Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42521/Gau-6319.inp -scrdir=/home/scan-user-1/run/42521/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 6320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 B.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: EM64L-G09RevB.01 12-Aug-2010 25-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5381103.cx1/rwf ---------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28805 -1.34881 0.25855 C 1.2886 1.34872 0.25775 C 0.90581 0.68707 1.45601 C 0.90563 -0.68629 1.45642 H 1.14643 -2.43889 0.1797 H 1.14726 2.43878 0.17809 H 0.5081 1.2667 2.30195 H 0.50785 -1.26529 2.30275 C 2.40346 -0.76254 -0.54227 H 2.35394 -1.14382 -1.5967 H 3.37398 -1.13366 -0.11044 C 2.40435 0.76154 -0.542 H 3.37469 1.1314 -0.1087 H 2.35677 1.14323 -1.59637 O -2.17412 0.00022 0.21622 C -1.48251 1.14082 -0.2339 C -1.48284 -1.14065 -0.23375 C -0.27532 0.71939 -0.99449 O -1.97308 2.21769 0.0674 C -0.2755 -0.71968 -0.99425 O -1.97373 -2.21734 0.06769 H 0.05992 1.32191 -1.84491 H 0.06013 -1.32246 -1.84435 The following ModRedundant input section has been read: B 3 18 D B 4 20 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4213 estimate D2E/DX2 ! ! R2 R(1,5) 1.1021 estimate D2E/DX2 ! ! R3 R(1,9) 1.493 estimate D2E/DX2 ! ! R4 R(1,20) 2.1 estimate D2E/DX2 ! ! R5 R(1,23) 2.4353 estimate D2E/DX2 ! ! R6 R(2,3) 1.4213 estimate D2E/DX2 ! ! R7 R(2,6) 1.1021 estimate D2E/DX2 ! ! R8 R(2,12) 1.4931 estimate D2E/DX2 ! ! R9 R(2,18) 2.1 estimate D2E/DX2 ! ! R10 R(2,22) 2.4355 estimate D2E/DX2 ! ! R11 R(3,4) 1.3734 estimate D2E/DX2 ! ! R12 R(3,7) 1.0999 estimate D2E/DX2 ! ! R13 R(3,18) 2.7205 calc D2E/DXDY, step= 0.0026 ! ! R14 R(4,8) 1.0999 estimate D2E/DX2 ! ! R15 R(4,20) 2.7207 calc D2E/DXDY, step= 0.0026 ! ! R16 R(5,20) 2.5211 estimate D2E/DX2 ! ! R17 R(6,18) 2.5209 estimate D2E/DX2 ! ! R18 R(9,10) 1.1223 estimate D2E/DX2 ! ! R19 R(9,11) 1.1252 estimate D2E/DX2 ! ! R20 R(9,12) 1.5241 estimate D2E/DX2 ! ! R21 R(9,20) 2.7172 estimate D2E/DX2 ! ! R22 R(12,13) 1.1252 estimate D2E/DX2 ! ! R23 R(12,14) 1.1223 estimate D2E/DX2 ! ! R24 R(12,18) 2.7179 estimate D2E/DX2 ! ! R25 R(15,16) 1.4078 estimate D2E/DX2 ! ! R26 R(15,17) 1.4078 estimate D2E/DX2 ! ! R27 R(16,18) 1.4877 estimate D2E/DX2 ! ! R28 R(16,19) 1.2211 estimate D2E/DX2 ! ! R29 R(17,20) 1.4877 estimate D2E/DX2 ! ! R30 R(17,21) 1.2211 estimate D2E/DX2 ! ! R31 R(18,20) 1.4391 estimate D2E/DX2 ! ! R32 R(18,22) 1.0948 estimate D2E/DX2 ! ! R33 R(20,23) 1.0948 estimate D2E/DX2 ! ! A1 A(4,1,5) 119.1302 estimate D2E/DX2 ! ! A2 A(4,1,9) 118.036 estimate D2E/DX2 ! ! A3 A(4,1,23) 125.9484 estimate D2E/DX2 ! ! A4 A(5,1,9) 116.4889 estimate D2E/DX2 ! ! A5 A(5,1,23) 83.3459 estimate D2E/DX2 ! ! A6 A(9,1,23) 84.7952 estimate D2E/DX2 ! ! A7 A(3,2,6) 119.1339 estimate D2E/DX2 ! ! A8 A(3,2,12) 118.0186 estimate D2E/DX2 ! ! A9 A(3,2,22) 125.9347 estimate D2E/DX2 ! ! A10 A(6,2,12) 116.4938 estimate D2E/DX2 ! ! A11 A(6,2,22) 83.3263 estimate D2E/DX2 ! ! A12 A(12,2,22) 84.8494 estimate D2E/DX2 ! ! A13 A(2,3,4) 117.7624 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0312 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.7837 estimate D2E/DX2 ! ! A16 A(4,3,18) 90.6928 estimate D2E/DX2 ! ! A17 A(7,3,18) 121.9741 estimate D2E/DX2 ! ! A18 A(1,4,3) 117.7656 estimate D2E/DX2 ! ! A19 A(1,4,8) 120.0287 estimate D2E/DX2 ! ! A20 A(3,4,8) 121.7826 estimate D2E/DX2 ! ! A21 A(3,4,20) 90.6911 estimate D2E/DX2 ! ! A22 A(8,4,20) 121.9812 estimate D2E/DX2 ! ! A23 A(1,9,10) 109.7281 estimate D2E/DX2 ! ! A24 A(1,9,11) 107.9995 estimate D2E/DX2 ! ! A25 A(1,9,12) 113.1417 estimate D2E/DX2 ! ! A26 A(10,9,11) 106.6527 estimate D2E/DX2 ! ! A27 A(10,9,12) 109.8712 estimate D2E/DX2 ! ! A28 A(10,9,20) 78.7892 estimate D2E/DX2 ! ! A29 A(11,9,12) 109.2232 estimate D2E/DX2 ! ! A30 A(11,9,20) 156.8432 estimate D2E/DX2 ! ! A31 A(12,9,20) 89.1306 estimate D2E/DX2 ! ! A32 A(2,12,9) 113.137 estimate D2E/DX2 ! ! A33 A(2,12,13) 107.9925 estimate D2E/DX2 ! ! A34 A(2,12,14) 109.7413 estimate D2E/DX2 ! ! A35 A(9,12,13) 109.2246 estimate D2E/DX2 ! ! A36 A(9,12,14) 109.8704 estimate D2E/DX2 ! ! A37 A(9,12,18) 89.0769 estimate D2E/DX2 ! ! A38 A(13,12,14) 106.6506 estimate D2E/DX2 ! ! A39 A(13,12,18) 156.8426 estimate D2E/DX2 ! ! A40 A(14,12,18) 78.8766 estimate D2E/DX2 ! ! A41 A(16,15,17) 108.2496 estimate D2E/DX2 ! ! A42 A(15,16,18) 109.4253 estimate D2E/DX2 ! ! A43 A(15,16,19) 115.9919 estimate D2E/DX2 ! ! A44 A(18,16,19) 134.5827 estimate D2E/DX2 ! ! A45 A(15,17,20) 109.4246 estimate D2E/DX2 ! ! A46 A(15,17,21) 115.9923 estimate D2E/DX2 ! ! A47 A(20,17,21) 134.5831 estimate D2E/DX2 ! ! A48 A(2,18,16) 102.3884 estimate D2E/DX2 ! ! A49 A(2,18,20) 107.4382 estimate D2E/DX2 ! ! A50 A(3,18,6) 49.0137 estimate D2E/DX2 ! ! A51 A(3,18,12) 54.7023 estimate D2E/DX2 ! ! A52 A(3,18,16) 83.9816 estimate D2E/DX2 ! ! A53 A(3,18,20) 89.3138 estimate D2E/DX2 ! ! A54 A(3,18,22) 124.9789 estimate D2E/DX2 ! ! A55 A(6,18,12) 49.8805 estimate D2E/DX2 ! ! A56 A(6,18,16) 91.5411 estimate D2E/DX2 ! ! A57 A(6,18,20) 133.0036 estimate D2E/DX2 ! ! A58 A(6,18,22) 79.2311 estimate D2E/DX2 ! ! A59 A(12,18,16) 135.2748 estimate D2E/DX2 ! ! A60 A(12,18,20) 90.894 estimate D2E/DX2 ! ! A61 A(12,18,22) 79.5655 estimate D2E/DX2 ! ! A62 A(16,18,20) 106.4442 estimate D2E/DX2 ! ! A63 A(16,18,22) 119.3195 estimate D2E/DX2 ! ! A64 A(20,18,22) 123.4016 estimate D2E/DX2 ! ! A65 A(1,20,17) 102.3864 estimate D2E/DX2 ! ! A66 A(1,20,18) 107.4332 estimate D2E/DX2 ! ! A67 A(4,20,5) 49.0092 estimate D2E/DX2 ! ! A68 A(4,20,9) 54.713 estimate D2E/DX2 ! ! A69 A(4,20,17) 83.992 estimate D2E/DX2 ! ! A70 A(4,20,18) 89.3023 estimate D2E/DX2 ! ! A71 A(4,20,23) 124.9653 estimate D2E/DX2 ! ! A72 A(5,20,9) 49.8861 estimate D2E/DX2 ! ! A73 A(5,20,17) 91.5313 estimate D2E/DX2 ! ! A74 A(5,20,18) 132.9962 estimate D2E/DX2 ! ! A75 A(5,20,23) 79.234 estimate D2E/DX2 ! ! A76 A(9,20,17) 135.2873 estimate D2E/DX2 ! ! A77 A(9,20,18) 90.8985 estimate D2E/DX2 ! ! A78 A(9,20,23) 79.5268 estimate D2E/DX2 ! ! A79 A(17,20,18) 106.4488 estimate D2E/DX2 ! ! A80 A(17,20,23) 119.3347 estimate D2E/DX2 ! ! A81 A(18,20,23) 123.3946 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -170.5017 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 2.167 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 38.4232 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -148.9081 estimate D2E/DX2 ! ! D5 D(23,1,4,3) -66.5998 estimate D2E/DX2 ! ! D6 D(23,1,4,8) 106.0689 estimate D2E/DX2 ! ! D7 D(4,1,9,10) -159.7776 estimate D2E/DX2 ! ! D8 D(4,1,9,11) 84.3341 estimate D2E/DX2 ! ! D9 D(4,1,9,12) -36.6868 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 48.3893 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -67.499 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 171.4801 estimate D2E/DX2 ! ! D13 D(23,1,9,10) -31.5088 estimate D2E/DX2 ! ! D14 D(23,1,9,11) -147.3972 estimate D2E/DX2 ! ! D15 D(23,1,9,12) 91.5819 estimate D2E/DX2 ! ! D16 D(6,2,3,4) 170.4985 estimate D2E/DX2 ! ! D17 D(6,2,3,7) -2.1733 estimate D2E/DX2 ! ! D18 D(12,2,3,4) -38.4435 estimate D2E/DX2 ! ! D19 D(12,2,3,7) 148.8847 estimate D2E/DX2 ! ! D20 D(22,2,3,4) 66.6319 estimate D2E/DX2 ! ! D21 D(22,2,3,7) -106.0398 estimate D2E/DX2 ! ! D22 D(3,2,12,9) 36.79 estimate D2E/DX2 ! ! D23 D(3,2,12,13) -84.2249 estimate D2E/DX2 ! ! D24 D(3,2,12,14) 159.8861 estimate D2E/DX2 ! ! D25 D(6,2,12,9) -171.3936 estimate D2E/DX2 ! ! D26 D(6,2,12,13) 67.5915 estimate D2E/DX2 ! ! D27 D(6,2,12,14) -48.2975 estimate D2E/DX2 ! ! D28 D(22,2,12,9) -91.4902 estimate D2E/DX2 ! ! D29 D(22,2,12,13) 147.4949 estimate D2E/DX2 ! ! D30 D(22,2,12,14) 31.6059 estimate D2E/DX2 ! ! D31 D(2,3,4,1) -0.0086 estimate D2E/DX2 ! ! D32 D(2,3,4,8) -172.5409 estimate D2E/DX2 ! ! D33 D(2,3,4,20) -43.4475 estimate D2E/DX2 ! ! D34 D(7,3,4,1) 172.5269 estimate D2E/DX2 ! ! D35 D(7,3,4,8) -0.0054 estimate D2E/DX2 ! ! D36 D(7,3,4,20) 129.0881 estimate D2E/DX2 ! ! D37 D(18,3,4,1) 43.4407 estimate D2E/DX2 ! ! D38 D(18,3,4,8) -129.0917 estimate D2E/DX2 ! ! D39 D(18,3,4,20) 0.0018 estimate D2E/DX2 ! ! D40 D(4,3,18,6) -156.0676 estimate D2E/DX2 ! ! D41 D(4,3,18,12) -91.5848 estimate D2E/DX2 ! ! D42 D(4,3,18,16) 106.6113 estimate D2E/DX2 ! ! D43 D(4,3,18,20) -0.0034 estimate D2E/DX2 ! ! D44 D(4,3,18,22) -131.5735 estimate D2E/DX2 ! ! D45 D(7,3,18,6) 74.9922 estimate D2E/DX2 ! ! D46 D(7,3,18,12) 139.475 estimate D2E/DX2 ! ! D47 D(7,3,18,16) -22.3288 estimate D2E/DX2 ! ! D48 D(7,3,18,20) -128.9435 estimate D2E/DX2 ! ! D49 D(7,3,18,22) 99.4864 estimate D2E/DX2 ! ! D50 D(3,4,20,5) 156.0769 estimate D2E/DX2 ! ! D51 D(3,4,20,9) 91.5913 estimate D2E/DX2 ! ! D52 D(3,4,20,17) -106.6235 estimate D2E/DX2 ! ! D53 D(3,4,20,18) -0.0034 estimate D2E/DX2 ! ! D54 D(3,4,20,23) 131.5384 estimate D2E/DX2 ! ! D55 D(8,4,20,5) -74.9821 estimate D2E/DX2 ! ! D56 D(8,4,20,9) -139.4677 estimate D2E/DX2 ! ! D57 D(8,4,20,17) 22.3175 estimate D2E/DX2 ! ! D58 D(8,4,20,18) 128.9376 estimate D2E/DX2 ! ! D59 D(8,4,20,23) -99.5206 estimate D2E/DX2 ! ! D60 D(1,9,12,2) -0.0682 estimate D2E/DX2 ! ! D61 D(1,9,12,13) 120.247 estimate D2E/DX2 ! ! D62 D(1,9,12,14) -123.0929 estimate D2E/DX2 ! ! D63 D(1,9,12,18) -45.273 estimate D2E/DX2 ! ! D64 D(10,9,12,2) 122.9434 estimate D2E/DX2 ! ! D65 D(10,9,12,13) -116.7414 estimate D2E/DX2 ! ! D66 D(10,9,12,14) -0.0813 estimate D2E/DX2 ! ! D67 D(10,9,12,18) 77.7386 estimate D2E/DX2 ! ! D68 D(11,9,12,2) -120.3943 estimate D2E/DX2 ! ! D69 D(11,9,12,13) -0.0791 estimate D2E/DX2 ! ! D70 D(11,9,12,14) 116.581 estimate D2E/DX2 ! ! D71 D(11,9,12,18) -165.5991 estimate D2E/DX2 ! ! D72 D(20,9,12,2) 45.1968 estimate D2E/DX2 ! ! D73 D(20,9,12,13) 165.512 estimate D2E/DX2 ! ! D74 D(20,9,12,14) -77.8279 estimate D2E/DX2 ! ! D75 D(20,9,12,18) -0.008 estimate D2E/DX2 ! ! D76 D(10,9,20,4) 161.0452 estimate D2E/DX2 ! ! D77 D(10,9,20,5) 98.0794 estimate D2E/DX2 ! ! D78 D(10,9,20,17) 134.8233 estimate D2E/DX2 ! ! D79 D(10,9,20,18) -110.4456 estimate D2E/DX2 ! ! D80 D(10,9,20,23) 13.3958 estimate D2E/DX2 ! ! D81 D(11,9,20,4) 54.815 estimate D2E/DX2 ! ! D82 D(11,9,20,5) -8.1508 estimate D2E/DX2 ! ! D83 D(11,9,20,17) 28.5931 estimate D2E/DX2 ! ! D84 D(11,9,20,18) 143.3241 estimate D2E/DX2 ! ! D85 D(11,9,20,23) -92.8344 estimate D2E/DX2 ! ! D86 D(12,9,20,4) -88.494 estimate D2E/DX2 ! ! D87 D(12,9,20,5) -151.4597 estimate D2E/DX2 ! ! D88 D(12,9,20,17) -114.7159 estimate D2E/DX2 ! ! D89 D(12,9,20,18) 0.0152 estimate D2E/DX2 ! ! D90 D(12,9,20,23) 123.8566 estimate D2E/DX2 ! ! D91 D(9,12,18,3) 88.5412 estimate D2E/DX2 ! ! D92 D(9,12,18,6) 151.5212 estimate D2E/DX2 ! ! D93 D(9,12,18,16) 114.7283 estimate D2E/DX2 ! ! D94 D(9,12,18,20) 0.0152 estimate D2E/DX2 ! ! D95 D(9,12,18,22) -123.8303 estimate D2E/DX2 ! ! D96 D(13,12,18,3) -54.563 estimate D2E/DX2 ! ! D97 D(13,12,18,6) 8.417 estimate D2E/DX2 ! ! D98 D(13,12,18,16) -28.3759 estimate D2E/DX2 ! ! D99 D(13,12,18,20) -143.089 estimate D2E/DX2 ! ! D100 D(13,12,18,22) 93.0655 estimate D2E/DX2 ! ! D101 D(14,12,18,3) -160.9952 estimate D2E/DX2 ! ! D102 D(14,12,18,6) -98.0151 estimate D2E/DX2 ! ! D103 D(14,12,18,16) -134.808 estimate D2E/DX2 ! ! D104 D(14,12,18,20) 110.4789 estimate D2E/DX2 ! ! D105 D(14,12,18,22) -13.3667 estimate D2E/DX2 ! ! D106 D(17,15,16,18) -0.8607 estimate D2E/DX2 ! ! D107 D(17,15,16,19) 179.2106 estimate D2E/DX2 ! ! D108 D(16,15,17,20) 0.8664 estimate D2E/DX2 ! ! D109 D(16,15,17,21) -179.2109 estimate D2E/DX2 ! ! D110 D(15,16,18,2) -112.1074 estimate D2E/DX2 ! ! D111 D(15,16,18,3) -86.9768 estimate D2E/DX2 ! ! D112 D(15,16,18,6) -135.4792 estimate D2E/DX2 ! ! D113 D(15,16,18,12) -108.2105 estimate D2E/DX2 ! ! D114 D(15,16,18,20) 0.52 estimate D2E/DX2 ! ! D115 D(15,16,18,22) 146.0149 estimate D2E/DX2 ! ! D116 D(19,16,18,2) 67.8027 estimate D2E/DX2 ! ! D117 D(19,16,18,3) 92.9332 estimate D2E/DX2 ! ! D118 D(19,16,18,6) 44.4309 estimate D2E/DX2 ! ! D119 D(19,16,18,12) 71.6996 estimate D2E/DX2 ! ! D120 D(19,16,18,20) -179.5699 estimate D2E/DX2 ! ! D121 D(19,16,18,22) -34.0751 estimate D2E/DX2 ! ! D122 D(15,17,20,1) 112.0876 estimate D2E/DX2 ! ! D123 D(15,17,20,4) 86.9522 estimate D2E/DX2 ! ! D124 D(15,17,20,5) 135.453 estimate D2E/DX2 ! ! D125 D(15,17,20,9) 108.2158 estimate D2E/DX2 ! ! D126 D(15,17,20,18) -0.5352 estimate D2E/DX2 ! ! D127 D(15,17,20,23) -146.0446 estimate D2E/DX2 ! ! D128 D(21,17,20,1) -67.8148 estimate D2E/DX2 ! ! D129 D(21,17,20,4) -92.9502 estimate D2E/DX2 ! ! D130 D(21,17,20,5) -44.4494 estimate D2E/DX2 ! ! D131 D(21,17,20,9) -71.6866 estimate D2E/DX2 ! ! D132 D(21,17,20,18) 179.5623 estimate D2E/DX2 ! ! D133 D(21,17,20,23) 34.053 estimate D2E/DX2 ! ! D134 D(2,18,20,1) 0.0113 estimate D2E/DX2 ! ! D135 D(2,18,20,4) 25.5795 estimate D2E/DX2 ! ! D136 D(2,18,20,5) 0.8435 estimate D2E/DX2 ! ! D137 D(2,18,20,9) -29.1121 estimate D2E/DX2 ! ! D138 D(2,18,20,17) 109.1063 estimate D2E/DX2 ! ! D139 D(2,18,20,23) -107.1416 estimate D2E/DX2 ! ! D140 D(3,18,20,1) -25.5665 estimate D2E/DX2 ! ! D141 D(3,18,20,4) 0.0017 estimate D2E/DX2 ! ! D142 D(3,18,20,5) -24.7343 estimate D2E/DX2 ! ! D143 D(3,18,20,9) -54.6899 estimate D2E/DX2 ! ! D144 D(3,18,20,17) 83.5286 estimate D2E/DX2 ! ! D145 D(3,18,20,23) -132.7193 estimate D2E/DX2 ! ! D146 D(6,18,20,1) -0.8089 estimate D2E/DX2 ! ! D147 D(6,18,20,4) 24.7593 estimate D2E/DX2 ! ! D148 D(6,18,20,5) 0.0233 estimate D2E/DX2 ! ! D149 D(6,18,20,9) -29.9323 estimate D2E/DX2 ! ! D150 D(6,18,20,17) 108.2861 estimate D2E/DX2 ! ! D151 D(6,18,20,23) -107.9618 estimate D2E/DX2 ! ! D152 D(12,18,20,1) 29.1149 estimate D2E/DX2 ! ! D153 D(12,18,20,4) 54.6831 estimate D2E/DX2 ! ! D154 D(12,18,20,5) 29.9471 estimate D2E/DX2 ! ! D155 D(12,18,20,9) -0.0085 estimate D2E/DX2 ! ! D156 D(12,18,20,17) 138.21 estimate D2E/DX2 ! ! D157 D(12,18,20,23) -78.038 estimate D2E/DX2 ! ! D158 D(16,18,20,1) -109.0861 estimate D2E/DX2 ! ! D159 