.00261 -0.00262 -2.49779 D78 -2.36724 -0.00020 0.00000 0.00350 0.00338 -2.36386 D79 -1.38091 0.00007 0.00000 -0.00188 -0.00186 -1.38278 D80 -1.75660 0.00015 0.00000 -0.00996 -0.00993 -1.76654 D81 2.20940 0.00039 0.00000 -0.00713 -0.00707 2.20234 D82 0.34008 0.00001 0.00000 -0.00842 -0.00841 0.33167 D83 1.60407 -0.00055 0.00000 -0.00480 -0.00487 1.59920 D84 1.73199 -0.00057 0.00000 0.00131 0.00114 1.73312 D85 2.71832 -0.00030 0.00000 -0.00407 -0.00411 2.71421 D86 2.34263 -0.00022 0.00000 -0.01215 -0.01218 2.33045 D87 0.02545 0.00002 0.00000 -0.00932 -0.00931 0.01614 D88 -1.84388 -0.00036 0.00000 -0.01061 -0.01065 -1.85453 D89 -1.59437 0.00051 0.00000 -0.00194 -0.00190 -1.59627 D90 -1.74605 0.00056 0.00000 0.00415 0.00429 -1.74176 D91 -2.70973 0.00030 0.00000 -0.00281 -0.00277 -2.71250 D92 0.02541 0.00002 0.00000 -0.00932 -0.00930 0.01611 D93 -2.28503 0.00025 0.00000 -0.00887 -0.00881 -2.29384 D94 1.89688 0.00037 0.00000 -0.00801 -0.00796 1.88892 D95 2.50238 0.00014 0.00000 -0.00234 -0.00235 2.50004 D96 2.35070 0.00019 0.00000 0.00375 0.00384 2.35454 D97 1.38703 -0.00007 0.00000 -0.00321 -0.00322 1.38381 D98 -2.16102 -0.00035 0.00000 -0.00972 -0.00975 -2.17077 D99 1.81173 -0.00013 0.00000 -0.00927 -0.00926 1.80247 D100 -0.28955 0.00000 0.00000 -0.00841 -0.00841 -0.29796 D101 -0.53432 0.00010 0.00000 0.00965 0.00964 -0.52469 D102 -0.02572 0.00003 0.00000 0.01171 0.01169 -0.01403 D103 0.35344 -0.00006 0.00000 0.01869 0.01857 0.37201 D104 -0.97250 -0.00015 0.00000 0.00745 0.00744 -0.96507 D105 -0.55493 0.00015 0.00000 0.01303 0.01303 -0.54190 D106 1.25083 -0.00006 0.00000 0.00147 0.00142 1.25226 D107 -2.38364 -0.00007 0.00000 0.00851 0.00844 -2.37520 D108 -0.02757 0.00001 0.00000 0.00845 0.00846 -0.01911 D109 0.48103 -0.00006 0.00000 0.01051 0.01051 0.49154 D110 0.86019 -0.00015 0.00000 0.01749 0.01739 0.87758 D111 -0.46575 -0.00024 0.00000 0.00625 0.00626 -0.45949 D112 -0.04818 0.00006 0.00000 0.01183 0.01185 -0.03633 D113 1.75758 -0.00015 0.00000 0.00027 0.00025 1.75783 D114 -1.87689 -0.00016 0.00000 0.00731 0.00727 -1.86962 D115 -0.93704 0.00021 0.00000 0.01547 0.01553 -0.92151 D116 -0.42843 0.00014 0.00000 0.01753 0.01758 -0.41086 D117 -0.04927 0.00005 0.00000 0.02451 0.02446 -0.02481 D118 -1.37522 -0.00004 0.00000 0.01327 0.01333 -1.36189 D119 -0.95764 0.00026 0.00000 0.01886 0.01892 -0.93873 D120 0.84812 0.00005 0.00000 0.00729 0.00731 0.85543 D121 -2.78636 0.00003 0.00000 0.01433 0.01433 -2.77202 D122 0.42508 0.00023 0.00000 0.00698 0.00698 0.43206 D123 0.93368 0.00016 0.00000 0.00904 0.00903 0.94271 D124 1.31284 0.00007 0.00000 0.01601 0.01591 1.32875 D125 -0.01310 -0.00002 0.00000 0.00477 0.00478 -0.00832 D126 0.40447 0.00028 0.00000 0.01036 0.01037 0.41484 D127 2.21023 0.00007 0.00000 -0.00120 -0.00124 2.20900 D128 -1.42424 0.00006 0.00000 0.00584 0.00578 -1.41846 D129 -0.03065 -0.00009 0.00000 0.01088 0.01089 -0.01976 D130 0.47795 -0.00015 0.00000 0.01295 0.01294 0.49089 D131 0.85711 -0.00025 0.00000 0.01992 0.01983 0.87694 D132 -0.46883 -0.00034 0.00000 0.00868 0.00869 -0.46014 D133 -0.05126 -0.00004 0.00000 0.01427 0.01428 -0.03698 D134 1.75450 -0.00025 0.00000 0.00271 0.00268 1.75718 D135 -1.87997 -0.00026 0.00000 0.00975 0.00970 -1.87027 D136 -1.80358 0.00017 0.00000 0.01474 0.01479 -1.78879 D137 -1.29498 0.00010 0.00000 0.01681 0.01684 -1.27814 D138 -0.91582 0.00001 0.00000 0.02378 0.02372 -0.89210 D139 -2.24176 -0.00009 0.00000 0.01254 0.01259 -2.22917 D140 -1.82419 0.00022 0.00000 0.01813 0.01818 -1.80601 D141 -0.01843 0.00000 0.00000 0.00657 0.00658 -0.01185 D142 2.63028 -0.00001 0.00000 0.01361 0.01360 2.64388 D143 1.84119 0.00020 0.00000 0.00573 0.00576 1.84695 D144 2.34979 0.00013 0.00000 0.00780 0.00781 2.35761 D145 2.72895 0.00004 0.00000 0.01477 0.01470 2.74365 D146 1.40301 -0.00005 0.00000 0.00353 0.00356 1.40657 D147 1.82058 0.00025 0.00000 0.00912 0.00915 1.82973 D148 -2.65684 0.00004 0.00000 -0.00244 -0.00245 -2.65929 D149 -0.00813 0.00003 0.00000 0.00460 0.00457 -0.00356 D150 1.87926 -0.00007 0.00000 -0.00576 -0.00578 1.87348 D151 -1.26991 -0.00006 0.00000 -0.00919 -0.00920 -1.27911 D152 1.95736 0.00007 0.00000 -0.00819 -0.00820 1.94916 D153 -1.19182 0.00008 0.00000 -0.01162 -0.01162 -1.20343 D154 2.42078 -0.00031 0.00000 -0.00955 -0.00971 2.41107 D155 -0.72839 -0.00030 0.00000 -0.01298 -0.01313 -0.74152 D156 1.53239 0.00008 0.00000 -0.00988 -0.00987 1.52253 D157 -1.61678 0.00009 0.00000 -0.01331 -0.01328 -1.63007 D158 2.36527 0.00002 0.00000 -0.00824 -0.00826 2.35702 D159 -0.78390 0.00003 0.00000 -0.01167 -0.01167 -0.79558 D160 -2.66839 0.00004 0.00000 -0.01668 -0.01666 -2.68505 D161 0.46562 0.00005 0.00000 -0.02011 -0.02008 0.44554 D162 0.00527 -0.00010 0.00000 -0.00908 -0.00903 -0.00377 D163 3.13927 -0.00009 0.00000 -0.01251 -0.01245 3.12683 D164 -1.94585 -0.00010 0.00000 0.00205 0.00200 -1.94386 D165 1.20961 -0.00014 0.00000 -0.00187 -0.00192 1.20769 D166 -1.89073 0.00002 0.00000 0.00395 0.00391 -1.88681 D167 1.26474 -0.00003 0.00000 0.00003 -0.00001 1.26473 D168 -2.42018 0.00021 0.00000 -0.00010 0.00004 -2.42014 D169 0.73528 0.00017 0.00000 -0.00402 -0.00388 0.73140 D170 -1.50822 -0.00005 0.00000 0.00000 -0.00005 -1.50827 D171 1.64725 -0.00009 0.00000 -0.00393 -0.00397 1.64327 D172 -2.34886 -0.00005 0.00000 0.00166 0.00164 -2.34722 D173 0.80660 -0.00010 0.00000 -0.00227 -0.00228 0.80432 D174 0.00851 0.00005 0.00000 0.00126 0.00127 0.00978 D175 -3.11921 0.00000 0.00000 -0.00266 -0.00265 -3.12186 D176 2.68998 -0.00006 0.00000 0.00786 0.00785 2.69783 D177 -0.43774 -0.00011 0.00000 0.00394 0.00393 -0.43382 D178 -0.00518 -0.00011 0.00000 -0.00696 -0.00695 -0.01213 D179 3.12545 -0.00008 0.00000 -0.00387 -0.00386 3.12159 D180 0.00009 0.00013 0.00000 0.00985 0.00982 0.00991 D181 -3.13551 0.00012 0.00000 0.01257 0.01254 -3.12298 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.095863 0.001800 NO RMS Displacement 0.012519 0.001200 NO Predicted change in Energy=-1.763075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394462 -0.777774 -0.508452 2 6 0 1.290996 -1.369611 0.300609 3 6 0 1.307480 1.344241 0.307147 4 6 0 2.420682 0.744081 -0.481623 5 1 0 3.365567 -1.169933 -0.095289 6 1 0 2.331685 -1.141029 -1.568643 7 1 0 3.385641 1.084856 -0.011713 8 1 0 2.415096 1.146620 -1.528831 9 6 0 0.828387 -0.711078 1.437943 10 1 0 0.324954 -1.267012 2.243697 11 6 0 0.831870 0.686555 1.439755 12 1 0 0.325627 1.243036 2.243297 13 1 0 1.161429 2.431383 0.198447 14 1 0 1.137998 -2.456170 0.194133 15 6 0 -0.278029 -0.710093 -1.030257 16 1 0 0.134068 -1.368166 -1.799368 17 6 0 -0.255681 0.697960 -1.041963 18 1 0 0.186021 1.329397 -1.816714 19 6 0 -1.443915 1.159751 -0.273135 20 6 0 -1.478063 -1.119946 -0.249458 21 8 0 -2.150702 0.034884 0.196983 22 8 0 -1.913055 2.250220 0.011820 23 8 0 -1.978663 -2.189680 0.059163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490801 0.000000 3 C 2.519858 2.713910 0.000000 4 C 1.522318 2.521066 1.490493 0.000000 5 H 1.125850 2.121427 3.273950 2.169219 0.000000 6 H 1.122452 2.151600 3.277827 2.177882 1.800144 7 H 2.167620 3.241834 2.118421 1.126094 2.256426 8 H 2.178277 3.307849 2.153295 1.121923 2.885282 9 C 2.499099 1.393271 2.394278 2.887495 2.999772 10 H 3.478009 2.172408 3.396208 3.982957 3.837396 11 C 2.895076 2.395051 1.393398 2.493858 3.496073 12 H 3.991976 3.395865 2.173236 3.473241 4.531295 13 H 3.509810 3.804573 1.102281 2.212510 4.232491 14 H 2.211185 1.102432 3.805867 3.513336 2.588481 15 C 2.723797 2.160557 2.919379 3.114268 3.789645 16 H 2.669159 2.397580 3.629250 3.380332 3.658657 17 C 3.079884 2.910251 2.163618 2.734781 4.183139 18 H 3.320984 3.603980 2.401806 2.668103 4.395392 19 C 4.306102 3.769163 2.817967 3.892475 5.346978 20 C 3.896231 2.834184 3.760489 4.327668 4.846341 21 O 4.670821 3.718687 3.699401 4.675577 5.653869 22 O 5.290949 4.842780 3.358550 4.614458 6.290689 23 O 4.630323 3.379568 4.832062 5.315415 5.442843 6 7 8 9 10 6 H 0.000000 7 H 2.913660 0.000000 8 H 2.289515 1.802060 0.000000 9 C 3.388853 3.444769 3.843232 0.000000 10 H 4.310078 4.470566 4.942295 1.100794 0.000000 11 C 3.826221 2.964313 3.395698 1.397638 2.172489 12 H 4.923303 3.804441 4.313249 2.172538 2.510048 13 H 4.153821 2.608528 2.491141 3.394455 4.308232 14 H 2.502371 4.199183 4.192812 2.165242 2.505165 15 C 2.699291 4.204967 3.308909 2.704842 3.375281 16 H 2.221339 4.448118 3.405940 3.375505 4.048833 17 C 3.217722 3.803988 2.751614 3.051315 3.872184 18 H 3.281527 3.681765 2.255007 3.894736 4.821574 19 C 4.607286 4.837206 4.058190 3.404577 3.918229 20 C 4.031733 5.345399 4.683033 2.886903 3.080312 21 O 4.959032 5.638890 5.006086 3.312312 3.465955 22 O 5.658290 5.425385 4.724873 4.280025 4.728729 23 O 4.725306 6.285170 5.740882 3.459310 3.306078 11 12 13 14 15 11 C 0.000000 12 H 1.100742 0.000000 13 H 2.166537 2.508415 0.000000 14 H 3.394409 4.306175 4.887611 0.000000 15 C 3.046877 3.859439 3.667509 2.559892 0.000000 16 H 3.898811 4.816452 4.413990 2.483077 1.092893 17 C 2.709579 3.380526 2.559603 3.663169 1.408280 18 H 3.381561 4.063328 2.495328 4.390932 2.234587 19 C 2.887404 3.077441 2.937219 4.467605 2.329988 20 C 3.384181 3.879537 4.447412 2.970866 1.489197 21 O 3.296193 3.432089 4.088205 4.125640 2.359664 22 O 3.466794 3.317470 3.085466 5.611797 3.538741 23 O 4.251806 4.675867 5.588720 3.130944 2.503631 16 17 18 19 20 16 H 0.000000 17 C 2.234826 0.000000 18 H 2.698120 1.092727 0.000000 19 C 3.348102 1.488707 2.251246 0.000000 20 C 2.250067 2.329606 3.350336 2.280075 0.000000 21 O 3.342775 2.359187 3.345297 1.409213 1.409037 22 O 4.534736 2.503369 2.932161 1.220825 3.408152 23 O 2.931323 3.538306 4.537475 3.408088 1.220728 21 22 23 21 O 0.000000 22 O 2.235726 0.000000 23 O 2.235459 4.440636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395912 -0.752277 -0.532591 2 6 0 1.305879 -1.361867 0.281483 3 6 0 1.295398 1.351866 0.310699 4 6 0 2.407222 0.769489 -0.493201 5 1 0 3.374631 -1.138095 -0.131605 6 1 0 2.327010 -1.107309 -1.595183 7 1 0 3.373020 1.116008 -0.029251 8 1 0 2.388000 1.180651 -1.536890 9 6 0 0.847211 -0.717495 1.428484 10 1 0 0.356768 -1.285137 2.234086 11 6 0 0.836794 0.680039 1.442021 12 1 0 0.332444 1.224708 2.254794 13 1 0 1.137536 2.438354 0.212483 14 1 0 1.162735 -2.448983 0.167268 15 6 0 -0.281805 -0.707075 -1.029439 16 1 0 0.129735 -1.354558 -1.807781 17 6 0 -0.273587 0.701180 -1.029502 18 1 0 0.154663 1.343443 -1.802906 19 6 0 -1.459242 1.144612 -0.246024 20 6 0 -1.470470 -1.135431 -0.241215 21 8 0 -2.150441 0.008838 0.221035 22 8 0 -1.936577 2.227910 0.052357 23 8 0 -1.957534 -2.212664 0.062945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573850 0.8596463 0.6518199 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7240975711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514760033894E-01 A.U. after 14 cycles Convg = 0.4871D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126459 -0.000541857 0.000036682 2 6 0.000037722 0.000006618 0.000097290 3 6 -0.000025944 -0.000070777 0.000201551 4 6 -0.000179437 0.000164827 0.000240414 5 1 0.000107396 -0.000033583 0.000117674 6 1 0.000019091 -0.000077566 -0.000066490 7 1 0.000187083 0.000296026 -0.000175675 8 1 -0.000150509 0.000053039 -0.000110840 9 6 0.000046554 0.000412385 -0.000050806 10 1 -0.000002238 0.000093676 -0.000118758 11 6 0.000025173 -0.000374064 -0.000126415 12 1 0.000042911 -0.000079252 -0.000104184 13 1 0.000023880 0.000006766 0.000032620 14 1 0.000021811 0.000007296 -0.000023442 15 6 0.000235243 -0.000121342 0.000029979 16 1 -0.000001311 -0.000033918 -0.000083657 17 6 0.000331050 0.000339924 0.000118373 18 1 0.000017977 0.000006144 -0.000081655 19 6 -0.000322599 0.000081077 0.000070416 20 6 -0.000318575 -0.000061666 0.000007722 21 8 -0.000263903 0.000034661 0.000090429 22 8 0.000158342 -0.000557141 -0.000052664 23 8 0.000136739 0.000448728 -0.000048565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557141 RMS 0.000181612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000570791 RMS 0.000073527 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 4 5 6 7 8 9 10 13 14 15 19 20 21 22 23 24 25 26 27 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03511 0.00028 0.00195 0.00286 0.00497 Eigenvalues --- 0.00668 0.00881 0.01048 0.01392 0.01735 Eigenvalues --- 0.01845 0.02212 0.02401 0.02674 0.02765 Eigenvalues --- 0.02972 0.03121 0.03565 0.03705 0.04039 Eigenvalues --- 0.04084 0.04382 0.04949 0.05497 0.06247 Eigenvalues --- 0.06469 0.07043 0.07745 0.07886 0.08958 Eigenvalues --- 0.09120 0.09403 0.09571 0.10587 0.11723 Eigenvalues --- 0.13310 0.13729 0.16223 0.18786 0.21861 Eigenvalues --- 0.22662 0.24898 0.24995 0.25644 0.26361 Eigenvalues --- 0.26501 0.27506 0.27942 0.28146 0.30884 Eigenvalues --- 0.31031 0.31242 0.32735 0.33577 0.33708 Eigenvalues --- 0.34640 0.36186 0.38247 0.42819 0.48956 Eigenvalues --- 0.57574 0.95594 1.02624 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34595 -0.31992 -0.24432 -0.21592 -0.15557 R18 D41 R5 D1 D53 1 -0.15331 0.13478 -0.13420 -0.13357 -0.13330 RFO step: Lambda0=1.078318605D-09 Lambda=-7.33008561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01431747 RMS(Int)= 0.00033796 Iteration 2 RMS(Cart)= 0.00023705 RMS(Int)= 0.00015341 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81721 -0.00009 0.00000 -0.00076 -0.00068 2.81653 R2 2.87676 0.00045 0.00000 0.00394 0.00417 2.88093 R3 2.12755 0.00015 0.00000 0.00119 0.00119 2.12874 R4 2.12113 0.00005 0.00000 0.00007 0.00057 2.12170 R5 5.14723 0.00001 0.00000 0.01265 0.01247 5.15970 R6 5.04398 0.00000 0.00000 -0.00115 -0.00128 5.04270 R7 2.63290 -0.00003 0.00000 -0.00046 -0.00044 2.63246 R8 2.08329 -0.00001 0.00000 -0.00012 -0.00009 2.08320 R9 4.08286 0.00002 0.00000 0.00116 0.00121 4.08407 R10 4.53077 0.00002 0.00000 0.00140 0.00149 4.53226 R11 2.81662 -0.00005 0.00000 0.00010 0.00021 2.81683 R12 2.63314 -0.00010 0.00000 -0.00112 -0.00110 2.63204 R13 2.08301 0.00001 0.00000 0.00020 0.00021 2.08322 R14 4.08865 0.00000 0.00000 -0.00154 -0.00145 4.08719 R15 4.53876 0.00002 0.00000 -0.00437 -0.00426 4.53449 R16 2.12801 0.00018 0.00000 0.00080 0.00080 2.12881 R17 2.12013 0.00007 0.00000 0.00144 0.00170 2.12182 R18 5.16799 -0.00001 0.00000 -0.01487 -0.01504 5.15295 R19 5.04198 -0.00003 0.00000 -0.00677 -0.00688 5.03510 R20 5.10092 0.00004 0.00000 0.06171 0.06149 5.16241 R21 5.19980 -0.00002 0.00000 -0.06707 -0.06736 5.13244 R22 2.08020 -0.00013 0.00000 -0.00078 -0.00078 2.07942 R23 2.64115 -0.00037 0.00000 -0.00238 -0.00240 2.63875 R24 5.11141 -0.00007 0.00000 -0.00084 -0.00069 5.11072 R25 2.08010 -0.00014 0.00000 -0.00068 -0.00068 2.07942 R26 5.12036 -0.00009 0.00000 -0.00621 -0.00603 5.11433 R27 4.83695 0.00000 0.00000 0.00291 0.00294 4.83989 R28 4.83749 0.00001 0.00000 -0.00102 -0.00104 4.83646 R29 2.06527 0.00007 0.00000 0.00037 0.00042 2.06569 R30 2.66126 0.00000 0.00000 0.00040 0.00008 2.66134 R31 2.81418 0.00021 0.00000 0.00097 0.00092 2.81510 R32 2.06495 0.00006 0.00000 0.00064 0.00067 2.06562 R33 2.81325 0.00019 0.00000 0.00158 0.00156 2.81480 R34 2.66303 -0.00011 0.00000 -0.00082 -0.00072 2.66231 R35 2.30703 -0.00057 0.00000 -0.00129 -0.00129 2.30574 R36 2.66269 -0.00008 0.00000 -0.00053 -0.00043 2.66226 R37 2.30684 -0.00046 0.00000 -0.00095 -0.00095 2.30590 A1 1.98237 -0.00008 0.00000 -0.00095 -0.00136 1.98102 A2 1.87654 0.00002 0.00000 -0.00335 -0.00292 1.87362 A3 1.92061 0.00001 0.00000 0.00158 0.00146 1.92208 A4 1.90381 0.00002 0.00000 -0.00080 -0.00066 1.90314 A5 1.91892 0.00004 0.00000 0.00103 0.00135 1.92027 A6 1.56623 -0.00006 0.00000 -0.02052 -0.02062 1.54561 A7 1.81752 -0.00003 0.00000 -0.02988 -0.03000 1.78753 A8 1.85682 -0.00001 0.00000 0.00260 0.00224 1.85906 A9 2.75253 0.00002 0.00000 0.00701 0.00611 2.75863 A10 2.55152 0.00001 0.00000 0.03297 0.03284 2.58436 A11 0.95726 -0.00001 0.00000 0.01898 0.01930 0.97656 A12 2.09571 -0.00001 0.00000 -0.00358 -0.00351 2.09220 A13 2.02816 -0.00005 0.00000 0.00089 0.00085 2.02901 A14 2.09279 0.00006 0.00000 0.00133 0.00133 2.09412 A15 2.15853 -0.00002 0.00000 0.00016 0.00013 2.15866 A16 1.41925 -0.00002 0.00000 0.00464 0.00463 1.42388 A17 2.08866 0.00001 0.00000 0.00542 0.00547 2.09414 A18 2.03074 -0.00006 0.00000 -0.00181 -0.00183 2.02891 A19 2.09492 0.00005 0.00000 -0.00133 -0.00134 2.09358 A20 2.16094 0.00000 0.00000 -0.00202 -0.00205 2.15890 A21 1.42733 -0.00002 0.00000 -0.00329 -0.00330 1.42404 A22 1.98122 -0.00008 0.00000 0.00085 0.00040 1.98162 A23 1.90143 0.00003 0.00000 0.00203 0.00210 1.90353 A24 1.92000 0.00004 0.00000 -0.00043 -0.00015 1.91985 A25 1.53346 -0.00003 0.00000 0.02007 0.01993 1.55339 A26 1.76814 -0.00001 0.00000 0.02992 0.02978 1.79792 A27 1.87268 0.00000 0.00000 0.00176 0.00225 1.87493 A28 1.92385 0.00001 0.00000 -0.00261 -0.00267 1.92118 A29 1.86000 0.00000 0.00000 -0.00163 -0.00196 1.85804 A30 2.76306 0.00000 0.00000 -0.00420 -0.00511 2.75795 A31 2.60631 -0.00002 0.00000 -0.03415 -0.03421 2.57209 A32 0.98850 -0.00003 0.00000 -0.02286 -0.02256 0.96593 A33 2.10675 -0.00003 0.00000 0.00004 0.00007 2.10682 A34 2.06335 0.00009 0.00000 0.00025 0.00014 2.06350 A35 2.10043 -0.00007 0.00000 -0.00051 -0.00043 2.10000 A36 2.07264 -0.00003 0.00000 -0.00279 -0.00275 2.06989 A37 1.57263 0.00004 0.00000 0.00101 0.00094 1.57357 A38 2.06212 0.00008 0.00000 0.00160 0.00150 2.06363 A39 2.10800 -0.00002 0.00000 -0.00117 -0.00115 2.10685 A40 2.10058 -0.00006 0.00000 -0.00079 -0.00071 2.09987 A41 1.57282 0.00003 0.00000 -0.00031 -0.00038 1.57244 A42 2.07360 -0.00002 0.00000 -0.00217 -0.00214 2.07147 A43 0.95677 -0.00002 0.00000 -0.00251 -0.00247 0.95430 A44 0.86148 -0.00004 0.00000 -0.00118 -0.00115 0.86033 A45 1.58166 0.00005 0.00000 0.01219 0.01210 1.59376 A46 2.32316 0.00004 0.00000 -0.00585 -0.00581 2.31735 A47 0.89183 -0.00001 0.00000 -0.00933 -0.00926 0.88258 A48 1.87423 -0.00001 0.00000 0.00491 0.00483 1.87906 A49 1.74998 0.00006 0.00000 -0.00483 -0.00478 1.74520 A50 1.35561 -0.00001 0.00000 -0.00748 -0.00746 1.34816 A51 0.99047 -0.00004 0.00000 -0.01067 -0.01057 0.97989 A52 0.92598 -0.00002 0.00000 -0.00905 -0.00873 0.91725 A53 1.71391 0.00007 0.00000 0.02305 0.02283 1.73673 A54 2.56757 0.00004 0.00000 -0.02183 -0.02178 2.54579 A55 0.84602 0.00002 0.00000 0.00039 0.00039 0.84641 A56 2.08026 -0.00001 0.00000 0.00120 0.00112 2.08138 A57 1.57225 -0.00005 0.00000 -0.00287 -0.00287 1.56938 A58 1.42133 0.00005 0.00000 0.00227 0.00242 1.42374 A59 1.28419 -0.00002 0.00000 0.00555 0.00558 1.28977 A60 2.31472 -0.00001 0.00000 0.00507 0.00492 2.31964 A61 1.57805 0.00008 0.00000 -0.01056 -0.01052 1.56752 A62 2.20211 0.00007 0.00000 -0.00027 -0.00028 2.20183 A63 2.10262 0.00003 0.00000 0.00055 0.00044 2.10307 A64 1.86745 -0.00011 0.00000 -0.00053 -0.00041 1.86704 A65 0.87679 0.00001 0.00000 0.01008 0.01013 0.88691 A66 1.88067 0.00000 0.00000 -0.00441 -0.00452 1.87615 A67 1.73349 0.00005 0.00000 0.01339 0.01347 1.74696 A68 0.95159 -0.00002 0.00000 0.00356 0.00360 0.95519 A69 0.85987 -0.00002 0.00000 0.00091 0.00093 0.86081 A70 1.60149 0.00004 0.00000 -0.01097 -0.01108 1.59041 A71 2.30510 0.00004 0.00000 0.01502 0.01511 2.32021 A72 1.34197 0.00000 0.00000 0.00938 0.00937 1.35134 A73 0.97393 -0.00001 0.00000 0.01038 0.01048 0.98440 A74 1.75168 0.00006 0.00000 -0.02036 -0.02063 1.73105 A75 0.91219 -0.00003 0.00000 0.00394 0.00429 0.91648 A76 2.52442 0.00006 0.00000 0.02799 0.02815 2.55257 A77 0.84568 0.00000 0.00000 -0.00011 -0.00013 0.84555 A78 1.56534 -0.00003 0.00000 0.00247 0.00245 1.56779 A79 2.08240 -0.00001 0.00000 -0.00184 -0.00192 2.08048 A80 1.41887 0.00005 0.00000 0.00591 0.00605 1.42492 A81 2.32112 0.00000 0.00000 -0.00455 -0.00473 2.31639 A82 1.29581 -0.00001 0.00000 -0.00644 -0.00641 1.28939 A83 1.55235 0.00007 0.00000 0.01744 0.01750 1.56985 A84 2.20194 0.00004 0.00000 0.00012 0.00012 2.20206 A85 1.86836 -0.00011 0.00000 -0.00131 -0.00123 1.86712 A86 2.10545 0.00005 0.00000 -0.00180 -0.00189 2.10356 A87 1.90181 0.00021 0.00000 0.00196 0.00186 1.90366 A88 2.35229 0.00002 0.00000 -0.00014 -0.00008 2.35220 A89 2.02906 -0.00023 0.00000 -0.00183 -0.00178 2.02728 A90 1.90206 0.00020 0.00000 0.00166 0.00154 1.90360 A91 2.35207 0.00001 0.00000 -0.00008 -0.00002 2.35206 A92 2.02901 -0.00021 0.00000 -0.00158 -0.00152 2.02749 A93 1.88503 -0.00020 0.00000 -0.00174 -0.00172 1.88331 D1 -0.53654 0.00003 0.00000 -0.03351 -0.03343 -0.56996 D2 2.98898 0.00000 0.00000 -0.03009 -0.03012 2.95886 D3 1.57155 0.00002 0.00000 -0.03745 -0.03713 1.53441 D4 -1.18612 0.00000 0.00000 -0.03402 -0.03383 -1.21995 D5 -2.69625 0.00002 0.00000 -0.03539 -0.03533 -2.73159 D6 0.82927 0.00000 0.00000 -0.03197 -0.03203 0.79723 D7 -0.03747 0.00002 0.00000 0.04748 0.04745 0.00998 D8 2.04790 0.00000 0.00000 0.05165 0.05202 2.09992 D9 -2.20234 0.00004 0.00000 0.05061 0.05079 -2.15156 D10 -0.84929 0.00000 0.00000 0.03049 0.03055 -0.81873 D11 -1.18315 0.00001 0.00000 0.03539 0.03553 -1.14761 D12 -2.13014 0.00003 0.00000 0.05292 0.05250 -2.07764 D13 -0.04478 0.00001 0.00000 0.05709 0.05707 0.01229 D14 1.98816 0.00005 0.00000 0.05605 0.05584 2.04400 D15 -2.94196 0.00001 0.00000 0.03593 0.03561 -2.90636 D16 3.00736 0.00002 0.00000 0.04083 0.04059 3.04795 D17 2.12317 0.00001 0.00000 0.04966 0.04942 2.17259 D18 -2.07465 -0.00002 0.00000 0.05383 0.05399 -2.02066 D19 -0.04171 0.00002 0.00000 0.05279 0.05276 0.01105 D20 1.31135 -0.00001 0.00000 0.03267 0.03252 1.34388 D21 0.97749 -0.00001 0.00000 0.03757 0.03751 1.01500 D22 0.79884 0.00002 0.00000 0.03177 0.03167 0.83050 D23 2.88420 0.00000 0.00000 0.03594 0.03624 2.92044 D24 -1.36604 0.00004 0.00000 0.03490 0.03500 -1.33104 D25 -0.01298 0.00001 0.00000 0.01478 0.01477 0.00179 D26 -0.34684 0.00001 0.00000 0.01968 0.01975 -0.32709 D27 1.12308 0.00002 0.00000 0.03741 0.03723 1.16031 D28 -3.07473 -0.00001 0.00000 0.04158 0.04180 -3.03294 D29 -1.04179 0.00003 0.00000 0.04054 0.04056 -1.00123 D30 0.31126 0.00000 0.00000 0.02042 0.02033 0.33160 D31 -0.02260 0.00000 0.00000 0.02532 0.02531 0.00272 D32 -1.53972 0.00008 0.00000 -0.01660 -0.01652 -1.55625 D33 -2.62814 0.00004 0.00000 -0.01905 -0.01894 -2.64708 D34 0.02520 -0.00001 0.00000 -0.02874 -0.02866 -0.00346 D35 -1.96870 0.00008 0.00000 -0.03802 -0.03797 -2.00667 D36 1.04830 0.00003 0.00000 -0.08788 -0.08809 0.96021 D37 -0.04012 -0.00002 0.00000 -0.09033 -0.09050 -0.13062 D38 2.61322 -0.00006 0.00000 -0.10002 -0.10023 2.51299 D39 0.61932 0.00003 0.00000 -0.10930 -0.10953 0.50979 D40 -2.72482 0.00000 0.00000 0.00174 0.00167 -2.72316 D41 0.58641 0.00002 0.00000 0.00322 0.00315 0.58956 D42 0.01864 -0.00001 0.00000 -0.00196 -0.00192 0.01672 D43 -2.95331 0.00002 0.00000 -0.00048 -0.00044 -2.95375 D44 1.76430 0.00000 0.00000 0.00565 0.00567 1.76996 D45 -1.20766 0.00003 0.00000 0.00713 0.00715 -1.20051 D46 1.99793 0.00003 0.00000 0.01498 0.01497 2.01291 D47 0.59247 -0.00004 0.00000 -0.03738 -0.03745 0.55502 D48 -1.50922 -0.00004 0.00000 -0.04165 -0.04189 -1.55111 D49 2.75525 -0.00004 0.00000 -0.03933 -0.03942 2.71584 D50 -2.93886 -0.00003 0.00000 -0.03160 -0.03153 -2.97038 D51 1.24263 -0.00002 0.00000 -0.03587 -0.03597 1.20667 D52 -0.77607 -0.00002 0.00000 -0.03355 -0.03350 -0.80957 D53 -0.59361 -0.00002 0.00000 0.00630 0.00642 -0.58720 D54 2.71649 0.00000 0.00000 0.00876 0.00888 2.72537 D55 2.95214 -0.00001 0.00000 0.00033 0.00031 2.95244 D56 -0.02094 0.00000 0.00000 0.00280 0.00277 -0.01817 D57 1.19181 -0.00003 0.00000 0.00744 0.00743 1.19924 D58 -1.78127 -0.00001 0.00000 0.00990 0.00989 -1.77138 D59 1.56733 -0.00007 0.00000 -0.01751 -0.01756 1.54977 D60 2.65896 -0.00005 0.00000 -0.02012 -0.02023 2.63872 D61 0.02512 -0.00001 0.00000 -0.02856 -0.02859 -0.00347 D62 2.03253 -0.00010 0.00000 -0.03466 -0.03484 1.99769 D63 -0.90639 -0.00007 0.00000 -0.09331 -0.09310 -0.99949 D64 0.18524 -0.00005 0.00000 -0.09592 -0.09577 0.08947 D65 -2.44860 -0.00001 0.00000 -0.10436 -0.10413 -2.55273 D66 -0.44119 -0.00010 0.00000 -0.11046 -0.11038 -0.55157 D67 0.95797 -0.00003 0.00000 0.01066 0.01067 0.96864 D68 -0.00825 0.00001 0.00000 0.01020 0.01021 0.00195 D69 2.96557 -0.00001 0.00000 0.00771 0.00771 2.97328 D70 0.80084 0.00002 0.00000 0.01090 0.01088 0.81171 D71 -2.98084 0.00002 0.00000 0.01162 0.01163 -2.96921 D72 -0.00702 0.00001 0.00000 0.00913 0.00914 0.00212 D73 -2.17175 0.00004 0.00000 0.01232 0.01230 -2.15945 D74 -0.81748 -0.00001 0.00000 0.00871 0.00876 -0.80872 D75 2.15634 -0.00003 0.00000 0.00622 0.00626 2.16260 D76 -0.00839 0.00000 0.00000 0.00942 0.00943 0.00104 D77 -2.49779 0.00002 0.00000 -0.00221 -0.00221 -2.49999 D78 -2.36386 0.00002 0.00000 0.00530 0.00522 -2.35865 D79 -1.38278 -0.00002 0.00000 -0.00237 -0.00236 -1.38513 D80 -1.76654 -0.00002 0.00000 -0.02107 -0.02106 -1.78760 D81 2.20234 -0.00007 0.00000 -0.01917 -0.01910 2.18324 D82 0.33167 0.00004 0.00000 -0.01898 -0.01902 0.31265 D83 1.59920 0.00009 0.00000 -0.00119 -0.00125 1.59796 D84 1.73312 0.00008 0.00000 0.00632 0.00618 1.73930 D85 2.71421 0.00004 0.00000 -0.00134 -0.00140 2.71281 D86 2.33045 0.00004 0.00000 -0.02004 -0.02010 2.31035 D87 0.01614 0.00000 0.00000 -0.01814 -0.01813 -0.00200 D88 -1.85453 0.00010 0.00000 -0.01795 -0.01806 -1.87258 D89 -1.59627 -0.00007 0.00000 -0.00273 -0.00267 -1.59894 D90 -1.74176 -0.00007 0.00000 0.00389 0.00407 -1.73770 D91 -2.71250 -0.00005 0.00000 -0.00176 -0.00171 -2.71420 D92 0.01611 0.00000 0.00000 -0.01809 -0.01810 -0.00199 D93 -2.29384 -0.00003 0.00000 -0.01918 -0.01913 -2.31297 D94 1.88892 -0.00011 0.00000 -0.02013 -0.02005 1.86887 D95 2.50004 -0.00002 0.00000 -0.00072 -0.00072 2.49931 D96 2.35454 -0.00001 0.00000 0.00590 0.00601 2.36056 D97 1.38381 0.00001 0.00000 0.00025 0.00024 1.38405 D98 -2.17077 0.00005 0.00000 -0.01608 -0.01616 -2.18693 D99 1.80247 0.00002 0.00000 -0.01717 -0.01719 1.78528 D100 -0.29796 -0.00005 0.00000 -0.01812 -0.01810 -0.31606 D101 -0.52469 -0.00001 0.00000 0.01768 0.01767 -0.50702 D102 -0.01403 0.00000 0.00000 0.01595 0.01597 0.00194 D103 0.37201 0.00001 0.00000 0.02299 0.02290 0.39491 D104 -0.96507 0.00002 0.00000 0.01197 0.01203 -0.95304 D105 -0.54190 -0.00003 0.00000 