D(16,18,20,4) -83.5179 estimate D2E/DX2 ! ! D160 D(16,18,20,5) -108.2539 estimate D2E/DX2 ! ! D161 D(16,18,20,9) -138.2095 estimate D2E/DX2 ! ! D162 D(16,18,20,17) 0.009 estimate D2E/DX2 ! ! D163 D(16,18,20,23) 143.7611 estimate D2E/DX2 ! ! D164 D(22,18,20,1) 107.187 estimate D2E/DX2 ! ! D165 D(22,18,20,4) 132.7552 estimate D2E/DX2 ! ! D166 D(22,18,20,5) 108.0192 estimate D2E/DX2 ! ! D167 D(22,18,20,9) 78.0636 estimate D2E/DX2 ! ! D168 D(22,18,20,17) -143.7179 estimate D2E/DX2 ! ! D169 D(22,18,20,23) 0.0342 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 1.288052 -1.348811 0.258547 2 6 0 1.288595 1.348725 0.257753 3 6 0 0.905808 0.687072 1.456014 4 6 0 0.905631 -0.686287 1.456420 5 1 0 1.146430 -2.438894 0.179696 6 1 0 1.147264 2.438779 0.178090 7 1 0 0.508101 1.266698 2.301948 8 1 0 0.507849 -1.265291 2.302747 9 6 0 2.403463 -0.762543 -0.542271 10 1 0 2.353942 -1.143819 -1.596704 11 1 0 3.373977 -1.133661 -0.110437 12 6 0 2.404350 0.761538 -0.541999 13 1 0 3.374693 1.131399 -0.108697 14 1 0 2.356770 1.143231 -1.596374 15 8 0 -2.174117 0.000223 0.216219 16 6 0 -1.482506 1.140824 -0.233897 17 6 0 -1.482842 -1.140651 -0.233747 18 6 0 -0.275321 0.719391 -0.994486 19 8 0 -1.973082 2.217692 0.067397 20 6 0 -0.275502 -0.719676 -0.994245 21 8 0 -1.973732 -2.217337 0.067691 22 1 0 0.059920 1.321910 -1.844908 23 1 0 0.060128 -1.322463 -1.844350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697536 0.000000 3 C 2.392667 1.421316 0.000000 4 C 1.421297 2.392642 1.373359 0.000000 5 H 1.102069 3.791089 3.385048 2.181660 0.000000 6 H 3.791059 1.102061 2.181712 3.385048 4.877673 7 H 3.409501 2.189665 1.099883 2.164970 4.317734 8 H 2.189623 3.409493 2.164960 1.099885 2.508481 9 C 1.493037 2.518019 2.887472 2.498816 2.216194 10 H 2.149442 3.284319 3.842960 3.410060 2.508167 11 H 2.129207 3.262916 3.443936 2.957688 2.598033 12 C 2.518048 1.493084 2.498645 2.887219 3.513683 13 H 3.261959 2.129160 2.956542 3.442360 4.218449 14 H 3.285295 2.149654 3.410343 3.843500 4.177436 15 O 3.715952 3.716256 3.390397 3.390316 4.120274 16 C 3.757229 2.822046 2.960697 3.449450 4.460577 17 C 2.821974 3.757583 3.449857 2.961067 2.961324 18 C 2.879529 2.100000 2.720489 3.062274 3.657164 19 O 4.836473 3.380810 3.543877 4.318503 5.606046 20 C 2.100000 2.879615 3.062385 2.720653 2.521059 21 O 3.380828 4.836910 4.319118 3.544491 3.130023 22 H 3.614634 2.435477 3.466213 3.955610 4.407173 23 H 2.435296 3.614307 3.955478 3.466220 2.554062 6 7 8 9 10 6 H 0.000000 7 H 2.508601 0.000000 8 H 4.317772 2.531989 0.000000 9 C 3.513605 3.974896 3.455464 0.000000 10 H 4.176239 4.941377 4.316079 1.122343 0.000000 11 H 4.219458 4.449109 3.749064 1.125214 1.802654 12 C 2.216288 3.455283 3.974586 1.524082 2.178378 13 H 2.598641 3.747915 4.447244 2.172163 2.903913 14 H 2.508001 4.316218 4.941926 2.178369 2.287052 15 O 4.120628 3.626088 3.626027 4.702271 5.009875 16 C 2.961436 3.226278 4.023116 4.338047 4.668530 17 C 4.460872 4.023547 3.226793 3.916825 4.071679 18 C 2.520908 3.432168 3.927349 3.094594 3.278299 19 O 3.130126 3.471870 4.825244 5.329882 5.726441 20 C 3.657112 3.927417 3.432418 2.717162 2.730720 21 O 5.606444 4.825961 3.472767 4.652774 4.759350 22 H 2.553866 4.171371 4.908900 3.396175 3.376976 23 H 4.406707 4.908790 4.171587 2.738638 2.314049 11 12 13 14 15 11 H 0.000000 12 C 2.172142 0.000000 13 H 2.265060 1.125217 0.000000 14 H 2.902922 1.122346 1.802634 0.000000 15 O 5.672191 4.702856 5.672250 5.012075 0.000000 16 C 5.364135 3.917452 4.858821 4.073866 1.407800 17 C 4.858389 4.338618 5.364093 4.670705 1.407809 18 C 4.187210 2.717933 3.778489 2.733096 2.363987 19 O 6.313021 4.653349 5.459830 4.761325 2.231531 20 C 3.777724 3.095178 4.187433 3.280524 2.363941 21 O 5.459311 5.330387 6.312749 5.728506 2.231544 22 H 4.474505 2.740063 3.746791 2.317157 3.314517 23 H 3.744822 3.396256 4.474401 3.378713 3.314709 16 17 18 19 20 16 C 0.000000 17 C 2.281475 0.000000 18 C 1.487749 2.344480 0.000000 19 O 1.221100 3.407270 2.500978 0.000000 20 C 2.344451 1.487699 1.439067 3.554854 0.000000 21 O 3.407272 1.221102 3.554883 4.435029 2.500936 22 H 2.237683 3.322674 1.094821 2.931284 2.237009 23 H 3.322809 2.237823 2.236954 4.507928 1.094841 21 22 23 21 O 0.000000 22 H 4.507776 0.000000 23 H 2.931431 2.644373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288052 -1.348811 0.258547 2 6 0 1.288595 1.348725 0.257753 3 6 0 0.905808 0.687072 1.456014 4 6 0 0.905631 -0.686287 1.456420 5 1 0 1.146430 -2.438894 0.179696 6 1 0 1.147264 2.438779 0.178090 7 1 0 0.508101 1.266698 2.301948 8 1 0 0.507849 -1.265291 2.302747 9 6 0 2.403463 -0.762543 -0.542271 10 1 0 2.353942 -1.143819 -1.596704 11 1 0 3.373977 -1.133661 -0.110437 12 6 0 2.404350 0.761538 -0.541999 13 1 0 3.374693 1.131399 -0.108697 14 1 0 2.356770 1.143231 -1.596374 15 8 0 -2.174117 0.000223 0.216219 16 6 0 -1.482506 1.140824 -0.233897 17 6 0 -1.482842 -1.140651 -0.233747 18 6 0 -0.275321 0.719391 -0.994486 19 8 0 -1.973082 2.217692 0.067396 20 6 0 -0.275502 -0.719676 -0.994245 21 8 0 -1.973732 -2.217337 0.067691 22 1 0 0.059920 1.321910 -1.844908 23 1 0 0.060128 -1.322463 -1.844350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572328 0.8461130 0.6454409 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 467.5756207734 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) = -0.546848137399E-01 A.U. after 16 cycles Convg = 0.4856D-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 -- -1.54795 -1.45860 -1.43843 -1.36298 -1.22169 Alpha occ. eigenvalues -- -1.19527 -1.17711 -0.96998 -0.88597 -0.87584 Alpha occ. eigenvalues -- -0.83154 -0.80415 -0.67851 -0.65938 -0.65306 Alpha occ. eigenvalues -- -0.64230 -0.62745 -0.60055 -0.58105 -0.56926 Alpha occ. eigenvalues -- -0.55134 -0.54227 -0.53604 -0.52894 -0.52731 Alpha occ. eigenvalues -- -0.48226 -0.47426 -0.45769 -0.45145 -0.44571 Alpha occ. eigenvalues -- -0.42616 -0.42144 -0.36833 -0.35173 Alpha virt. eigenvalues -- -0.02979 -0.01678 0.02621 0.05898 0.06928 Alpha virt. eigenvalues -- 0.07188 0.09909 0.11014 0.11351 0.11572 Alpha virt. eigenvalues -- 0.11689 0.12606 0.13011 0.13538 0.14144 Alpha virt. eigenvalues -- 0.14377 0.14754 0.14952 0.15116 0.15507 Alpha virt. eigenvalues -- 0.15618 0.15935 0.17025 0.18108 0.18958 Alpha virt. eigenvalues -- 0.19991 0.23152 0.23517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.054831 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151565 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862715 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847010 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847018 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907410 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901266 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144562 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901259 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907389 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258963 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680994 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680963 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215006 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.269079 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.215063 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.269079 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.836085 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.836082 Mulliken atomic charges: 1 1 C -0.054842 2 C -0.054831 3 C -0.151554 4 C -0.151565 5 H 0.137285 6 H 0.137285 7 H 0.152990 8 H 0.152982 9 C -0.144549 10 H 0.092590 11 H 0.098734 12 C -0.144562 13 H 0.098741 14 H 0.092611 15 O -0.258963 16 C 0.319006 17 C 0.319037 18 C -0.215006 19 O -0.269079 20 C -0.215063 21 O -0.269079 22 H 0.163915 23 H 0.163918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082444 2 C 0.082453 3 C 0.001436 4 C 0.001417 9 C 0.046775 12 C 0.046790 15 O -0.258963 16 C 0.319006 17 C 0.319037 18 C -0.051092 19 O -0.269079 20 C -0.051145 21 O -0.269079 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1573 Y= -0.0006 Z= -1.7787 Tot= 6.4091 N-N= 4.675756207734D+02 E-N=-8.374872569796D+02 KE=-4.708136816065D+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 -0.019705112 0.007903086 -0.015751005 2 6 -0.019693592 -0.007920478 -0.015759283 3 6 -0.000009720 0.000015742 -0.000016588 4 6 -0.000006856 -0.000014902 -0.000010674 5 1 -0.000001848 -0.000006639 -0.000000962 6 1 0.000004355 0.000007471 0.000001942 7 1 -0.000000326 0.000005399 0.000007257 8 1 -0.000000389 -0.000005127 0.000008133 9 6 0.000033350 0.000000144 0.000003460 10 1 0.000018799 -0.000005320 -0.000016688 11 1 0.000002753 -0.000002352 0.000001345 12 6 -0.000017161 0.000010745 -0.000006685 13 1 0.000002397 0.000003573 0.000001950 14 1 -0.000007658 0.000003956 -0.000002590 15 8 0.000025568 -0.000002374 -0.000015770 16 6 -0.000013638 -0.000059513 0.000025131 17 6 -0.000019507 0.000055393 0.000040178 18 6 0.019702854 0.007902257 0.015766457 19 8 -0.000019095 0.000077248 0.000008637 20 6 0.019719025 -0.007890636 0.015742179 21 8 -0.000021436 -0.000073872 0.000006683 22 1 0.000022133 0.000010328 -0.000019285 23 1 -0.000014897 -0.000014129 -0.000013822 ------------------------------------------------------------------- Cartesian Forces: Max 0.019719025 RMS 0.006365608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007836899 RMS 0.001210081 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018773 RMS(Int)= 0.00022397 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288050 -1.348838 0.258484 2 6 0 1.288550 1.348710 0.257684 3 6 0 0.905492 0.687103 1.455241 4 6 0 0.905425 -0.686270 1.456132 5 1 0 1.146475 -2.438947 0.179641 6 1 0 1.147234 2.438791 0.178165 7 1 0 0.507627 1.266796 2.301056 8 1 0 0.507591 -1.265234 2.302462 9 6 0 2.403510 -0.762565 -0.542222 10 1 0 2.354036 -1.143832 -1.596660 11 1 0 3.374016 -1.133714 -0.110396 12 6 0 2.404436 0.761547 -0.541900 13 1 0 3.374782 1.131421 -0.108616 14 1 0 2.356924 1.143301 -1.596257 15 8 0 -2.173985 0.000191 0.216538 16 6 0 -1.482354 1.140778 -0.233548 17 6 0 -1.482786 -1.140658 -0.233569 18 6 0 -0.275194 0.719369 -0.994204 19 8 0 -1.972917 2.217642 0.067779 20 6 0 -0.275494 -0.719669 -0.994138 21 8 0 -1.973669 -2.217350 0.067857 22 1 0 0.060076 1.321952 -1.844795 23 1 0 0.060047 -1.322476 -1.844328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697548 0.000000 3 C 2.392412 1.420775 0.000000 4 C 1.421182 2.392532 1.373373 0.000000 5 H 1.102088 3.791124 3.384881 2.181607 0.000000 6 H 3.791096 1.102075 2.181232 3.384919 4.877738 7 H 3.409208 2.189045 1.099883 2.164857 4.317529 8 H 2.189510 3.409358 2.165116 1.099885 2.508415 9 C 1.493016 2.518029 2.887119 2.498699 2.216185 10 H 2.149398 3.284299 3.842487 3.409894 2.508141 11 H 2.129226 3.262987 3.443865 2.957729 2.598017 12 C 2.518066 1.493083 2.498189 2.887099 3.513723 13 H 3.262038 2.129261 2.956427 3.442406 4.218527 14 H 3.285317 2.149584 3.409753 3.843339 4.177499 15 O 3.715821 3.716093 3.389603 3.389776 4.120220 16 C 3.757050 2.821782 2.959669 3.448856 4.460482 17 C 2.821877 3.757471 3.449154 2.960592 2.961303 18 C 2.879312 2.099664 2.719346 3.061670 3.657050 19 O 4.836327 3.380573 3.542999 4.317995 5.605974 20 C 2.099901 2.879494 3.061567 2.720203 2.521045 21 O 3.380749 4.836827 4.318594 3.544107 3.130000 22 H 3.614529 2.435217 3.465256 3.955210 4.407149 23 H 2.435263 3.614265 3.954788 3.465899 2.554073 6 7 8 9 10 6 H 0.000000 7 H 2.507855 0.000000 8 H 4.317590 2.532030 0.000000 9 C 3.513669 3.974532 3.455345 0.000000 10 H 4.176309 4.940905 4.315930 1.122343 0.000000 11 H 4.219552 4.449015 3.749076 1.125214 1.802622 12 C 2.216348 3.454788 3.974451 1.524113 2.178423 13 H 2.598736 3.747722 4.447250 2.172226 2.903958 14 H 2.508030 4.315576 4.941769 2.178414 2.287134 15 O 4.120526 3.624989 3.625359 4.702231 5.009934 16 C 2.961263 3.224922 4.022452 4.337965 4.668555 17 C 4.460827 4.022673 3.226232 3.916825 4.071760 18 C 2.520746 3.430921 3.926755 3.094491 3.278311 19 O 3.129926 3.470552 4.824640 5.329808 5.726464 20 C 3.657091 3.926528 3.431972 2.717192 2.730819 21 O 5.606412 4.825275 3.472267 4.652772 4.759420 22 H 2.553744 4.170302 4.908517 3.396115 3.376968 23 H 4.406765 4.908041 4.171264 2.738759 2.314225 11 12 13 14 15 11 H 0.000000 12 C 2.172164 0.000000 13 H 2.265136 1.125217 0.000000 14 H 2.902939 1.122346 1.802567 0.000000 15 O 5.672119 4.702853 5.672232 5.012191 0.000000 16 C 5.364030 3.917401 4.858751 4.073947 1.407788 17 C 4.858369 4.338657 5.364132 4.670841 1.407795 18 C 4.187096 2.717862 3.778409 2.733173 2.364005 19 O 6.312926 4.653294 5.459750 4.761382 2.231512 20 C 3.777744 3.095245 4.187504 3.280675 2.363938 21 O 5.459283 5.330425 6.312791 5.728637 2.231529 22 H 4.474443 2.740002 3.746717 2.317154 3.314690 23 H 3.744936 3.396414 4.474569 3.378941 3.314742 16 17 18 19 20 16 C 0.000000 17 C 2.281435 0.000000 18 C 1.487756 2.344471 0.000000 19 O 1.221100 3.407230 2.500978 0.000000 20 C 2.344413 1.487700 1.439038 3.554815 0.000000 21 O 3.407236 1.221102 3.554871 4.434992 2.500936 22 H 2.237863 3.322787 1.094996 2.931426 2.237061 23 H 3.322835 2.237842 2.237014 4.507941 1.094891 21 22 23 21 O 0.000000 22 H 4.507883 0.000000 23 H 2.931424 2.644428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287975 -1.348878 0.258426 2 6 0 1.288582 1.348670 0.257626 3 6 0 0.905497 0.687078 1.455184 4 6 0 0.905375 -0.686295 1.456074 5 1 0 1.146356 -2.438982 0.179583 6 1 0 1.147310 2.438756 0.178107 7 1 0 0.507656 1.266787 2.300998 8 1 0 0.507519 -1.265243 2.302404 9 6 0 2.403458 -0.762650 -0.542279 10 1 0 2.353968 -1.143915 -1.596718 11 1 0 3.373949 -1.133838 -0.110453 12 6 0 2.404444 0.761462 -0.541958 13 1 0 3.374805 1.131297 -0.108674 14 1 0 2.356948 1.143218 -1.596315 15 8 0 -2.174007 0.000289 0.216480 16 6 0 -1.482331 