0.02681 0.02677 -0.51513 D106 1.25226 0.00001 0.00000 0.01180 0.01173 1.26399 D107 -2.37520 -0.00002 0.00000 0.00494 0.00487 -2.37033 D108 -0.01911 -0.00001 0.00000 0.02021 0.02022 0.00111 D109 0.49154 0.00001 0.00000 0.01848 0.01852 0.51006 D110 0.87758 0.00002 0.00000 0.02552 0.02545 0.90303 D111 -0.45949 0.00003 0.00000 0.01451 0.01457 -0.44492 D112 -0.03633 -0.00002 0.00000 0.02934 0.02932 -0.00701 D113 1.75783 0.00001 0.00000 0.01434 0.01428 1.77211 D114 -1.86962 -0.00002 0.00000 0.00748 0.00742 -1.86221 D115 -0.92151 -0.00001 0.00000 0.02374 0.02381 -0.89770 D116 -0.41086 0.00000 0.00000 0.02202 0.02210 -0.38875 D117 -0.02481 0.00001 0.00000 0.02906 0.02904 0.00422 D118 -1.36189 0.00002 0.00000 0.01804 0.01816 -1.34373 D119 -0.93873 -0.00003 0.00000 0.03287 0.03291 -0.90582 D120 0.85543 0.00000 0.00000 0.01787 0.01787 0.87330 D121 -2.77202 -0.00003 0.00000 0.01101 0.01101 -2.76102 D122 0.43206 -0.00003 0.00000 0.01506 0.01500 0.44705 D123 0.94271 -0.00002 0.00000 0.01333 0.01329 0.95601 D124 1.32875 0.00000 0.00000 0.02037 0.02023 1.34898 D125 -0.00832 0.00000 0.00000 0.00935 0.00935 0.00103 D126 0.41484 -0.00005 0.00000 0.02419 0.02410 0.43894 D127 2.20900 -0.00001 0.00000 0.00919 0.00906 2.21806 D128 -1.41846 -0.00004 0.00000 0.00232 0.00220 -1.41626 D129 -0.01976 0.00002 0.00000 0.02978 0.02981 0.01005 D130 0.49089 0.00003 0.00000 0.02805 0.02811 0.51900 D131 0.87694 0.00004 0.00000 0.03509 0.03504 0.91198 D132 -0.46014 0.00005 0.00000 0.02408 0.02417 -0.43597 D133 -0.03698 0.00000 0.00000 0.03891 0.03891 0.00193 D134 1.75718 0.00003 0.00000 0.02391 0.02387 1.78105 D135 -1.87027 0.00000 0.00000 0.01705 0.01701 -1.85326 D136 -1.78879 -0.00001 0.00000 0.01622 0.01627 -1.77252 D137 -1.27814 0.00000 0.00000 0.01449 0.01457 -1.26357 D138 -0.89210 0.00001 0.00000 0.02153 0.02150 -0.87059 D139 -2.22917 0.00002 0.00000 0.01051 0.01063 -2.21854 D140 -1.80601 -0.00003 0.00000 0.02535 0.02537 -1.78064 D141 -0.01185 0.00000 0.00000 0.01034 0.01033 -0.00152 D142 2.64388 -0.00003 0.00000 0.00348 0.00347 2.64735 D143 1.84695 0.00002 0.00000 0.01658 0.01666 1.86361 D144 2.35761 0.00003 0.00000 0.01485 0.01496 2.37256 D145 2.74365 0.00004 0.00000 0.02189 0.02189 2.76554 D146 1.40657 0.00005 0.00000 0.01087 0.01102 1.41759 D147 1.82973 0.00000 0.00000 0.02571 0.02576 1.85549 D148 -2.65929 0.00003 0.00000 0.01070 0.01072 -2.64857 D149 -0.00356 0.00000 0.00000 0.00384 0.00386 0.00030 D150 1.87348 -0.00002 0.00000 0.01217 0.01217 1.88566 D151 -1.27911 -0.00001 0.00000 0.01228 0.01234 -1.26677 D152 1.94916 -0.00001 0.00000 0.00129 0.00129 1.95045 D153 -1.20343 -0.00001 0.00000 0.00141 0.00146 -1.20197 D154 2.41107 0.00002 0.00000 0.01472 0.01415 2.42522 D155 -0.74152 0.00002 0.00000 0.01483 0.01432 -0.72720 D156 1.52253 -0.00001 0.00000 -0.00420 -0.00415 1.51838 D157 -1.63007 -0.00001 0.00000 -0.00409 -0.00398 -1.63405 D158 2.35702 0.00000 0.00000 -0.00125 -0.00128 2.35574 D159 -0.79558 0.00000 0.00000 -0.00114 -0.00111 -0.79669 D160 -2.68505 0.00002 0.00000 -0.00137 -0.00134 -2.68639 D161 0.44554 0.00002 0.00000 -0.00126 -0.00117 0.44437 D162 -0.00377 0.00001 0.00000 -0.00196 -0.00193 -0.00570 D163 3.12683 0.00001 0.00000 -0.00185 -0.00176 3.12506 D164 -1.94386 0.00000 0.00000 -0.00464 -0.00465 -1.94851 D165 1.20769 0.00001 0.00000 -0.00379 -0.00379 1.20390 D166 -1.88681 0.00001 0.00000 0.00372 0.00380 -1.88301 D167 1.26473 0.00002 0.00000 0.00457 0.00467 1.26940 D168 -2.42014 -0.00003 0.00000 -0.00469 -0.00460 -2.42474 D169 0.73140 -0.00002 0.00000 -0.00384 -0.00373 0.72767 D170 -1.50827 -0.00002 0.00000 -0.00922 -0.00928 -1.51755 D171 1.64327 -0.00001 0.00000 -0.00837 -0.00842 1.63486 D172 -2.34722 -0.00001 0.00000 -0.00647 -0.00651 -2.35373 D173 0.80432 0.00000 0.00000 -0.00562 -0.00564 0.79868 D174 0.00978 -0.00001 0.00000 -0.00452 -0.00459 0.00519 D175 -3.12186 -0.00001 0.00000 -0.00367 -0.00372 -3.12558 D176 2.69783 -0.00004 0.00000 -0.01029 -0.01033 2.68750 D177 -0.43382 -0.00003 0.00000 -0.00944 -0.00946 -0.44328 D178 -0.01213 0.00002 0.00000 0.00329 0.00337 -0.00876 D179 3.12159 0.00001 0.00000 0.00262 0.00269 3.12428 D180 0.00991 -0.00001 0.00000 -0.00089 -0.00097 0.00894 D181 -3.12298 -0.00002 0.00000 -0.00099 -0.00110 -3.12408 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.098496 0.001800 NO RMS Displacement 0.014321 0.001200 NO Predicted change in Energy=-4.148101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402077 -0.787403 -0.494036 2 6 0 1.285766 -1.370614 0.302918 3 6 0 1.316799 1.343462 0.307664 4 6 0 2.414920 0.737061 -0.497509 5 1 0 3.365672 -1.162046 -0.046725 6 1 0 2.367710 -1.173967 -1.547585 7 1 0 3.390031 1.097799 -0.063835 8 1 0 2.375370 1.119015 -1.552627 9 6 0 0.823566 -0.708223 1.437892 10 1 0 0.309250 -1.259066 2.239698 11 6 0 0.840726 0.688036 1.440671 12 1 0 0.341725 1.248008 2.245820 13 1 0 1.179818 2.432325 0.203365 14 1 0 1.123702 -2.455556 0.193914 15 6 0 -0.272803 -0.697334 -1.034364 16 1 0 0.147487 -1.345244 -1.807971 17 6 0 -0.258842 0.710918 -1.032173 18 1 0 0.175321 1.352946 -1.802971 19 6 0 -1.452351 1.156527 -0.260378 20 6 0 -1.475322 -1.121510 -0.264177 21 8 0 -2.156999 0.023724 0.192434 22 8 0 -1.927541 2.240110 0.037609 23 8 0 -1.972226 -2.196476 0.029914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490443 0.000000 3 C 2.522129 2.714257 0.000000 4 C 1.524522 2.521501 1.490602 0.000000 5 H 1.126481 2.119378 3.255924 2.171116 0.000000 6 H 1.122755 2.152588 3.299062 2.181036 1.802401 7 H 2.171431 3.264277 2.120531 1.126520 2.260041 8 H 2.180770 3.290675 2.152122 1.122821 2.907177 9 C 2.496059 1.393038 2.393764 2.892582 2.978648 10 H 3.475010 2.171899 3.394270 3.988819 3.818228 11 C 2.890991 2.393863 1.392816 2.497406 3.465617 12 H 3.986823 3.394592 2.171712 3.476357 4.495373 13 H 3.513820 3.805716 1.102390 2.211475 4.214262 14 H 2.211391 1.102382 3.805623 3.512566 2.599520 15 C 2.730394 2.161196 2.914227 3.093471 3.798669 16 H 2.668481 2.398369 3.615569 3.345828 3.673181 17 C 3.100814 2.915657 2.162850 2.726822 4.197166 18 H 3.354526 3.617406 2.399550 2.664460 4.425824 19 C 4.323202 3.768425 2.832986 3.897175 5.351147 20 C 3.898549 2.829709 3.768160 4.317722 4.846045 21 O 4.681276 3.716048 3.717830 4.678389 5.653595 22 O 5.309809 4.840770 3.376781 4.626281 6.292844 23 O 4.625423 3.372104 4.840040 5.303854 5.437745 6 7 8 9 10 6 H 0.000000 7 H 2.899582 0.000000 8 H 2.293001 1.801802 0.000000 9 C 3.393283 3.479029 3.832767 0.000000 10 H 4.311382 4.511352 4.930097 1.100383 0.000000 11 C 3.837761 2.988378 3.391270 1.396367 2.170741 12 H 4.935636 3.827432 4.310517 2.170658 2.507292 13 H 4.181179 2.595650 2.497526 3.393231 4.304755 14 H 2.494563 4.222442 4.170688 2.165811 2.506024 15 C 2.731829 4.192945 3.252775 2.704476 3.372509 16 H 2.241992 4.418661 3.331852 3.376167 4.051817 17 C 3.273717 3.794949 2.715970 3.047423 3.861180 18 H 3.355157 3.663885 2.226569 3.895103 4.814947 19 C 4.656284 4.846726 4.040145 3.397236 3.897270 20 C 4.052010 5.351368 4.637660 2.890109 3.077825 21 O 4.993508 5.655869 4.978682 3.312201 3.452423 22 O 5.711212 5.439829 4.722367 4.268730 4.700709 23 O 4.729595 6.294032 5.691969 3.466086 3.311648 11 12 13 14 15 11 C 0.000000 12 H 1.100379 0.000000 13 H 2.165284 2.505320 0.000000 14 H 3.393619 4.305600 4.888212 0.000000 15 C 3.047129 3.862850 3.665630 2.559344 0.000000 16 H 3.894674 4.816213 4.402409 2.488640 1.093115 17 C 2.706388 3.375557 2.561160 3.666235 1.408323 18 H 3.377289 4.053568 2.489871 4.403596 2.234998 19 C 2.893312 3.083522 2.961593 4.459773 2.329633 20 C 3.397799 3.900815 4.460729 2.957102 1.489686 21 O 3.314478 3.458163 4.115316 4.112157 2.361176 22 O 3.469989 3.318137 3.117708 5.602125 3.537776 23 O 4.268881 4.704155 5.602791 3.111075 2.503628 16 17 18 19 20 16 H 0.000000 17 C 2.234898 0.000000 18 H 2.698338 1.093081 0.000000 19 C 3.348640 1.489530 2.251109 0.000000 20 C 2.250970 2.329685 3.348946 2.278156 0.000000 21 O 3.344600 2.361122 3.344875 1.408833 1.408807 22 O 4.535049 2.503481 2.932034 1.220145 3.405300 23 O 2.931825 3.537888 4.535396 3.405462 1.220227 21 22 23 21 O 0.000000 22 O 2.233605 0.000000 23 O 2.233795 4.436818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405489 -0.760679 -0.512602 2 6 0 1.304151 -1.356000 0.296144 3 6 0 1.303155 1.358257 0.297401 4 6 0 2.400281 0.763825 -0.517989 5 1 0 3.377857 -1.123344 -0.074500 6 1 0 2.365187 -1.148980 -1.565302 7 1 0 3.375338 1.136607 -0.094498 8 1 0 2.345699 1.143925 -1.573106 9 6 0 0.845499 -0.697650 1.434901 10 1 0 0.345750 -1.253492 2.242449 11 6 0 0.846184 0.698717 1.435874 12 1 0 0.348656 1.253796 2.245311 13 1 0 1.152283 2.445291 0.193201 14 1 0 1.153841 -2.442919 0.190035 15 6 0 -0.275525 -0.702890 -1.026292 16 1 0 0.144656 -1.346790 -1.803299 17 6 0 -0.278186 0.705430 -1.025889 18 1 0 0.140651 1.351544 -1.801736 19 6 0 -1.469120 1.137913 -0.242734 20 6 0 -1.465206 -1.140239 -0.243636 21 8 0 -2.155781 -0.002545 0.218420 22 8 0 -1.954086 2.216194 0.058715 23 8 0 -1.946414 -2.220617 0.056662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586540 0.8577514 0.6508357 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6270598061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514960991447E-01 A.U. after 14 cycles Convg = 0.5869D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091799 0.000925414 0.000004640 2 6 0.000009260 -0.000144945 -0.000253012 3 6 0.000091594 0.000142030 -0.000472764 4 6 0.000186006 -0.000761188 0.000017548 5 1 -0.000116354 0.000110988 -0.000270093 6 1 -0.000015518 0.000265940 0.000320829 7 1 -0.000211452 -0.000175895 -0.000183004 8 1 0.000053918 -0.000225684 0.000287907 9 6 -0.000090531 -0.000748245 0.000071124 10 1 -0.000033467 -0.000137104 0.000197647 11 6 -0.000059072 0.000660453 0.000110005 12 1 -0.000057627 0.000146299 0.000181291 13 1 0.000031369 0.000004387 -0.000017142 14 1 -0.000011468 -0.000007107 0.000023704 15 6 -0.000174992 -0.000322062 0.000043088 16 1 -0.000025759 0.000083725 0.000081975 17 6 -0.000083198 0.000205202 0.000203181 18 1 -0.000120817 -0.000053251 0.000082396 19 6 0.000350517 -0.000376563 -0.000298465 20 6 0.000276308 0.000295711 -0.000275551 21 8 0.000381069 -0.000061964 -0.000192563 22 8 -0.000258160 0.001004001 0.000187837 23 8 -0.000213425 -0.000830140 0.000149422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004001 RMS 0.000304320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001038046 RMS 0.000130396 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 30 31 33 34 35 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03448 0.00038 0.00228 0.00257 0.00455 Eigenvalues --- 0.00703 0.00912 0.01057 0.01391 0.01725 Eigenvalues --- 0.01810 0.02208 0.02376 0.02673 0.02763 Eigenvalues --- 0.02956 0.03114 0.03481 0.03626 0.04030 Eigenvalues --- 0.04064 0.04359 0.04937 0.05436 0.06201 Eigenvalues --- 0.06454 0.07031 0.07759 0.07868 0.09090 Eigenvalues --- 0.09218 0.09359 0.09490 0.10509 0.11725 Eigenvalues --- 0.13303 0.13708 0.16217 0.18792 0.21923 Eigenvalues --- 0.22615 0.24915 0.24995 0.25675 0.26406 Eigenvalues --- 0.26500 0.27742 0.27940 0.28194 0.30885 Eigenvalues --- 0.31083 0.31240 0.32743 0.33577 0.33736 Eigenvalues --- 0.34648 0.36210 0.38278 0.42815 0.49119 Eigenvalues --- 0.57637 0.95595 1.02902 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34534 -0.32417 -0.24065 -0.21824 -0.15702 R18 D41 R10 R5 D1 1 -0.15051 0.13567 -0.13527 -0.13447 -0.13356 RFO step: Lambda0=2.015227067D-07 Lambda=-1.81566374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226835 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00016 0.00000 0.00009 0.00009 2.81662 R2 2.88093 -0.00080 0.00000 -0.00336 -0.00336 2.87757 R3 2.12874 -0.00024 0.00000 -0.00080 -0.00080 2.12794 R4 2.12170 -0.00025 0.00000 -0.00072 -0.00070 2.12100 R5 5.15970 -0.00003 0.00000 -0.00373 -0.00374 5.15596 R6 5.04270 0.00002 0.00000 -0.00274 -0.00275 5.03995 R7 2.63246 0.00008 0.00000 0.00005 0.00005 2.63251 R8 2.08320 0.00000 0.00000 -0.00001 -0.00001 2.08319 R9 4.08407 -0.00003 0.00000 0.00239 0.00240 4.08646 R10 4.53226 -0.00005 0.00000 0.00241 0.00241 4.53467 R11 2.81683 0.00008 0.00000 -0.00016 -0.00016 2.81667 R12 2.63204 0.00018 0.00000 0.00047 0.00047 2.63251 R13 2.08322 -0.00001 0.00000 -0.00005 -0.00005 2.08317 R14 4.08719 -0.00004 0.00000 -0.00057 -0.00057 4.08662 R15 4.53449 -0.00007 0.00000 0.00017 0.00018 4.53467 R16 2.12881 -0.00031 0.00000 -0.00090 -0.00090 2.12791 R17 2.12182 -0.00023 0.00000 -0.00086 -0.00086 2.12097 R18 5.15295 -0.00003 0.00000 0.00158 0.00158 5.15452 R19 5.03510 0.00004 0.00000 0.00186 0.00186 5.03696 R20 5.16241 -0.00012 0.00000 -0.01643 -0.01642 5.14598 R21 5.13244 -0.00008 0.00000 0.00792 0.00791 5.14035 R22 2.07942 0.00023 0.00000 0.00059 0.00059 2.08001 R23 2.63875 0.00070 0.00000 0.00199 0.00199 2.64074 R24 5.11072 0.00011 0.00000 0.00233 0.00233 5.11305 R25 2.07942 0.00023 0.00000 0.00058 0.00058 2.08000 R26 5.11433 0.00010 0.00000 0.00031 0.00032 5.11465 R27 4.83989 -0.00002 0.00000 -0.00053 -0.00053 4.83936 R28 4.83646 -0.00001 0.00000 0.00304 0.00305 4.83951 R29 2.06569 -0.00011 0.00000 -0.00038 -0.00037 2.06532 R30 2.66134 0.00025 0.00000 0.00027 0.00026 2.66161 R31 2.81510 -0.00028 0.00000 -0.00086 -0.00086 2.81424 R32 2.06562 -0.00011 0.00000 -0.00032 -0.00032 2.06530 R33 2.81480 -0.00026 0.00000 -0.00068 -0.00068 2.81413 R34 2.66231 0.00022 0.00000 0.00034 0.00034 2.66265 R35 2.30574 0.00104 0.00000 0.00091 0.00091 2.30665 R36 2.66226 0.00016 0.00000 0.00032 0.00032 2.66258 R37 2.30590 0.00085 0.00000 0.00074 0.00074 2.30664 A1 1.98102 0.00018 0.00000 0.00101 0.00099 1.98201 A2 1.87362 0.00001 0.00000 0.00180 0.00182 1.87544 A3 1.92208 -0.00003 0.00000 -0.00057 -0.00058 1.92150 A4 1.90314 -0.00010 0.00000 0.00070 0.00067 1.90381 A5 1.92027 -0.00010 0.00000 -0.00150 -0.00149 1.91878 A6 1.54561 0.00011 0.00000 0.00342 0.00341 1.54902 A7 1.78753 0.00007 0.00000 0.00449 0.00449 1.79202 A8 1.85906 0.00002 0.00000 -0.00149 -0.00147 1.85758 A9 2.75863 0.00002 0.00000 0.00101 0.00095 2.75958 A10 2.58436 0.00002 0.00000 -0.00629 -0.00628 2.57808 A11 0.97656 0.00001 0.00000 -0.00565 -0.00564 0.97092 A12 2.09220 -0.00003 0.00000 0.00089 0.00089 2.09309 A13 2.02901 0.00013 0.00000 0.00017 0.00018 2.02918 A14 2.09412 -0.00010 0.00000 -0.00030 -0.00030 2.09382 A15 2.15866 0.00002 0.00000 -0.00030 -0.00030 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1.86361 0.00005 0.00000 -0.00106 -0.00106 1.86255 D144 2.37256 0.00002 0.00000 -0.00122 -0.00121 2.37135 D145 2.76554 -0.00001 0.00000 -0.00202 -0.00202 2.76352 D146 1.41759 -0.00001 0.00000 -0.00082 -0.00082 1.41677 D147 1.85549 0.00007 0.00000 -0.00153 -0.00153 1.85397 D148 -2.64857 0.00001 0.00000 -0.00007 -0.00007 -2.64864 D149 0.00030 0.00000 0.00000 -0.00043 -0.00043 -0.00013 D150 1.88566 0.00000 0.00000 -0.00102 -0.00102 1.88464 D151 -1.26677 0.00001 0.00000 -0.00034 -0.00034 -1.26711 D152 1.95045 0.00002 0.00000 -0.00035 -0.00035 1.95011 D153 -1.20197 0.00003 0.00000 0.00033 0.00034 -1.20164 D154 2.42522 -0.00007 0.00000 -0.00039 -0.00040 2.42483 D155 -0.72720 -0.00005 0.00000 0.00029 0.00028 -0.72692 D156 1.51838 0.00001 0.00000 0.00026 0.00026 1.51864 D157 -1.63405 0.00002 0.00000 0.00094 0.00095 -1.63310 D158 2.35574 0.00000 0.00000 -0.00048 -0.00048 2.35526 D159 -0.79669 0.00002 0.00000 0.00020 0.00020 -0.79648 D160 -2.68639 0.00001 0.00000 0.00026 0.00026 -2.68614 D161 0.44437 0.00003 0.00000 0.00094 0.00094 0.44530 D162 -0.00570 -0.00001 0.00000 0.00024 0.00023 -0.00546 D163 3.12506 0.00000 0.00000 0.00092 0.00092 3.12598 D164 -1.94851 -0.00003 0.00000 -0.00011 -0.00011 -1.94862 D165 1.20390 -0.00004 0.00000 -0.00073 -0.00073 1.20317 D166 -1.88301 -0.00001 0.00000 -0.00068 -0.00067 -1.88369 D167 1.26940 -0.00002 0.00000 -0.00130 -0.00130 1.26809 D168 -2.42474 0.00005 0.00000 0.00027 0.00027 -2.42447 D169 0.72767 0.00005 0.00000 -0.00036 -0.00036 0.72731 D170 -1.51755 0.00000 0.00000 0.00038 0.00038 -1.51717 D171 1.63486 -0.00001 0.00000 -0.00025 -0.00025 1.63461 D172 -2.35373 -0.00001 0.00000 0.00005 0.00005 -2.35368 D173 0.79868 -0.00002 0.00000 -0.00058 -0.00058 0.79811 D174 0.00519 0.00001 0.00000 0.00049 0.00049 0.00568 D175 -3.12558 0.00000 0.00000 -0.00013 -0.00014 -3.12572 D176 2.68750 -0.00002 0.00000 0.00001 0.00001 2.68751 D177 -0.44328 -0.00002 0.00000 -0.00062 -0.00062 -0.44389 D178 -0.00876 -0.00002 0.00000 -0.00035 -0.00035 -0.00910 D179 3.12428 -0.00002 0.00000 0.00014 0.00014 3.12442 D180 0.00894 0.00002 0.00000 0.00008 0.00008 0.00902 D181 -3.12408 0.00001 0.00000 -0.00045 -0.00045 -3.12453 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.020125 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-9.039359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400210 -0.785611 -0.495651 2 6 0 1.286950 -1.370638 0.304328 3 6 0 1.315695 1.343703 0.307626 4 6 0 2.415610 0.737057 -0.494751 5 1 0 3.366086 -1.163760 -0.057375 6 1 0 2.359191 -1.167329 -1.550332 7 1 0 3.389591 1.094857 -0.057354 8 1 0 2.380625 1.120762 -1.548912 9 6 0 0.824125 -0.708550 1.439255 10 1 0 0.311733 -1.260065 2.242257 11 6 0 0.839215 0.688786 1.441065 12 1 0 0.339408 1.249101 2.245897 13 1 0 1.178338 2.432403 0.202385 14 1 0 1.126324 -2.455857 0.196034 15 6 0 -0.273174 -0.698850 -1.033940 16 1 0 0.146792 -1.347271 -1.807017 17 6 0 -0.258291 0.709532 -1.032897 18 1 0 0.176467 1.350087 -1.804342 19 6 0 -1.451412 1.157081 -0.262315 20 6 0 -1.475466 -1.122163 -0.263800 21 8 0 -2.156165 0.024453 0.191328 22 8 0 -1.925627 2.241973 0.034438 23 8 0 -1.972369 -2.197210 0.031621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490493 0.000000 3 C 2.520993 2.714496 0.000000 4 C 1.522746 2.520868 1.490517 0.000000 5 H 1.126055 2.120479 3.259555 2.169748 0.000000 6 H 1.122384 2.151929 3.293354 2.178101 1.800770 7 H 2.169594 3.260457 2.120419 1.126044 2.258739 8 H 2.178073 3.292066 2.151862 1.122368 2.900837 9 C 2.496766 1.393064 2.394571 2.891882 2.984742 10 H 3.476059 2.172291 3.395637 3.988234 3.824482 11 C 2.891612 2.394549 1.393066 2.496945 3.473086 12 H 3.987862 3.395668 2.172322 3.476198 4.504192 13 H 3.512241 3.805958 1.102366 2.211570 4.217358 14 H 2.211546 1.102375 3.805913 3.512000 2.598128 15 C 2.728417 2.162463 2.914846 3.095499 3.796582 16 H 2.667027 2.399642 3.616544 3.348731 3.668620 17 C 3.097049 2.915999 2.162547 2.727656 4.194875 18 H 3.349464 3.616905 2.399643 2.665445 4.420971 19 C 4.320126 3.769493 2.831350 3.896705 5.351317 20 C 3.897164 2.831158 3.767971 4.318624 4.846130 21 O 4.678535 3.716731 3.715880 4.677568 5.654110 22 O 5.306611 4.841947 3.374565 4.625057 6.293622 23 O 4.624940 3.373537 4.840001 5.304842 5.438294 6 7 8 9 10 6 H 0.000000 7 H 2.899689 0.000000 8 H 2.288192 1.800952 0.000000 9 C 3.391834 3.474728 3.833825 0.000000 10 H 4.310965 4.506338 4.931695 1.100694 0.000000 11 C 3.834573 2.985728 3.391535 1.397419 2.172134 12 H 4.932547 3.825229 4.310871 2.172100 2.509321 13 H 4.174267 2.597332 2.496585 3.394246 4.306554 14 H 2.496009 4.218312 4.172567 2.165642 2.506094 15 C 2.723138 4.193680 3.258655 2.705707 3.374988 16 H 2.234496 4.420526 3.338834 3.377132 4.053570 17 C 3.262141 3.795682 2.720158 3.048626 3.864049 18 H 3.341585 3.666234 2.230728 3.895942 4.817276 19 C 4.645704 4.845739 4.042420 3.399116 3.901814 20 C 4.044972 5.350381 4.642378 2.891296 3.081139 21 O 4.984192 5.653585 4.981244 3.313117 3.456417 22 O 5.700395 5.438368 4.723126 4.270858 4.705796 23 O 4.725001 6.292554 5.696980 3.466687 3.313951 11 12 13 14 15 11 C 0.000000 12 H 1.100688 0.000000 13 H 2.165533 2.505983 0.000000 14 H 3.394307 4.306726 4.888542 0.000000 15 C 3.047720 3.863561 3.666079 2.560957 0.000000 16 H 3.895512 4.817090 4.403149 2.490112 1.092918 17 C 2.706555 3.376221 2.560881 3.667032 1.408462 18 H 3.377753 4.054772 2.490402 4.403287 2.234690 19 C 2.892711 3.083282 2.959388 4.461853 2.329835 20 C 3.397624 3.900672 4.460375 2.959645 1.489234 21 O 3.312927 3.456718 4.113059 4.114206 2.360107 22 O 3.469199 3.317639 3.114332 5.604474 3.538428 23 O 4.268549 4.703656 5.602627 3.113812 2.503550 16 17 18 19 20 16 H 0.000000 17 C 2.234680 0.000000 18 H 2.697522 1.092909 0.000000 19 C 3.348453 1.489172 2.250575 0.000000 20 C 2.250315 2.329836 3.348757 2.279372 0.000000 21 O 3.343445 2.360082 3.343827 1.409012 1.408979 22 O 4.535257 2.503515 2.931786 1.220628 3.407199 23 O 2.931523 3.538419 4.535589 3.407207 1.220619 21 22 23 21 O 0.000000 22 O 2.234985 0.000000 23 O 2.234966 4.439430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402932 -0.759546 -0.515776 2 6 0 1.304813 -1.356865 0.295960 3 6 0 1.302571 1.357629 0.297968 4 6 0 2.400940 0.763198 -0.515592 5 1 0 3.377574 -1.126425 -0.087439 6 1 0 2.355308 -1.142219 -1.569834 7 1 0 3.375266 1.132313 -0.088487 8 1 0 2.350608 1.145968 -1.569472 9 6 0 0.846284 -0.699558 1.435401 10 1 0 0.348609 -1.256501 2.243894 11 6 0 0.845423 0.697861 1.436544 12 1 0 0.347646 1.252819 2.246329 13 1 0 1.151694 2.444638 0.193764 14 1 0 1.155480 -2.443901 0.189740 15 6 0 -0.276724 -0.703590 -1.026243 16 1 0 0.142560 -1.347545 -1.803412 17 6 0 -0.277926 0.704871 -1.025870 18 1 0 0.141435 1.349976 -1.802031 19 6 0 -1.468002 1.139134 -0.243074 20 6 0 -1.466023 -1.140236 -0.243476 21 8 0 -2.155009 -0.001251 0.218293 22 8 0 -1.951471 2.218683 0.058202 23 8 0 -1.947508 -2.220746 0.057493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577999 0.8580628 0.6508995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6181407889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515044285360E-01 A.U. after 12 cycles Convg = 0.6255D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042707 -0.000117440 -0.000006902 2 6 -0.000048330 0.000007031 0.000060231 3 6 -0.000045246 0.000002218 0.000078881 4 6 -0.000007719 0.000111886 0.000053694 5 1 0.000040532 -0.000025415 0.000026038 6 1 -0.000032958 -0.000032154 -0.000029165 7 1 0.000052609 0.000038777 0.000005966 8 1 0.000004915 0.000044656 -0.000033458 9 6 -0.000010087 0.000127407 -0.000031841 10 1 0.000040688 0.000045823 -0.000012196 11 6 0.000004345 -0.000120607 -0.000036541 12 1 0.000024217 -0.000041276 -0.000024233 13 1 0.000015625 0.000003268 -0.000017897 14 1 0.000005140 0.000006460 -0.000008086 15 6 -0.000064478 -0.000034009 -0.000097128 16 1 0.000063511 -0.000014052 0.000016926 17 6 0.000028877 -0.000040089 -0.000001150 18 1 -0.000000171 0.000024162 0.000004437 19 6 -0.000052796 0.000058934 0.000052607 20 6 -0.000041895 -0.000033307 0.000036840 21 8 -0.000017970 0.000013281 0.000016993 22 8 0.000047139 -0.000143791 -0.000029003 23 8 0.000036760 0.000118239 -0.000025015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143791 RMS 0.000050444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153166 RMS 0.000020555 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 30 31 33 34 35 36 37 38 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03388 -0.00007 0.00212 0.00362 0.00451 Eigenvalues --- 0.00658 0.00855 0.01068 0.01388 0.01717 Eigenvalues --- 0.01786 0.02202 0.02340 0.02666 0.02736 Eigenvalues --- 0.02935 0.03112 0.03268 0.03564 0.04012 Eigenvalues --- 0.04042 0.04346 0.04914 0.05340 0.06181 Eigenvalues --- 0.06450 0.07019 0.07757 0.07854 0.09085 Eigenvalues --- 0.09240 0.09403 0.09467 0.10523 0.11729 Eigenvalues --- 0.13292 0.13672 0.16222 0.18798 0.21956 Eigenvalues --- 0.22601 0.24927 0.24995 0.25689 0.26428 Eigenvalues --- 0.26501 0.27826 0.27959 0.28223 0.30886 Eigenvalues --- 0.31118 0.31242 0.32745 0.33577 0.33751 Eigenvalues --- 0.34654 0.36222 0.38285 0.42818 0.49268 Eigenvalues --- 0.57746 0.95596 1.03126 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34506 -0.32674 -0.24054 -0.22074 -0.15701 R18 R10 D41 D1 D53 1 -0.14953 -0.13977 0.13693 -0.13546 -0.13226 RFO step: Lambda0=6.322596838D-09 Lambda=-7.61234911D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.02861341 RMS(Int)= 0.00253593 Iteration 2 RMS(Cart)= 0.00128922 RMS(Int)= 0.00060404 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00060395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81662 -0.00001 0.00000 -0.00020 0.00018 2.81681 R2 2.87757 0.00013 0.00000 0.00947 0.01051 2.88808 R3 2.12794 0.00005 0.00000 0.00170 0.00170 2.12964 R4 2.12100 0.00003 0.00000 0.00364 0.00532 2.12632 R5 5.15596 0.00000 0.00000 -0.03068 -0.03153 5.12443 R6 5.03995 -0.00001 0.00000 -0.00247 -0.00316 5.03679 R7 2.63251 -0.00002 0.00000 -0.00052 -0.00044 2.63207 R8 2.08319 0.00000 0.00000 0.00006 0.00006 2.08325 R9 4.08646 0.00000 0.00000 -0.00124 -0.00096 4.08550 R10 4.53467 0.00000 0.00000 0.00642 0.00687 4.54153 R11 2.81667 -0.00001 0.00000 0.00030 0.00073 2.81740 R12 2.63251 -0.00003 0.00000 -0.00023 -0.00023 2.63228 R13 2.08317 0.00000 0.00000 -0.00048 -0.00048 2.08269 R14 4.08662 0.00001 0.00000 -0.00224 -0.00198 4.08464 R15 4.53467 0.00000 0.00000 0.00350 0.00377 4.53844 R16 2.12791 0.00006 0.00000 0.00377 0.00377 2.13169 R17 2.12097 0.00003 0.00000 0.00057 0.00194 2.12291 R18 5.15452 0.00001 0.00000 0.03936 0.03876 5.19329 R19 5.03696 0.00000 0.00000 0.02557 0.02520 5.06216 R20 5.14598 0.00000 0.00000 -0.13704 -0.13816 5.00783 R21 5.14035 0.00002 0.00000 0.15398 0.15320 5.29355 R22 2.08001 -0.00005 0.00000 -0.00192 -0.00192 2.07809 R23 2.64074 -0.00013 0.00000 -0.00657 -0.00672 2.63402 R24 5.11305 -0.00001 0.00000 -0.00328 -0.00273 5.11031 R25 2.08000 -0.00005 0.00000 -0.00233 -0.00233 2.07767 R26 5.11465 -0.00002 0.00000 0.00553 0.00599 5.12063 R27 4.83936 0.00001 0.00000 -0.01404 -0.01383 4.82553 R28 4.83951 0.00000 0.00000 0.00703 0.00723 4.84674 R29 2.06532 0.00002 0.00000 0.00043 0.00068 2.06599 R30 2.66161 0.00000 0.00000 0.00205 0.00073 2.66234 R31 2.81424 0.00001 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-0.44389 0.00001 0.00000 0.01668 0.01663 -0.42726 D178 -0.00910 0.00000 0.00000 -0.00367 -0.00343 -0.01253 D179 3.12442 0.00000 0.00000 -0.00164 -0.00144 3.12299 D180 0.00902 -0.00001 0.00000 -0.00282 -0.00307 0.00596 D181 -3.12453 -0.00001 0.00000 -0.00130 -0.00168 -3.12621 