1.140848 -0.233606 17 6 0 -1.482853 -1.140587 -0.233626 18 6 0 -0.275187 0.719391 -0.994261 19 8 0 -1.972851 2.217732 0.067721 20 6 0 -0.275544 -0.719647 -0.994195 21 8 0 -1.973779 -2.217261 0.067799 22 1 0 0.060107 1.321960 -1.844852 23 1 0 0.059972 -1.322467 -1.844386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574068 0.8462411 0.6454729 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 467.5915158464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.547061700643E-01 A.U. after 10 cycles Convg = 0.4150D-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 -0.019671308 0.007815121 -0.015799940 2 6 -0.019551986 -0.007722629 -0.016133851 3 6 -0.000119945 -0.000137427 0.000516486 4 6 -0.000021083 -0.000027882 0.000039700 5 1 0.000001826 0.000001036 -0.000002159 6 1 0.000015804 0.000018026 -0.000019836 7 1 -0.000028060 0.000004958 0.000044269 8 1 -0.000007904 0.000016020 0.000012810 9 6 0.000052093 0.000025077 -0.000023140 10 1 0.000018896 0.000000590 -0.000020634 11 1 -0.000000373 -0.000001358 0.000006328 12 6 0.000006924 0.000001967 -0.000065895 13 1 -0.000007462 -0.000001336 0.000012612 14 1 -0.000004904 -0.000003514 -0.000010845 15 8 0.000020806 0.000001807 -0.000016212 16 6 -0.000019781 -0.000034986 0.000020269 17 6 -0.000016153 0.000036090 0.000040694 18 6 0.019700449 0.007964993 0.015611963 19 8 -0.000017667 0.000080520 0.000009245 20 6 0.019719190 -0.007922456 0.015694823 21 8 -0.000022603 -0.000076503 0.000004386 22 1 -0.000023263 -0.000046786 0.000067614 23 1 -0.000023495 0.000008672 0.000011314 ------------------------------------------------------------------- Cartesian Forces: Max 0.019719190 RMS 0.006362777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007829099 RMS 0.001209314 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018773 RMS(Int)= 0.00022397 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288007 -1.348796 0.258477 2 6 0 1.288594 1.348752 0.257691 3 6 0 0.905601 0.687055 1.455725 4 6 0 0.905315 -0.686318 1.455648 5 1 0 1.146401 -2.438906 0.179771 6 1 0 1.147309 2.438831 0.178035 7 1 0 0.507843 1.266640 2.301663 8 1 0 0.507375 -1.265390 2.301855 9 6 0 2.403548 -0.762553 -0.542172 10 1 0 2.354097 -1.143889 -1.596587 11 1 0 3.374066 -1.133682 -0.110357 12 6 0 2.404398 0.761560 -0.541950 13 1 0 3.374732 1.131452 -0.108655 14 1 0 2.356863 1.143244 -1.596330 15 8 0 -2.173985 0.000256 0.216538 16 6 0 -1.482450 1.140831 -0.233718 17 6 0 -1.482691 -1.140605 -0.233399 18 6 0 -0.275313 0.719384 -0.994379 19 8 0 -1.973019 2.217705 0.067562 20 6 0 -0.275375 -0.719654 -0.993963 21 8 0 -1.973567 -2.217287 0.068073 22 1 0 0.059838 1.321923 -1.844886 23 1 0 0.060285 -1.322505 -1.844236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697548 0.000000 3 C 2.392556 1.421201 0.000000 4 C 1.420756 2.392387 1.373373 0.000000 5 H 1.102083 3.791127 3.384919 2.181181 0.000000 6 H 3.791094 1.102080 2.181659 3.384881 4.877738 7 H 3.409365 2.189552 1.099883 2.165126 4.317552 8 H 2.189003 3.409200 2.164847 1.099885 2.507735 9 C 1.493035 2.518037 2.887352 2.498359 2.216254 10 H 2.149372 3.284341 3.842799 3.409469 2.508196 11 H 2.129309 3.262994 3.443982 2.957573 2.598129 12 C 2.518058 1.493063 2.498529 2.886866 3.513747 13 H 3.262030 2.129178 2.956582 3.442289 4.218543 14 H 3.285275 2.149611 3.410177 3.843028 4.177506 15 O 3.715789 3.716125 3.389857 3.389523 4.120173 16 C 3.757117 2.821949 2.960223 3.448746 4.460532 17 C 2.821710 3.757403 3.449263 2.960038 2.961151 18 C 2.879408 2.099901 2.720039 3.061456 3.657143 19 O 4.836390 3.380731 3.543492 4.317979 5.606014 20 C 2.099664 2.879398 3.061781 2.719510 2.520897 21 O 3.380591 4.836764 4.318610 3.543613 3.129823 22 H 3.614593 2.435445 3.465892 3.954920 4.407232 23 H 2.435036 3.614201 3.955077 3.465263 2.553939 6 7 8 9 10 6 H 0.000000 7 H 2.508534 0.000000 8 H 4.317567 2.532030 0.000000 9 C 3.513644 3.974760 3.454968 0.000000 10 H 4.176303 4.941220 4.315436 1.122343 0.000000 11 H 4.219535 4.449115 3.748870 1.125214 1.802587 12 C 2.216279 3.455164 3.974222 1.524113 2.178422 13 H 2.598624 3.747928 4.447150 2.172185 2.903930 14 H 2.507975 4.316069 4.941454 2.178415 2.287134 15 O 4.120573 3.625421 3.624927 4.702268 5.009991 16 C 2.961415 3.225717 4.022242 4.338086 4.668666 17 C 4.460778 4.022883 3.225437 3.916774 4.071760 18 C 2.520894 3.431722 3.926460 3.094661 3.278450 19 O 3.130103 3.471369 4.824559 5.329920 5.726572 20 C 3.656998 3.926823 3.431171 2.717091 2.730797 21 O 5.606371 4.825357 3.471450 4.652719 4.759407 22 H 2.553877 4.171048 4.908151 3.396334 3.377204 23 H 4.406683 4.908407 4.170518 2.738577 2.314046 11 12 13 14 15 11 H 0.000000 12 C 2.172204 0.000000 13 H 2.265135 1.125217 0.000000 14 H 2.902966 1.122346 1.802602 0.000000 15 O 5.672173 4.702816 5.672179 5.012135 0.000000 16 C 5.364175 3.917453 4.858800 4.073946 1.407786 17 C 4.858320 4.338535 5.363987 4.670730 1.407797 18 C 4.187281 2.717963 3.778509 2.733195 2.363984 19 O 6.313063 4.653347 5.459801 4.761395 2.231516 20 C 3.777644 3.095075 4.187319 3.280535 2.363959 21 O 5.459232 5.330313 6.312653 5.728528 2.231525 22 H 4.474673 2.740185 3.746905 2.317332 3.314550 23 H 3.744748 3.396195 4.474339 3.378705 3.314882 16 17 18 19 20 16 C 0.000000 17 C 2.281435 0.000000 18 C 1.487750 2.344443 0.000000 19 O 1.221100 3.407234 2.500977 0.000000 20 C 2.344441 1.487706 1.439038 3.554843 0.000000 21 O 3.407232 1.221102 3.554843 4.434992 2.500937 22 H 2.237702 3.322700 1.094871 2.931278 2.237069 23 H 3.322923 2.238003 2.237006 4.508035 1.095017 21 22 23 21 O 0.000000 22 H 4.507789 0.000000 23 H 2.931573 2.644428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288039 -1.348756 0.258420 2 6 0 1.288518 1.348792 0.257633 3 6 0 0.905552 0.687080 1.455667 4 6 0 0.905321 -0.686293 1.455590 5 1 0 1.146477 -2.438871 0.179713 6 1 0 1.147189 2.438866 0.177977 7 1 0 0.507770 1.266650 2.301605 8 1 0 0.507404 -1.265381 2.301797 9 6 0 2.403557 -0.762467 -0.542230 10 1 0 2.354121 -1.143805 -1.596645 11 1 0 3.374090 -1.133558 -0.110415 12 6 0 2.404345 0.761645 -0.542008 13 1 0 3.374664 1.131576 -0.108713 14 1 0 2.356795 1.143327 -1.596388 15 8 0 -2.174007 0.000157 0.216480 16 6 0 -1.482517 1.140760 -0.233776 17 6 0 -1.482667 -1.140675 -0.233456 18 6 0 -0.275364 0.719362 -0.994436 19 8 0 -1.973129 2.217615 0.067504 20 6 0 -0.275368 -0.719676 -0.994020 21 8 0 -1.973500 -2.217377 0.068016 22 1 0 0.059763 1.321915 -1.844944 23 1 0 0.060316 -1.322513 -1.844294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574068 0.8462411 0.6454730 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 467.5915190409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.547061497335E-01 A.U. after 9 cycles Convg = 0.5788D-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 -0.019563579 0.007704957 -0.016125436 2 6 -0.019659765 -0.007832520 -0.015808286 3 6 -0.000023950 0.000028753 0.000033771 4 6 -0.000117025 0.000138616 0.000522381 