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.211599 0.001800 NO RMS Displacement 0.029142 0.001200 NO Predicted change in Energy=-6.665685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385868 -0.774368 -0.525139 2 6 0 1.298504 -1.369221 0.302900 3 6 0 1.297506 1.344630 0.305096 4 6 0 2.430481 0.751969 -0.461662 5 1 0 3.369059 -1.191192 -0.165109 6 1 0 2.279563 -1.112992 -1.592899 7 1 0 3.382263 1.068262 0.054619 8 1 0 2.467807 1.181735 -1.498928 9 6 0 0.835836 -0.709037 1.438714 10 1 0 0.343897 -1.266744 2.248807 11 6 0 0.822858 0.684765 1.436284 12 1 0 0.307103 1.236945 2.234965 13 1 0 1.142663 2.429860 0.191308 14 1 0 1.151865 -2.457330 0.203816 15 6 0 -0.278801 -0.719224 -1.025127 16 1 0 0.122542 -1.386032 -1.792945 17 6 0 -0.253092 0.689158 -1.050664 18 1 0 0.195888 1.311927 -1.828736 19 6 0 -1.442470 1.160390 -0.288229 20 6 0 -1.477195 -1.116976 -0.233522 21 8 0 -2.150268 0.043394 0.197513 22 8 0 -1.910978 2.253366 -0.016618 23 8 0 -1.977043 -2.180793 0.093104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490590 0.000000 3 C 2.522692 2.713852 0.000000 4 C 1.528307 2.522969 1.490905 0.000000 5 H 1.126955 2.130240 3.307993 2.178244 0.000000 6 H 1.125201 2.149927 3.256798 2.186447 1.797693 7 H 2.173524 3.216367 2.117860 1.128041 2.270151 8 H 2.186623 3.334851 2.156535 1.123394 2.867423 9 C 2.502715 1.392830 2.390769 2.879037 3.036764 10 H 3.479490 2.169868 3.392146 3.971860 3.870956 11 C 2.901594 2.393670 1.392945 2.488205 3.544970 12 H 3.998102 3.392323 2.171840 3.466372 4.586042 13 H 3.510831 3.803913 1.102110 2.213632 4.265664 14 H 2.210543 1.102407 3.806096 3.518141 2.579759 15 C 2.711732 2.161954 2.917830 3.134025 3.777468 16 H 2.665353 2.403276 3.638521 3.416130 3.636988 17 C 3.063037 2.911445 2.161500 2.748169 4.176110 18 H 3.293631 3.598360 2.401640 2.678778 4.370615 19 C 4.295996 3.776414 2.809527 3.898286 5.356856 20 C 3.889174 2.838289 3.748144 4.337619 4.847305 21 O 4.665564 3.728353 3.686724 4.681864 5.667333 22 O 5.280970 4.850361 3.350174 4.615249 6.306014 23 O 4.625500 3.381106 4.816245 5.323075 5.443050 6 7 8 9 10 6 H 0.000000 7 H 2.947563 0.000000 8 H 2.304352 1.806271 0.000000 9 C 3.382041 3.399823 3.855916 0.000000 10 H 4.304550 4.415696 4.954953 1.099678 0.000000 11 C 3.811806 2.933704 3.401221 1.393865 2.167484 12 H 4.905645 3.773456 4.314354 2.168046 2.503997 13 H 4.126468 2.624584 2.484094 3.391583 4.305369 14 H 2.511401 4.174533 4.227746 2.163648 2.500459 15 C 2.650028 4.214777 3.373721 2.704261 3.377302 16 H 2.183417 4.479155 3.490006 3.377977 4.049567 17 C 3.155330 3.818530 2.801226 3.055767 3.881811 18 H 3.205863 3.709365 2.299422 3.894876 4.826781 19 C 4.552358 4.837776 4.093472 3.415811 3.939370 20 C 3.995142 5.335974 4.737971 2.883211 3.082332 21 O 4.915914 5.628470 5.049788 3.320173 3.484986 22 O 5.601576 5.424753 4.745460 4.294043 4.754764 23 O 4.701224 6.267376 5.796366 3.448046 3.296863 11 12 13 14 15 11 C 0.000000 12 H 1.099454 0.000000 13 H 2.167393 2.509529 0.000000 14 H 3.391163 4.299634 4.887214 0.000000 15 C 3.040293 3.846828 3.662923 2.564784 0.000000 16 H 3.899559 4.810212 4.420287 2.488823 1.093277 17 C 2.709722 3.377758 2.553560 3.667152 1.408849 18 H 3.383309 4.065915 2.495343 4.387762 2.235329 19 C 2.886498 3.071380 2.919661 4.478903 2.330256 20 C 3.365230 3.849428 4.429919 2.983248 1.490299 21 O 3.284112 3.407998 4.066774 4.142190 2.361953 22 O 3.470632 3.320033 3.065796 5.623188 3.537991 23 O 4.225518 4.635281 5.567794 3.143055 2.504126 16 17 18 19 20 16 H 0.000000 17 C 2.235732 0.000000 18 H 2.699193 1.093079 0.000000 19 C 3.346296 1.489291 2.253961 0.000000 20 C 2.250189 2.329865 3.353131 2.278288 0.000000 21 O 3.342282 2.360982 3.349524 1.408760 1.408998 22 O 4.531640 2.502915 2.934103 1.219782 3.405058 23 O 2.932079 3.537914 4.540286 3.405097 1.219934 21 22 23 21 O 0.000000 22 O 2.233179 0.000000 23 O 2.233364 4.436008 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388865 -0.738001 -0.556924 2 6 0 1.316304 -1.362715 0.268426 3 6 0 1.281533 1.350338 0.324344 4 6 0 2.415025 0.787232 -0.463632 5 1 0 3.380293 -1.149388 -0.213615 6 1 0 2.277416 -1.056857 -1.630231 7 1 0 3.367291 1.105289 0.050669 8 1 0 2.437891 1.237769 -1.492470 9 6 0 0.855440 -0.730909 1.420990 10 1 0 0.377614 -1.310618 2.224053 11 6 0 0.825088 0.662397 1.446257 12 1 0 0.309529 1.192194 2.260083 13 1 0 1.112197 2.435556 0.233382 14 1 0 1.182360 -2.450427 0.149080 15 6 0 -0.280570 -0.706665 -1.032971 16 1 0 0.122289 -1.353111 -1.817233 17 6 0 -0.272624 0.702159 -1.030846 18 1 0 0.161718 1.345741 -1.800243 19 6 0 -1.461039 1.143242 -0.249115 20 6 0 -1.466924 -1.135016 -0.239199 21 8 0 -2.150582 0.008056 0.220445 22 8 0 -1.940717 2.224660 0.048062 23 8 0 -1.950600 -2.211281 0.070561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583728 0.8601202 0.6524182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7922343409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512613260694E-01 A.U. after 15 cycles Convg = 0.2462D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675779 0.002534559 -0.001504882 2 6 0.000494607 -0.000168524 -0.001319865 3 6 0.000929425 0.000461833 -0.001431137 4 6 0.000325209 -0.003125289 -0.000430304 5 1 -0.001111004 0.000954941 0.000613876 6 1 0.000377720 0.000968785 0.001202637 7 1 -0.000818652 -0.000237139 -0.001009085 8 1 -0.000358771 -0.000966182 0.001088533 9 6 0.000091608 -0.002668645 0.000370985 10 1 -0.000504339 -0.000548943 0.000556487 11 6 -0.000135931 0.002433688 0.000525459 12 1 -0.000415595 0.000550431 0.000658739 13 1 0.000028261 0.000099014 0.000103147 14 1 0.000030966 -0.000061631 -0.000139666 15 6 -0.000643897 -0.000253328 0.000691546 16 1 -0.000049497 0.000060175 0.000277832 17 6 0.000749795 0.000090649 0.000700460 18 1 -0.000254300 -0.000198346 0.000083075 19 6 0.000824717 -0.001174371 -0.000411652 20 6 0.000283501 0.000881710 -0.000943795 21 8 0.000496174 -0.000228142 -0.000301273 22 8 -0.000616648 0.001929343 0.000306261 23 8 -0.000399127 -0.001334590 0.000312621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125289 RMS 0.000944129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002923450 RMS 0.000360627 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 21 22 32 33 36 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03456 0.00035 0.00201 0.00321 0.00471 Eigenvalues --- 0.00654 0.00866 0.01065 0.01381 0.01723 Eigenvalues --- 0.01808 0.02198 0.02321 0.02649 0.02705 Eigenvalues --- 0.02946 0.03096 0.03137 0.03556 0.04004 Eigenvalues --- 0.04031 0.04348 0.04896 0.05275 0.06250 Eigenvalues --- 0.06450 0.06990 0.07693 0.07851 0.08448 Eigenvalues --- 0.09081 0.09336 0.09720 0.10929 0.11730 Eigenvalues --- 0.13274 0.13668 0.16283 0.18788 0.21907 Eigenvalues --- 0.22720 0.24945 0.24995 0.25684 0.26438 Eigenvalues --- 0.26508 0.27797 0.27956 0.28233 0.30886 Eigenvalues --- 0.31138 0.31240 0.32781 0.33577 0.33766 Eigenvalues --- 0.34654 0.36267 0.38322 0.42816 0.49319 Eigenvalues --- 0.57754 0.95596 1.03171 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34452 -0.32700 -0.23940 -0.21943 -0.15501 R18 D41 R10 D1 R5 1 -0.15171 0.13755 -0.13646 -0.13437 -0.13422 RFO step: Lambda0=5.198819525D-07 Lambda=-3.47548632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01473354 RMS(Int)= 0.00032414 Iteration 2 RMS(Cart)= 0.00027933 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81681 0.00028 0.00000 0.00015 0.00026 2.81706 R2 2.88808 -0.00292 0.00000 -0.01174 -0.01145 2.87663 R3 2.12964 -0.00113 0.00000 -0.00241 -0.00241 2.12723 R4 2.12632 -0.00091 0.00000 -0.00524 -0.00488 2.12144 R5 5.12443 -0.00011 0.00000 0.01923 0.01899 5.14342 R6 5.03679 0.00005 0.00000 0.00933 0.00913 5.04592 R7 2.63207 0.00039 0.00000 0.00110 0.00111 2.63318 R8 2.08325 0.00000 0.00000 0.00008 0.00006 2.08330 R9 4.08550 -0.00009 0.00000 -0.00453 -0.00446 4.08105 R10 4.54153 -0.00022 0.00000 -0.00942 -0.00930 4.53223 R11 2.81740 0.00020 0.00000 -0.00100 -0.00088 2.81652 R12 2.63228 0.00064 0.00000 0.00095 0.00098 2.63326 R13 2.08269 -0.00002 0.00000 0.00035 0.00032 2.08300 R14 4.08464 -0.00004 0.00000 0.00536 0.00542 4.09006 R15 4.53844 -0.00016 0.00000 0.00426 0.00426 4.54271 R16 2.13169 -0.00122 0.00000 -0.00378 -0.00378 2.12791 R17 2.12291 -0.00098 0.00000 -0.00309 -0.00273 2.12018 R18 5.19329 -0.00026 0.00000 -0.02317 -0.02328 5.17001 R19 5.06216 -0.00014 0.00000 -0.01783 -0.01791 5.04425 R20 5.00783 -0.00023 0.00000 0.07972 0.07938 5.08721 R21 5.29355 -0.00052 0.00000 -0.08520 -0.08526 5.20829 R22 2.07809 0.00091 0.00000 0.00215 0.00215 2.08024 R23 2.63402 0.00234 0.00000 0.00688 0.00685 2.64087 R24 5.11031 0.00030 0.00000 -0.00070 -0.00061 5.10971 R25 2.07767 0.00095 0.00000 0.00247 0.00247 2.08014 R26 5.12063 0.00036 0.00000 0.00119 0.00122 5.12185 R27 4.82553 0.00009 0.00000 0.01263 0.01276 4.83828 R28 4.84674 -0.00005 0.00000 -0.00993 -0.00984 4.83690 R29 2.06599 -0.00022 0.00000 -0.00057 -0.00051 2.06549 R30 2.66234 -0.00021 0.00000 -0.00075 -0.00110 2.66124 R31 2.81626 -0.00057 0.00000 -0.00158 -0.00160 2.81466 R32 2.06562 -0.00015 0.00000 -0.00069 -0.00061 2.06501 R33 2.81435 -0.00041 0.00000 -0.00090 -0.00092 2.81344 R34 2.66217 0.00038 0.00000 0.00070 0.00076 2.66293 R35 2.30505 0.00203 0.00000 0.00175 0.00175 2.30680 R36 2.66262 0.00016 0.00000 -0.00013 -0.00007 2.66255 R37 2.30534 0.00141 0.00000 0.00124 0.00124 2.30659 A1 1.97880 0.00061 0.00000 0.00405 0.00355 1.98235 A2 1.88741 -0.00015 0.00000 -0.01010 -0.00943 1.87799 A3 1.91573 -0.00003 0.00000 0.00415 0.00411 1.91984 A4 1.90779 -0.00023 0.00000 -0.00316 -0.00328 1.90452 A5 1.92062 -0.00038 0.00000 -0.00253 -0.00222 1.91840 A6 1.58683 0.00031 0.00000 -0.01716 -0.01727 1.56956 A7 1.84807 0.00018 0.00000 -0.02560 -0.02568 1.82239 A8 1.84863 0.00014 0.00000 0.00768 0.00736 1.85600 A9 2.74846 -0.00006 0.00000 0.00455 0.00314 2.75161 A10 2.51141 0.00003 0.00000 0.03406 0.03389 2.54530 A11 0.92646 0.00008 0.00000 0.02639 0.02666 0.95312 A12 2.10153 0.00000 0.00000 -0.00513 -0.00513 2.09640 A13 2.02751 0.00044 0.00000 0.00045 0.00050 2.02801 A14 2.09087 -0.00043 0.00000 0.00163 0.00158 2.09246 A15 2.15547 0.00002 0.00000 0.00262 0.00262 2.15809 A16 1.41985 0.00010 0.00000 -0.00114 -0.00110 1.41875 A17 2.08091 0.00003 0.00000 0.00702 0.00695 2.08786 A18 2.03208 0.00047 0.00000 -0.00089 -0.00082 2.03126 A19 2.09721 -0.00047 0.00000 -0.00219 -0.00222 2.09499 A20 2.16371 -0.00003 0.00000 -0.00293 -0.00296 2.16075 A21 1.42754 0.00017 0.00000 0.00108 0.00114 1.42868 A22 1.97815 0.00054 0.00000 0.00360 0.00309 1.98124 A23 1.90040 -0.00015 0.00000 0.00244 0.00194 1.90235 A24 1.92270 -0.00034 0.00000 -0.00357 -0.00321 1.91949 A25 1.51053 0.00022 0.00000 0.01966 0.01956 1.53009 A26 1.73475 0.00012 0.00000 0.02816 0.02809 1.76284 A27 1.86957 -0.00007 0.00000 0.00234 0.00291 1.87247 A28 1.92627 -0.00005 0.00000 -0.00218 -0.00219 1.92408 A29 1.86219 0.00006 0.00000 -0.00275 -0.00265 1.85954 A30 2.76092 0.00001 0.00000 0.00406 0.00291 2.76383 A31 2.64414 0.00001 0.00000 -0.03350 -0.03337 2.61076 A32 1.01989 0.00001 0.00000 -0.02904 -0.02877 0.99112 A33 2.10475 0.00018 0.00000 0.00201 0.00202 2.10677 A34 2.06648 -0.00054 0.00000 -0.00287 -0.00295 2.06354 A35 2.09931 0.00037 0.00000 0.00089 0.00096 2.10027 A36 2.07702 0.00005 0.00000 -0.00395 -0.00392 2.07310 A37 1.56914 -0.00021 0.00000 0.00357 0.00353 1.57267 A38 2.06229 -0.00058 0.00000 -0.00017 -0.00024 2.06205 A39 2.10814 0.00020 0.00000 0.00014 0.00013 2.10827 A40 2.10054 0.00038 0.00000 -0.00018 -0.00009 2.10044 A41 1.57771 -0.00029 0.00000 -0.00485 -0.00491 1.57281 A42 2.07103 0.00012 0.00000 0.00284 0.00287 2.07390 A43 0.96071 0.00011 0.00000 -0.00319 -0.00315 0.95756 A44 0.86287 0.00020 0.00000 -0.00104 -0.00101 0.86186 A45 1.57654 -0.00032 0.00000 0.00374 0.00363 1.58017 A46 2.32789 0.00015 0.00000 -0.00368 -0.00360 2.32428 A47 0.90536 -0.00008 0.00000 -0.01154 -0.01152 0.89384 A48 1.87378 0.00001 0.00000 0.00051 0.00044 1.87422 A49 1.75193 0.00009 0.00000 -0.00117 -0.00112 1.75081 A50 1.36724 -0.00006 0.00000 -0.00967 -0.00970 1.35754 A51 1.00445 0.00015 0.00000 -0.01187 -0.01176 0.99269 A52 0.93291 0.00028 0.00000 -0.00432 -0.00407 0.92883 A53 1.69818 -0.00052 0.00000 0.01236 0.01209 1.71027 A54 2.58766 0.00015 0.00000 -0.01601 -0.01588 2.57178 A55 0.84474 -0.00006 0.00000 0.00150 0.00147 0.84621 A56 2.08387 0.00001 0.00000 -0.00193 -0.00195 2.08192 A57 1.57602 0.00024 0.00000 -0.00259 -0.00263 1.57340 A58 1.41871 -0.00003 0.00000 0.00185 0.00192 1.42063 A59 1.28535 0.00004 0.00000 -0.00080 -0.00075 1.28460 A60 2.31307 0.00001 0.00000 0.00176 0.00166 2.31472 A61 1.58396 -0.00001 0.00000 -0.00404 -0.00403 1.57994 A62 2.20221 -0.00032 0.00000 -0.00046 -0.00049 2.20172 A63 2.10071 -0.00006 0.00000 0.00142 0.00137 2.10208 A64 1.86618 0.00034 0.00000 0.00087 0.00095 1.86713 A65 0.86354 -0.00007 0.00000 0.01193 0.01190 0.87544 A66 1.88060 0.00011 0.00000 0.00008 0.00010 1.88070 A67 1.72728 0.00005 0.00000 0.00430 0.00434 1.73162 A68 0.94665 0.00016 0.00000 0.00434 0.00435 0.95100 A69 0.85851 0.00019 0.00000 0.00115 0.00117 0.85968 A70 1.60759 -0.00020 0.00000 -0.00468 -0.00473 1.60286 A71 2.29547 0.00012 0.00000 0.00751 0.00755 2.30303 A72 1.32994 0.00000 0.00000 0.01077 0.01070 1.34064 A73 0.96069 0.00016 0.00000 0.01176 0.01183 0.97252 A74 1.76849 -0.00040 0.00000 -0.01345 -0.01371 1.75479 A75 0.91087 0.00023 0.00000 0.00087 0.00119 0.91205 A76 2.50144 0.00013 0.00000 0.01886 0.01895 2.52039 A77 0.84689 -0.00004 0.00000 -0.00141 -0.00143 0.84546 A78 1.55979 0.00026 0.00000 0.00429 0.00434 1.56413 A79 2.08418 0.00006 0.00000 -0.00029 -0.00037 2.08381 A80 1.41797 -0.00011 0.00000 0.00023 0.00030 1.41827 A81 2.32212 0.00010 0.00000 -0.00114 -0.00117 2.32095 A82 1.30085 0.00006 0.00000 -0.00258 -0.00258 1.29826 A83 1.54263 -0.00005 0.00000 0.00715 0.00717 1.54979 A84 2.20179 -0.00030 0.00000 -0.00010 -0.00013 2.20166 A85 1.86759 0.00026 0.00000 0.00059 0.00065 1.86824 A86 2.10851 -0.00002 0.00000 -0.00251 -0.00257 2.10594 A87 1.90380 -0.00056 0.00000 -0.00146 -0.00154 1.90227 A88 2.35218 0.00000 0.00000 0.00008 0.00011 2.35229 A89 2.02719 0.00056 0.00000 0.00137 0.00140 2.02859 A90 1.90374 -0.00048 0.00000 -0.00112 -0.00121 1.90253 A91 2.35242 -0.00001 0.00000 -0.00039 -0.00035 2.35207 A92 2.02697 0.00048 0.00000 0.00153 0.00157 2.02854 A93 1.88335 0.00044 0.00000 0.00119 0.00118 1.88454 D1 -0.49028 -0.00015 0.00000 -0.04040 -0.04033 -0.53062 D2 3.02660 -0.00008 0.00000 -0.03212 -0.03220 2.99440 D3 1.62817 -0.00015 0.00000 -0.04891 -0.04883 1.57935 D4 -1.13813 -0.00008 0.00000 -0.04064 -0.04070 -1.17882 D5 -2.64591 -0.00007 0.00000 -0.04315 -0.04312 -2.68903 D6 0.87097 0.00000 0.00000 -0.03488 -0.03499 0.83598 D7 -0.09983 0.00000 0.00000 0.05462 0.05473 -0.04510 D8 1.97896 0.00015 0.00000 0.06151 0.06171 2.04066 D9 -2.26771 -0.00006 0.00000 0.05758 0.05781 -2.20990 D10 -0.88746 0.00005 0.00000 0.03267 0.03283 -0.85464 D11 -1.22568 -0.00001 0.00000 0.03597 0.03615 -1.18953 D12 -2.20681 -0.00005 0.00000 0.06706 0.06672 -2.14009 D13 -0.12802 0.00009 0.00000 0.07395 0.07370 -0.05433 D14 1.90849 -0.00012 0.00000 0.07002 0.06980 1.97830 D15 -2.99444 -0.00001 0.00000 0.04511 0.04482 -2.94963 D16 2.95052 -0.00006 0.00000 0.04841 0.04814 2.99866 D17 2.05312 0.00012 0.00000 0.06105 0.06099 2.11410 D18 -2.15128 0.00027 0.00000 0.06795 0.06796 -2.08332 D19 -0.11477 0.00006 0.00000 0.06402 0.06407 -0.05070 D20 1.26548 0.00017 0.00000 0.03911 0.03909 1.30457 D21 0.92727 0.00011 0.00000 0.04241 0.04241 0.96967 D22 0.75856 -0.00003 0.00000 0.03523 0.03518 0.79374 D23 2.83735 0.00011 0.00000 0.04212 0.04216 2.87950 D24 -1.40932 -0.00010 0.00000 0.03819 0.03827 -1.37106 D25 -0.02907 0.00001 0.00000 0.01328 0.01328 -0.01579 D26 -0.36729 -0.00004 0.00000 0.01658 0.01660 -0.35069 D27 1.07786 0.00003 0.00000 0.03943 0.03931 1.11717 D28 -3.12654 0.00017 0.00000 0.04632 0.04629 -3.08025 D29 -1.09003 -0.00004 0.00000 0.04239 0.04240 -1.04763 D30 0.29022 0.00007 0.00000 0.01749 0.01741 0.30764 D31 -0.04799 0.00002 0.00000 0.02079 0.02073 -0.02726 D32 -1.51653 -0.00053 0.00000 -0.02027 -0.02019 -1.53672 D33 -2.60036 -0.00032 0.00000 -0.02457 -0.02442 -2.62479 D34 0.05663 -0.00002 0.00000 -0.02606 -0.02597 0.03066 D35 -1.93217 -0.00024 0.00000 -0.02962 -0.02955 -1.96172 D36 1.17847 -0.00044 0.00000 -0.11165 -0.11184 1.06663 D37 0.09464 -0.00023 0.00000 -0.11595 -0.11608 -0.02144 D38 2.75163 0.00007 0.00000 -0.11744 -0.11763 2.63401 D39 0.76283 -0.00015 0.00000 -0.12100 -0.12121 0.64162 D40 -2.72985 -0.00016 0.00000 0.00463 0.00447 -2.72538 D41 0.58141 -0.00022 0.00000 0.00435 0.00417 0.58557 D42 0.02292 -0.00004 0.00000 -0.00427 -0.00427 0.01865 D43 -2.94901 -0.00010 0.00000 -0.00454 -0.00457 -2.95358 D44 1.76579 -0.00023 0.00000 -0.00277 -0.00274 1.76305 D45 -1.20613 -0.00029 0.00000 -0.00305 -0.00305 -1.20918 D46 1.98607 -0.00028 0.00000 0.00894 0.00888 1.99495 D47 0.63985 0.00010 0.00000 -0.04183 -0.04200 0.59784 D48 -1.45657 0.00001 0.00000 -0.04864 -0.04831 -1.50488 D49 2.80579 0.00001 0.00000 -0.04555 -0.04564 2.76015 D50 -2.90182 0.00008 0.00000 -0.03212 -0.03221 -2.93403 D51 1.28495 -0.00001 0.00000 -0.03893 -0.03851 1.24644 D52 -0.73587 -0.00001 0.00000 -0.03584 -0.03585 -0.77172 D53 -0.60203 0.00025 0.00000 0.00804 0.00819 -0.59385 D54 2.70633 0.00019 0.00000 0.00947 0.00957 2.71589 D55 2.95478 0.00004 0.00000 -0.00244 -0.00240 2.95237 D56 -0.02005 -0.00002 0.00000 -0.00102 -0.00102 -0.02107 D57 1.19034 0.00020 0.00000 -0.00008 -0.00010 1.19024 D58 -1.78448 0.00014 0.00000 0.00134 0.00128 -1.78320 D59 1.58671 0.00046 0.00000 -0.01642 -0.01646 1.57025 D60 2.68346 0.00024 0.00000 -0.02139 -0.02146 2.66200 D61 0.05601 -0.00002 0.00000 -0.02538 -0.02547 0.03054 D62 2.06408 0.00020 0.00000 -0.02580 -0.02584 2.03823 D63 -0.79070 0.00019 0.00000 -0.10540 -0.10548 -0.89618 D64 0.30604 -0.00003 0.00000 -0.11036 -0.11048 0.19556 D65 -2.32140 -0.00028 0.00000 -0.11435 -0.11449 -2.43589 D66 -0.31334 -0.00006 0.00000 -0.11477 -0.11486 -0.42820 D67 0.94691 0.00024 0.00000 0.00870 0.00876 0.95568 D68 -0.02044 0.00002 0.00000 0.01034 0.01031 -0.01013 D69 2.95514 0.00006 0.00000 0.00895 0.00896 2.96410 D70 0.79010 -0.00003 0.00000 0.00899 0.00896 0.79906 D71 -2.99292 -0.00002 0.00000 0.00995 0.00990 -2.98301 D72 -0.01734 0.00002 0.00000 0.00856 0.00855 -0.00878 D73 -2.18237 -0.00007 0.00000 0.00860 0.00855 -2.17382 D74 -0.82711 0.00004 0.00000 0.00799 0.00798 -0.81913 D75 2.14847 0.00008 0.00000 0.00660 0.00663 2.15510 D76 -0.01657 -0.00001 0.00000 0.00663 0.00663 -0.00994 D77 -2.49299 -0.00021 0.00000 -0.00443 -0.00443 -2.49742 D78 -2.36734 -0.00023 0.00000 0.00257 0.00245 -2.36490 D79 -1.37815 0.00002 0.00000 -0.00432 -0.00431 -1.38247 D80 -1.74793 0.00013 0.00000 -0.01440 -0.01438 -1.76230 D81 2.21605 0.00035 0.00000 -0.01079 -0.01072 2.20533 D82 0.34715 0.00005 0.00000 -0.01200 -0.01201 0.33514 D83 1.60601 -0.00053 0.00000 -0.00638 -0.00645 1.59956 D84 1.73166 -0.00055 0.00000 0.00062 0.00043 1.73209 D85 2.72085 -0.00030 0.00000 -0.00628 -0.00633 2.71452 D86 2.35108 -0.00019 0.00000 -0.01636 -0.01639 2.33468 D87 0.03186 0.00003 0.00000 -0.01275 -0.01273 0.01913 D88 -1.83704 -0.00027 0.00000 -0.01396 -0.01403 -1.85107 D89 -1.59228 0.00048 0.00000 -0.00365 -0.00359 -1.59587 D90 -1.74542 0.00051 0.00000 0.00290 0.00308 -1.74234 D91 -2.70931 0.00030 0.00000 -0.00303 -0.00297 -2.71228 D92 0.03180 0.00003 0.00000 -0.01274 -0.01272 0.01908 D93 -2.27467 0.00018 0.00000 -0.01569 -0.01565 -2.29031 D94 1.90480 0.00026 0.00000 -0.01286 -0.01279 1.89201 D95 2.50179 0.00017 0.00000 -0.00129 -0.00129 2.50050 D96 2.34865 0.00020 0.00000 0.00526 0.00538 2.35403 D97 1.38476 -0.00001 0.00000 -0.00067 -0.00067 1.38409 D98 -2.15731 -0.00028 0.00000 -0.01038 -0.01042 -2.16774 D99 1.81940 -0.00013 0.00000 -0.01333 -0.01335 1.80605 D100 -0.28432 -0.00005 0.00000 -0.01050 -0.01049 -0.29481 D101 -0.54145 0.00011 0.00000 0.01328 0.01327 -0.52818 D102 -0.03150 0.00004 0.00000 0.01447 0.01443 -0.01707 D103 0.34565 -0.00006 0.00000 0.02244 0.02227 0.36792 D104 -0.97712 -0.00014 0.00000 0.00971 0.00970 -0.96742 D105 -0.56593 0.00016 0.00000 0.01869 0.01869 -0.54724 D106 1.23748 0.00002 0.00000 0.01314 0.01308 1.25056 D107 -2.38462 -0.00009 0.00000 0.00816 0.00807 -2.37655 D108 -0.03489 0.00000 0.00000 0.01193 0.01194 -0.02295 D109 0.47506 -0.00007 0.00000 0.01312 0.01310 0.48817 D110 0.85222 -0.00017 0.00000 0.02109 0.02094 0.87315 D111 -0.47056 -0.00025 0.00000 0.00836 0.00837 -0.46219 D112 -0.05937 0.00005 0.00000 0.01735 0.01736 -0.04201 D113 1.74404 -0.00009 0.00000 0.01179 0.01175 1.75579 D114 -1.87805 -0.00020 0.00000 0.00681 0.00674 -1.87131 D115 -0.94695 0.00024 0.00000 0.02044 0.02054 -0.92641 D116 -0.43700 0.00017 0.00000 0.02164 0.02170 -0.41530 D117 -0.05985 0.00007 0.00000 0.02961 0.02954 -0.03031 D118 -1.38262 -0.00001 0.00000 0.01687 0.01697 -1.36565 D119 -0.97143 0.00029 0.00000 0.02586 0.02595 -0.94548 D120 0.83198 0.00015 0.00000 0.02030 0.02035 0.85232 D121 -2.79012 0.00004 0.00000 0.01532 0.01534 -2.77478 D122 0.41928 0.00022 0.00000 0.01009 0.01010 0.42938 D123 0.92923 0.00015 0.00000 0.01128 0.01126 0.94049 D124 1.30638 0.00005 0.00000 0.01925 0.01909 1.32548 D125 -0.01639 -0.00003 0.00000 0.00652 0.00653 -0.00986 D126 0.39480 0.00027 0.00000 0.01551 0.01551 0.41031 D127 2.19821 0.00013 0.00000 0.00995 0.00990 2.20811 D128 -1.42389 0.00002 0.00000 0.00497 0.00490 -1.41899 D129 -0.04051 -0.00010 0.00000 0.01522 0.01524 -0.02527 D130 0.46944 -0.00017 0.00000 0.01641 0.01640 0.48584 D131 0.84659 -0.00028 0.00000 0.02439 0.02424 0.87083 D132 -0.47618 -0.00035 0.00000 0.01165 0.01167 -0.46451 D133 -0.06499 -0.00005 0.00000 0.02064 0.02065 -0.04434 D134 1.73842 -0.00020 0.00000 0.01508 0.01505 1.75346 D135 -1.88368 -0.00031 0.00000 0.01010 0.01004 -1.87364 D136 -1.81002 0.00017 0.00000 0.01539 0.01546 -1.79456 D137 -1.30007 0.00010 0.00000 0.01659 0.01662 -1.28345 D138 -0.92292 0.00000 0.00000 0.02456 0.02446 -0.89846 D139 -2.24569 -0.00008 0.00000 0.01182 0.01189 -2.23380 D140 -1.83450 0.00022 0.00000 0.02081 0.02088 -1.81362 D141 -0.03109 0.00008 0.00000 0.01525 0.01527 -0.01582 D142 2.63000 -0.00003 0.00000 0.01028 0.01026 2.64026 D143 1.83266 0.00025 0.00000 0.01119 0.01125 1.84391 D144 2.34261 0.00018 0.00000 0.01239 0.01242 2.35503 D145 2.71976 0.00007 0.00000 0.02036 0.02025 2.74001 D146 1.39699 0.00000 0.00000 0.00762 0.00768 1.40467 D147 1.80818 0.00030 0.00000 0.01661 0.01667 1.82485 D148 -2.67160 0.00015 0.00000 0.01105 0.01106 -2.66054 D149 -0.01051 0.00004 0.00000 0.00608 0.00605 -0.00445 D150 1.87427 -0.00011 0.00000 -0.00143 -0.00142 1.87285 D151 -1.27924 -0.00006 0.00000 0.00008 0.00010 -1.27914 D152 1.95602 0.00007 0.00000 -0.00538 -0.00538 1.95065 D153 -1.19749 0.00012 0.00000 -0.00388 -0.00385 -1.20134 D154 2.41362 -0.00036 0.00000 -0.00303 -0.00331 2.41030 D155 -0.73990 -0.00030 0.00000 -0.00153 -0.00179 -0.74168 D156 1.53288 0.00010 0.00000 -0.00806 -0.00805 1.52483 D157 -1.62063 0.00015 0.00000 -0.00656 -0.00652 -1.62715 D158 2.36440 0.00004 0.00000 -0.00535 -0.00538 2.35902 D159 -0.78912 0.00009 0.00000 -0.00384 -0.00385 -0.79297 D160 -2.67230 0.00008 0.00000 -0.00902 -0.00899 -2.68129 D161 0.45737 0.00014 0.00000 -0.00752 -0.00747 0.44990 D162 0.00320 -0.00009 0.00000 -0.00575 -0.00571 -0.00250 D163 3.13288 -0.00003 0.00000 -0.00425 -0.00418 3.12870 D164 -1.93630 -0.00021 0.00000 -0.00650 -0.00656 -1.94286 D165 1.21297 -0.00013 0.00000 -0.00389 -0.00394 1.20903 D166 -1.88420 -0.00005 0.00000 -0.00295 -0.00298 -1.88718 D167 1.26507 0.00004 0.00000 -0.00034 -0.00036 1.26471 D168 -2.41107 0.00016 0.00000 -0.00867 -0.00853 -2.41960 D169 0.73820 0.00024 0.00000 -0.00606 -0.00591 0.73229 D170 -1.49742 -0.00019 0.00000 -0.00907 -0.00914 -1.50656 D171 1.65185 -0.00011 0.00000 -0.00646 -0.00652 1.64533 D172 -2.33931 -0.00015 0.00000 -0.00637 -0.00639 -2.34571 D173 0.80996 -0.00007 0.00000 -0.00376 -0.00377 0.80618 D174 0.01459 0.00000 0.00000 -0.00456 -0.00456 0.01003 D175 -3.11933 0.00009 0.00000 -0.00195 -0.00194 -3.12126 D176 2.70665 -0.00020 0.00000 -0.00848 -0.00849 2.69816 D177 -0.42726 -0.00011 0.00000 -0.00587 -0.00587 -0.43313 D178 -0.01253 -0.00006 0.00000 0.00093 0.00095 -0.01158 D179 3.12299 -0.00013 0.00000 -0.00114 -0.00112 3.12186 D180 0.00596 0.00009 0.00000 0.00289 0.00284 0.00880 D181 -3.12621 0.00005 0.00000 0.00171 0.00164 -3.12457 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.113755 0.001800 NO RMS Displacement 0.014761 0.001200 NO Predicted change in Energy=-2.154919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393283 -0.776397 -0.510668 2 6 0 1.291974 -1.369555 0.300224 3 6 0 1.306394 1.344396 0.307969 4 6 0 2.421755 0.745244 -0.478413 5 1 0 3.365890 -1.172072 -0.104913 6 1 0 2.324616 -1.135176 -1.572194 7 1 0 3.385210 1.083843 -0.003995 8 1 0 2.420882 1.150925 -1.524451 9 6 0 0.828961 -0.711622 1.437924 10 1 0 0.327017 -1.268324 2.244110 11 6 0 0.830266 0.685866 1.439948 12 1 0 0.322369 1.241314 2.243187 13 1 0 1.159064 2.431355 0.199195 14 1 0 1.140588 -2.456398 0.194288 15 6 0 -0.277896 -0.712072 -1.029091 16 1 0 0.131251 -1.371778 -1.798540 17 6 0 -0.254579 0.695927 -1.043820 18 1 0 0.188063 1.325159 -1.819866 19 6 0 -1.442761 1.160057 -0.276128 20 6 0 -1.477975 -1.119036 -0.246366 21 8 0 -2.150529 0.037031 0.196745 22 8 0 -1.911549 2.251280 0.006004 23 8 0 -1.978437 -2.187475 0.066399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490726 0.000000 3 C 2.519774 2.714001 0.000000 4 C 1.522250 2.520924 1.490439 0.000000 5 H 1.125682 2.122325 3.277897 2.169561 0.000000 6 H 1.122619 2.151100 3.274151 2.177561 1.799590 7 H 2.168209 3.239344 2.118180 1.126041 2.258254 8 H 2.177863 3.310089 2.153434 1.121951 2.881743 9 C 2.499662 1.393419 2.394150 2.886486 3.004724 10 H 3.478541 2.172575 3.396193 3.981773 3.842124 11 C 2.895883 2.395183 1.393462 2.493285 3.502559 12 H 3.992939 3.395862 2.173476 3.472839 4.538835 13 H 3.509541 3.804575 1.102278 2.212805 4.236419 14 H 2.211020 1.102437 3.806107 3.513464 2.586693 15 C 2.721783 2.159596 2.920063 3.116911 3.787200 16 H 2.670185 2.398353 3.632623 3.386876 3.656658 17 C 3.076226 2.909381 2.164367 2.735851 4.180761 18 H 3.315650 3.602067 2.403896 2.669302 4.390423 19 C 4.303499 3.769602 2.816560 3.891975 5.347080 20 C 3.895368 2.834455 3.758789 4.328657 4.846220 21 O 4.669939 3.720218 3.697553 4.675808 5.655423 22 O 5.288228 4.843508 3.356900 4.613060 6.291502 23 O 4.629912 3.379239 4.829346 5.315952 5.442630 6 7 8 9 10 6 H 0.000000 7 H 2.916874 0.000000 8 H 2.288625 1.801726 0.000000 9 C 3.387800 3.440529 3.844341 0.000000 10 H 4.309560 4.465334 4.943590 1.100818 0.000000 11 C 3.823908 2.961603 3.396174 1.397491 2.172279 12 H 4.920755 3.802055 4.313586 2.172337 2.509643 13 H 4.149274 2.610134 2.490510 3.394366 4.308318 14 H 2.503599 4.196541 4.195949 2.165175 2.505033 15 C 2.692034 4.206481 3.316556 2.703941 3.374786 16 H 2.217671 4.454068 3.417831 3.375990 4.048710 17 C 3.206924 3.805231 2.756106 3.051935 3.873889 18 H 3.267943 3.684748 2.259005 3.895180 4.823004 19 C 4.597936 4.836236 4.060312 3.406154 3.921830 20 C 4.027130 5.344342 4.689062 2.885268 3.079408 21 O 4.952791 5.637422 5.010097 3.313362 3.468990 22 O 5.648352 5.423897 4.724725 4.282474 4.733699 23 O 4.723197 6.282928 5.747149 3.455533 3.301876 11 12 13 14 15 11 C 0.000000 12 H 1.100761 0.000000 13 H 2.166634 2.508816 0.000000 14 H 3.394377 4.305873 4.887790 0.000000 15 C 3.046048 3.857957 3.668061 2.559575 0.000000 16 H 3.900043 4.816673 4.417145 2.483249 1.093008 17 C 2.710368 3.381528 2.560310 3.662861 1.408268 18 H 3.383417 4.066136 2.498624 4.389111 2.234447 19 C 2.887288 3.077212 2.934558 4.469198 2.329963 20 C 3.380725 3.874321 4.444972 2.973144 1.489452 21 O 3.294189 3.428330 4.084875 4.129000 2.360208 22 O 3.467602 3.318946 3.081950 5.613664 3.538601 23 O 4.246356 4.667838 5.585261 3.133208 2.503747 16 17 18 19 20 16 H 0.000000 17 C 2.234697 0.000000 18 H 2.697621 1.092755 0.000000 19 C 3.347453 1.488806 2.251660 0.000000 20 C 2.250051 2.329532 3.350474 2.279559 0.000000 21 O 3.342518 2.359613 3.345895 1.409160 1.408960 22 O 4.533868 2.503358 2.932554 1.220708 3.407449 23 O 2.931577 3.538117 4.537656 3.407380 1.220592 21 22 23 21 O 0.000000 22 O 2.235262 0.000000 23 O 2.234956 4.439669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394781 -0.749212 -0.536465 2 6 0 1.307042 -1.362392 0.277843 3 6 0 1.293661 1.351326 0.314733 4 6 0 2.407917 0.772211 -0.488055 5 1 0 3.375050 -1.139099 -0.143755 6 1 0 2.320151 -1.097311 -1.601139 7 1 0 3.372120 1.115687 -0.018687 8 1 0 2.393365 1.189024 -1.529606 9 6 0 0.847663 -0.721498 1.426688 10 1 0 0.358816 -1.291962 2.231299 11 6 0 0.834636 0.675828 1.443774 12 1 0 0.328388 1.217360 2.257488 13 1 0 1.134194 2.437799 0.219018 14 1 0 1.165868 -2.449550 0.161554 15 6 0 -0.281522 -0.707040 -1.030145 16 1 0 0.127363 -1.354204 -1.810310 17 6 0 -0.272800 0.701202 -1.029894 18 1 0 0.156281 1.343252 -1.803053 19 6 0 -1.458655 1.144754 -0.246597 20 6 0 -1.470190 -1.134769 -0.241105 21 8 0 -2.150523 0.009459 0.220475 22 8 0 -1.936038 2.227980 0.051490 23 8 0 -1.956789 -2.211622 0.064600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575673 0.8598903 0.6520626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7512354236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514661833791E-01 A.U. after 13 cycles Convg = 0.6759D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100437 -0.000539381 -0.000141744 2 6 -0.000071886 0.000035526 0.000130470 3 6 -0.000136667 -0.000106959 0.000142024 4 6 -0.000187815 0.000240542 0.000110939 5 1 0.000125987 -0.000009137 0.000247739 6 1 0.000055349 -0.000078941 -0.000045756 7 1 0.000226718 0.000232963 -0.000127341 8 1 -0.000189532 0.000071629 -0.000109659 9 6 0.000090132 0.000323822 -0.000047787 10 1 -0.000008244 0.000074747 -0.000149639 11 6 0.000030070 -0.000311834 -0.000106564 12 1 0.000060666 -0.000062333 -0.000122012 13 1 0.000028027 -0.000013124 0.000011736 14 1 0.000021649 -0.000000311 -0.000028020 15 6 0.000070131 -0.000265695 0.000075933 16 1 0.000019131 -0.000028795 0.000007539 17 6 0.000307286 0.000478783 0.000294161 18 1 0.000019359 0.000012999 0.000002310 19 6 -0.000213284 0.000030936 -0.000068863 20 6 -0.000205594 0.000013247 -0.000060141 21 8 -0.000062185 0.000020365 0.000006592 22 8 0.000090338 -0.000229198 0.000003809 23 8 0.000030798 0.000110146 -0.000025726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539381 RMS 0.000157466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000455072 RMS 0.000053118 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 4 5 6 7 8 9 10 13 14 15 19 20 21 22 23 24 25 26 27 31 32 33 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03506 0.00043 0.00191 0.00277 0.00478 Eigenvalues --- 0.00614 0.00878 0.01056 0.01371 0.01728 Eigenvalues --- 0.01781 0.02195 0.02315 0.02626 0.02700 Eigenvalues --- 0.02931 0.03010 0.03120 0.03488 0.03999 Eigenvalues --- 0.04016 0.04345 0.04877 0.05283 0.06216 Eigenvalues --- 0.06453 0.06976 0.07724 0.07854 0.08925 Eigenvalues --- 0.09100 0.09361 0.09572 0.10605 0.11722 Eigenvalues --- 0.13275 0.13641 0.16255 0.18792 0.21969 Eigenvalues --- 0.22658 0.24953 0.24995 0.25697 0.26446 Eigenvalues --- 0.26505 0.27872 0.27976 0.28276 0.30886 Eigenvalues --- 0.31169 0.31248 0.32784 0.33577 0.33783 Eigenvalues --- 0.34648 0.36278 0.38318 0.42818 0.49389 Eigenvalues --- 0.57823 0.95597 1.03285 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34555 -0.32727 -0.24259 -0.22061 -0.15953 R18 R10 D41 R5 D1 1 -0.15330 -0.13926 0.13680 -0.13493 -0.13481 RFO step: Lambda0=7.703051632D-08 Lambda=-6.97227975D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01187558 RMS(Int)= 0.00021039 Iteration 2 RMS(Cart)= 0.00016142 RMS(Int)= 0.00009993 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81706 -0.00004 0.00000 -0.00003 0.00002 2.81708 R2 2.87663 0.00046 0.00000 0.00321 0.00338 2.88001 R3 2.12723 0.00020 0.00000 0.00150 0.00150 2.12873 R4 2.12144 0.00003 0.00000 0.00001 0.00034 2.12179 R5 5.14342 0.00002 0.00000 0.01146 0.01132 5.15474 R6 5.04592 0.00001 0.00000 -0.00284 -0.00294 5.04298 R7 2.63318 -0.00007 0.00000 -0.00100 -0.00101 2.63217 R8 2.08330 0.00001 0.00000 -0.00011 -0.00009 2.08321 R9 4.08105 0.00000 0.00000 0.00415 0.00417 4.08521 R10 4.53223 0.00000 0.00000 0.00017 0.00024 4.53247 R11 2.81652 -0.00003 0.00000 0.00011 0.00020 2.81672 R12 2.63326 -0.00011 0.00000 -0.00117 -0.00115 2.63211 R13 2.08300 0.00002 0.00000 0.00012 0.00011 2.08312 R14 4.09006 -0.00003 0.00000 -0.00256 -0.00249 4.08757 R15 4.54271 -0.00001 0.00000 -0.00403 -0.00396 4.53875 R16 2.12791 0.00021 0.00000 0.00080 0.00080 2.12871 R17 2.12018 0.00006 0.00000 0.00134 0.00152 2.12170 R18 5.17001 -0.00001 0.00000 -0.01740 -0.01751 5.15250 R19 5.04425 -0.00003 0.00000 -0.01192 -0.01200 5.03225 R20 5.08721 0.00004 0.00000 0.04963 0.04950 5.13671 R21 5.20829 -0.00005 0.00000 -0.06527 -0.06545 5.14284 R22 2.08024 -0.00014 0.00000 -0.00078 -0.00078 2.07946 R23 2.64087 -0.00027 0.00000 -0.00147 -0.00149 2.63938 R24 5.10971 -0.00007 0.00000 0.00370 0.00379 5.11350 R25 2.08014 -0.00015 0.00000 -0.00069 -0.00069 2.07945 R26 5.12185 -0.00009 0.00000 -0.00385 -0.00375 5.11810 R27 4.83828 -0.00004 0.00000 0.00196 0.00202 4.84031 R28 4.83690 0.00000 0.00000 0.00176 0.00174 4.83864 R29 2.06549 0.00002 0.00000 -0.00008 -0.00004 2.06544 R30 2.66124 0.00023 0.00000 0.00071 0.00049 2.66173 R31 2.81466 0.00010 0.00000 -0.00018 -0.00020 2.81445 R32 2.06501 0.00002 0.00000 0.00025 0.00028 2.06529 R33 2.81344 0.00006 0.00000 0.00057 0.00056 2.81400 R34 2.66293 -0.00004 0.00000 -0.00030 -0.00024 2.66269 R35 2.30680 -0.00024 0.00000 -0.00037 -0.00037 2.30643 R36 2.66255 -0.00003 0.00000 -0.00012 -0.00007 2.66248 R37 2.30659 -0.00012 0.00000 -0.00006 -0.00006 2.30653 A1 1.98235 -0.00007 0.00000 -0.00014 -0.00040 1.98195 A2 1.87799 0.00002 0.00000 -0.00380 -0.00352 1.87447 A3 1.91984 0.00000 0.00000 0.00121 0.00113 1.92097 A4 1.90452 0.00002 0.00000 -0.00022 -0.00014 1.90438 A5 1.91840 0.00005 0.00000 0.00067 0.00087 1.91927 A6 1.56956 -0.00004 0.00000 -0.01642 -0.01648 1.55309 A7 1.82239 -0.00002 0.00000 -0.02361 -0.02369 1.79871 A8 1.85600 -0.00001 0.00000 0.00235 0.00212 1.85811 A9 2.75161 0.00001 0.00000 0.00560 0.00504 2.75665 A10 2.54530 0.00001 0.00000 0.02576 0.02568 2.57098 A11 0.95312 0.00000 0.00000 0.01485 0.01505 0.96816 A12 2.09640 -0.00002 0.00000 -0.00291 -0.00287 2.09353 A13 2.02801 -0.00005 0.00000 0.00068 0.00068 2.02869 A14 2.09246 0.00007 0.00000 0.00112 0.00111 2.09357 A15 2.15809 -0.00001 0.00000 0.00108 0.00107 2.15916 A16 1.41875 -0.00002 0.00000 0.00332 0.00332 1.42207 A17 2.08786 0.00000 0.00000 0.00507 0.00509 2.09295 A18 2.03126 -0.00006 0.00000 -0.00176 -0.00174 2.02952 A19 2.09499 0.00006 0.00000 -0.00138 -0.00140 2.09359 A20 2.16075 0.00001 0.00000 -0.00040 -0.00042 2.16033 A21 1.42868 -0.00002 0.00000 -0.00188 -0.00186 1.42682 A22 1.98124 -0.00008 0.00000 0.00014 -0.00019 1.98105 A23 1.90235 0.00000 0.00000 0.00139 0.00132 1.90367 A24 1.91949 0.00006 0.00000 0.00000 0.00020 1.91969 A25 1.53009 -0.00001 0.00000 0.01614 0.01605 1.54614 A26 1.76284 0.00001 0.00000 0.02435 0.02426 1.78711 A27 1.87247 0.00002 0.00000 0.00306 0.00343 1.87590 A28 1.92408 0.00000 0.00000 -0.00325 -0.00329 1.92079 A29 1.85954 0.00000 0.00000 -0.00130 -0.00143 1.85811 A30 2.76383 0.00000 0.00000 -0.00097 -0.00165 2.76218 A31 2.61076 -0.00001 0.00000 -0.02810 -0.02809 2.58267 A32 0.99112 -0.00003 0.00000 -0.02203 -0.02182 0.96930 A33 2.10677 -0.00005 0.00000 -0.00013 -0.00011 2.10666 A34 2.06354 0.00009 0.00000 0.00010 0.00004 2.06357 A35 2.10027 -0.00005 0.00000 -0.00010 -0.00005 2.10022 A36 2.07310 -0.00004 0.00000 -0.00224 -0.00222 2.07088 A37 1.57267 0.00005 0.00000 0.00111 0.00107 1.57374 A38 2.06205 0.00008 0.00000 0.00140 0.00134 2.06339 A39 2.10827 -0.00003 0.00000 -0.00126 -0.00125 2.10702 A40 2.10044 -0.00005 0.00000 -0.00037 -0.00033 2.10011 A41 1.57281 0.00005 0.00000 -0.00055 -0.00059 1.57222 A42 2.07390 -0.00003 0.00000 -0.00027 -0.00024 2.07366 A43 0.95756 -0.00002 0.00000 -0.00261 -0.00258 0.95498 A44 0.86186 -0.00002 0.00000 -0.00118 -0.00116 0.86070 A45 1.58017 0.00002 0.00000 0.00726 0.00720 1.58737 A46 2.32428 0.00004 0.00000 -0.00388 -0.00386 2.32043 A47 0.89384 -0.00001 0.00000 -0.00758 -0.00752 0.88632 A48 1.87422 -0.00002 0.00000 0.00147 0.00142 1.87564 A49 1.75081 0.00005 0.00000 -0.00305 -0.00302 1.74779 A50 1.35754 -0.00002 0.00000 -0.00671 -0.00669 1.35085 A51 0.99269 -0.00003 0.00000 -0.00887 -0.00879 0.98390 A52 0.92883 -0.00001 0.00000 -0.00861 -0.00843 0.92040 A53 1.71027 0.00005 0.00000 0.01653 0.01637 1.72664 A54 2.57178 0.00003 0.00000 -0.01660 -0.01656 2.55521 A55 0.84621 0.00001 0.00000 -0.00045 -0.00046 0.84575 A56 2.08192 -0.00001 0.00000 -0.00171 -0.00176 2.08016 A57 1.57340 -0.00006 0.00000 -0.00381 -0.00381 1.56958 A58 1.42063 0.00006 0.00000 0.00275 0.00283 1.42347 A59 1.28460 -0.00002 0.00000 0.00252 0.00256 1.28716 A60 2.31472 -0.00002 0.00000 0.00138 0.00129 2.31601 A61 1.57994 0.00006 0.00000 -0.00728 -0.00727 1.57267 A62 2.20172 0.00006 0.00000 0.00062 0.00060 2.20232 A63 2.10208 0.00000 0.00000 0.00102 0.00095 2.10303 A64 1.86713 -0.00006 0.00000 0.00008 0.00017 1.86730 A65 0.87544 0.00001 0.00000 0.00961 0.00964 0.88508 A66 1.88070 -0.00002 0.00000 -0.00128 -0.00133 1.87937 A67 1.73162 0.00004 0.00000 0.00818 0.00823 1.73985 A68 0.95100 -0.00002 0.00000 0.00347 0.00350 0.95450 A69 0.85968 -0.00002 0.00000 0.00125 0.00127 0.86095 A70 1.60286 0.00002 0.00000 -0.00621 -0.00629 1.59657 A71 2.30303 0.00004 0.00000 0.01044 0.01051 2.31354 A72 1.34064 0.00000 0.00000 0.00886 0.00885 1.34949 A73 0.97252 -0.00001 0.00000 0.00938 0.00946 0.98198 A74 1.75479 0.00005 0.00000 -0.01365 -0.01386 1.74093 A75 0.91205 -0.00003 0.00000 0.00159 0.00182 0.91387 A76 2.52039 0.00004 0.00000 0.02034 0.02046 2.54085 A77 0.84546 0.00001 0.00000 -0.00032 -0.00034 0.84512 A78 1.56413 -0.00004 0.00000 0.00351 0.00350 1.56763 A79 2.08381 -0.00001 0.00000 -0.00127 -0.00132 2.08249 A80 1.41827 0.00006 0.00000 0.00333 0.00340 1.42167 A81 2.32095 -0.00001 0.00000 -0.00140 -0.00150 2.31946 A82 1.29826 -0.00001 0.00000 -0.00448 -0.00446 1.29380 A83 1.54979 0.00005 0.00000 0.01096 0.01100 1.56079 A84 2.20166 0.00005 0.00000 0.00017 0.00017 2.20183 A85 1.86824 -0.00007 0.00000 -0.00056 -0.00052 1.86772 A86 2.10594 0.00001 0.00000 -0.00224 -0.00228 2.10366 A87 1.90227 0.00008 0.00000 0.00036 0.00030 1.90256 A88 2.35229 0.00000 0.00000 -0.00006 -0.00003 2.35226 A89 2.02859 -0.00009 0.00000 -0.00029 -0.00026 2.02833 A90 1.90253 0.00006 0.00000 0.00023 0.00015 1.90269 A91 2.35207 -0.00001 0.00000 -0.00019 -0.00015 2.35192 A92 2.02854 -0.00005 0.00000 -0.00005 -0.00001 2.02853 A93 1.88454 -0.00002 0.00000 -0.00010 -0.00009 1.88445 D1 -0.53062 0.00002 0.00000 -0.02742 -0.02736 -0.55798 D2 2.99440 0.00001 0.00000 -0.02465 -0.02467 2.96973 D3 1.57935 0.00001 0.00000 -0.03044 -0.03023 1.54911 D4 -1.17882 -0.00001 0.00000 -0.02767 -0.02754 -1.20637 D5 -2.68903 0.00001 0.00000 -0.02912 -0.02909 -2.71812 D6 0.83598 -0.00001 0.00000 -0.02635 -0.02639 0.80959 D7 -0.04510 0.00003 0.00000 0.03951 0.03949 -0.00561 D8 2.04066 0.00001 0.00000 0.04445 0.04463 2.08529 D9 -2.20990 0.00004 0.00000 0.04369 0.04379 -2.16611 D10 -0.85464 0.00001 0.00000 0.02414 0.02419 -0.83044 D11 -1.18953 0.00001 0.00000 0.02773 0.02784 -1.16170 D12 -2.14009 0.00004 0.00000 0.04459 0.04431 -2.09578 D13 -0.05433 0.00002 0.00000 0.04952 0.04946 -0.00487 D14 1.97830 0.00006 0.00000 0.04876 0.04862 2.02691 D15 -2.94963 0.00002 0.00000 0.02921 0.02902 -2.92061 D16 2.99866 0.00003 0.00000 0.03280 0.03266 3.03132 D17 2.11410 0.00002 0.00000 0.04150 0.04135 2.15545 D18 -2.08332 0.00000 0.00000 0.04644 0.04649 -2.03683 D19 -0.05070 0.00003 0.00000 0.04568 0.04565 -0.00504 D20 1.30457 0.00000 0.00000 0.02613 0.02605 1.33062 D21 0.96967 0.00000 0.00000 0.02972 0.02970 0.99937 D22 0.79374 0.00003 0.00000 0.02767 0.02759 0.82133 D23 2.87950 0.00001 0.00000 0.03260 0.03273 2.91223 D24 -1.37106 0.00004 0.00000 0.03184 0.03189 -1.33917 D25 -0.01579 0.00001 0.00000 0.01229 0.01229 -0.00350 D26 -0.35069 0.00001 0.00000 0.01589 0.01593 -0.33476 D27 1.11717 0.00001 0.00000 0.03189 0.03176 1.14893 D28 -3.08025 -0.00001 0.00000 0.03682 0.03691 -3.04335 D29 -1.04763 0.00003 0.00000 0.03606 0.03607 -1.01156 D30 0.30764 -0.00001 0.00000 0.01651 0.01647 0.32410 D31 -0.02726 0.00000 0.00000 0.02011 0.02011 -0.00715 D32 -1.53672 0.00007 0.00000 -0.01415 -0.01409 -1.55080 D33 -2.62479 0.00003 0.00000 -0.01551 -0.01541 -2.64020 D34 0.03066 -0.00001 0.00000 -0.02396 -0.02388 0.00678 D35 -1.96172 0.00004 0.00000 -0.02990 -0.02986 -1.99158 D36 1.06663 0.00001 0.00000 -0.07026 -0.07040 0.99623 D37 -0.02144 -0.00003 0.00000 -0.07161 -0.07172 -0.09317 D38 2.63401 -0.00007 0.00000 -0.08006 -0.08019 2.55382 D39 0.64162 -0.00002 0.00000 -0.08600 -0.08617 0.55545 D40 -2.72538 -0.00001 0.00000 0.00105 0.00099 -2.72439 D41 0.58557 0.00001 0.00000 0.00188 0.00182 0.58739 D42 0.01865 -0.00002 0.00000 -0.00196 -0.00194 0.01671 D43 -2.95358 0.00000 0.00000 -0.00114 -0.00111 -2.95469 D44 1.76305 0.00000 0.00000 0.00429 0.00430 1.76735 D45 -1.20918 0.00002 0.00000 0.00511 0.00513 -1.20405 D46 1.99495 0.00002 0.00000 0.01134 0.01133 2.00628 D47 0.59784 -0.00005 0.00000 -0.03129 -0.03134 0.56650 D48 -1.50488 -0.00002 0.00000 -0.03522 -0.03525 -1.54013 D49 2.76015 -0.00003 0.00000 -0.03370 -0.03375 2.72640 D50 -2.93403 -0.00004 0.00000 -0.02644 -0.02641 -2.96043 D51 1.24644 -0.00002 0.00000 -0.03038 -0.03032 1.21612 D52 -0.77172 -0.00002 0.00000 -0.02885 -0.02881 -0.80053 D53 -0.59385 -0.00002 0.00000 0.00507 0.00517 -0.58868 D54 2.71589 -0.00001 0.00000 0.00668 0.00677 2.72266 D55 2.95237 0.00001 0.00000 0.00006 0.00006 2.95243 D56 -0.02107 0.00002 0.00000 0.00167 0.00166 -0.01941 D57 1.19024 -0.00002 0.00000 0.00407 0.00407 1.19431 D58 -1.78320 0.00000 0.00000 0.00568 0.00567 -1.77753 D59 1.57025 -0.00008 0.00000 -0.01478 -0.01481 1.55544 D60 2.66200 -0.00005 0.00000 -0.01774 -0.01782 2.64418 D61 0.03054 -0.00001 0.00000 -0.02372 -0.02376 0.00679 D62 2.03823 -0.00007 0.00000 -0.02601 -0.02610 2.01213 D63 -0.89618 -0.00008 0.00000 -0.08179 -0.08171 -0.97790 D64 0.19556 -0.00005 0.00000 -0.08475 -0.08472 0.11084 D65 -2.43589 -0.00001 0.00000 -0.09073 -0.09066 -2.52655 D66 -0.42820 -0.00006 0.00000 -0.09302 -0.09301 -0.52121 D67 0.95568 -0.00004 0.00000 0.00784 0.00786 0.96354 D68 -0.01013 0.00001 0.00000 0.00881 0.00881 -0.00132 D69 2.96410 0.00000 0.00000 0.00712 0.00712 2.97122 D70 0.79906 0.00002 0.00000 0.00799 0.00797 0.80703 D71 -2.98301 0.00003 0.00000 0.00964 0.00964 -2.97337 D72 -0.00878 0.00002 0.00000 0.00795 0.00796 -0.00083 D73 -2.17382 0.00004 0.00000 0.00882 0.00880 -2.16502 D74 -0.81913 -0.00001 0.00000 0.00764 0.00766 -0.81147 D75 2.15510 -0.00002 0.00000 0.00595 0.00597 2.16107 D76 -0.00994 0.00000 0.00000 0.00681 0.00682 -0.00312 D77 -2.49742 0.00002 0.00000 -0.00180 -0.00181 -2.49924 D78 -2.36490 0.00002 0.00000 0.00457 0.00450 -2.36039 D79 -1.38247 0.00000 0.00000 -0.00161 -0.00159 -1.38406 D80 -1.76230 -0.00002 0.00000 -0.01641 -0.01639 -1.77869 D81 2.20533 -0.00004 0.00000 -0.01338 -0.01334 2.19200 D82 0.33514 0.00002 0.00000 -0.01394 -0.01397 0.32116 D83 1.59956 0.00006 0.00000 -0.00156 -0.00161 1.59795 D84 1.73209 0.00006 0.00000 0.00481 0.00471 1.73679 D85 2.71452 0.00004 0.00000 -0.00137 -0.00139 2.71313 D86 2.33468 0.00003 0.00000 -0.01616 -0.01619 2.31850 D87 0.01913 0.00000 0.00000 -0.01314 -0.01313 0.00600 D88 -1.85107 0.00006 0.00000 -0.01370 -0.01377 -1.86483 D89 -1.59587 -0.00006 0.00000 -0.00281 -0.00277 -1.59864 D90 -1.74234 -0.00006 0.00000 0.00226 0.00238 -1.73996 D91 -2.71228 -0.00004 0.00000 -0.00244 -0.00241 -2.71469 D92 0.01908 0.00000 0.00000 -0.01308 -0.01309 0.00599 D93 -2.29031 -0.00002 0.00000 -0.01530 -0.01528 -2.30560 D94 1.89201 -0.00006 0.00000 -0.01440 -0.01436 1.87765 D95 2.50050 -0.00002 0.00000 -0.00188 -0.00188 2.49862 D96 2.35403 -0.00002 0.00000 0.00319 0.00327 2.35730 D97 1.38409 -0.00001 0.00000 -0.00151 -0.00152 1.38256 D98 -2.16774 0.00004 0.00000 -0.01215 -0.01220 -2.17994 D99 1.80605 0.00001 0.00000 -0.01438 -0.01439 1.79166 D100 -0.29481 -0.00003 0.00000 -0.01347 -0.01347 -0.30828 D101 -0.52818 -0.00001 0.00000 0.01329 0.01330 -0.51488 D102 -0.01707 0.00000 0.00000 0.01326 0.01328 -0.00379 D103 0.36792 0.00001 0.00000 0.01984 0.01977 0.38769 D104 -0.96742 0.00002 0.00000 0.00944 0.00947 -0.95795 D105 -0.54724 -0.00002 0.00000 0.01966 0.01967 -0.52758 D106 1.25056 0.00000 0.00000 0.01101 0.01097 1.26152 D107 -2.37655 -0.00003 0.00000 0.00483 0.00479 -2.37176 D108 -0.02295 0.00000 0.00000 0.01512 0.01512 -0.00782 D109 0.48817 0.00001 0.00000 0.01508 0.01510 0.50327 D110 0.87315 0.00002 0.00000 0.02166 0.02159 0.89475 D111 -0.46219 0.00003 0.00000 0.01126 0.01129 -0.45089 D112 -0.04201 -0.00001 0.00000 0.02148 0.02149 -0.02052 D113 1.75579 0.00001 0.00000 0.01283 0.01279 1.76858 D114 -1.87131 -0.00002 0.00000 0.00665 0.00661 -1.86470 D115 -0.92641 -0.00001 0.00000 0.01841 0.01848 -0.90793 D116 -0.41530 0.00001 0.00000 0.01838 0.01845 -0.39685 D117 -0.03031 0.00002 0.00000 0.02496 0.02495 -0.00537 D118 -1.36565 0.00003 0.00000 0.01456 0.01465 -1.35100 D119 -0.94548 -0.00002 0.00000 0.02478 0.02484 -0.92063 D120 0.85232 0.00000 0.00000 0.01612 0.01614 0.86847 D121 -2.77478 -0.00002 0.00000 0.00994 0.00996 -2.76482 D122 0.42938 -0.00003 0.00000 0.01062 0.01060 0.43998 D123 0.94049 -0.00002 0.00000 0.01059 0.01058 0.95106 D124 1.32548 -0.00001 0.00000 0.01717 0.01707 1.34255 D125 -0.00986 0.00000 0.00000 0.00677 0.00677 -0.00309 D126 0.41031 -0.00005 0.00000 0.01699 0.01697 0.42728 D127 2.20811 -0.00002 0.00000 0.00834 0.00827 2.21638 D128 -1.41899 -0.00005 0.00000 0.00216 0.00209 -1.41690 D129 -0.02527 0.00001 0.00000 0.02223 0.02223 -0.00304 D130 0.48584 0.00003 0.00000 0.02219 0.02220 0.50804 D131 0.87083 0.00004 0.00000 0.02877 0.02870 0.89952 D132 -0.46451 0.00005 0.00000 0.01837 0.01840 -0.44611 D133 -0.04434 0.00000 0.00000 0.02859 0.02859 -0.01574 D134 1.75346 0.00002 0.00000 0.01994 0.01989 1.77336 D135 -1.87364 0.00000 0.00000 0.01376 0.01372 -1.85993 D136 -1.79456 0.00000 0.00000 0.01612 0.01616 -1.77840 D137 -1.28345 0.00001 0.00000 0.01608 0.01613 -1.26732 D138 -0.89846 0.00002 0.00000 0.02266 0.02262 -0.87584 D139 -2.23380 0.00003 0.00000 0.01226 0.01232 -2.22147 D140 -1.81362 -0.00002 0.00000 0.02248 0.02252 -1.79111 D141 -0.01582 0.00001 0.00000 0.01383 0.01382 -0.00200 D142 2.64026 -0.00002 0.00000 0.00765 0.00764 2.64790 D143 1.84391 0.00002 0.00000 0.01232 0.01238 1.85629 D144 2.35503 0.00003 0.00000 0.01229 0.01235 2.36738 D145 2.74001 0.00004 0.00000 0.01887 0.01885 2.75886 D146 1.40467 0.00005 0.00000 0.00847 0.00855 1.41322 D147 1.82485 0.00001 0.00000 0.01869 0.01874 1.84359 D148 -2.66054 0.00003 0.00000 0.01004 0.01005 -2.65049 D149 -0.00445 0.00000 0.00000 0.00386 0.00387 -0.00059 D150 1.87285 -0.00001 0.00000 0.00528 0.00529 1.87814 D151 -1.27914 -0.00001 0.00000 0.00379 0.00383 -1.27530 D152 1.95065 -0.00002 0.00000 -0.00293 -0.00293 1.94772 D153 -1.20134 -0.00002 0.00000 -0.00442 -0.00438 -1.20572 D154 2.41030 0.00003 0.00000 0.00791 0.00755 2.41785 D155 -0.74168 0.00003 0.00000 0.00642 0.00609 -0.73559 D156 1.52483 -0.00003 0.00000 -0.00653 -0.00649 1.51834 D157 -1.62715 -0.00002 0.00000 -0.00802 -0.00795 -1.63510 D158 2.35902 -0.00002 0.00000 -0.00503 -0.00505 2.35397 D159 -0.79297 -0.00001 0.00000 -0.00652 -0.00650 -0.79947 D160 -2.68129 0.00000 0.00000 -0.00675 -0.00673 -2.68803 D161 0.44990 0.00000 0.00000 -0.00824 -0.00819 0.44172 D162 -0.00250 0.00000 0.00000 -0.00333 -0.00332 -0.00582 D163 3.12870 0.00001 0.00000 -0.00483 -0.00477 3.12393 D164 -1.94286 0.00002 0.00000 -0.00486 -0.00488 -1.94774 D165 1.20903 0.00001 0.00000 -0.00510 -0.00511 1.20392 D166 -1.88718 0.00000 0.00000 0.00006 0.00009 -1.88709 D167 1.26471 0.00000 0.00000 -0.00018 -0.00013 1.26458 D168 -2.41960 -0.00005 0.00000 -0.00736 -0.00734 -2.42694 D169 0.73229 -0.00005 0.00000 -0.00760 -0.00757 0.72473 D170 -1.50656 0.00000 0.00000 -0.00805 -0.00809 -1.51465 D171 1.64533 0.00000 0.00000 -0.00829 -0.00831 1.63702 D172 -2.34571 0.00000 0.00000 -0.00603 -0.00604 -2.35175 D173 0.80618 0.00000 0.00000 -0.00627 -0.00627 0.79991 D174 0.01003 -0.00001 0.00000 -0.00318 -0.00322 0.00681 D175 -3.12126 -0.00001 0.00000 -0.00342 -0.00344 -3.12471 D176 2.69816 -0.00002 0.00000 -0.00818 -0.00820 2.68996 D177 -0.43313 -0.00002 0.00000 -0.00842 -0.00843 -0.44156 D178 -0.01158 0.00001 0.00000 0.00108 0.00113 -0.01045 D179 3.12186 0.00001 0.00000 0.00127 0.00131 3.12317 D180 0.00880 -0.00001 0.00000 0.00133 0.00129 0.01009 D181 -3.12457 -0.00001 0.00000 0.00251 0.00244 -3.12213 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.086329 0.001800 NO RMS Displacement 0.011883 0.001200 NO Predicted change in Energy=-3.802851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398974 -0.783214 -0.498644 2 6 0 1.287954 -1.370431 0.303292 3 6 0 1.312809 1.343783 0.309188 4 6 0 2.415617 0.740718 -0.491965 5 1 0 3.365916 -1.164546 -0.064417 6 1 0 2.353409 -1.161510 -1.554815 7 1 0 3.388702 1.096263 -0.049678 8 1 0 2.383755 1.129532 -1.544762 9 6 0 0.825380 -0.709737 1.438912 10 1 0 0.315290 -1.262708 2.241980 11 6 0 0.837382 0.686909 1.441671 12 1 0 0.336145 1.245286 2.246563 13 1 0 1.172064 2.432066 0.204399 14 1 0 1.130180 -2.456142 0.195591 15 6 0 -0.274692 -0.703358 -1.033322 16 1 0 0.143082 -1.355851 -1.804255 17 6 0 -0.255862 0.705042 -1.036198 18 1 0 0.180826 1.342477 -1.809128 19 6 0 -1.446763 1.158261 -0.265630 20 6 0 -1.477130 -1.120889 -0.260047 21 8 0 -2.153488 0.028949 0.193255 22 8 0 -1.918074 2.245164 0.027894 23 8 0 -1.977618 -2.193572 0.037666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490735 0.000000 3 C 2.521203 2.714334 0.000000 4 C 1.524037 2.522103 1.490543 0.000000 5 H 1.126474 2.120266 3.262905 2.171611 0.000000 6 H 1.122801 2.152070 3.291482 2.179906 1.801795 7 H 2.171075 3.259188 2.121175 1.126465 2.260971 8 H 2.180182 3.296347 2.151734 1.122753 2.901526 9 C 2.497142 1.392883 2.393911 2.891532 2.986834 10 H 3.476014 2.171679 3.394779 3.987423 3.825628 11 C 2.892171 2.394070 1.392851 2.496532 3.477021 12 H 3.988262 3.394733 2.171864 3.475388 4.508595 13 H 3.512492 3.805548 1.102338 2.211788 4.221477 14 H 2.211445 1.102389 3.806007 3.513544 2.595061 15 C 2.727773 2.161801 2.917753 3.100998 3.795458 16 H 2.668629 2.398478 3.622558 3.358887 3.667464 17 C 3.090634 2.912934 2.163049 2.726584 4.190106 18 H 3.340076 3.612190 2.401801 2.662953 4.412933 19 C 4.314315 3.767841 2.824901 3.891471 5.347691 20 C 3.898094 2.832898 3.765952 4.321209 4.847193 21 O 4.675814 3.716704 3.709102 4.674704 5.652844 22 O 5.299549 4.840143 3.366039 4.616762 6.289292 23 O 4.629395 3.378177 4.838751 5.309527 5.442672 6 7 8 9 10 6 H 0.000000 7 H 2.904274 0.000000 8 H 2.291266 1.801750 0.000000 9 C 3.391367 3.471045 3.835851 0.000000 10 H 4.310432 4.501367 4.933638 1.100403 0.000000 11 C 3.833265 2.983443 3.392045 1.396700 2.171193 12 H 4.930770 3.822700 4.310481 2.171121 2.508085 13 H 4.171834 2.600464 2.494865 3.393397 4.305480 14 H 2.497255 4.216712 4.178198 2.165336 2.505203 15 C 2.718230 4.198410 3.269312 2.705945 3.374693 16 H 2.232831 4.430062 3.356349 3.376555 4.050969 17 C 3.249811 3.795935 2.721471 3.049074 3.865838 18 H 3.324867 3.666981 2.228930 3.895741 4.818355 19 C 4.635153 4.840681 4.038548 3.399634 3.905641 20 C 4.043650 5.351293 4.649874 2.890858 3.081075 21 O 4.978460 5.649251 4.981823 3.312246 3.458398 22 O 5.688231 5.430273 4.714193 4.271879 4.711184 23 O 4.728524 6.295080 5.706897 3.467283 3.314051 11 12 13 14 15 11 C 0.000000 12 H 1.100397 0.000000 13 H 2.165278 2.505522 0.000000 14 H 3.393703 4.305525 4.888396 0.000000 15 C 3.048794 3.863674 3.668234 2.560497 0.000000 16 H 3.897558 4.817915 4.409286 2.486843 1.092986 