5 1 0.000009588 -0.000017220 -0.000022739 6 1 0.000008028 -0.000000210 0.000000754 7 1 -0.000007847 -0.000015743 0.000011946 8 1 -0.000028119 -0.000004653 0.000045161 9 6 0.000057530 0.000008859 -0.000055860 10 1 0.000021549 0.000002134 -0.000024968 11 1 -0.000007116 0.000002506 0.000012056 12 6 0.000001523 -0.000014114 -0.000033240 13 1 -0.000000716 0.000002570 0.000006905 14 1 -0.000007543 -0.000001947 -0.000006534 15 8 0.000020796 -0.000006548 -0.000016215 16 6 -0.000010274 -0.000040169 0.000025643 17 6 -0.000025645 0.000030817 0.000035315 18 6 0.019702999 0.007934098 0.015719076 19 8 -0.000020265 0.000079883 0.000006344 20 6 0.019716635 -0.007953492 0.015587728 21 8 -0.000020007 -0.000077152 0.000007289 22 1 0.000013539 -0.000012452 0.000005860 23 1 -0.000060336 0.000043029 0.000073049 ------------------------------------------------------------------- Cartesian Forces: Max 0.019716635 RMS 0.006362785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007830503 RMS 0.001209320 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 --- 0.00379 0.00556 0.00717 0.00978 0.00986 Eigenvalues --- 0.01177 0.01425 0.01530 0.02347 0.02359 Eigenvalues --- 0.02525 0.02682 0.02880 0.03301 0.03311 Eigenvalues --- 0.03632 0.03726 0.04041 0.04060 0.04234 Eigenvalues --- 0.04467 0.04879 0.04972 0.05120 0.05794 Eigenvalues --- 0.05955 0.06668 0.07178 0.07455 0.07792 Eigenvalues --- 0.07928 0.08520 0.09627 0.10328 0.11759 Eigenvalues --- 0.12946 0.14967 0.15595 0.20611 0.22989 Eigenvalues --- 0.24999 0.25000 0.25576 0.25715 0.26618 Eigenvalues --- 0.26774 0.27684 0.29904 0.31009 0.31041 Eigenvalues --- 0.31066 0.31327 0.31329 0.31715 0.33194 Eigenvalues --- 0.33639 0.33790 0.34145 0.39625 0.43111 Eigenvalues --- 0.44371 0.94897 0.94897 Eigenvectors required to have negative eigenvalues: R13 R15 A9 A3 D97 1 0.42237 0.40206 0.15462 0.15055 -0.15015 D82 D18 D55 D9 D45 1 0.13897 -0.13220 0.13045 -0.12114 -0.12009 RFO step: Lambda0=7.458195510D-03 Lambda=-7.29943974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02741220 RMS(Int)= 0.00069696 Iteration 2 RMS(Cart)= 0.00052189 RMS(Int)= 0.00038570 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00038570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68586 0.00076 0.00000 -0.01008 -0.00845 2.67741 R2 2.08261 0.00158 0.00000 -0.00318 -0.00312 2.07949 R3 2.82143 0.00121 0.00000 -0.01039 -0.01048 2.81095 R4 3.96842 -0.00783 0.00000 -0.00030 0.00012 3.96854 R5 4.60204 -0.00462 0.00000 0.01953 0.02009 4.62213 R6 2.68590 0.00076 0.00000 -0.00292 -0.00129 2.68461 R7 2.08259 0.00158 0.00000 -0.00149 -0.00127 2.08133 R8 2.82152 0.00118 0.00000 -0.00949 -0.00954 2.81198 R9 3.96843 -0.00784 0.00000 0.00204 0.00233 3.97076 R10 4.60238 -0.00462 0.00000 0.02294 0.02350 4.62588 R11 2.59527 -0.00092 0.00000 -0.01601 -0.01561 2.57966 R12 2.07848 0.00001 0.00000 -0.00502 -0.00502 2.07346 R13 5.14098 -0.00436 0.00000 0.18040 0.17869 5.31966 R14 2.07848 0.00001 0.00000 -0.00826 -0.00826 2.07022 R15 5.14129 -0.00435 0.00000 0.16751 0.16600 5.30729 R16 4.76411 -0.00435 0.00000 -0.02128 -0.02115 4.74296 R17 4.76383 -0.00435 0.00000 -0.02185 -0.02190 4.74193 R18 2.12092 0.00002 0.00000 -0.00158 -0.00158 2.11934 R19 2.12635 0.00000 0.00000 0.00174 0.00174 2.12809 R20 2.88010 -0.00081 0.00000 -0.00377 -0.00403 2.87606 R21 5.13469 -0.00420 0.00000 -0.02209 -0.02191 5.11278 R22 2.12635 0.00000 0.00000 0.00134 0.00134 2.12769 R23 2.12093 0.00000 0.00000 -0.00131 -0.00131 2.11961 R24 5.13615 -0.00422 0.00000 -0.02507 -0.02497 5.11118 R25 2.66036 0.00029 0.00000 -0.00301 -0.00304 2.65732 R26 2.66037 0.00028 0.00000 -0.00279 -0.00282 2.65756 R27 2.81144 -0.00007 0.00000 -0.00148 -0.00147 2.80997 R28 2.30755 0.00008 0.00000 -0.00030 -0.00030 2.30725 R29 2.81134 -0.00006 0.00000 -0.00199 -0.00198 2.80936 R30 2.30755 0.00008 0.00000 -0.00030 -0.00030 2.30725 R31 2.71944 0.00142 0.00000 0.00486 0.00476 2.72420 R32 2.06891 0.00174 0.00000 -0.00255 -0.00291 2.06600 R33 2.06895 0.00172 0.00000 -0.00158 -0.00198 2.06697 A1 2.07921 -0.00033 0.00000 -0.01488 -0.01541 2.06380 A2 2.06012 -0.00018 0.00000 -0.01630 -0.01758 2.04254 A3 2.19821 0.00181 0.00000 0.08266 0.08332 2.28153 A4 2.03311 -0.00083 0.00000 -0.00253 -0.00353 2.02959 A5 1.45466 0.00041 0.00000 -0.00660 -0.00678 1.44788 A6 1.47995 0.00015 0.00000 -0.01018 -0.01032 1.46964 A7 2.07928 -0.00033 0.00000 -0.01019 -0.01078 2.06850 A8 2.05981 -0.00018 0.00000 -0.01839 -0.01950 2.04031 A9 2.19797 0.00181 0.00000 0.08534 0.08590 2.28388 A10 2.03320 -0.00083 0.00000 -0.00445 -0.00548 2.02772 A11 1.45432 0.00041 0.00000 -0.00715 -0.00738 1.44693 A12 1.48090 0.00015 0.00000 -0.01463 -0.01473 1.46617 A13 2.05534 -0.00046 0.00000 -0.01239 -0.01379 2.04155 A14 2.09494 0.00059 0.00000 -0.00911 -0.00769 2.08725 A15 2.12553 -0.00021 0.00000 0.01826 0.01785 2.14338 A16 1.58289 0.00024 0.00000 -0.00072 -0.00079 1.58209 A17 2.12885 0.00053 0.00000 0.02177 0.02097 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3.13455 D121 -0.59472 -0.00072 0.00000 -0.00723 -0.00721 -0.60193 D122 1.95630 -0.00010 0.00000 -0.02179 -0.02209 1.93421 D123 1.51760 -0.00054 0.00000 0.00005 0.00017 1.51777 D124 2.36410 0.00062 0.00000 -0.02021 -0.02042 2.34368 D125 1.88872 -0.00017 0.00000 -0.01470 -0.01462 1.87410 D126 -0.00934 -0.00010 0.00000 -0.00565 -0.00558 -0.01493 D127 -2.54896 0.00077 0.00000 -0.01157 -0.01160 -2.56056 D128 -1.18359 -0.00015 0.00000 -0.00718 -0.00745 -1.19104 D129 -1.62229 -0.00059 0.00000 0.01466 0.01480 -1.60748 D130 -0.77579 0.00056 0.00000 -0.00560 -0.00579 -0.78158 D131 -1.25117 -0.00022 0.00000 -0.00009 0.00002 -1.25115 D132 3.13395 -0.00015 0.00000 0.00896 0.00905 -3.14018 D133 0.59434 0.00072 0.00000 0.00304 0.00304 0.59737 D134 0.00020 0.00000 0.00000 -0.00302 -0.00296 -0.00277 D135 0.44645 0.00048 0.00000 -0.03252 -0.03274 0.41371 D136 0.01472 -0.00012 0.00000 0.00370 0.00349 0.01822 D137 -0.50810 -0.00070 0.00000 -0.00900 -0.00896 -0.51706 D138 1.90427 -0.00027 0.00000 -0.01649 -0.01653 1.88773 D139 -1.86997 -0.00094 0.00000 -0.01130 -0.01129 -1.88126 D140 -0.44622 -0.00048 0.00000 0.02974 0.03002 -0.41620 D141 0.00003 0.00000 0.00000 0.00024 0.00025 0.00028 D142 -0.43169 -0.00060 0.00000 0.03646 0.03648 -0.39521 D143 -0.95452 -0.00117 0.00000 0.02376 0.02403 -0.93049 D144 1.45785 -0.00074 0.00000 0.01627 0.01645 1.47430 D145 -2.31639 -0.00142 0.00000 0.02146 0.02170 -2.29469 D146 -0.01412 0.00012 0.00000 -0.01261 -0.01232 -0.02643 D147 0.43213 0.00060 0.00000 -0.04210 -0.04209 0.39004 D148 0.00041 0.00000 0.00000 -0.00588 -0.00586 -0.00545 D149 -0.52242 -0.00058 0.00000 -0.01858 -0.01831 -0.54072 D150 1.88995 -0.00015 0.00000 -0.02607 -0.02588 1.86407 D151 -1.88429 -0.00082 0.00000 -0.02088 -0.02064 -1.90492 D152 0.50815 0.00070 0.00000 0.00588 0.00589 0.51404 D153 0.95440 0.00117 0.00000 -0.02361 -0.02388 0.93052 D154 0.52268 0.00058 0.00000 0.01261 0.01235 