17 C 2.708384 3.379179 2.561379 3.664901 1.408529 18 H 3.380611 4.059827 2.494804 4.398827 2.234908 19 C 2.890392 3.081793 2.949874 4.462877 2.329963 20 C 3.394252 3.894848 4.456168 2.964553 1.489343 21 O 3.307076 3.448742 4.102973 4.118029 2.360220 22 O 3.466909 3.317190 3.100812 5.605556 3.538456 23 O 4.265281 4.696644 5.598644 3.122866 2.503539 16 17 18 19 20 16 H 0.000000 17 C 2.235250 0.000000 18 H 2.698596 1.092905 0.000000 19 C 3.348989 1.489103 2.250637 0.000000 20 C 2.250527 2.329792 3.349126 2.279359 0.000000 21 O 3.343942 2.360009 3.344236 1.409036 1.408925 22 O 4.535686 2.503442 2.931703 1.220512 3.407001 23 O 2.931180 3.538303 4.535766 3.407136 1.220561 21 22 23 21 O 0.000000 22 O 2.234809 0.000000 23 O 2.234891 4.439146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400223 -0.760201 -0.520129 2 6 0 1.303418 -1.359855 0.292107 3 6 0 1.301260 1.354458 0.302648 4 6 0 2.401733 0.763807 -0.510869 5 1 0 3.375334 -1.132591 -0.096538 6 1 0 2.347577 -1.137134 -1.576458 7 1 0 3.375720 1.128304 -0.077951 8 1 0 2.355173 1.154077 -1.562580 9 6 0 0.845978 -0.705751 1.433606 10 1 0 0.349711 -1.265158 2.240867 11 6 0 0.844077 0.690938 1.438764 12 1 0 0.345598 1.242908 2.249764 13 1 0 1.148598 2.441457 0.201275 14 1 0 1.155382 -2.446903 0.184070 15 6 0 -0.279462 -0.706154 -1.027192 16 1 0 0.136851 -1.353125 -1.803549 17 6 0 -0.274710 0.702367 -1.027718 18 1 0 0.147629 1.345449 -1.803937 19 6 0 -1.462087 1.142351 -0.244150 20 6 0 -1.469663 -1.136995 -0.242371 21 8 0 -2.152759 0.005254 0.219924 22 8 0 -1.941173 2.223990 0.056158 23 8 0 -1.956339 -2.215130 0.058525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574794 0.8587695 0.6513966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6644728259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515000141469E-01 A.U. after 14 cycles Convg = 0.4184D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070759 0.000422059 -0.000010821 2 6 0.000220622 -0.000098398 -0.000280125 3 6 0.000239979 0.000099660 -0.000298125 4 6 0.000086013 -0.000624869 -0.000033920 5 1 -0.000168194 0.000214292 -0.000168584 6 1 0.000049259 0.000168934 0.000259008 7 1 -0.000238393 -0.000104582 -0.000120116 8 1 0.000088167 -0.000204689 0.000220080 9 6 -0.000052520 -0.000450297 0.000053059 10 1 -0.000071757 -0.000090734 0.000167928 11 6 -0.000022658 0.000403478 0.000050045 12 1 -0.000082746 0.000105867 0.000148953 13 1 0.000017336 0.000030094 -0.000041552 14 1 -0.000004265 0.000000999 -0.000031541 15 6 0.000123567 0.000116601 0.000093330 16 1 -0.000017426 0.000056167 0.000000153 17 6 -0.000135006 0.000006299 0.000052411 18 1 0.000015312 -0.000011776 0.000030082 19 6 -0.000025170 -0.000190937 -0.000081359 20 6 -0.000043146 0.000042028 -0.000118827 21 8 -0.000040839 -0.000033546 0.000009543 22 8 -0.000042922 0.000132427 0.000043164 23 8 0.000034028 0.000010923 0.000057214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624869 RMS 0.000164619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596811 RMS 0.000065971 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 3 4 5 6 7 8 9 10 12 13 14 15 19 20 22 23 24 25 26 27 30 31 33 34 35 36 37 38 39 41 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03182 0.00040 0.00151 0.00277 0.00467 Eigenvalues --- 0.00492 0.00769 0.01023 0.01368 0.01651 Eigenvalues --- 0.01721 0.02148 0.02212 0.02602 0.02694 Eigenvalues --- 0.02887 0.02933 0.03102 0.03422 0.03996 Eigenvalues --- 0.04008 0.04334 0.04862 0.05288 0.06036 Eigenvalues --- 0.06448 0.06973 0.07725 0.07869 0.09073 Eigenvalues --- 0.09223 0.09357 0.09445 0.10505 0.11707 Eigenvalues --- 0.13273 0.13622 0.16290 0.18794 0.22036 Eigenvalues --- 0.22603 0.24977 0.24994 0.25715 0.26461 Eigenvalues --- 0.26505 0.27896 0.28014 0.28360 0.30887 Eigenvalues --- 0.31213 0.31304 0.32826 0.33577 0.33844 Eigenvalues --- 0.34659 0.36310 0.38329 0.42817 0.49529 Eigenvalues --- 0.57909 0.95598 1.03381 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.34049 -0.33230 -0.24142 -0.22686 -0.15855 R18 R10 D41 R5 D1 1 -0.14544 -0.14355 0.14065 -0.13773 -0.13609 RFO step: Lambda0=2.431818098D-08 Lambda=-9.29394277D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309432 RMS(Int)= 0.00001828 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81708 0.00001 0.00000 -0.00047 -0.00047 2.81662 R2 2.88001 -0.00060 0.00000 -0.00187 -0.00187 2.87814 R3 2.12873 -0.00028 0.00000 -0.00066 -0.00066 2.12806 R4 2.12179 -0.00020 0.00000 -0.00062 -0.00060 2.12118 R5 5.15474 -0.00003 0.00000 0.00055 0.00054 5.15528 R6 5.04298 -0.00002 0.00000 -0.00427 -0.00428 5.03870 R7 2.63217 0.00012 0.00000 0.00029 0.00030 2.63246 R8 2.08321 -0.00002 0.00000 -0.00005 -0.00005 2.08317 R9 4.08521 0.00001 0.00000 0.00156 0.00155 4.08677 R10 4.53247 -0.00003 0.00000 0.00213 0.00213 4.53460 R11 2.81672 0.00002 0.00000 -0.00001 0.00000 2.81672 R12 2.63211 0.00013 0.00000 0.00042 0.00042 2.63253 R13 2.08312 0.00000 0.00000 0.00006 0.00006 2.08318 R14 4.08757 0.00001 0.00000 -0.00136 -0.00136 4.08621 R15 4.53875 -0.00004 0.00000 -0.00425 -0.00425 4.53450 R16 2.12871 -0.00029 0.00000 -0.00060 -0.00060 2.12811 R17 2.12170 -0.00018 0.00000 -0.00058 -0.00057 2.12113 R18 5.15250 -0.00002 0.00000 0.00289 0.00288 5.15538 R19 5.03225 0.00001 0.00000 0.00620 0.00620 5.03845 R20 5.13671 -0.00004 0.00000 0.00566 0.00565 5.14236 R21 5.14284 -0.00003 0.00000 0.00082 0.00082 5.14365 R22 2.07946 0.00020 0.00000 0.00041 0.00041 2.07987 R23 2.63938 0.00038 0.00000 0.00089 0.00089 2.64027 R24 5.11350 0.00006 0.00000 0.00058 0.00059 5.11408 R25 2.07945 0.00020 0.00000 0.00040 0.00040 2.07985 R26 5.11810 0.00007 0.00000 -0.00343 -0.00343 5.11467 R27 4.84031 0.00002 0.00000 -0.00135 -0.00135 4.83895 R28 4.83864 0.00002 0.00000 0.00110 0.00110 4.83974 R29 2.06544 -0.00002 0.00000 -0.00012 -0.00011 2.06533 R30 2.66173 -0.00018 0.00000 -0.00008 -0.00010 2.66164 R31 2.81445 -0.00002 0.00000 -0.00014 -0.00014 2.81431 R32 2.06529 -0.00001 0.00000 0.00006 0.00007 2.06536 R33 2.81400 0.00002 0.00000 0.00030 0.00030 2.81430 R34 2.66269 0.00004 0.00000 -0.00015 -0.00014 2.66255 R35 2.30643 0.00014 0.00000 0.00009 0.00009 2.30652 R36 2.66248 0.00001 0.00000 0.00009 0.00010 2.66259 R37 2.30653 -0.00001 0.00000 0.00000 0.00000 2.30653 A1 1.98195 0.00010 0.00000 -0.00005 -0.00006 1.98188 A2 1.87447 0.00002 0.00000 0.00137 0.00138 1.87585 A3 1.92097 -0.00001 0.00000 0.00022 0.00021 1.92118 A4 1.90438 -0.00006 0.00000 -0.00050 -0.00048 1.90390 A5 1.91927 -0.00007 0.00000 -0.00034 -0.00033 1.91894 A6 1.55309 0.00003 0.00000 -0.00328 -0.00328 1.54980 A7 1.79871 0.00001 0.00000 -0.00558 -0.00559 1.79311 A8 1.85811 0.00000 0.00000 -0.00071 -0.00073 1.85738 A9 2.75665 0.00005 0.00000 0.00302 0.00301 2.75967 A10 2.57098 0.00004 0.00000 0.00571 0.00571 2.57669 A11 0.96816 0.00001 0.00000 0.00134 0.00135 0.96952 A12 2.09353 0.00001 0.00000 -0.00039 -0.00038 2.09315 A13 2.02869 0.00009 0.00000 0.00038 0.00037 2.02906 A14 2.09357 -0.00009 0.00000 0.00033 0.00033 2.09390 A15 2.15916 -0.00001 0.00000 -0.00039 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D108 -0.00782 0.00001 0.00000 0.00732 0.00733 -0.00050 D109 0.50327 -0.00002 0.00000 0.00491 0.00491 0.50818 D110 0.89475 -0.00005 0.00000 0.00538 0.00538 0.90013 D111 -0.45089 -0.00005 0.00000 0.00468 0.00469 -0.44621 D112 -0.02052 0.00002 0.00000 0.01146 0.01146 -0.00906 D113 1.76858 -0.00004 0.00000 0.00346 0.00345 1.77203 D114 -1.86470 -0.00005 0.00000 0.00210 0.00209 -1.86261 D115 -0.90793 0.00006 0.00000 0.00681 0.00681 -0.90113 D116 -0.39685 0.00003 0.00000 0.00439 0.00439 -0.39246 D117 -0.00537 0.00001 0.00000 0.00487 0.00486 -0.00050 D118 -1.35100 0.00001 0.00000 0.00416 0.00417 -1.34684 D119 -0.92063 0.00008 0.00000 0.01095 0.01094 -0.90970 D120 0.86847 0.00001 0.00000 0.00294 0.00293 0.87140 D121 -2.76482 0.00000 0.00000 0.00159 0.00157 -2.76324 D122 0.43998 0.00006 0.00000 0.00556 0.00556 0.44553 D123 0.95106 0.00003 0.00000 0.00315 0.00314 0.95421 D124 1.34255 0.00000 0.00000 0.00362 0.00361 1.34616 D125 -0.00309 0.00000 0.00000 0.00292 0.00292 -0.00017 D126 0.42728 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0.00328 0.00329 2.37067 D145 2.75886 0.00000 0.00000 0.00375 0.00376 2.76262 D146 1.41322 0.00000 0.00000 0.00305 0.00306 1.41629 D147 1.84359 0.00007 0.00000 0.00983 0.00983 1.85343 D148 -2.65049 0.00001 0.00000 0.00183 0.00183 -2.64866 D149 -0.00059 0.00000 0.00000 0.00047 0.00047 -0.00012 D150 1.87814 0.00000 0.00000 0.00592 0.00592 1.88405 D151 -1.27530 0.00000 0.00000 0.00767 0.00767 -1.26763 D152 1.94772 0.00005 0.00000 0.00181 0.00181 1.94953 D153 -1.20572 0.00005 0.00000 0.00357 0.00357 -1.20216 D154 2.41785 -0.00006 0.00000 0.00640 0.00637 2.42422 D155 -0.73559 -0.00006 0.00000 0.00815 0.00813 -0.72747 D156 1.51834 0.00005 0.00000 -0.00015 -0.00015 1.51819 D157 -1.63510 0.00005 0.00000 0.00160 0.00161 -1.63350 D158 2.35397 0.00003 0.00000 0.00073 0.00073 2.35470 D159 -0.79947 0.00003 0.00000 0.00248 0.00248 -0.79699 D160 -2.68803 0.00004 0.00000 0.00097 0.00098 -2.68705 D161 0.44172 0.00004 0.00000 0.00273 0.00273 0.44445 D162 -0.00582 -0.00001 0.00000 0.00034 0.00035 -0.00547 D163 3.12393 0.00000 0.00000 0.00210 0.00210 3.12603 D164 -1.94774 -0.00003 0.00000 -0.00104 -0.00104 -1.94878 D165 1.20392 -0.00003 0.00000 -0.00099 -0.00099 1.20293 D166 -1.88709 0.00003 0.00000 0.00341 0.00341 -1.88368 D167 1.26458 0.00003 0.00000 0.00346 0.00346 1.26804 D168 -2.42694 0.00008 0.00000 0.00308 0.00310 -2.42384 D169 0.72473 0.00008 0.00000 0.00312 0.00315 0.72787 D170 -1.51465 -0.00003 0.00000 -0.00266 -0.00266 -1.51731 D171 1.63702 -0.00004 0.00000 -0.00261 -0.00261 1.63440 D172 -2.35175 -0.00002 0.00000 -0.00217 -0.00218 -2.35393 D173 0.79991 -0.00003 0.00000 -0.00212 -0.00213 0.79778 D174 0.00681 0.00001 0.00000 -0.00114 -0.00114 0.00567 D175 -3.12471 0.00000 0.00000 -0.00109 -0.00109 -3.12580 D176 2.68996 -0.00003 0.00000 -0.00233 -0.00234 2.68762 D177 -0.44156 -0.00003 0.00000 -0.00228 -0.00229 -0.44385 D178 -0.01045 -0.00001 0.00000 0.00135 0.00136 -0.00910 D179 3.12317 -0.00001 0.00000 0.00131 0.00132 3.12448 D180 0.01009 0.00001 0.00000 -0.00106 -0.00106 0.00902 D181 -3.12213 0.00001 0.00000 -0.00245 -0.00245 -3.12458 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.014954 0.001800 NO RMS Displacement 0.003094 0.001200 NO Predicted change in Energy=-4.659574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399735 -0.785655 -0.496050 2 6 0 1.286792 -1.370480 0.304508 3 6 0 1.315216 1.343851 0.307287 4 6 0 2.415944 0.737305 -0.494096 5 1 0 3.366031 -1.164732 -0.059329 6 1 0 2.357204 -1.166805 -1.550982 7 1 0 3.389581 1.094565 -0.055225 8 1 0 2.382522 1.121906 -1.548072 9 6 0 0.824248 -0.708097 1.439348 10 1 0 0.312615 -1.259460 2.242834 11 6 0 0.838912 0.688995 1.440847 12 1 0 0.339102 1.249285 2.245586 13 1 0 1.177724 2.432503 0.201676 14 1 0 1.126285 -2.455738 0.196527 15 6 0 -0.273291 -0.699242 -1.034344 16 1 0 0.147023 -1.347938 -1.807015 17 6 0 -0.258199 0.709154 -1.033308 18 1 0 0.176371 1.349847 -1.804786 19 6 0 -1.451108 1.156766 -0.262263 20 6 0 -1.475449 -1.122311 -0.263790 21 8 0 -2.155916 0.024331 0.191620 22 8 0 -1.925052 2.241634 0.034720 23 8 0 -1.972437 -2.197192 0.031856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.521175 2.714481 0.000000 4 C 1.523047 2.521014 1.490542 0.000000 5 H 1.126123 2.120835 3.260864 2.170123 0.000000 6 H 1.122482 2.151768 3.292764 2.178553 1.800768 7 H 2.170103 3.259997 2.120507 1.126149 2.259424 8 H 2.178494 3.293124 2.151920 1.122454 2.900407 9 C 2.496786 1.393040 2.394389 2.891520 2.985834 10 H 3.475924 2.172201 3.395405 3.987712 3.825215 11 C 2.891770 2.394432 1.393075 2.496671 3.474646 12 H 3.987951 3.395448 2.172267 3.475810 4.505819 13 H 3.512359 3.805936 1.102371 2.211556 4.218638 14 H 2.211450 1.102364 3.805894 3.512221 2.597810 15 C 2.728057 2.162624 2.915057 3.096372 3.796314 16 H 2.666365 2.399606 3.616721 3.349626 3.667422 17 C 3.096403 2.915755 2.162330 2.728110 4.194655 18 H 3.349106 3.616951 2.399553 2.666234 4.420821 19 C 4.319335 3.768859 2.830537 3.896638 5.351202 20 C 3.896708 2.830994 3.767744 4.319046 4.845981 21 O 4.677919 3.716246 3.715275 4.677654 5.654091 22 O 5.305655 4.841084 3.373373 4.624597 6.293467 23 O 4.624609 3.373480 4.839784 5.305261 5.438155 6 7 8 9 10 6 H 0.000000 7 H 2.901187 0.000000 8 H 2.288853 1.800974 0.000000 9 C 3.391525 3.473367 3.834294 0.000000 10 H 4.310681 4.504468 4.932179 1.100618 0.000000 11 C 3.834090 2.984733 3.391723 1.397170 2.171785 12 H 4.931952 3.824016 4.310874 2.171803 2.508886 13 H 4.173487 2.597766 2.496161 3.394134 4.306429 14 H 2.496056 4.217883 4.173882 2.165659 2.506095 15 C 2.721219 4.194407 3.260957 2.706257 3.375949 16 H 2.232322 4.421399 3.341352 3.377411 4.054199 17 C 3.259991 3.796247 2.721903 3.048659 3.864502 18 H 3.339759 3.667540 2.232703 3.896060 4.817704 19 C 4.643600 4.845515 4.043667 3.398594 3.901843 20 C 4.043275 5.350380 4.644333 2.891516 3.082069 21 O 4.982341 5.653218 4.982832 3.312802 3.456769 22 O 5.698212 5.437755 4.723792 4.269958 4.705378 23 O 4.723650 6.292415 5.698970 3.466971 3.315001 11 12 13 14 15 11 C 0.000000 12 H 1.100609 0.000000 13 H 2.165677 2.506164 0.000000 14 H 3.394151 4.306448 4.888513 0.000000 15 C 3.048077 3.863900 3.666199 2.561080 0.000000 16 H 3.895692 4.817264 4.403284 2.490051 1.092927 17 C 2.706567 3.376338 2.560663 3.666855 1.408477 18 H 3.377843 4.054887 2.490128 4.403415 2.234848 19 C 2.891987 3.082648 2.958632 4.461348 2.329835 20 C 3.397483 3.900517 4.460122 2.959551 1.489270 21 O 3.312302 3.456068 4.112487 4.113832 2.360260 22 O 3.468051 3.316486 3.113121 5.603761 3.538357 23 O 4.268374 4.703405 5.602359 3.113847 2.503545 16 17 18 19 20 16 H 0.000000 17 C 2.234827 0.000000 18 H 2.697945 1.092940 0.000000 19 C 3.348705 1.489262 2.250632 0.000000 20 C 2.250526 2.329832 3.348842 2.279208 0.000000 21 O 3.343829 2.360246 3.343978 1.408961 1.408980 22 O 4.535472 2.503513 2.931730 1.220557 3.406960 23 O 2.931688 3.538366 4.535650 3.406953 1.220563 21 22 23 21 O 0.000000 22 O 2.234804 0.000000 23 O 2.234806 4.439080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402189 -0.760487 -0.515954 2 6 0 1.304135 -1.357094 0.296385 3 6 0 1.302532 1.357386 0.297490 4 6 0 2.401554 0.762560 -0.514941 5 1 0 3.377091 -1.128577 -0.089071 6 1 0 2.352964 -1.142742 -1.570195 7 1 0 3.375667 1.130845 -0.086360 8 1 0 2.352968 1.146111 -1.568711 9 6 0 0.846057 -0.699163 1.435619 10 1 0 0.348904 -1.255654 2.244640 11 6 0 0.845267 0.698006 1.436255 12 1 0 0.347640 1.253232 2.245843 13 1 0 1.151909 2.444384 0.192756 14 1 0 1.154545 -2.444128 0.190623 15 6 0 -0.277058 -0.703995 -1.026579 16 1 0 0.142392 -1.348481 -1.803232 17 6 0 -0.277551 0.704482 -1.026414 18 1 0 0.141890 1.349465 -1.802677 19 6 0 -1.467299 1.139346 -0.243283 20 6 0 -1.466419 -1.139862 -0.243401 21 8 0 -2.154789 -0.000536 0.218450 22 8 0 -1.950125 2.219088 0.058041 23 8 0 -1.948388 -2.219992 0.057924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578256 0.8581766 0.6510002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6276932238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047064986E-01 A.U. after 12 cycles Convg = 0.5045D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002796 0.000055879 -0.000063065 2 6 0.000008349 -0.000009848 0.000000610 3 6 0.000026306 0.000002913 0.000009469 4 6 0.000011545 -0.000027632 -0.000016064 5 1 -0.000024590 0.000014621 0.000028089 6 1 -0.000007391 0.000022730 0.000014959 7 1 -0.000012801 -0.000018412 -0.000010733 8 1 -0.000005998 -0.000010878 0.000018820 9 6 -0.000005099 -0.000077426 -0.000001765 10 1 -0.000003359 0.000000483 0.000021222 11 6 0.000003651 0.000082470 -0.000026415 12 1 -0.000009345 0.000000344 0.000017666 13 1 0.000003172 -0.000003888 -0.000006657 14 1 -0.000003303 -0.000001843 -0.000001580 15 6 -0.000046695 -0.000014760 -0.000001133 16 1 0.000016311 0.000000762 0.000011932 17 6 0.000002255 -0.000014036 0.000038401 18 1 -0.000001699 -0.000006399 0.000013297 19 6 0.000013357 -0.000019359 -0.000016337 20 6 0.000005937 0.000018742 -0.000012096 21 8 0.000035076 -0.000007058 -0.000017053 22 8 -0.000006480 0.000027991 0.000002343 23 8 -0.000001993 -0.000015396 -0.000003910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082470 RMS 0.000022826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056820 RMS 0.000007363 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 3 4 5 6 7 8 9 10 12 13 14 15 16 18 19 20 22 23 24 25 26 27 30 31 33 34 35 36 37 38 39 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03256 0.00007 0.00156 0.00274 0.00473 Eigenvalues --- 0.00600 0.00816 0.00988 0.01346 0.01584 Eigenvalues --- 0.01719 0.02081 0.02198 0.02535 0.02690 Eigenvalues --- 0.02814 0.02881 0.03087 0.03313 0.03990 Eigenvalues --- 0.03994 0.04322 0.04853 0.05265 0.05900 Eigenvalues --- 0.06446 0.06960 0.07724 0.07860 0.09070 Eigenvalues --- 0.09232 0.09339 0.09445 0.10482 0.11710 Eigenvalues --- 0.13269 0.13612 0.16230 0.18800 0.22056 Eigenvalues --- 0.22598 0.24990 0.24994 0.25724 0.26477 Eigenvalues --- 0.26509 0.27894 0.28047 0.28446 0.30888 Eigenvalues --- 0.31219 0.31341 0.32844 0.33577 0.33875 Eigenvalues --- 0.34658 0.36346 0.38334 0.42817 0.49685 Eigenvalues --- 0.58090 0.95599 1.03656 Eigenvectors required to have negative eigenvalues: R14 R9 R27 R28 R15 1 -0.33916 -0.33316 -0.23632 -0.22506 -0.15442 R18 R10 D41 D1 R5 1 -0.14745 -0.14234 0.13889 -0.13632 -0.13608 RFO step: Lambda0=4.983400269D-09 Lambda=-1.39494445D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020614 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81662 0.00001 0.00000 0.00005 0.00005 2.81666 R2 2.87814 -0.00005 0.00000 -0.00015 -0.00015 2.87799 R3 2.12806 -0.00002 0.00000 -0.00003 -0.00003 2.12803 R4 2.12118 -0.00001 0.00000 -0.00009 -0.00009 2.12110 R5 5.15528 -0.00001 0.00000 -0.00047 -0.00047 5.15481 R6 5.03870 0.00000 0.00000 -0.00078 -0.00078 5.03792 R7 2.63246 0.00000 0.00000 0.00004 0.00004 2.63251 R8 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R9 4.08677 0.00000 0.00000 -0.00048 -0.00048 4.08628 R10 4.53460 0.00000 0.00000 -0.00049 -0.00049 4.53411 R11 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81669 R12 2.63253 -0.00001 0.00000 -0.00001 -0.00001 2.63252 R13 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R14 4.08621 0.00001 0.00000 0.00015 0.00015 4.08637 R15 4.53450 0.00000 0.00000 -0.00022 -0.00022 4.53428 R16 2.12811 -0.00002 0.00000 -0.00006 -0.00006 2.12805 R17 2.12113 -0.00002 0.00000 -0.00005 -0.00005 2.12108 R18 5.15538 0.00000 0.00000 -0.00065 -0.00065 5.15473 R19 5.03845 -0.00001 0.00000 -0.00109 -0.00109 5.03736 R20 5.14236 -0.00001 0.00000 0.00000 0.00000 5.14236 R21 5.14365 -0.00001 0.00000 -0.00137 -0.00137 5.14229 R22 2.07987 0.00002 0.00000 0.00004 0.00004 2.07990 R23 2.64027 0.00006 0.00000 0.00011 0.00011 2.64038 R24 5.11408 0.00001 0.00000 0.00007 0.00007 5.11415 R25 2.07985 0.00002 0.00000 0.00004 0.00004 2.07989 R26 5.11467 0.00000 0.00000 0.00011 0.00011 5.11478 R27 4.83895 0.00000 0.00000 0.00030 0.00030 4.83925 R28 4.83974 0.00000 0.00000 -0.00044 -0.00044 4.83930 R29 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R30 2.66164 0.00000 0.00000 0.00003 0.00003 2.66166 R31 2.81431 -0.00003 0.00000 -0.00006 -0.00006 2.81425 R32 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06533 R33 2.81430 -0.00003 0.00000 -0.00008 -0.00008 2.81422 R34 2.66255 -0.00001 0.00000 0.00001 0.00001 2.66256 R35 2.30652 0.00003 0.00000 0.00002 0.00002 2.30654 R36 2.66259 -0.00001 0.00000 -0.00002 -0.00002 2.66256 R37 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 1.98188 0.00001 0.00000 0.00007 0.00007 1.98195 A2 1.87585 -0.00001 0.00000 -0.00022 -0.00022 1.87563 A3 1.92118 0.00000 0.00000 0.00007 0.00007 1.92126 A4 1.90390 0.00000 0.00000 -0.00013 -0.00013 1.90377 A5 1.91894 -0.00001 0.00000 -0.00003 -0.00003 1.91891 A6 1.54980 0.00001 0.00000 -0.00004 -0.00004 1.54976 A7 1.79311 0.00001 0.00000 -0.00012 -0.00012 1.79300 A8 1.85738 0.00001 0.00000 0.00024 0.00024 1.85763 A9 2.75967 -0.00001 0.00000 -0.00010 -0.00010 2.75957 A10 2.57669 0.00000 0.00000 0.00030 0.00030 2.57699 A11 0.96952 0.00000 0.00000 0.00013 0.00013 0.96965 A12 2.09315 0.00000 0.00000 -0.00008 -0.00008 2.09307 A13 2.02906 0.00001 0.00000 0.00004 0.00004 2.02910 A14 2.09390 -0.00001 0.00000 -0.00002 -0.00002 2.09387 A15 2.15876 0.00000 0.00000 0.00029 0.00029 2.15905 A16 1.42417 0.00000 0.00000 0.00006 0.00006 1.42423 A17 2.09288 0.00001 0.00000 0.00011 0.00011 2.09299 A18 2.02914 0.00000 0.00000 0.00002 0.00002 2.02916 A19 2.09387 -0.00001 0.00000 -0.00003 -0.00003 2.09384 A20 2.15931 0.00000 0.00000 0.00001 0.00001 2.15932 A21 1.42428 0.00000 0.00000 0.00010 0.00010 1.42438 A22 1.98203 0.00001 0.00000 0.00001 0.00001 1.98203 A23 1.90384 0.00000 0.00000 -0.00007 -0.00007 1.90377 A24 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A25 1.54979 0.00000 0.00000 0.00007 0.00007 1.54986 A26 1.79277 0.00000 0.00000 0.00018 0.00018 1.79295 A27 1.87533 0.00000 0.00000 0.00006 0.00006 1.87539 A28 1.92136 0.00000 0.00000 -0.00002 -0.00002 1.92133 A29 1.85769 0.00000 0.00000 0.00003 0.00003 1.85772 A30 2.75919 0.00000 0.00000 0.00020 0.00020 2.75939 A31 2.57720 0.00000 0.00000 -0.00017 -0.00017 2.57703 A32 0.96996 0.00000 0.00000 -0.00039 -0.00039 0.96957 A33 2.10699 0.00001 0.00000 0.00008 0.00008 2.10708 A34 2.06333 -0.00001 0.00000 -0.00005 -0.00005 2.06328 A35 2.10021 0.00001 0.00000 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Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-6.725613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1225 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7281 -DE/DX = 0.0 ! ! R6 R(1,16) 2.6664 -DE/DX = 0.0 ! ! R7 R(2,9) 1.393 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R9 R(2,15) 2.1626 -DE/DX = 0.0 ! ! R10 R(2,16) 2.3996 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R13 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,17) 2.1623 -DE/DX = 0.0 ! ! R15 R(3,18) 2.3996 -DE/DX = 0.0 ! ! R16 R(4,7) 1.1261 -DE/DX = 0.0 ! ! R17 R(4,8) 1.1225 -DE/DX = 0.0 ! ! R18 R(4,17) 2.7281 -DE/DX = 0.0 ! ! R19 R(4,18) 2.6662 -DE/DX = 0.0 ! ! R20 R(6,15) 2.7212 -DE/DX = 0.0 ! ! R21 R(8,17) 2.7219 -DE/DX = 0.0 ! ! R22 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3972 -DE/DX = 0.0001 ! ! R24 R(9,15) 2.7063 -DE/DX = 0.0 ! ! R25 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R26 R(11,17) 2.7066 -DE/DX = 0.0 ! ! R27 R(13,17) 2.5607 -DE/DX = 0.0 ! ! R28 R(14,15) 2.5611 -DE/DX = 0.0 ! ! R29 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R30 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R31 R(15,20) 1.4893 -DE/DX = 0.0 ! ! R32 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R33 R(17,19) 1.4893 -DE/DX = 0.0 ! ! R34 R(19,21) 1.409 -DE/DX = 0.0 ! ! R35 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R36 R(20,21) 1.409 -DE/DX = 0.0 ! ! R37 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5536 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.4782 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0757 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.0852 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9469 -DE/DX = 0.0 ! ! A6 A(4,1,15) 88.7971 -DE/DX = 0.0 ! ! A7 A(4,1,16) 102.7378 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.4203 -DE/DX = 0.0 ! ! A9 A(5,1,15) 158.1172 -DE/DX = 0.0 ! ! A10 A(5,1,16) 147.6334 -DE/DX = 0.0 ! ! A11 A(6,1,16) 55.5492 -DE/DX = 0.0 ! ! A12 A(1,2,9) 119.9285 -DE/DX = 0.0 ! ! A13 A(1,2,14) 116.2566 -DE/DX = 0.0 ! ! A14 A(9,2,14) 119.9715 -DE/DX = 0.0 ! ! A15 A(9,2,16) 123.6879 -DE/DX = 0.0 ! ! A16 A(14,2,16) 81.5988 -DE/DX = 0.0 ! ! A17 A(4,3,11) 119.9133 -DE/DX = 0.0 ! ! A18 A(4,3,13) 116.2611 -DE/DX = 0.0 ! ! A19 A(11,3,13) 119.9697 -DE/DX = 0.0 ! ! A20 A(11,3,18) 123.7194 -DE/DX = 0.0 ! ! A21 A(13,3,18) 81.6055 -DE/DX = 0.0 ! ! A22 A(1,4,3) 113.5617 -DE/DX = 0.0 ! ! A23 A(1,4,7) 109.0822 -DE/DX = 0.0 ! ! A24 A(1,4,8) 109.944 -DE/DX = 0.0 ! ! A25 A(1,4,17) 88.7965 -DE/DX = 0.0 ! ! A26 A(1,4,18) 102.7183 -DE/DX = 0.0 ! ! A27 A(3,4,7) 107.4483 -DE/DX = 0.0 ! ! A28 A(3,4,8) 110.0857 -DE/DX = 0.0 ! ! A29 A(7,4,8) 106.438 -DE/DX = 0.0 ! ! A30 A(7,4,17) 158.0897 -DE/DX = 0.0 ! ! A31 A(7,4,18) 147.6627 -DE/DX = 0.0 ! ! A32 A(8,4,18) 55.5749 -DE/DX = 0.0 ! ! A33 A(2,9,10) 120.7217 -DE/DX = 0.0 ! ! A34 A(2,9,11) 118.2199 -DE/DX = 0.0 ! ! A35 A(10,9,11) 120.3331 -DE/DX = 0.0 ! ! A36 A(10,9,15) 118.7121 -DE/DX = 0.0 ! ! A37 A(11,9,15) 90.1126 -DE/DX = 0.0 ! ! A38 A(3,11,9) 118.2141 -DE/DX = 0.0 ! ! A39 A(3,11,12) 120.7258 -DE/DX = 0.0 ! ! A40 A(9,11,12) 120.3355 -DE/DX = 0.0 ! ! A41 A(9,11,17) 90.1268 -DE/DX = 0.0 ! ! A42 A(12,11,17) 118.7194 -DE/DX = 0.0 ! ! A43 A(1,15,9) 54.7012 -DE/DX = 0.0 ! ! A44 A(1,15,14) 49.3066 -DE/DX = 0.0 ! ! A45 A(1,15,17) 91.205 -DE/DX = 0.0 ! ! A46 A(1,15,20) 132.831 -DE/DX = 0.0 ! ! A47 A(2,15,6) 50.7188 -DE/DX = 0.0 ! ! A48 A(2,15,17) 107.5885 -DE/DX = 0.0 ! ! A49 A(2,15,20) 100.01 -DE/DX = 0.0 ! ! A50 A(6,15,9) 77.3463 -DE/DX = 0.0 ! ! A51 A(6,15,14) 56.2992 -DE/DX = 0.0 ! ! A52 A(6,15,16) 52.5579 -DE/DX = 0.0 ! ! A53 A(6,15,17) 99.2994 -DE/DX = 0.0 ! ! A54 A(6,15,20) 146.0702 -DE/DX = 0.0 ! ! A55 A(9,15,14) 48.4574 -DE/DX = 0.0 ! ! A56 A(9,15,16) 119.2296 -DE/DX = 0.0 ! ! A57 A(9,15,17) 89.8999 -DE/DX = 0.0 ! ! A58 A(9,15,20) 81.5759 -DE/DX = 0.0 ! ! A59 A(14,15,16) 73.8913 -DE/DX = 0.0 ! ! A60 A(14,15,17) 132.8118 -DE/DX = 0.0 ! ! A61 A(14,15,20) 89.8639 -DE/DX = 0.0 ! ! A62 A(16,15,17) 126.1502 -DE/DX = 0.0 ! ! A63 A(16,15,20) 120.5051 -DE/DX = 0.0 ! ! A64 A(17,15,20) 106.9975 -DE/DX = 0.0 ! ! A65 A(3,17,8) 50.7129 -DE/DX = 0.0 ! ! A66 A(3,17,15) 107.5634 -DE/DX = 0.0 ! ! A67 A(3,17,19) 99.9998 -DE/DX = 0.0 ! ! A68 A(4,17,11) 54.6946 -DE/DX = 0.0 ! ! A69 A(4,17,13) 49.312 -DE/DX = 0.0 ! ! A70 A(4,17,15) 91.2014 -DE/DX = 0.0 ! ! A71 A(4,17,19) 132.8225 -DE/DX = 0.0 ! ! A72 A(8,17,11) 77.3349 -DE/DX = 0.0 ! ! A73 A(8,17,13) 56.2974 -DE/DX = 0.0 ! ! A74 A(8,17,15) 99.3165 -DE/DX = 0.0 ! ! A75 A(8,17,18) 52.5445 -DE/DX = 0.0 ! ! A76 A(8,17,19) 146.0427 -DE/DX = 0.0 ! ! A77 A(11,17,13) 48.4579 -DE/DX = 0.0 ! ! A78 A(11,17,15) 89.8607 -DE/DX = 0.0 ! ! A79 A(11,17,18) 119.2389 -DE/DX = 0.0 ! ! A80 A(11,17,19) 81.5845 -DE/DX = 0.0 ! ! A81 A(13,17,15) 132.7916 -DE/DX = 0.0 ! ! A82 A(13,17,18) 73.9154 -DE/DX = 0.0 ! ! A83 A(13,17,19) 89.8393 -DE/DX = 0.0 ! ! A84 A(15,17,18) 126.1512 -DE/DX = 0.0 ! ! A85 A(15,17,19) 106.9981 -DE/DX = 0.0 ! ! A86 A(18,17,19) 120.5146 -DE/DX = 0.0 ! ! A87 A(17,19,21) 109.0202 -DE/DX = 0.0 ! ! A88 A(17,19,22) 134.7611 -DE/DX = 0.0 ! ! A89 A(21,19,22) 116.2164 -DE/DX = 0.0 ! ! A90 A(15,20,21) 109.0197 -DE/DX = 0.0 ! ! A91 A(15,20,23) 134.7632 -DE/DX = 0.0 ! ! A92 A(21,20,23) 116.2149 -DE/DX = 0.0 ! ! A93 A(19,21,20) 107.9617 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.187 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.8815 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 88.5581 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -69.3734 -DE/DX = 0.0 ! ! D5 D(6,1,2,9) -155.9353 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) 46.1331 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0353 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 119.7662 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -123.8706 -DE/DX = 0.0 ! ! D10 D(2,1,4,17) -47.3086 -DE/DX = 0.0 ! ! D11 D(2,1,4,18) -66.1892 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -119.8715 -DE/DX = 0.0 ! ! D13 D(5,1,4,7) -0.0701 -DE/DX = 0.0 ! ! D14 D(5,1,4,8) 116.2932 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -167.1448 -DE/DX = 0.0 ! ! D16 D(5,1,4,18) 173.9746 -DE/DX = 0.0 ! ! D17 D(6,1,4,3) 123.7832 -DE/DX = 0.0 ! ! D18 D(6,1,4,7) -116.4154 -DE/DX = 0.0 ! ! D19 D(6,1,4,8) -0.0521 -DE/DX = 0.0 ! ! D20 D(6,1,4,17) 76.5099 -DE/DX = 0.0 ! ! D21 D(6,1,4,18) 57.6293 -DE/DX = 0.0 ! ! D22 D(15,1,4,3) 47.257 -DE/DX = 0.0 ! ! D23 D(15,1,4,7) 167.0585 -DE/DX = 0.0 ! ! D24 D(15,1,4,8) -76.5782 -DE/DX = 0.0 ! ! D25 D(15,1,4,17) -0.0163 -DE/DX = 0.0 ! ! D26 D(15,1,4,18) -18.8968 -DE/DX = 0.0 ! ! D27 D(16,1,4,3) 66.1234 -DE/DX = 0.0 ! ! D28 D(16,1,4,7) -174.0752 -DE/DX = 0.0 ! ! D29 D(16,1,4,8) -57.7119 -DE/DX = 0.0 ! ! D30 D(16,1,4,17) 18.8501 -DE/DX = 0.0 ! ! D31 D(16,1,4,18) -0.0305 -DE/DX = 0.0 ! ! D32 D(4,1,15,9) -88.9925 -DE/DX = 0.0 ! ! D33 D(4,1,15,14) -151.4212 -DE/DX = 0.0 ! ! D34 D(4,1,15,17) 0.0316 -DE/DX = 0.0 ! ! D35 D(4,1,15,20) -114.6897 -DE/DX = 0.0 ! ! D36 D(5,1,15,9) 56.6166 -DE/DX = 0.0 ! ! D37 D(5,1,15,14) -5.8122 -DE/DX = 0.0 ! ! D38 D(5,1,15,17) 145.6406 -DE/DX = 0.0 ! ! D39 D(5,1,15,20) 30.9194 -DE/DX = 0.0 ! ! D40 D(1,2,9,10) -156.054 -DE/DX = 0.0 ! ! D41 D(1,2,9,11) 33.6707 -DE/DX = 0.0 ! ! D42 D(14,2,9,10) 1.056 -DE/DX = 0.0 ! ! D43 D(14,2,9,11) -169.2193 -DE/DX = 0.0 ! ! D44 D(16,2,9,10) 101.5265 -DE/DX = 0.0 ! ! D45 D(16,2,9,11) -68.7488 -DE/DX = 0.0 ! ! D46 D(15,2,16,1) 115.2318 -DE/DX = 0.0 ! ! D47 D(11,3,4,1) 32.2438 -DE/DX = 0.0 ! ! D48 D(11,3,4,7) -88.4818 -DE/DX = 0.0 ! ! D49 D(11,3,4,8) 156.002 -DE/DX = 0.0 ! ! D50 D(13,3,4,1) -169.859 -DE/DX = 0.0 ! ! D51 D(13,3,4,7) 69.4153 -DE/DX = 0.0 ! ! D52 D(13,3,4,8) -46.1009 -DE/DX = 0.0 ! ! D53 D(4,3,11,9) -33.6926 -DE/DX = 0.0 ! ! D54 D(4,3,11,12) 156.0276 -DE/DX = 0.0 ! ! D55 D(13,3,11,9) 169.2318 -DE/DX = 0.0 ! ! D56 D(13,3,11,12) -1.0479 -DE/DX = 0.0 ! ! D57 D(18,3,11,9) 68.731 -DE/DX = 0.0 ! ! D58 D(18,3,11,12) -101.5487 -DE/DX = 0.0 ! ! D59 D(1,4,17,11) 89.0098 -DE/DX = 0.0 ! ! D60 D(1,4,17,13) 151.4413 -DE/DX = 0.0 ! ! D61 D(1,4,17,15) 0.0316 -DE/DX = 0.0 ! ! D62 D(1,4,17,19) 114.7462 -DE/DX = 0.0 ! ! D63 D(7,4,17,11) -56.4844 -DE/DX = 0.0 ! ! D64 D(7,4,17,13) 5.9471 -DE/DX = 0.0 ! ! D65 D(7,4,17,15) -145.4626 -DE/DX = 0.0 ! ! D66 D(7,4,17,19) -30.748 -DE/DX = 0.0 ! ! D67 D(17,4,18,3) 55.4557 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0052 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 170.3243 -DE/DX = 0.0 ! ! D70 D(2,9,11,17) 46.4036 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -170.3092 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0098 -DE/DX = 0.0 ! ! D73 D(10,9,11,17) -123.9108 -DE/DX = 0.0 ! ! D74 D(15,9,11,3) -46.4085 -DE/DX = 0.0 ! ! D75 D(15,9,11,12) 123.9106 -DE/DX = 0.0 ! ! D76 D(15,9,11,17) -0.0101 -DE/DX = 0.0 ! ! D77 D(10,9,15,1) -143.2002 -DE/DX = 0.0 ! ! D78 D(10,9,15,6) -135.1918 -DE/DX = 0.0 ! ! D79 D(10,9,15,14) -79.3066 -DE/DX = 0.0 ! ! D80 D(10,9,15,16) -102.2934 -DE/DX = 0.0 ! ! D81 D(10,9,15,17) 125.2524 -DE/DX = 0.0 ! ! D82 D(10,9,15,20) 18.0483 -DE/DX = 0.0 ! ! D83 D(11,9,15,1) 91.5667 -DE/DX = 0.0 ! ! D84 D(11,9,15,6) 99.5751 -DE/DX = 0.0 ! ! D85 D(11,9,15,14) 155.4603 -DE/DX = 0.0 ! ! D86 D(11,9,15,16) 132.4735 -DE/DX = 0.0 ! ! D87 D(11,9,15,17) 0.0193 -DE/DX = 0.0 ! ! D88 D(11,9,15,20) -107.1849 -DE/DX = 0.0 ! ! D89 D(9,11,17,4) -91.5516 -DE/DX = 0.0 ! ! D90 D(9,11,17,8) -99.5635 -DE/DX = 0.0 ! ! D91 D(9,11,17,13) -155.4568 -DE/DX = 0.0 ! ! D92 D(9,11,17,15) 0.0193 -DE/DX = 0.0 ! ! D93 D(9,11,17,18) -132.4112 -DE/DX = 0.0 ! ! D94 D(9,11,17,19) 107.2298 -DE/DX = 0.0 ! ! D95 D(12,11,17,4) 143.2 -DE/DX = 0.0 ! ! D96 D(12,11,17,8) 135.1881 -DE/DX = 0.0 ! ! D97 D(12,11,17,13) 79.2948 -DE/DX = 0.0 ! ! D98 D(12,11,17,15) -125.2291 -DE/DX = 0.0 ! ! D99 D(12,11,17,18) 102.3404 -DE/DX = 0.0 ! ! D100 D(12,11,17,19) -18.0185 -DE/DX = 0.0 ! ! D101 D(1,15,17,3) -29.1624 -DE/DX = 0.0 ! ! D102 D(1,15,17,4) -0.0176 -DE/DX = 0.0 ! ! D103 D(1,15,17,8) 22.4396 -DE/DX = 0.0 ! ! D104 D(1,15,17,11) -54.6996 -DE/DX = 0.0 ! ! D105 D(1,15,17,13) -29.6532 -DE/DX = 0.0 ! ! D106 D(1,15,17,18) 72.3961 -DE/DX = 0.0 ! ! D107 D(1,15,17,19) -135.8536 -DE/DX = 0.0 ! ! D108 D(2,15,17,3) -0.0285 -DE/DX = 0.0 ! ! D109 D(2,15,17,4) 29.1163 -DE/DX = 0.0 ! ! D110 D(2,15,17,8) 51.5735 -DE/DX = 0.0 ! ! D111 D(2,15,17,11) -25.5657 -DE/DX = 0.0 ! ! D112 D(2,15,17,13) -0.5192 -DE/DX = 0.0 ! ! D113 D(2,15,17,18) 101.53 -DE/DX = 0.0 ! ! D114 D(2,15,17,19) -106.7196 -DE/DX = 0.0 ! ! D115 D(6,15,17,3) -51.6309 -DE/DX = 0.0 ! ! D116 D(6,15,17,4) -22.4861 -DE/DX = 0.0 ! ! D117 D(6,15,17,8) -0.0289 -DE/DX = 0.0 ! ! D118 D(6,15,17,11) -77.1681 -DE/DX = 0.0 ! ! D119 D(6,15,17,13) -52.1217 -DE/DX = 0.0 ! ! D120 D(6,15,17,18) 49.9276 -DE/DX = 0.0 ! ! D121 D(6,15,17,19) -158.3221 -DE/DX = 0.0 ! ! D122 D(9,15,17,3) 25.5272 -DE/DX = 0.0 ! ! D123 D(9,15,17,4) 54.672 -DE/DX = 0.0 ! ! D124 D(9,15,17,8) 77.1292 -DE/DX = 0.0 ! ! D125 D(9,15,17,11) -0.01 -DE/DX = 0.0 ! ! D126 D(9,15,17,13) 25.0364 -DE/DX = 0.0 ! ! D127 D(9,15,17,18) 127.0857 -DE/DX = 0.0 ! ! D128 D(9,15,17,19) -81.1639 -DE/DX = 0.0 ! ! D129 D(14,15,17,3) 0.4362 -DE/DX = 0.0 ! ! D130 D(14,15,17,4) 29.581 -DE/DX = 0.0 ! ! D131 D(14,15,17,8) 52.0382 -DE/DX = 0.0 ! ! D132 D(14,15,17,11) -25.101 -DE/DX = 0.0 ! ! D133 D(14,15,17,13) -0.0546 -DE/DX = 0.0 ! ! D134 D(14,15,17,18) 101.9947 -DE/DX = 0.0 ! ! D135 D(14,15,17,19) -106.2549 -DE/DX = 0.0 ! ! D136 D(16,15,17,3) -101.5912 -DE/DX = 0.0 ! ! D137 D(16,15,17,4) -72.4464 -DE/DX = 0.0 ! ! D138 D(16,15,17,8) -49.9892 -DE/DX = 0.0 ! ! D139 D(16,15,17,11) -127.1284 -DE/DX = 0.0 ! ! D140 D(16,15,17,13) -102.082 -DE/DX = 0.0 ! ! D141 D(16,15,17,18) -0.0327 -DE/DX = 0.0 ! ! D142 D(16,15,17,19) 151.7177 -DE/DX = 0.0 ! ! D143 D(20,15,17,3) 106.6843 -DE/DX = 0.0 ! ! D144 D(20,15,17,4) 135.8291 -DE/DX = 0.0 ! ! D145 D(20,15,17,8) 158.2864 -DE/DX = 0.0 ! ! D146 D(20,15,17,11) 81.1472 -DE/DX = 0.0 ! ! D147 D(20,15,17,13) 106.1936 -DE/DX = 0.0 ! ! D148 D(20,15,17,18) -151.7571 -DE/DX = 0.0 ! ! D149 D(20,15,17,19) -0.0068 -DE/DX = 0.0 ! ! D150 D(1,15,20,21) 107.9483 -DE/DX = 0.0 ! ! D151 D(1,15,20,23) -72.63 -DE/DX = 0.0 ! ! D152 D(2,15,20,21) 111.6998 -DE/DX = 0.0 ! ! D153 D(2,15,20,23) -68.8785 -DE/DX = 0.0 ! ! D154 D(6,15,20,21) 138.8975 -DE/DX = 0.0 ! ! D155 D(6,15,20,23) -41.6808 -DE/DX = 0.0 ! ! D156 D(9,15,20,21) 86.9859 -DE/DX = 0.0 ! ! D157 D(9,15,20,23) -93.5924 -DE/DX = 0.0 ! ! D158 D(14,15,20,21) 134.9142 -DE/DX = 0.0 ! ! D159 D(14,15,20,23) -45.6641 -DE/DX = 0.0 ! ! D160 D(16,15,20,21) -153.9566 -DE/DX = 0.0 ! ! D161 D(16,15,20,23) 25.4651 -DE/DX = 0.0 ! ! D162 D(17,15,20,21) -0.3135 -DE/DX = 0.0 ! ! D163 D(17,15,20,23) 179.1082 -DE/DX = 0.0 ! ! D164 D(3,17,19,21) -111.6569 -DE/DX = 0.0 ! ! D165 D(3,17,19,22) 68.9229 -DE/DX = 0.0 ! ! D166 D(4,17,19,21) -107.9267 -DE/DX = 0.0 ! ! D167 D(4,17,19,22) 72.6532 -DE/DX = 0.0 ! ! D168 D(8,17,19,21) -138.8758 -DE/DX = 0.0 ! ! D169 D(8,17,19,22) 41.7041 -DE/DX = 0.0 ! ! D170 D(11,17,19,21) -86.9354 -DE/DX = 0.0 ! ! D171 D(11,17,19,22) 93.6444 -DE/DX = 0.0 ! ! D172 D(13,17,19,21) -134.8702 -DE/DX = 0.0 ! ! D173 D(13,17,19,22) 45.7096 -DE/DX = 0.0 ! ! D174 D(15,17,19,21) 0.325 -DE/DX = 0.0 ! ! D175 D(15,17,19,22) -179.0952 -DE/DX = 0.0 ! ! D176 D(18,17,19,21) 153.9895 -DE/DX = 0.0 ! ! D177 D(18,17,19,22) -25.4306 -DE/DX = 0.0 ! ! D178 D(17,19,21,20) -0.5213 -DE/DX = 0.0 ! ! D179 D(22,19,21,20) 179.0198 -DE/DX = 0.0 ! ! D180 D(15,20,21,19) 0.517 -DE/DX = 0.0 ! ! D181 D(23,20,21,19) -179.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399735 -0.785655 -0.496050 2 6 0 1.286792 -1.370480 0.304508 3 6 0 1.315216 1.343851 0.307287 4 6 0 2.415944 0.737305 -0.494096 5 1 0 3.366031 -1.164732 -0.059329 6 1 0 2.357204 -1.166805 -1.550982 7 1 0 3.389581 1.094565 -0.055225 8 1 0 2.382522 1.121906 -1.548072 9 6 0 0.824248 -0.708097 1.439348 10 1 0 0.312615 -1.259460 2.242834 11 6 0 0.838912 0.688995 1.440847 12 1 0 0.339102 1.249285 2.245586 13 1 0 1.177724 2.432503 0.201676 14 1 0 1.126285 -2.455738 0.196527 15 6 0 -0.273291 -0.699242 -1.034344 16 1 0 0.147023 -1.347938 -1.807015 17 6 0 -0.258199 0.709154 -1.033308 18 1 0 0.176371 1.349847 -1.804786 19 6 0 -1.451108 1.156766 -0.262263 20 6 0 -1.475449 -1.122311 -0.263790 21 8 0 -2.155916 0.024331 0.191620 22 8 0 -1.925052 2.241634 0.034720 23 8 0 -1.972437 -2.197192 0.031856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.521175 2.714481 0.000000 4 C 1.523047 2.521014 1.490542 0.000000 5 H 1.126123 2.120835 3.260864 2.170123 0.000000 6 H 1.122482 2.151768 3.292764 2.178553 1.800768 7 H 2.170103 3.259997 2.120507 1.126149 2.259424 8 H 2.178494 3.293124 2.151920 1.122454 2.900407 9 C 2.496786 1.393040 2.394389 2.891520 2.985834 10 H 3.475924 2.172201 3.395405 3.987712 3.825215 11 C 2.891770 2.394432 1.393075 2.496671 3.474646 12 H 3.987951 3.395448 2.172267 3.475810 4.505819 13 H 3.512359 3.805936 1.102371 2.211556 4.218638 14 H 2.211450 1.102364 3.805894 3.512221 2.597810 15 C 2.728057 2.162624 2.915057 3.096372 3.796314 16 H 2.666365 2.399606 3.616721 3.349626 3.667422 17 C 3.096403 2.915755 2.162330 2.728110 4.194655 18 H 3.349106 3.616951 2.399553 2.666234 4.420821 19 C 4.319335 3.768859 2.830537 3.896638 5.351202 20 C 3.896708 2.830994 3.767744 4.319046 4.845981 21 O 4.677919 3.716246 3.715275 4.677654 5.654091 22 O 5.305655 4.841084 3.373373 4.624597 6.293467 23 O 4.624609 3.373480 4.839784 5.305261 5.438155 6 7 8 9 10 6 H 0.000000 7 H 2.901187 0.000000 8 H 2.288853 1.800974 0.000000 9 C 3.391525 3.473367 3.834294 0.000000 10 H 4.310681 4.504468 4.932179 1.100618 0.000000 11 C 3.834090 2.984733 3.391723 1.397170 2.171785 12 H 4.931952 3.824016 4.310874 2.171803 2.508886 13 H 4.173487 2.597766 2.496161 3.394134 4.306429 14 H 2.496056 4.217883 4.173882 2.165659 2.506095 15 C 2.721219 4.194407 3.260957 2.706257 3.375949 16 H 2.232322 4.421399 3.341352 3.377411 4.054199 17 C 3.259991 3.796247 2.721903 3.048659 3.864502 18 H 3.339759 3.667540 2.232703 3.896060 4.817704 19 C 4.643600 4.845515 4.043667 3.398594 3.901843 20 C 4.043275 5.350380 4.644333 2.891516 3.082069 21 O 4.982341 5.653218 4.982832 3.312802 3.456769 22 O 5.698212 5.437755 4.723792 4.269958 4.705378 23 O 4.723650 6.292415 5.698970 3.466971 3.315001 11 12 13 14 15 11 C 0.000000 12 H 1.100609 0.000000 13 H 2.165677 2.506164 0.000000 14 H 3.394151 4.306448 4.888513 0.000000 15 C 3.048077 3.863900 3.666199 2.561080 0.000000 16 H 3.895692 4.817264 4.403284 2.490051 1.092927 17 C 2.706567 3.376338 2.560663 3.666855 1.408477 18 H 3.377843 4.054887 2.490128 4.403415 2.234848 19 C 2.891987 3.082648 2.958632 4.461348 2.329835 20 C 3.397483 3.900517 4.460122 2.959551 1.489270 21 O 3.312302 3.456068 4.112487 4.113832 2.360260 22 O 3.468051 3.316486 3.113121 5.603761 3.538357 23 O 4.268374 4.703405 5.602359 3.113847 2.503545 16 17 18 19 20 16 H 0.000000 17 C 2.234827 0.000000 18 H 2.697945 1.092940 0.000000 19 C 3.348705 1.489262 2.250632 0.000000 20 C 2.250526 2.329832 3.348842 2.279208 0.000000 21 O 3.343829 2.360246 3.343978 1.408961 1.408980 22 O 4.535472 2.503513 2.931730 1.220557 3.406960 23 O 2.931688 3.538366 4.535650 3.406953 1.220563 21 22 23 21 O 0.000000 22 O 2.234804 0.000000 23 O 2.234806 4.439080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402189 -0.760487 -0.515954 2 6 0 1.304135 -1.357094 0.296385 3 6 0 1.302532 1.357386 0.297490 4 6 0 2.401554 0.762560 -0.514941 5 1 0 3.377091 -1.128577 -0.089071 6 1 0 2.352964 -1.142742 -1.570195 7 1 0 3.375667 1.130845 -0.086360 8 1 0 2.352968 1.146111 -1.568711 9 6 0 0.846057 -0.699163 1.435619 10 1 0 0.348904 -1.255654 2.244640 11 6 0 0.845267 0.698006 1.436255 12 1 0 0.347640 1.253232 2.245843 13 1 0 1.151909 2.444384 0.192756 14 1 0 1.154545 -2.444128 0.190623 15 6 0 -0.277058 -0.703995 -1.026579 16 1 0 0.142392 -1.348481 -1.803232 17 6 0 -0.277551 0.704482 -1.026414 18 1 0 0.141890 1.349465 -1.802677 19 6 0 -1.467299 1.139346 -0.243283 20 6 0 -1.466419 -1.139862 -0.243401 21 8 0 -2.154789 -0.000536 0.218450 22 8 0 -1.950125 2.219088 0.058041 23 8 0 -1.948388 -2.219992 0.057924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578256 0.8581766 0.6510002 ********************************************************************** 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 -1.45884 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96998 -0.89294 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68079 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60025 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45831 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909923 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206917 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826716 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678899 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678907 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258658 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265271 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265272 Mulliken atomic charges: 1 1 C -0.140036 2 C -0.083381 3 C -0.083487 4 C -0.140033 5 H 0.099397 6 H 0.090077 7 H 0.099377 8 H 0.090105 9 C -0.150334 10 H 0.152715 11 C -0.150367 12 H 0.152717 13 H 0.138730 14 H 0.138719 15 C -0.206917 16 H 0.173270 17 C -0.206830 18 H 0.173284 19 C 0.321101 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049437 2 C 0.055337 3 C 0.055244 4 C 0.049449 9 C 0.002381 11 C 0.002350 15 C -0.033647 17 C -0.033546 19 C 0.321101 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8565 Y= 0.0015 Z= -1.9286 Tot= 6.1659 N-N= 4.686276932238D+02 E-N=-8.394589043835D+02 KE=-4.711712036324D+01 1|1|UNPC-CHWS-273|FTS|RAM1|ZDO|C10H10O3|DF910|14-Mar-2013|0||# opt=(ts ,modredundant,noeigen) freq am1 geom=connectivity||diels alder NUMER2 mal 321G HF freze AM1 OPTFREQ||0,1|C,2.3997353156,-0.7856546592,-0.496 0497587|C,1.286792018,-1.3704801093,0.304507773|C,1.3152159786,1.34385 05886,0.3072871528|C,2.4159442127,0.7373051112,-0.4940956042|H,3.36603 07348,-1.1647324083,-0.0593285285|H,2.3572044298,-1.1668047669,-1.5509 81721|H,3.3895813442,1.0945653814,-0.0552253382|H,2.3825218963,1.12190 60248,-1.5480724665|C,0.8242483692,-0.7080968124,1.4393484963|H,0.3126 153222,-1.2594601223,2.2428343313|C,0.8389123392,0.6889953348,1.440847 3205|H,0.3391019717,1.2492849857,2.2455860203|H,1.1777243422,2.4325025 771,0.201676012|H,1.1262854893,-2.4557375115,0.1965265646|C,-0.2732905 983,-0.6992424435,-1.0343442545|H,0.1470233653,-1.3479375166,-1.807015 3914|C,-0.258199059,0.7091535659,-1.0333081574|H,0.1763707687,1.349847 3379,-1.8047856337|C,-1.4511084586,1.1567659262,-0.2622629579|C,-1.475 4490385,-1.1223113398,-0.263790458|O,-2.1559161644,0.0243313363,0.1916 196466|O,-1.9250517442,2.2416340106,0.034719869|O,-1.9724368351,-2.197 1924907,0.0318560835||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0515047 |RMSD=5.045e-009|RMSF=2.283e-005|Dipole=2.3117384,-0.0245361,-0.734884 6|PG=C01 [X(C10H10O3)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 14:51:12 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\Malaeic\nummer 2\diels_alder_nummer2_mal_321G_HF_Freeze2_AM1_OPTFREQ.chk ------------------------------------------------ diels alder NUMER2 mal 321G HF freze AM1 OPTFREQ ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3997353156,-0.7856546592,-0.4960497587 C,0,1.286792018,-1.3704801093,0.304507773 C,0,1.3152159786,1.3438505886,0.3072871528 C,0,2.4159442127,0.7373051112,-0.4940956042 H,0,3.3660307348,-1.1647324083,-0.0593285285 H,0,2.3572044298,-1.1668047669,-1.550981721 H,0,3.3895813442,1.0945653814,-0.0552253382 H,0,2.3825218963,1.1219060248,-1.5480724665 C,0,0.8242483692,-0.7080968124,1.4393484963 H,0,0.3126153222,-1.2594601223,2.2428343313 C,0,0.8389123392,0.6889953348,1.4408473205 H,0,0.3391019717,1.2492849857,2.2455860203 H,0,1.1777243422,2.4325025771,0.201676012 H,0,1.1262854893,-2.4557375115,0.1965265646 C,0,-0.2732905983,-0.6992424435,-1.0343442545 H,0,0.1470233653,-1.3479375166,-1.8070153914 C,0,-0.258199059,0.7091535659,-1.0333081574 H,0,0.1763707687,1.3498473379,-1.8047856337 C,0,-1.4511084586,1.1567659262,-0.2622629579 C,0,-1.4754490385,-1.1223113398,-0.263790458 O,0,-2.1559161644,0.0243313363,0.1916196466 O,0,-1.9250517442,2.2416340106,0.034719869 O,0,-1.9724368351,-2.1971924907,0.0318560835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1261 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1225 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7281 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.6664 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.393 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.1626 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.3996 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.1623 calculate D2E/DX2 analytically ! ! R15 R(3,18) 2.3996 calculate D2E/DX2 analytically ! ! R16 R(4,7) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.1225 calculate D2E/DX2 analytically ! ! R18 R(4,17) 2.7281 calculate D2E/DX2 analytically ! ! R19 R(4,18) 2.6662 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.7212 calculate D2E/DX2 analytically ! ! R21 R(8,17) 2.7219 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(9,15) 2.7063 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R26 R(11,17) 2.7066 calculate D2E/DX2 analytically ! ! R27 R(13,17) 2.5607 calculate D2E/DX2 analytically ! ! R28 R(14,15) 2.5611 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R30 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R31 R(15,20) 1.4893 calculate D2E/DX2 analytically ! ! R32 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(17,19) 1.4893 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R37 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5536 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.4782 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.0757 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.0852 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.9469 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 88.7971 calculate D2E/DX2 analytically ! ! A7 A(4,1,16) 102.7378 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 106.4203 calculate D2E/DX2 analytically ! ! A9 A(5,1,15) 158.1172 calculate D2E/DX2 analytically ! ! A10 A(5,1,16) 147.6334 calculate D2E/DX2 analytically ! ! A11 A(6,1,16) 55.5492 calculate D2E/DX2 analytically ! ! A12 A(1,2,9) 119.9285 calculate D2E/DX2 analytically ! ! A13 A(1,2,14) 116.2566 calculate D2E/DX2 analytically ! ! A14 A(9,2,14) 119.9715 calculate D2E/DX2 analytically ! ! A15 A(9,2,16) 123.6879 calculate D2E/DX2 analytically ! ! A16 A(14,2,16) 81.5988 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 119.9133 calculate D2E/DX2 analytically ! ! A18 A(4,3,13) 116.2611 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 119.9697 calculate D2E/DX2 analytically ! ! A20 A(11,3,18) 123.7194 calculate D2E/DX2 analytically ! ! A21 A(13,3,18) 81.6055 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 113.5617 calculate D2E/DX2 analytically ! ! A23 A(1,4,7) 109.0822 calculate D2E/DX2 analytically ! ! A24 A(1,4,8) 109.944 calculate D2E/DX2 analytically ! ! A25 A(1,4,17) 88.7965 calculate D2E/DX2 analytically ! ! A26 A(1,4,18) 102.7183 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 107.4483 calculate D2E/DX2 analytically ! ! A28 A(3,4,8) 110.0857 calculate D2E/DX2 analytically ! ! A29 A(7,4,8) 106.438 calculate D2E/DX2 analytically ! ! A30 A(7,4,17) 158.0897 calculate D2E/DX2 analytically ! ! A31 A(7,4,18) 147.6627 calculate D2E/DX2 analytically ! ! A32 A(8,4,18) 55.5749 calculate D2E/DX2 analytically ! ! A33 A(2,9,10) 120.7217 calculate D2E/DX2 analytically ! ! A34 A(2,9,11) 118.2199 calculate D2E/DX2 analytically ! ! A35 A(10,9,11) 120.3331 calculate D2E/DX2 analytically ! ! A36 A(10,9,15) 118.7121 calculate D2E/DX2 analytically ! ! A37 A(11,9,15) 90.1126 calculate D2E/DX2 analytically ! ! A38 A(3,11,9) 118.2141 calculate D2E/DX2 analytically ! ! A39 A(3,11,12) 120.7258 calculate D2E/DX2 analytically ! ! A40 A(9,11,12) 120.3355 calculate D2E/DX2 analytically ! ! A41 A(9,11,17) 90.1268 calculate D2E/DX2 analytically ! ! A42 A(12,11,17) 118.7194 calculate D2E/DX2 analytically ! ! A43 A(1,15,9) 54.7012 calculate D2E/DX2 analytically ! ! A44 A(1,15,14) 49.3066 calculate D2E/DX2 analytically ! ! A45 A(1,15,17) 91.205 calculate D2E/DX2 analytically ! ! A46 A(1,15,20) 132.831 calculate D2E/DX2 analytically ! ! A47 A(2,15,6) 50.7188 calculate D2E/DX2 analytically ! ! A48 A(2,15,17) 107.5885 calculate D2E/DX2 analytically ! ! A49 A(2,15,20) 100.01 calculate D2E/DX2 analytically ! ! A50 A(6,15,9) 77.3463 calculate D2E/DX2 analytically ! ! A51 A(6,15,14) 56.2992 calculate D2E/DX2 analytically ! ! A52 A(6,15,16) 52.5579 calculate D2E/DX2 analytically ! ! A53 A(6,15,17) 99.2994 calculate D2E/DX2 analytically ! ! A54 A(6,15,20) 146.0702 calculate D2E/DX2 analytically ! ! A55 A(9,15,14) 48.4574 calculate D2E/DX2 analytically ! ! A56 A(9,15,16) 119.2296 calculate D2E/DX2 analytically ! ! A57 A(9,15,17) 89.8999 calculate D2E/DX2 analytically ! ! A58 A(9,15,20) 81.5759 calculate D2E/DX2 analytically ! ! A59 A(14,15,16) 73.8913 calculate D2E/DX2 analytically ! ! A60 A(14,15,17) 132.8118 calculate D2E/DX2 analytically ! ! A61 A(14,15,20) 89.8639 calculate D2E/DX2 analytically ! ! A62 A(16,15,17) 126.1502 calculate D2E/DX2 analytically ! ! A63 A(16,15,20) 120.5051 calculate D2E/DX2 analytically ! ! A64 A(17,15,20) 106.9975 calculate D2E/DX2 analytically ! ! A65 A(3,17,8) 50.7129 calculate D2E/DX2 analytically ! ! A66 A(3,17,15) 107.5634 calculate D2E/DX2 analytically ! ! A67 A(3,17,19) 99.9998 calculate D2E/DX2 analytically ! ! A68 A(4,17,11) 54.6946 calculate D2E/DX2 analytically ! ! A69 A(4,17,13) 49.312 calculate D2E/DX2 analytically ! ! A70 A(4,17,15) 91.2014 calculate D2E/DX2 analytically ! ! A71 A(4,17,19) 132.8225 calculate D2E/DX2 analytically ! ! A72 A(8,17,11) 77.3349 calculate D2E/DX2 analytically ! ! A73 A(8,17,13) 56.2974 calculate D2E/DX2 analytically ! ! A74 A(8,17,15) 99.3165 calculate D2E/DX2 analytically ! ! A75 A(8,17,18) 52.5445 calculate D2E/DX2 analytically ! ! A76 A(8,17,19) 146.0427 calculate D2E/DX2 analytically ! ! A77 A(11,17,13) 48.4579 calculate D2E/DX2 analytically ! ! A78 A(11,17,15) 89.8607 calculate D2E/DX2 analytically ! ! A79 A(11,17,18) 119.2389 calculate D2E/DX2 analytically ! ! A80 A(11,17,19) 81.5845 calculate D2E/DX2 analytically ! ! A81 A(13,17,15) 132.7916 calculate D2E/DX2 analytically ! ! A82 A(13,17,18) 73.9154 calculate D2E/DX2 analytically ! ! A83 A(13,17,19) 89.8393 calculate D2E/DX2 analytically ! ! A84 A(15,17,18) 126.1512 calculate D2E/DX2 analytically ! ! A85 A(15,17,19) 106.9981 calculate D2E/DX2 analytically ! ! A86 A(18,17,19) 120.5146 calculate D2E/DX2 analytically ! ! A87 A(17,19,21) 109.0202 calculate D2E/DX2 analytically ! ! A88 A(17,19,22) 134.7611 calculate D2E/DX2 analytically ! ! A89 A(21,19,22) 116.2164 calculate D2E/DX2 analytically ! ! A90 A(15,20,21) 109.0197 calculate D2E/DX2 analytically ! ! A91 A(15,20,23) 134.7632 calculate D2E/DX2 analytically ! ! A92 A(21,20,23) 116.2149 calculate D2E/DX2 analytically ! ! A93 A(19,21,20) 107.9617 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.187 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.8815 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 88.5581 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -69.3734 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,9) -155.9353 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) 46.1331 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0353 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 119.7662 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -123.8706 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,17) -47.3086 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,18) -66.1892 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -119.8715 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,7) -0.0701 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,8) 116.2932 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -167.1448 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,18) 173.9746 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,3) 123.7832 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,7) -116.4154 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,8) -0.0521 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,17) 76.5099 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,18) 57.6293 calculate D2E/DX2 analytically ! ! D22 D(15,1,4,3) 47.257 calculate D2E/DX2 analytically ! ! D23 D(15,1,4,7) 167.0585 calculate D2E/DX2 analytically ! ! D24 D(15,1,4,8) -76.5782 calculate D2E/DX2 analytically ! ! D25 D(15,1,4,17) -0.0163 calculate D2E/DX2 analytically ! ! D26 D(15,1,4,18) -18.8968 calculate D2E/DX2 analytically ! ! D27 D(16,1,4,3) 66.1234 calculate D2E/DX2 analytically ! ! D28 D(16,1,4,7) -174.0752 calculate D2E/DX2 analytically ! ! D29 D(16,1,4,8) -57.7119 calculate D2E/DX2 analytically ! ! D30 D(16,1,4,17) 18.8501 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,18) -0.0305 calculate D2E/DX2 analytically ! ! D32 D(4,1,15,9) -88.9925 calculate D2E/DX2 analytically ! ! D33 D(4,1,15,14) -151.4212 calculate D2E/DX2 analytically ! ! D34 D(4,1,15,17) 0.0316 calculate D2E/DX2 analytically ! ! D35 D(4,1,15,20) -114.6897 calculate D2E/DX2 analytically ! ! D36 D(5,1,15,9) 56.6166 calculate D2E/DX2 analytically ! ! D37 D(5,1,15,14) -5.8122 calculate D2E/DX2 analytically ! ! D38 D(5,1,15,17) 145.6406 calculate D2E/DX2 analytically ! ! D39 D(5,1,15,20) 30.9194 calculate D2E/DX2 analytically ! ! D40 D(1,2,9,10) -156.054 calculate D2E/DX2 analytically ! ! D41 D(1,2,9,11) 33.6707 calculate D2E/DX2 analytically ! ! D42 D(14,2,9,10) 1.056 calculate D2E/DX2 analytically ! ! D43 D(14,2,9,11) -169.2193 calculate D2E/DX2 analytically ! ! D44 D(16,2,9,10) 101.5265 calculate D2E/DX2 analytically ! ! D45 D(16,2,9,11) -68.7488 calculate D2E/DX2 analytically ! ! D46 D(15,2,16,1) 115.2318 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,1) 32.2438 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,7) -88.4818 calculate D2E/DX2 analytically ! ! D49 D(11,3,4,8) 156.002 calculate D2E/DX2 analytically ! ! D50 D(13,3,4,1) -169.859 calculate D2E/DX2 analytically ! ! D51 D(13,3,4,7) 69.4153 calculate D2E/DX2 analytically ! ! D52 D(13,3,4,8) -46.1009 calculate D2E/DX2 analytically ! ! D53 D(4,3,11,9) -33.6926 calculate D2E/DX2 analytically ! ! D54 D(4,3,11,12) 156.0276 calculate D2E/DX2 analytically ! ! D55 D(13,3,11,9) 169.2318 calculate D2E/DX2 analytically ! ! D56 D(13,3,11,12) -1.0479 calculate D2E/DX2 analytically ! ! D57 D(18,3,11,9) 68.731 calculate D2E/DX2 analytically ! ! D58 D(18,3,11,12) -101.5487 calculate D2E/DX2 analytically ! ! D59 D(1,4,17,11) 89.0098 calculate D2E/DX2 analytically ! ! D60 D(1,4,17,13) 151.4413 calculate D2E/DX2 analytically ! ! D61 D(1,4,17,15) 0.0316 calculate D2E/DX2 analytically ! ! D62 D(1,4,17,19) 114.7462 calculate D2E/DX2 analytically ! ! D63 D(7,4,17,11) -56.4844 calculate D2E/DX2 analytically ! ! D64 D(7,4,17,13) 5.9471 calculate D2E/DX2 analytically ! ! D65 D(7,4,17,15) -145.4626 calculate D2E/DX2 analytically ! ! D66 D(7,4,17,19) -30.748 calculate D2E/DX2 analytically ! ! D67 D(17,4,18,3) 55.4557 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0052 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 170.3243 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,17) 46.4036 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -170.3092 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0098 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,17) -123.9108 calculate D2E/DX2 analytically ! ! D74 D(15,9,11,3) -46.4085 calculate D2E/DX2 analytically ! ! D75 D(15,9,11,12) 123.9106 calculate D2E/DX2 analytically ! ! D76 D(15,9,11,17) -0.0101 calculate D2E/DX2 analytically ! ! D77 D(10,9,15,1) -143.2002 calculate D2E/DX2 analytically ! ! D78 D(10,9,15,6) -135.1918 calculate D2E/DX2 analytically ! ! D79 D(10,9,15,14) -79.3066 calculate D2E/DX2 analytically ! ! D80 D(10,9,15,16) -102.2934 calculate D2E/DX2 analytically ! ! D81 D(10,9,15,17) 125.2524 calculate D2E/DX2 analytically ! ! D82 D(10,9,15,20) 18.0483 calculate D2E/DX2 analytically ! ! D83 D(11,9,15,1) 91.5667 calculate D2E/DX2 analytically ! ! D84 D(11,9,15,6) 99.5751 calculate D2E/DX2 analytically ! ! D85 D(11,9,15,14) 155.4603 calculate D2E/DX2 analytically ! ! D86 D(11,9,15,16) 132.4735 calculate D2E/DX2 analytically ! ! D87 D(11,9,15,17) 0.0193 calculate D2E/DX2 analytically ! ! D88 D(11,9,15,20) -107.1849 calculate D2E/DX2 analytically ! ! D89 D(9,11,17,4) -91.5516 calculate D2E/DX2 analytically ! ! D90 D(9,11,17,8) -99.5635 calculate D2E/DX2 analytically ! ! D91 D(9,11,17,13) -155.4568 calculate D2E/DX2 analytically ! ! D92 D(9,11,17,15) 0.0193 calculate D2E/DX2 analytically ! ! D93 D(9,11,17,18) -132.4112 calculate D2E/DX2 analytically ! ! D94 D(9,11,17,19) 107.2298 calculate D2E/DX2 analytically ! ! D95 D(12,11,17,4) 143.2 calculate D2E/DX2 analytically ! ! D96 D(12,11,17,8) 135.1881 calculate D2E/DX2 analytically ! ! D97 D(12,11,17,13) 79.2948 calculate D2E/DX2 analytically ! ! D98 D(12,11,17,15) -125.2291 calculate D2E/DX2 analytically ! ! D99 D(12,11,17,18) 102.3404 calculate D2E/DX2 analytically ! ! D100 D(12,11,17,19) -18.0185 calculate D2E/DX2 analytically ! ! D101 D(1,15,17,3) -29.1624 calculate D2E/DX2 analytically ! ! D102 D(1,15,17,4) -0.0176 calculate D2E/DX2 analytically ! ! D103 D(1,15,17,8) 22.4396 calculate D2E/DX2 analytically ! ! D104 D(1,15,17,11) -54.6996 calculate D2E/DX2 analytically ! ! D105 D(1,15,17,13) -29.6532 calculate D2E/DX2 analytically ! ! D106 D(1,15,17,18) 72.3961 calculate D2E/DX2 analytically ! ! D107 D(1,15,17,19) -135.8536 calculate D2E/DX2 analytically ! ! D108 D(2,15,17,3) -0.0285 calculate D2E/DX2 analytically ! ! D109 D(2,15,17,4) 29.1163 calculate D2E/DX2 analytically ! ! D110 D(2,15,17,8) 51.5735 calculate D2E/DX2 analytically ! ! D111 D(2,15,17,11) -25.5657 calculate D2E/DX2 analytically ! ! D112 D(2,15,17,13) -0.5192 calculate D2E/DX2 analytically ! ! D113 D(2,15,17,18) 101.53 calculate D2E/DX2 analytically ! ! D114 D(2,15,17,19) -106.7196 calculate D2E/DX2 analytically ! ! D115 D(6,15,17,3) -51.6309 calculate D2E/DX2 analytically ! ! D116 D(6,15,17,4) -22.4861 calculate D2E/DX2 analytically ! ! D117 D(6,15,17,8) -0.0289 calculate D2E/DX2 analytically ! ! D118 D(6,15,17,11) -77.1681 calculate D2E/DX2 analytically ! ! D119 D(6,15,17,13) -52.1217 calculate D2E/DX2 analytically ! ! D120 D(6,15,17,18) 49.9276 calculate D2E/DX2 analytically ! ! D121 D(6,15,17,19) -158.3221 calculate D2E/DX2 analytically ! ! D122 D(9,15,17,3) 25.5272 calculate D2E/DX2 analytically ! ! D123 D(9,15,17,4) 54.672 calculate D2E/DX2 analytically ! ! D124 D(9,15,17,8) 77.1292 calculate D2E/DX2 analytically ! ! D125 D(9,15,17,11) -0.01 calculate D2E/DX2 analytically ! ! D126 D(9,15,17,13) 25.0364 calculate D2E/DX2 analytically ! ! D127 D(9,15,17,18) 127.0857 calculate D2E/DX2 analytically ! ! D128 D(9,15,17,19) -81.1639 calculate D2E/DX2 analytically ! ! D129 D(14,15,17,3) 0.4362 calculate D2E/DX2 analytically ! ! D130 D(14,15,17,4) 29.581 calculate D2E/DX2 analytically ! ! D131 D(14,15,17,8) 52.0382 calculate D2E/DX2 analytically ! ! D132 D(14,15,17,11) -25.101 calculate D2E/DX2 analytically ! ! D133 D(14,15,17,13) -0.0546 calculate D2E/DX2 analytically ! ! D134 D(14,15,17,18) 101.9947 calculate D2E/DX2 analytically ! ! D135 D(14,15,17,19) -106.2549 calculate D2E/DX2 analytically ! ! D136 D(16,15,17,3) -101.5912 calculate D2E/DX2 analytically ! ! D137 D(16,15,17,4) -72.4464 calculate D2E/DX2 analytically ! ! D138 D(16,15,17,8) -49.9892 calculate D2E/DX2 analytically ! ! D139 D(16,15,17,11) -127.1284 calculate D2E/DX2 analytically ! ! D140 D(16,15,17,13) -102.082 calculate D2E/DX2 analytically ! ! D141 D(16,15,17,18) -0.0327 calculate D2E/DX2 analytically ! ! D142 D(16,15,17,19) 151.7177 calculate D2E/DX2 analytically ! ! D143 D(20,15,17,3) 106.6843 calculate D2E/DX2 analytically ! ! D144 D(20,15,17,4) 135.8291 calculate D2E/DX2 analytically ! ! D145 D(20,15,17,8) 158.2864 calculate D2E/DX2 analytically ! ! D146 D(20,15,17,11) 81.1472 calculate D2E/DX2 analytically ! ! D147 D(20,15,17,13) 106.1936 calculate D2E/DX2 analytically ! ! D148 D(20,15,17,18) -151.7571 calculate D2E/DX2 analytically ! ! D149 D(20,15,17,19) -0.0068 calculate D2E/DX2 analytically ! ! D150 D(1,15,20,21) 107.9483 calculate D2E/DX2 analytically ! ! D151 D(1,15,20,23) -72.63 calculate D2E/DX2 analytically ! ! D152 D(2,15,20,21) 111.6998 calculate D2E/DX2 analytically ! ! D153 D(2,15,20,23) -68.8785 calculate D2E/DX2 analytically ! ! D154 D(6,15,20,21) 138.8975 calculate D2E/DX2 analytically ! ! D155 D(6,15,20,23) -41.6808 calculate D2E/DX2 analytically ! ! D156 D(9,15,20,21) 86.9859 calculate D2E/DX2 analytically ! ! D157 D(9,15,20,23) -93.5924 calculate D2E/DX2 analytically ! ! D158 D(14,15,20,21) 134.9142 calculate D2E/DX2 analytically ! ! D159 D(14,15,20,23) -45.6641 calculate D2E/DX2 analytically ! ! D160 D(16,15,20,21) -153.9566 calculate D2E/DX2 analytically ! ! D161 D(16,15,20,23) 25.4651 calculate D2E/DX2 analytically ! ! D162 D(17,15,20,21) -0.3135 calculate D2E/DX2 analytically ! ! D163 D(17,15,20,23) 179.1082 calculate D2E/DX2 analytically ! ! D164 D(3,17,19,21) -111.6569 calculate D2E/DX2 analytically ! ! D165 D(3,17,19,22) 68.9229 calculate D2E/DX2 analytically ! ! D166 D(4,17,19,21) -107.9267 calculate D2E/DX2 analytically ! ! D167 D(4,17,19,22) 72.6532 calculate D2E/DX2 analytically ! ! D168 D(8,17,19,21) -138.8758 calculate D2E/DX2 analytically ! ! D169 D(8,17,19,22) 41.7041 calculate D2E/DX2 analytically ! ! D170 D(11,17,19,21) -86.9354 calculate D2E/DX2 analytically ! ! D171 D(11,17,19,22) 93.6444 calculate D2E/DX2 analytically ! ! D172 D(13,17,19,21) -134.8702 calculate D2E/DX2 analytically ! ! D173 D(13,17,19,22) 45.7096 calculate D2E/DX2 analytically ! ! D174 D(15,17,19,21) 0.325 calculate D2E/DX2 analytically ! ! D175 D(15,17,19,22) -179.0952 calculate D2E/DX2 analytically ! ! D176 D(18,17,19,21) 153.9895 calculate D2E/DX2 analytically ! ! D177 D(18,17,19,22) -25.4306 calculate D2E/DX2 analytically ! ! D178 D(17,19,21,20) -0.5213 calculate D2E/DX2 analytically ! ! D179 D(22,19,21,20) 179.0198 calculate D2E/DX2 analytically ! ! D180 D(15,20,21,19) 0.517 calculate D2E/DX2 analytically ! ! D181 D(23,20,21,19) -179.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399735 -0.785655 -0.496050 2 6 0 1.286792 -1.370480 0.304508 3 6 0 1.315216 1.343851 0.307287 4 6 0 2.415944 0.737305 -0.494096 5 1 0 3.366031 -1.164732 -0.059329 6 1 0 2.357204 -1.166805 -1.550982 7 1 0 3.389581 1.094565 -0.055225 8 1 0 2.382522 1.121906 -1.548072 9 6 0 0.824248 -0.708097 1.439348 10 1 0 0.312615 -1.259460 2.242834 11 6 0 0.838912 0.688995 1.440847 12 1 0 0.339102 1.249285 2.245586 13 1 0 1.177724 2.432503 0.201676 14 1 0 1.126285 -2.455738 0.196527 15 6 0 -0.273291 -0.699242 -1.034344 16 1 0 0.147023 -1.347938 -1.807015 17 6 0 -0.258199 0.709154 -1.033308 18 1 0 0.176371 1.349847 -1.804786 19 6 0 -1.451108 1.156766 -0.262263 20 6 0 -1.475449 -1.122311 -0.263790 21 8 0 -2.155916 0.024331 0.191620 22 8 0 -1.925052 2.241634 0.034720 23 8 0 -1.972437 -2.197192 0.031856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.521175 2.714481 0.000000 4 C 1.523047 2.521014 1.490542 0.000000 5 H 1.126123 2.120835 3.260864 2.170123 0.000000 6 H 1.122482 2.151768 3.292764 2.178553 1.800768 7 H 2.170103 3.259997 2.120507 1.126149 2.259424 8 H 2.178494 3.293124 2.151920 1.122454 2.900407 9 C 2.496786 1.393040 2.394389 2.891520 2.985834 10 H 3.475924 2.172201 3.395405 3.987712 3.825215 11 C 2.891770 2.394432 1.393075 2.496671 3.474646 12 H 3.987951 3.395448 2.172267 3.475810 4.505819 13 H 3.512359 3.805936 1.102371 2.211556 4.218638 14 H 2.211450 1.102364 3.805894 3.512221 2.597810 15 C 2.728057 2.162624 2.915057 3.096372 3.796314 16 H 2.666365 2.399606 3.616721 3.349626 3.667422 17 C 3.096403 2.915755 2.162330 2.728110 4.194655 18 H 3.349106 3.616951 2.399553 2.666234 4.420821 19 C 4.319335 3.768859 2.830537 3.896638 5.351202 20 C 3.896708 2.830994 3.767744 4.319046 4.845981 21 O 4.677919 3.716246 3.715275 4.677654 5.654091 22 O 5.305655 4.841084 3.373373 4.624597 6.293467 23 O 4.624609 3.373480 4.839784 5.305261 5.438155 6 7 8 9 10 6 H 0.000000 7 H 2.901187 0.000000 8 H 2.288853 1.800974 0.000000 9 C 3.391525 3.473367 3.834294 0.000000 10 H 4.310681 4.504468 4.932179 1.100618 0.000000 11 C 3.834090 2.984733 3.391723 1.397170 2.171785 12 H 4.931952 3.824016 4.310874 2.171803 2.508886 13 H 4.173487 2.597766 2.496161 3.394134 4.306429 14 H 2.496056 4.217883 4.173882 2.165659 2.506095 15 C 2.721219 4.194407 3.260957 2.706257 3.375949 16 H 2.232322 4.421399 3.341352 3.377411 4.054199 17 C 3.259991 3.796247 2.721903 3.048659 3.864502 18 H 3.339759 3.667540 2.232703 3.896060 4.817704 19 C 4.643600 4.845515 4.043667 3.398594 3.901843 20 C 4.043275 5.350380 4.644333 2.891516 3.082069 21 O 4.982341 5.653218 4.982832 3.312802 3.456769 22 O 5.698212 5.437755 4.723792 4.269958 4.705378 23 O 4.723650 6.292415 5.698970 3.466971 3.315001 11 12 13 14 15 11 C 0.000000 12 H 1.100609 0.000000 13 H 2.165677 2.506164 0.000000 14 H 3.394151 4.306448 4.888513 0.000000 15 C 3.048077 3.863900 3.666199 2.561080 0.000000 16 H 3.895692 4.817264 4.403284 2.490051 1.092927 17 C 2.706567 3.376338 2.560663 3.666855 1.408477 18 H 3.377843 4.054887 2.490128 4.403415 2.234848 19 C 2.891987 3.082648 2.958632 4.461348 2.329835 20 C 3.397483 3.900517 4.460122 2.959551 1.489270 21 O 3.312302 3.456068 4.112487 4.113832 2.360260 22 O 3.468051 3.316486 3.113121 5.603761 3.538357 23 O 4.268374 4.703405 5.602359 3.113847 2.503545 16 17 18 19 20 16 H 0.000000 17 C 2.234827 0.000000 18 H 2.697945 1.092940 0.000000 19 C 3.348705 1.489262 2.250632 0.000000 20 C 2.250526 2.329832 3.348842 2.279208 0.000000 21 O 3.343829 2.360246 3.343978 1.408961 1.408980 22 O 4.535472 2.503513 2.931730 1.220557 3.406960 23 O 2.931688 3.538366 4.535650 3.406953 1.220563 21 22 23 21 O 0.000000 22 O 2.234804 0.000000 23 O 2.234806 4.439080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402189 -0.760487 -0.515954 2 6 0 1.304135 -1.357094 0.296385 3 6 0 1.302532 1.357386 0.297490 4 6 0 2.401554 0.762560 -0.514941 5 1 0 3.377091 -1.128577 -0.089071 6 1 0 2.352964 -1.142742 -1.570195 7 1 0 3.375667 1.130845 -0.086360 8 1 0 2.352968 1.146111 -1.568711 9 6 0 0.846057 -0.699163 1.435619 10 1 0 0.348904 -1.255654 2.244640 11 6 0 0.845267 0.698006 1.436255 12 1 0 0.347640 1.253232 2.245843 13 1 0 1.151909 2.444384 0.192756 14 1 0 1.154545 -2.444128 0.190623 15 6 0 -0.277058 -0.703995 -1.026579 16 1 0 0.142392 -1.348481 -1.803232 17 6 0 -0.277551 0.704482 -1.026414 18 1 0 0.141890 1.349465 -1.802677 19 6 0 -1.467299 1.139346 -0.243283 20 6 0 -1.466419 -1.139862 -0.243401 21 8 0 -2.154789 -0.000536 0.218450 22 8 0 -1.950125 2.219088 0.058041 23 8 0 -1.948388 -2.219992 0.057924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578256 0.8581766 0.6510002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6276932238 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\Malaeic\nummer 2\diels_alder_nummer2_mal_321G_HF_Freeze2_AM1_OPTFREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047064983E-01 A.U. after 2 cycles Convg = 0.1304D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-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=6.36D-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= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.34D-09 Max=6.70D-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 -1.45884 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96998 -0.89294 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68079 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60025 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45831 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909923 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206917 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826730 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826716 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678899 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678907 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258658 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265271 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265272 Mulliken atomic charges: 1 1 C -0.140036 2 C -0.083381 3 C -0.083487 4 C -0.140033 5 H 0.099397 6 H 0.090077 7 H 0.099377 8 H 0.090105 9 C -0.150334 10 H 0.152715 11 C -0.150367 12 H 0.152717 13 H 0.138730 14 H 0.138719 15 C -0.206917 16 H 0.173270 17 C -0.206830 18 H 0.173284 19 C 0.321101 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049437 2 C 0.055337 3 C 0.055244 4 C 0.049449 9 C 0.002381 11 C 0.002350 15 C -0.033647 17 C -0.033546 19 C 0.321101 20 C 0.321093 21 O -0.258658 22 O -0.265271 23 O -0.265272 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041926 2 C -0.066381 3 C -0.066636 4 C -0.041875 5 H 0.050536 6 H 0.036058 7 H 0.050485 8 H 0.036083 9 C -0.189120 10 H 0.147445 11 C -0.188929 12 H 0.147450 13 H 0.098188 14 H 0.098156 15 C -0.150621 16 H 0.116787 17 C -0.150638 18 H 0.116845 19 C 1.114954 20 C 1.114819 21 O -0.809701 22 O -0.711035 23 O -0.710946 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044668 2 C 0.031775 3 C 0.031553 4 C 0.044692 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041675 10 H 0.000000 11 C -0.041479 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033834 16 H 0.000000 17 C -0.033793 18 H 0.000000 19 C 1.114954 20 C 1.114819 21 O -0.809701 22 O -0.711035 23 O -0.710946 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8565 Y= 0.0015 Z= -1.9286 Tot= 6.1659 N-N= 4.686276932238D+02 E-N=-8.394589043943D+02 KE=-4.711712036216D+01 Exact polarizability: 98.587 -0.026 121.594 0.842 0.004 82.629 Approx polarizability: 66.322 -0.034 116.028 0.806 0.002 72.229 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 --- -806.2566 -1.2476 -0.4005 -0.2644 -0.0104 1.6079 Low frequencies --- 2.2856 62.5135 111.7651 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.2566 62.5135 111.7651 Red. masses -- 6.7026 4.3378 6.8010 Frc consts -- 2.5671 0.0100 0.0501 IR Inten -- 71.5810 1.5355 3.4393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 5 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 6 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 7 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 8 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 9 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 10 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 11 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 12 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 13 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 14 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 15 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 16 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6098 166.3727 188.2320 Red. masses -- 7.1816 15.5167 2.2261 Frc consts -- 0.0546 0.2531 0.0465 IR Inten -- 0.2336 0.9916 0.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 2 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 5 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 6 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 7 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 8 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 9 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 10 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 11 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 12 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 13 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 14 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 15 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.6861 241.4676 340.3149 Red. masses -- 4.0730 3.2178 3.0419 Frc consts -- 0.1179 0.1105 0.2076 IR Inten -- 4.6918 0.6156 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 5 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 6 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 7 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 8 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 9 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 10 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.15 11 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 12 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.01 0.14 13 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 14 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 15 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 16 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 20 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 22 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2739 447.5351 492.3073 Red. masses -- 10.8564 7.7036 2.1130 Frc consts -- 0.9843 0.9091 0.3017 IR Inten -- 18.4997 0.2202 0.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 2 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 6 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 7 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 8 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 9 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 10 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 11 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 12 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 13 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 14 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 15 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 16 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 17 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 18 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 19 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6375 583.1777 600.5943 Red. masses -- 6.4141 5.5385 5.4333 Frc consts -- 1.1417 1.1098 1.1547 IR Inten -- 11.8670 0.8259 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 2 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 3 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 4 6 0.06 0.09 -0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 5 1 -0.08 0.10 0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 6 1 -0.05 0.05 0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 7 1 0.08 0.10 -0.12 0.19 0.14 -0.09 0.16 0.13 -0.28 8 1 0.04 0.05 -0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 9 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 10 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.00 11 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 12 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 13 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 14 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 15 6 -0.19 -0.13 0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 16 1 -0.32 -0.33 0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 17 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 18 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 19 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 21 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 22 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 0.02 0.01 0.02 23 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8443 698.3312 732.2671 Red. masses -- 7.2693 12.1327 5.8960 Frc consts -- 1.9679 3.4860 1.8627 IR Inten -- 6.6258 1.3950 5.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 2 6 0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 3 6 0.03 0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 4 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 7 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 8 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 9 6 0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 12 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 13 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 14 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 15 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 16 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 17 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 18 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 19 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 20 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 21 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 22 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 23 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3286 800.3362 801.7521 Red. masses -- 6.3586 1.2572 1.1398 Frc consts -- 2.2405 0.4745 0.4317 IR Inten -- 2.3023 1.5050 61.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.05 0.00 0.08 -0.01 0.01 -0.02 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.01 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 1 0.04 -0.01 -0.06 0.11 -0.23 -0.33 -0.03 0.08 0.13 6 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 0.13 -0.08 0.01 7 1 -0.04 -0.01 0.06 0.11 0.24 -0.33 -0.03 -0.08 0.13 8 1 0.03 0.00 0.01 -0.35 -0.25 -0.02 0.13 0.08 0.01 9 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 10 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 0.40 -0.06 0.22 11 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 12 1 0.04 -0.03 0.01 0.13 -0.01 0.07 0.40 0.06 0.22 13 1 0.13 0.05 0.12 0.08 0.05 0.04 0.39 0.08 0.27 14 1 -0.13 0.05 -0.12 0.08 -0.05 0.04 0.39 -0.08 0.27 15 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 16 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 17 6 0.01 0.27 -0.23 -0.01 0.02 -0.02 -0.01 0.01 -0.02 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6554 895.7024 973.9610 Red. masses -- 1.5249 1.1396 1.5946 Frc consts -- 0.6952 0.5387 0.8912 IR Inten -- 1.6576 15.7580 0.1917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 5 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 6 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 7 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 8 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 9 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 10 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 11 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 12 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.21 0.05 0.21 13 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 14 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.31 -0.01 -0.14 15 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 16 1 0.02 0.06 0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 17 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 18 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.6946 982.8230 995.1233 Red. masses -- 1.3123 1.4262 1.9020 Frc consts -- 0.7436 0.8116 1.1097 IR Inten -- 1.7821 6.1744 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 2 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 4 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 5 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 6 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 7 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 8 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 9 6 0.05 0.00 0.00 0.11 -0.02 0.06 -0.04 -0.06 0.08 10 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 11 6 0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 12 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 13 1 0.38 0.05 0.23 -0.19 -0.03 -0.14 -0.27 0.06 -0.14 14 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 15 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 16 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 17 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 18 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 19 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6601 1060.3965 1071.3015 Red. masses -- 2.1787 1.6516 1.9861 Frc consts -- 1.4387 1.0942 1.3430 IR Inten -- 1.7691 2.3103 7.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 4 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 5 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.01 -0.15 6 1 -0.07 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 7 1 -0.07 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 8 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 9 6 0.01 -0.02 -0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 10 1 0.08 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 11 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 12 1 0.09 0.16 -0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 13 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 14 1 0.25 0.09 -0.45 0.22 -0.01 0.07 0.04 -0.03 0.04 15 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 16 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 17 6 -0.03 -0.02 0.05 0.04 0.02 0.01 -0.06 -0.03 0.09 18 1 -0.05 -0.19 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 19 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 20 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 22 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0383 1099.4838 1099.7050 Red. masses -- 1.6143 2.3002 1.7797 Frc consts -- 1.1384 1.6383 1.2681 IR Inten -- 5.1931 7.7854 13.9576 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 5 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 6 1 0.06 0.05 -0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 7 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 8 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 10 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 12 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 13 1 0.03 0.03 0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 14 1 0.03 -0.03 0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 15 6 -0.11 0.02 0.07 0.12 0.01 -0.10 -0.04 0.02 -0.01 16 1 0.27 0.55 -0.16 0.42 0.43 -0.28 0.01 -0.12 0.14 17 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 0.04 0.02 0.01 18 1 0.27 -0.55 -0.16 0.42 -0.43 -0.28 -0.02 -0.12 -0.14 19 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 20 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 22 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 23 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4389 1170.7402 1181.9997 Red. masses -- 1.2121 1.1503 1.2220 Frc consts -- 0.9700 0.9289 1.0059 IR Inten -- 1.6819 1.5709 0.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 2 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 1 0.22 0.37 -0.16 0.16 0.50 -0.07 0.12 0.14 -0.11 6 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 7 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 8 1 -0.26 0.35 0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 9 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 10 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 11 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 12 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 13 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 14 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5223 1204.1046 1208.8989 Red. masses -- 1.4149 1.1511 3.0577 Frc consts -- 1.2035 0.9833 2.6328 IR Inten -- 1.1260 33.5479 233.5846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 2 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.00 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 6 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 7 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 8 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 9 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 10 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 11 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 13 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 14 1 -0.14 0.09 0.16 0.33 -0.01 -0.46 -0.19 0.00 0.31 15 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 16 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 17 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 18 1 -0.07 0.00 -0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 19 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 20 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3883 1306.4940 1335.6709 Red. masses -- 1.1165 2.8454 1.3216 Frc consts -- 1.0121 2.8616 1.3891 IR Inten -- 2.6941 10.9421 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 6 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 7 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 8 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 9 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 10 1 -0.02 0.04 0.03 0.01 -0.08 -0.04 -0.07 0.39 0.22 11 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 12 1 -0.02 -0.04 0.03 -0.01 -0.08 0.04 0.07 0.39 -0.22 13 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 14 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 15 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 16 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 19 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4257 1391.4855 1403.8666 Red. masses -- 7.9338 1.1156 1.4480 Frc consts -- 9.0501 1.2727 1.6814 IR Inten -- 207.1935 3.1747 10.3561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.03 0.05 0.02 -0.08 -0.08 0.06 2 6 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.00 3 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.00 4 6 0.02 0.00 -0.01 0.03 0.05 -0.02 -0.08 0.08 0.06 5 1 -0.01 0.05 0.08 0.07 -0.25 -0.41 0.11 -0.17 -0.42 6 1 -0.09 0.02 0.00 0.44 -0.24 0.08 0.48 -0.11 0.02 7 1 -0.03 -0.11 0.19 -0.07 -0.25 0.41 0.11 0.16 -0.41 8 1 -0.21 -0.09 -0.03 -0.43 -0.24 -0.09 0.48 0.11 0.02 9 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.02 -0.02 10 1 0.00 -0.02 0.01 0.01 -0.04 -0.03 0.01 0.04 0.00 11 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.02 12 1 0.00 0.01 0.01 -0.01 -0.04 0.03 0.01 -0.04 0.00 13 1 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.10 -0.04 -0.10 14 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.10 0.04 -0.10 15 6 -0.12 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.23 -0.24 0.18 -0.03 -0.01 -0.01 -0.04 -0.02 0.00 17 6 -0.12 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.22 0.24 0.18 0.04 -0.02 0.00 -0.04 0.02 0.00 19 6 0.34 0.22 -0.23 -0.01 0.00 0.01 0.02 0.01 -0.01 20 6 0.34 -0.22 -0.24 -0.01 0.00 0.00 0.02 -0.01 -0.01 21 8 -0.27 0.00 0.18 0.01 0.00 0.00 -0.01 0.00 0.01 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.1537 1441.4518 1480.0719 Red. masses -- 2.0688 2.3166 5.6603 Frc consts -- 2.4169 2.8360 7.3056 IR Inten -- 1.6121 3.1190 98.1620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 2 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 4 6 0.02 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 5 1 -0.04 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 6 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.04 7 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 8 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 9 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 10 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 11 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 12 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 13 1 -0.18 0.03 0.15 -0.01 -0.07 0.06 0.12 -0.01 0.11 14 1 -0.18 -0.03 0.15 0.01 -0.07 -0.06 0.12 0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1545.0485 1672.6121 1695.3623 Red. masses -- 4.5407 9.5414 8.4357 Frc consts -- 6.3864 15.7273 14.2855 IR Inten -- 2.7899 13.5733 18.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 5 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 6 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 7 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 8 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 9 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 10 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 11 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 12 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 13 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 15 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 16 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3768 2175.8030 2985.3530 Red. masses -- 13.1579 12.8777 1.0862 Frc consts -- 34.1678 35.9192 5.7035 IR Inten -- 616.7088 199.7301 0.5072 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 -0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.8670 3078.1954 3079.0953 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8241 5.8560 5.8764 IR Inten -- 11.2811 6.3424 2.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 5 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 6 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 7 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 8 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.54 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4583 3165.4294 3179.6441 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4205 IR Inten -- 49.8733 10.4428 45.8320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 3 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 10 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 11 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 12 1 0.07 -0.08 -0.12 -0.08 0.09 0.13 0.31 -0.34 -0.51 13 1 -0.10 0.69 -0.07 0.09 -0.65 0.07 0.02 -0.15 0.02 14 1 0.09 0.66 0.07 0.10 0.68 0.07 -0.02 -0.16 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3190.0112 3220.1483 3226.9601 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5160 6.6017 6.6718 IR Inten -- 73.9642 52.8266 86.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 13 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 14 1 -0.02 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 -0.01 0.02 0.02 -0.27 0.41 0.50 -0.27 0.42 0.50 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.41 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.810392102.995222772.25908 X 0.99984 0.00003 -0.01764 Y -0.00003 1.00000 0.00000 Z 0.01764 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) 0.06037 0.04119 0.03124 Rotational constants (GHZ): 1.25783 0.85818 0.65100 1 imaginary frequencies ignored. Zero-point vibrational energy 485707.6 (Joules/Mol) 116.08690 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.94 160.80 163.46 239.37 270.82 (Kelvin) 318.96 347.42 489.64 564.39 643.90 708.32 790.80 839.06 864.12 975.27 1004.74 1053.57 1112.65 1151.50 1153.54 1265.63 1288.71 1401.31 1411.00 1414.06 1431.76 1523.17 1525.67 1541.36 1574.08 1581.91 1582.23 1676.80 1684.43 1700.63 1728.72 1732.44 1739.33 1784.64 1879.75 1921.73 2001.95 2002.03 2019.85 2026.02 2073.93 2129.49 2222.98 2406.51 2439.25 3020.53 3130.49 4295.25 4327.64 4428.83 4430.13 4552.94 4554.34 4574.79 4589.71 4633.07 4642.87 Zero-point correction= 0.184996 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133492 Sum of electronic and thermal Energies= 0.143681 Sum of electronic and thermal Enthalpies= 0.144625 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.447 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.485 27.558 Vibration 1 0.597 1.972 4.376 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.245 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340459D-68 -68.467935 -157.653247 Total V=0 0.420972D+17 16.624253 38.278757 Vib (Bot) 0.352103D-82 -82.453331 -189.855810 Vib (Bot) 1 0.330235D+01 0.518823 1.194634 Vib (Bot) 2 0.183183D+01 0.262885 0.605314 Vib (Bot) 3 0.180136D+01 0.255601 0.588542 Vib (Bot) 4 0.121271D+01 0.083758 0.192859 Vib (Bot) 5 0.106395D+01 0.026919 0.061984 Vib (Bot) 6 0.891637D+00 -0.049812 -0.114696 Vib (Bot) 7 0.811494D+00 -0.090715 -0.208879 Vib (Bot) 8 0.545519D+00 -0.263190 -0.606018 Vib (Bot) 9 0.456922D+00 -0.340158 -0.783243 Vib (Bot) 10 0.383947D+00 -0.415728 -0.957250 Vib (Bot) 11 0.336115D+00 -0.473512 -1.090302 Vib (Bot) 12 0.285619D+00 -0.544212 -1.253095 Vib (Bot) 13 0.260464D+00 -0.584252 -1.345290 Vib (Bot) 14 0.248468D+00 -0.604729 -1.392441 Vib (V=0) 0.435369D+03 2.638857 6.076194 Vib (V=0) 1 0.383999D+01 0.584330 1.345469 Vib (V=0) 2 0.239884D+01 0.380001 0.874985 Vib (V=0) 3 0.236946D+01 0.374650 0.862664 Vib (V=0) 4 0.181174D+01 0.258097 0.594290 Vib (V=0) 5 0.167558D+01 0.224164 0.516157 Vib (V=0) 6 0.152226D+01 0.182489 0.420196 Vib (V=0) 7 0.145316D+01 0.162315 0.373743 Vib (V=0) 8 0.123999D+01 0.093419 0.215106 Vib (V=0) 9 0.117733D+01 0.070899 0.163250 Vib (V=0) 10 0.113041D+01 0.053236 0.122580 Vib (V=0) 11 0.110247D+01 0.042368 0.097555 Vib (V=0) 12 0.107583D+01 0.031743 0.073091 Vib (V=0) 13 0.106377D+01 0.026850 0.061823 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103533D+07 6.015080 13.850233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002795 0.000055879 -0.000063067 2 6 0.000008353 -0.000009847 0.000000622 3 6 0.000026310 0.000002912 0.000009480 4 6 0.000011544 -0.000027633 -0.000016065 5 1 -0.000024591 0.000014621 0.000028089 6 1 -0.000007391 0.000022731 0.000014959 7 1 -0.000012801 -0.000018412 -0.000010732 8 1 -0.000005998 -0.000010878 0.000018820 9 6 -0.000005097 -0.000077437 -0.000001771 10 1 -0.000003359 0.000000483 0.000021221 11 6 0.000003654 0.000082481 -0.000026421 12 1 -0.000009345 0.000000344 0.000017665 13 1 0.000003172 -0.000003889 -0.000006657 14 1 -0.000003303 -0.000001843 -0.000001580 15 6 -0.000046702 -0.000014751 -0.000001139 16 1 0.000016312 0.000000761 0.000011933 17 6 0.000002249 -0.000014045 0.000038395 18 1 -0.000001698 -0.000006398 0.000013298 19 6 0.000013358 -0.000019356 -0.000016337 20 6 0.000005936 0.000018742 -0.000012094 21 8 0.000035076 -0.000007059 -0.000017054 22 8 -0.000006480 0.000027990 0.000002343 23 8 -0.000001992 -0.000015397 -0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082481 RMS 0.000022827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056826 RMS 0.000007363 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03018 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00407 0.00526 0.00557 0.00747 0.00787 Eigenvalues --- 0.00795 0.01015 0.01058 0.01179 0.01238 Eigenvalues --- 0.01251 0.01554 0.01651 0.01718 0.01722 Eigenvalues --- 0.01811 0.02178 0.02211 0.02316 0.02394 Eigenvalues --- 0.03049 0.03169 0.04186 0.04267 0.04567 Eigenvalues --- 0.04729 0.05363 0.06431 0.06440 0.08582 Eigenvalues --- 0.08870 0.08969 0.12747 0.13193 0.18672 Eigenvalues --- 0.18793 0.22076 0.22184 0.25042 0.25992 Eigenvalues --- 0.26432 0.27708 0.27785 0.30490 0.32470 Eigenvalues --- 0.32997 0.33455 0.34059 0.34543 0.35444 Eigenvalues --- 0.36554 0.38324 0.39636 0.41083 0.52752 Eigenvalues --- 0.64338 1.17465 1.18079 Eigenvectors required to have negative eigenvalues: R9 R14 R28 R27 R15 1 -0.33875 -0.33682 -0.21727 -0.21469 -0.15657 R10 R5 R18 D41 D53 1 -0.15390 -0.13244 -0.13195 0.13136 -0.13058 Angle between quadratic step and forces= 79.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031569 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81662 0.00001 0.00000 0.00008 0.00008 2.81670 R2 2.87814 -0.00005 0.00000 -0.00015 -0.00015 2.87799 R3 2.12806 -0.00002 0.00000 -0.00001 -0.00001 2.12805 R4 2.12118 -0.00001 0.00000 -0.00010 -0.00010 2.12109 R5 5.15528 -0.00001 0.00000 -0.00043 -0.00043 5.15485 R6 5.03870 0.00000 0.00000 -0.00114 -0.00114 5.03756 R7 2.63246 0.00000 0.00000 0.00002 0.00002 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08677 0.00000 0.00000 -0.00045 -0.00045 4.08632 R10 4.53460 0.00000 0.00000 -0.00060 -0.00060 4.53400 R11 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R12 2.63253 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R13 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R14 4.08621 0.00001 0.00000 0.00011 0.00011 4.08632 R15 4.53450 0.00000 0.00000 -0.00050 -0.00050 4.53400 R16 2.12811 -0.00002 0.00000 -0.00006 -0.00006 2.12805 R17 2.12113 -0.00002 0.00000 -0.00004 -0.00004 2.12108 R18 5.15538 0.00000 0.00000 -0.00053 -0.00053 5.15485 R19 5.03845 -0.00001 0.00000 -0.00090 -0.00090 5.03756 R20 5.14236 -0.00001 0.00000 0.00012 0.00012 5.14248 R21 5.14365 -0.00001 0.00000 -0.00118 -0.00118 5.14247 R22 2.07987 0.00002 0.00000 0.00003 0.00003 2.07989 R23 2.64027 0.00006 0.00000 0.00014 0.00014 2.64040 R24 5.11408 0.00001 0.00000 0.00029 0.00029 5.11437 R25 2.07985 0.00002 0.00000 0.00004 0.00004 2.07989 R26 5.11467 0.00000 0.00000 -0.00030 -0.00030 5.11438 R27 4.83895 0.00000 0.00000 0.00030 0.00030 4.83925 R28 4.83974 0.00000 0.00000 -0.00049 -0.00049 4.83925 R29 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R30 2.66164 0.00000 0.00000 0.00002 0.00002 2.66166 R31 2.81431 -0.00003 0.00000 -0.00008 -0.00008 2.81424 R32 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R33 2.81430 -0.00003 0.00000 -0.00006 -0.00006 2.81424 R34 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R35 2.30652 0.00003 0.00000 0.00002 0.00002 2.30654 R36 2.66259 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R37 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 1.98188 0.00001 0.00000 0.00011 0.00011 1.98199 A2 1.87585 -0.00001 0.00000 -0.00039 -0.00039 1.87546 A3 1.92118 0.00000 0.00000 0.00012 0.00012 1.92130 A4 1.90390 0.00000 0.00000 -0.00012 -0.00012 1.90377 A5 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91890 A6 1.54980 0.00001 0.00000 0.00001 0.00001 1.54981 A7 1.79311 0.00001 0.00000 -0.00012 -0.00012 1.79299 A8 1.85738 0.00001 0.00000 0.00032 0.00032 1.85771 A9 2.75967 -0.00001 0.00000 -0.00024 -0.00024 2.75943 A10 2.57669 0.00000 0.00000 0.00031 0.00031 2.57700 A11 0.96952 0.00000 0.00000 0.00014 0.00014 0.96966 A12 2.09315 0.00000 0.00000 -0.00012 -0.00012 2.09303 A13 2.02906 0.00001 0.00000 0.00001 0.00001 2.02907 A14 2.09390 -0.00001 0.00000 0.00002 0.00002 2.09392 A15 2.15876 0.00000 0.00000 0.00041 0.00041 2.15917 A16 1.42417 0.00000 0.00000 0.00009 0.00009 1.42425 A17 2.09288 0.00001 0.00000 0.00014 0.00014 2.09303 A18 2.02914 0.00000 0.00000 -0.00007 -0.00007 2.02907 A19 2.09387 -0.00001 0.00000 0.00005 0.00005 2.09392 A20 2.15931 0.00000 0.00000 -0.00014 -0.00014 2.15917 A21 1.42428 0.00000 0.00000 -0.00003 -0.00003 1.42425 A22 1.98203 0.00001 0.00000 -0.00003 -0.00003 1.98199 A23 1.90384 0.00000 0.00000 -0.00007 -0.00007 1.90377 A24 1.91888 0.00000 0.00000 0.00001 0.00001 1.91890 A25 1.54979 0.00000 0.00000 0.00002 0.00002 1.54981 A26 1.79277 0.00000 0.00000 0.00022 0.00022 1.79299 A27 1.87533 0.00000 0.00000 0.00013 0.00013 1.87546 A28 1.92136 0.00000 0.00000 -0.00005 -0.00005 1.92130 A29 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A30 2.75919 0.00000 0.00000 0.00024 0.00024 2.75943 A31 2.57720 0.00000 0.00000 -0.00020 -0.00020 2.57700 A32 0.96996 0.00000 0.00000 -0.00031 -0.00031 0.96966 A33 2.10699 0.00001 0.00000 0.00017 0.00017 2.10716 A34 2.06333 -0.00001 0.00000 -0.00006 -0.00006 2.06326 A35 2.10021 0.00001 0.00000 -0.00008 -0.00008 2.10013 A36 2.07192 0.00001 0.00000 0.00029 0.00029 2.07220 A37 1.57276 -0.00001 0.00000 0.00011 0.00011 1.57287 A38 2.06323 -0.00001 0.00000 0.00004 0.00004 2.06326 A39 2.10706 0.00001 0.00000 0.00010 0.00010 2.10716 A40 2.10025 0.00000 0.00000 -0.00012 -0.00012 2.10013 A41 1.57301 -0.00001 0.00000 -0.00013 -0.00013 1.57287 A42 2.07204 0.00000 0.00000 0.00016 0.00016 2.07221 A43 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A44 0.86056 0.00001 0.00000 0.00010 0.00010 0.86067 A45 1.59183 -0.00001 0.00000 -0.00005 -0.00005 1.59178 A46 2.31834 0.00000 0.00000 0.00031 0.00031 2.31865 A47 0.88521 0.00000 0.00000 0.00004 0.00004 0.88525 A48 1.87777 0.00000 0.00000 -0.00020 -0.00020 1.87757 A49 1.74550 0.00000 0.00000 0.00021 0.00021 1.74572 A50 1.34995 0.00000 0.00000 -0.00002 -0.00002 1.34993 A51 0.98261 0.00001 0.00000 0.00005 0.00005 0.98266 A52 0.91731 0.00000 0.00000 -0.00042 -0.00042 0.91689 A53 1.73310 -0.00001 0.00000 0.00014 0.00014 1.73324 A54 2.54941 0.00000 0.00000 0.00004 0.00004 2.54945 A55 0.84574 0.00000 0.00000 0.00002 0.00002 0.84576 A56 2.08095 0.00000 0.00000 -0.00013 -0.00013 2.08082 A57 1.56905 0.00000 0.00000 -0.00033 -0.00033 1.56872 A58 1.42377 0.00000 0.00000 0.00042 0.00042 1.42419 A59 1.28965 0.00000 0.00000 0.00004 0.00004 1.28968 A60 2.31800 0.00000 0.00000 -0.00015 -0.00015 2.31785 A61 1.56842 0.00000 0.00000 0.00002 0.00002 1.56844 A62 2.20174 -0.00001 0.00000 -0.00003 -0.00003 2.20170 A63 2.10321 0.00000 0.00000 0.00008 0.00008 2.10329 A64 1.86746 0.00001 0.00000 0.00002 0.00002 1.86748 A65 0.88511 0.00000 0.00000 0.00015 0.00015 0.88526 A66 1.87733 0.00000 0.00000 0.00024 0.00024 1.87757 A67 1.74533 0.00000 0.00000 0.00039 0.00039 1.74572 A68 0.95460 0.00000 0.00000 0.00011 0.00011 0.95472 A69 0.86066 0.00000 0.00000 0.00001 0.00001 0.86067 A70 1.59176 0.00000 0.00000 0.00002 0.00002 1.59178 A71 2.31819 0.00000 0.00000 0.00046 0.00046 2.31865 A72 1.34975 0.00000 0.00000 0.00018 0.00018 1.34993 A73 0.98257 0.00000 0.00000 0.00008 0.00008 0.98266 A74 1.73340 0.00000 0.00000 -0.00016 -0.00016 1.73324 A75 0.91707 0.00000 0.00000 -0.00018 -0.00018 0.91689 A76 2.54893 0.00000 0.00000 0.00052 0.00052 2.54945 A77 0.84575 0.00000 0.00000 0.00001 0.00001 0.84576 A78 1.56836 0.00001 0.00000 0.00035 0.00035 1.56872 A79 2.08111 0.00000 0.00000 -0.00029 -0.00029 2.08082 A80 1.42392 0.00000 0.00000 0.00027 0.00027 1.42419 A81 2.31765 0.00000 0.00000 0.00020 0.00020 2.31785 A82 1.29007 0.00000 0.00000 -0.00038 -0.00038 1.28968 A83 1.56799 0.00000 0.00000 0.00045 0.00045 1.56844 A84 2.20175 0.00000 0.00000 -0.00005 -0.00005 2.20170 A85 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A86 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A87 1.90276 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A88 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A89 2.02836 0.00002 0.00000 0.00003 0.00003 2.02839 A90 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A91 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A92 2.02833 0.00002 0.00000 0.00006 0.00006 2.02839 A93 1.88429 0.00002 0.00000 0.00005 0.00005 1.88433 D1 -0.56177 0.00000 0.00000 -0.00044 -0.00044 -0.56220 D2 2.96499 0.00000 0.00000 -0.00020 -0.00020 2.96480 D3 1.54563 0.00000 0.00000 -0.00079 -0.00079 1.54484 D4 -1.21079 0.00000 0.00000 -0.00055 -0.00055 -1.21134 D5 -2.72159 0.00000 0.00000 -0.00056 -0.00056 -2.72214 D6 0.80517 0.00000 0.00000 -0.00032 -0.00032 0.80486 D7 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D8 2.09031 0.00000 0.00000 0.00072 0.00072 2.09103 D9 -2.16195 0.00000 0.00000 0.00070 0.00070 -2.16125 D10 -0.82569 0.00000 0.00000 0.00036 0.00036 -0.82533 D11 -1.15522 0.00000 0.00000 0.00044 0.00044 -1.15478 D12 -2.09215 0.00000 0.00000 0.00112 0.00112 -2.09103 D13 -0.00122 0.00001 0.00000 0.00122 0.00122 0.00000 D14 2.02970 0.00000 0.00000 0.00121 0.00121 2.03091 D15 -2.91723 0.00000 0.00000 0.00086 0.00086 -2.91636 D16 3.03643 0.00000 0.00000 0.00094 0.00094 3.03737 D17 2.16042 0.00000 0.00000 0.00082 0.00082 2.16125 D18 -2.03183 0.00001 0.00000 0.00093 0.00093 -2.03091 D19 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00000 D20 1.33535 0.00000 0.00000 0.00057 0.00057 1.33591 D21 1.00582 0.00000 0.00000 0.00065 0.00065 1.00647 D22 0.82479 0.00000 0.00000 0.00054 0.00054 0.82533 D23 2.91572 0.00000 0.00000 0.00064 0.00064 2.91637 D24 -1.33654 0.00000 0.00000 0.00063 0.00063 -1.33591 D25 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D26 -0.32981 0.00000 0.00000 0.00036 0.00036 -0.32945 D27 1.15407 0.00000 0.00000 0.00071 0.00071 1.15478 D28 -3.03818 0.00000 0.00000 0.00081 0.00081 -3.03737 D29 -1.00726 0.00000 0.00000 0.00079 0.00079 -1.00647 D30 0.32900 0.00000 0.00000 0.00045 0.00045 0.32945 D31 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D32 -1.55321 -0.00001 0.00000 -0.00018 -0.00018 -1.55339 D33 -2.64280 0.00000 0.00000 -0.00017 -0.00017 -2.64297 D34 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D35 -2.00171 0.00000 0.00000 -0.00067 -0.00067 -2.00238 D36 0.98815 -0.00001 0.00000 -0.00153 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 14:51:17 2013.