0.53503 D155 -0.00015 0.00000 0.00000 -0.00009 -0.00010 -0.00025 D156 2.41222 0.00043 0.00000 -0.00758 -0.00768 2.40454 D157 -1.36202 -0.00024 0.00000 -0.00239 -0.00243 -1.36445 D158 -1.90391 0.00027 0.00000 0.01215 0.01227 -1.89164 D159 -1.45766 0.00074 0.00000 -0.01735 -0.01750 -1.47516 D160 -1.88939 0.00015 0.00000 0.01887 0.01873 -1.87066 D161 -2.41221 -0.00043 0.00000 0.00618 0.00628 -2.40593 D162 0.00016 0.00000 0.00000 -0.00132 -0.00130 -0.00114 D163 2.50910 -0.00067 0.00000 0.00387 0.00395 2.51305 D164 1.87077 0.00094 0.00000 0.00661 0.00665 1.87741 D165 2.31702 0.00141 0.00000 -0.02289 -0.02312 2.29389 D166 1.88529 0.00082 0.00000 0.01333 0.01311 1.89840 D167 1.36247 0.00024 0.00000 0.00064 0.00066 1.36312 D168 -2.50835 0.00067 0.00000 -0.00686 -0.00692 -2.51527 D169 0.00060 0.00000 0.00000 -0.00167 -0.00167 -0.00108 Item Value Threshold Converged? Maximum Force 0.007837 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.196661 0.001800 NO RMS Displacement 0.027401 0.001200 NO Predicted change in Energy= 6.869353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261299 -1.325369 0.269901 2 6 0 1.261342 1.325316 0.269564 3 6 0 0.963877 0.679837 1.499634 4 6 0 0.959230 -0.685251 1.497253 5 1 0 1.113522 -2.413568 0.199878 6 1 0 1.111346 2.414052 0.197331 7 1 0 0.610899 1.274038 2.351828 8 1 0 0.611918 -1.284057 2.346342 9 6 0 2.380674 -0.759757 -0.529925 10 1 0 2.325193 -1.144969 -1.581736 11 1 0 3.350138 -1.140710 -0.101910 12 6 0 2.380897 0.762187 -0.532767 13 1 0 3.349956 1.144523 -0.105620 14 1 0 2.325877 1.145642 -1.585401 15 8 0 -2.184912 0.002974 0.176396 16 6 0 -1.492887 1.139530 -0.278272 17 6 0 -1.493353 -1.136406 -0.272258 18 6 0 -0.278084 0.720272 -1.026307 19 8 0 -1.980589 2.216201 0.027718 20 6 0 -0.279279 -0.721310 -1.023154 21 8 0 -1.984575 -2.211248 0.034523 22 1 0 0.068948 1.325148 -1.868301 23 1 0 0.066434 -1.329027 -1.864309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.650684 0.000000 3 C 2.370981 1.420634 0.000000 4 C 1.416824 2.375051 1.365097 0.000000 5 H 1.100417 3.742453 3.358707 2.166580 0.000000 6 H 3.743129 1.101391 2.173762 3.364314 4.827621 7 H 3.393281 2.182092 1.097225 2.165744 4.299064 8 H 2.176009 3.397585 2.167410 1.095513 2.476835 9 C 1.487493 2.497923 2.863364 2.476994 2.207572 10 H 2.143122 3.265180 3.831179 3.399612 2.500327 11 H 2.129693 3.253052 3.401996 2.912251 2.591080 12 C 2.501132 1.488037 2.478988 2.870051 3.496916 13 H 3.256358 2.129732 2.913098 3.410695 4.213665 14 H 3.268235 2.146255 3.404329 3.837009 4.162331 15 O 3.694537 3.692415 3.481950 3.479072 4.088996 16 C 3.736544 2.814323 3.067240 3.534854 4.432437 17 C 2.813850 3.733897 3.532183 3.057756 2.941063 18 C 2.869582 2.101235 2.815045 3.142418 3.641572 19 O 4.807412 3.370798 3.632745 4.384118 5.571169 20 C 2.100061 2.869374 3.142150 2.808496 2.509868 21 O 3.372815 4.806090 4.381585 3.624118 3.109096 22 H 3.608164 2.447912 3.544053 4.020107 4.398465 23 H 2.445928 3.609259 4.019583 3.537178 2.556069 6 7 8 9 10 6 H 0.000000 7 H 2.488360 0.000000 8 H 4.306238 2.558101 0.000000 9 C 3.494733 3.946254 3.417060 0.000000 10 H 4.159944 4.925781 4.287710 1.121505 0.000000 11 H 4.211658 4.399462 3.675914 1.126136 1.800116 12 C 2.207592 3.422831 3.950402 1.521947 2.177310 13 H 2.591304 3.682153 4.405334 2.178492 2.910470 14 H 2.502415 4.296440 4.929472 2.178894 2.290614 15 O 4.083999 3.763598 3.766613 4.682437 4.974921 16 C 2.938134 3.370673 4.146393 4.321469 4.636344 17 C 4.428399 4.138109 3.363188 3.900813 4.036842 18 C 2.509321 3.536770 4.022959 3.083160 3.250335 19 O 3.102898 3.606240 4.934462 5.309228 5.694520 20 C 3.640592 4.020488 3.530498 2.705569 2.697179 21 O 5.568180 4.924795 3.598050 4.634741 4.724758 22 H 2.557175 4.255092 4.986581 3.388533 3.357713 23 H 4.399186 4.984797 4.246076 2.731365 2.283794 11 12 13 14 15 11 H 0.000000 12 C 2.178551 0.000000 13 H 2.285236 1.125927 0.000000 14 H 2.911574 1.121651 1.799581 0.000000 15 O 5.658820 4.682512 5.658394 4.975623 0.000000 16 C 5.355884 3.900430 4.845922 4.036282 1.406194 17 C 4.846488 4.322306 5.356122 4.638815 1.406318 18 C 4.181119 2.704721 3.767005 2.697060 2.365799 19 O 6.300977 4.631507 5.438840 4.721641 2.227606 20 C 3.767924 3.085089 4.182648 3.253992 2.365363 21 O 5.442778 5.312294 6.303813 5.698496 2.227788 22 H 4.468423 2.728678 3.728898 2.281662 3.317953 23 H 3.731518 3.391595 4.471348 3.362567 3.317719 16 17 18 19 20 16 C 0.000000 17 C 2.275944 0.000000 18 C 1.486970 2.343656 0.000000 19 O 1.220944 3.401082 2.499459 0.000000 20 C 2.343164 1.486649 1.441586 3.553555 0.000000 21 O 3.401075 1.220942 3.554051 4.427456 2.499326 22 H 2.236509 3.323760 1.093279 2.930779 2.241322 23 H 3.322765 2.237111 2.240662 4.509846 1.093792 21 22 23 21 O 0.000000 22 H 4.510409 0.000000 23 H 2.930958 2.654179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272338 -1.325920 0.239688 2 6 0 1.270980 1.324753 0.247035 3 6 0 1.008430 0.675550 1.483078 4 6 0 1.004434 -0.689527 1.476870 5 1 0 1.123229 -2.414002 0.170677 6 1 0 1.118448 2.413602 0.182188 7 1 0 0.679151 1.267078 2.346544 8 1 0 0.681358 -1.290989 2.333616 9 6 0 2.368571 -0.757327 -0.589536 10 1 0 2.283849 -1.139538 -1.640493 11 1 0 3.349845 -1.138925 -0.189952 12 6 0 2.367915 0.764618 -0.587972 13 1 0 3.348359 1.146309 -0.187030 14 1 0 2.283227 1.151074 -1.637535 15 8 0 -2.175836 0.000598 0.246605 16 6 0 -1.497416 1.138879 -0.223972 17 6 0 -1.496519 -1.137064 -0.224546 18 6 0 -0.303825 0.722516 -1.006954 19 8 0 -1.976920 2.214368 0.098679 20 6 0 -0.304175 -0.719069 -1.007948 21 8 0 -1.978390 -2.213084 0.092758 22 1 0 0.019166 1.330027 -1.856582 23 1 0 0.018158 -1.324149 -1.860216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509281 0.8386815 0.6467388 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 467.2062856125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.527174185335E-01 A.U. after 14 cycles Convg = 0.9987D-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 -0.016962698 -0.004329253 -0.021559206 2 6 -0.017205588 0.003023447 -0.018893299 3 6 -0.008167223 0.005616594 0.001088454 4 6 -0.006533763 -0.002818101 0.003151557 5 1 -0.000922045 -0.002162331 -0.001217631 6 1 -0.000935136 0.001284115 -0.000552091 7 1 0.000222880 0.000272951 0.002430942 8 1 -0.000646898 -0.000432300 0.003554816 9 6 0.004664079 -0.000112687 -0.005061622 10 1 0.000524583 -0.000007601 -0.001025881 11 1 -0.000471160 0.000858529 0.000083959 12 6 0.003975855 -0.000180330 -0.003984447 13 1 -0.000328772 -0.000820544 0.000102871 14 1 0.000296785 -0.000110868 -0.000762086 15 8 -0.000360138 -0.000079890 -0.000767315 16 6 0.000641601 0.002206817 0.001796089 17 6 0.000039056 -0.002119141 0.001222598 18 6 0.020697297 0.005767271 0.021353317 19 8 -0.000455456 0.001280387 -0.000504485 20 6 0.021342063 -0.005964137 0.020674876 21 8 -0.000292379 -0.001231203 -0.000264185 22 1 0.000532596 0.000288990 -0.000553733 23 1 0.000344460 -0.000230714 -0.000313496 ------------------------------------------------------------------- Cartesian Forces: Max 0.021559206 RMS 0.007184353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009361695 RMS 0.001880854 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 --- 0.00191 0.00555 0.00978 0.00985 0.01158 Eigenvalues --- 0.01254 0.01404 0.01434 0.02241 0.02469 Eigenvalues --- 0.02553 0.02774 0.02941 0.03291 0.03294 Eigenvalues --- 0.03679 0.03752 0.04021 0.04056 0.04271 Eigenvalues --- 0.04455 0.04899 0.04907 0.05131 0.05791 Eigenvalues --- 0.05954 0.06851 0.07364 0.07486 0.07733 Eigenvalues --- 0.08029 0.08678 0.09467 0.10440 0.11369 Eigenvalues --- 0.12890 0.14914 0.15541 0.20172 0.22922 Eigenvalues --- 0.24992 0.24996 0.25473 0.25543 0.26501 Eigenvalues --- 0.26678 0.27771 0.30033 0.30864 0.31042 Eigenvalues --- 0.31046 0.31328 0.31329 0.31690 0.33316 Eigenvalues --- 0.33652 0.33787 0.34370 0.39735 0.43100 Eigenvalues --- 0.44542 0.94897 0.94900 Eigenvectors required to have negative eigenvalues: D97 D100 D96 D98 D99 1 -0.29403 -0.28657 -0.27882 -0.27846 -0.27745 D85 D82 D83 D84 D81 1 0.25980 0.25863 0.25524 0.25105 0.24804 RFO step: Lambda0=2.484229662D-03 Lambda=-1.11042709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02705504 RMS(Int)= 0.00866232 Iteration 2 RMS(Cart)= 0.00308038 RMS(Int)= 0.00102697 Iteration 3 RMS(Cart)= 0.00004277 RMS(Int)= 0.00102598 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00102598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67741 0.00936 0.00000 -0.01687 -0.01603 2.66137 R2 2.07949 0.00208 0.00000 0.00038 0.00002 2.07951 R3 2.81095 0.00639 0.00000 -0.00702 -0.00709 2.80387 R4 3.96854 -0.00896 0.00000 -0.03395 -0.03390 3.93464 R5 4.62213 -0.00617 0.00000 -0.03400 -0.03389 4.58825 R6 2.68461 0.00693 0.00000 -0.01452 -0.01354 2.67107 R7 2.08133 0.00143 0.00000 0.00086 0.00045 2.08177 R8 2.81198 0.00665 0.00000 -0.00748 -0.00751 2.80447 R9 3.97076 -0.00874 0.00000 -0.03585 -0.03572 3.93504 R10 4.62588 -0.00578 0.00000 -0.03807 -0.03791 4.58797 R11 2.57966 0.00816 0.00000 -0.00505 -0.00490 2.57476 R12 2.07346 0.00196 0.00000 -0.00066 -0.00066 2.07279 R13 5.31966 -0.00514 0.00000 -0.15696 -0.15867 5.16100 R14 2.07022 0.00320 0.00000 -0.00083 -0.00083 2.06939 R15 5.30729 -0.00431 0.00000 -0.14811 -0.14946 5.15783 R16 4.74296 -0.00329 0.00000 -0.00914 -0.00824 4.73473 R17 4.74193 -0.00342 0.00000 -0.00615 -0.00495 4.73698 R18 2.11934 0.00094 0.00000 -0.00117 -0.00117 2.11816 R19 2.12809 -0.00066 0.00000 0.00032 0.00032 2.12841 R20 2.87606 0.00289 0.00000 -0.00379 -0.00296 2.87310 R21 5.11278 -0.00319 0.00000 0.01482 0.01459 5.12737 R22 2.12769 -0.00052 0.00000 0.00030 0.00030 2.12799 R23 2.11961 0.00066 0.00000 -0.00069 -0.00069 2.11893 R24 5.11118 -0.00341 0.00000 0.02179 0.02157 5.13276 R25 2.65732 0.00193 0.00000 0.00002 -0.00005 2.65727 R26 2.65756 0.00187 0.00000 -0.00009 -0.00017 2.65738 R27 2.80997 0.00075 0.00000 -0.00106 -0.00103 2.80894 R28 2.30725 0.00118 0.00000 -0.00075 -0.00075 2.30650 R29 2.80936 0.00092 0.00000 -0.00102 -0.00100 2.80836 R30 2.30725 0.00114 0.00000 -0.00070 -0.00070 2.30654 R31 2.72420 0.00514 0.00000 -0.01244 -0.01332 2.71088 R32 2.06600 0.00366 0.00000 -0.00072 0.00012 2.06612 R33 2.06697 0.00368 0.00000 -0.00099 -0.00033 2.06663 A1 2.06380 -0.00036 0.00000 0.00945 0.00949 2.07329 A2 2.04254 -0.00069 0.00000 0.01484 0.01486 2.05740 A3 2.28153 0.00003 0.00000 -0.05179 -0.05206 2.22948 A4 2.02959 0.00071 0.00000 -0.01230 -0.01256 2.01703 A5 1.44788 0.00106 0.00000 0.00809 0.00866 1.45654 A6 1.46964 -0.00015 0.00000 0.01804 0.01809 1.48772 A7 2.06850 -0.00087 0.00000 0.00900 0.00907 2.07757 A8 2.04031 -0.00020 0.00000 0.01462 0.01466 2.05497 A9 2.28388 0.00030 0.00000 -0.05593 -0.05630 2.22757 A10 2.02772 0.00069 0.00000 -0.01265 -0.01298 2.01474 A11 1.44693 0.00114 0.00000 0.00759 0.00832 1.45526 A12 1.46617 -0.00043 0.00000 0.02462 0.02473 1.49090 A13 2.04155 -0.00060 0.00000 0.00522 0.00489 2.04644 A14 2.08725 0.00098 0.00000 0.01696 0.01838 2.10563 A15 2.14338 -0.00036 0.00000 -0.02404 -0.02521 2.11817 A16 1.58209 -0.00022 0.00000 0.00161 0.00161 1.58370 A17 2.14982 0.00124 0.00000 -0.03399 -0.03506 2.11476 A18 2.04045 -0.00060 0.00000 0.00526 0.00501 2.04547 A19 2.08524 0.00099 0.00000 0.01842 0.01983 2.10507 A20 2.14876 -0.00041 0.00000 -0.02727 -0.02880 2.11996 A21 1.58670 -0.00032 0.00000 -0.00222 -0.00243 1.58427 A22 2.15164 0.00130 0.00000 -0.03629 -0.03759 2.11406 A23 1.91394 -0.00119 0.00000 0.00624 0.00625 1.92020 A24 1.89108 0.00128 0.00000 -0.02678 -0.02556 1.86552 A25 1.96206 0.00073 0.00000 0.00248 0.00232 1.96438 A26 1.85756 -0.00078 0.00000 0.04227 0.04437 1.90193 A27 1.91956 -0.00026 0.00000 0.01813 0.01808 1.93763 A28 1.35438 0.00121 0.00000 0.04207 0.04227 1.39665 A29 1.91651 0.00015 0.00000 -0.04090 -0.04531 1.87120 A30 2.74005 -0.00040 0.00000 -0.01203 -0.01853 2.72152 A31 1.55639 0.00011 0.00000 0.00031 0.00019 1.55658 A32 1.95770 0.00112 0.00000 0.00330 0.00296 1.96065 A33 1.89071 0.00107 0.00000 -0.02927 -0.02747 1.86324 A34 1.91743 -0.00117 0.00000 0.00551 0.00553 1.92295 A35 1.91664 0.00011 0.00000 -0.04405 -0.04949 1.86715 A36 1.92156 -0.00056 0.00000 0.01907 0.01907 1.94063 A37 1.55550 0.00031 0.00000 -0.00189 -0.00211 1.55339 A38 1.85684 -0.00064 0.00000 0.04669 0.04923 1.90607 A39 2.74043 -0.00049 0.00000 -0.01285 -0.02093 2.71950 A40 1.35495 0.00104 0.00000 0.04761 0.04788 1.40283 A41 1.88565 0.00178 0.00000 -0.00068 -0.00090 1.88475 A42 1.91433 -0.00098 0.00000 -0.00151 -0.00160 1.91273 A43 2.02098 0.00108 0.00000 0.00001 -0.00003 2.02095 A44 2.34766 -0.00009 0.00000 0.00188 0.00184 2.34950 A45 1.91401 -0.00091 0.00000 -0.00163 -0.00171 1.91230 A46 2.02109 0.00103 0.00000 0.00007 0.00008 2.02117 A47 2.34799 -0.00011 0.00000 0.00171 0.00172 2.34971 A48 1.77940 -0.00077 0.00000 0.00918 0.00922 1.78863 A49 1.86210 0.00168 0.00000 0.00551 0.00559 1.86769 A50 0.83369 0.00219 0.00000 0.01796 0.01798 0.85166 A51 0.93074 0.00326 0.00000 0.01488 0.01484 0.94559 A52 1.48378 -0.00214 0.00000 -0.01195 -0.01199 1.47178 A53 1.55483 0.00054 0.00000 0.00173 0.00187 1.55671 A54 2.16393 0.00223 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-0.04511 -2.08432 D66 -0.00030 0.00003 0.00000 -0.00411 -0.00417 -0.00447 D67 1.33463 0.00132 0.00000 0.04412 0.04452 1.37916 D68 -2.10407 -0.00210 0.00000 0.05687 0.05629 -2.04778 D69 -0.00068 0.00006 0.00000 -0.00815 -0.00803 -0.00871 D70 2.03823 -0.00098 0.00000 0.03380 0.03291 2.07114 D71 -2.91002 0.00031 0.00000 0.08204 0.08160 -2.82842 D72 0.80572 -0.00245 0.00000 -0.02428 -0.02444 0.78128 D73 2.90911 -0.00029 0.00000 -0.08930 -0.08876 2.82035 D74 -1.33517 -0.00133 0.00000 -0.04735 -0.04782 -1.38299 D75 -0.00023 -0.00004 0.00000 0.00089 0.00088 0.00064 D76 2.80543 0.00024 0.00000 -0.01353 -0.01372 2.79171 D77 1.72477 -0.00074 0.00000 -0.03058 -0.03062 1.69414 D78 2.35753 0.00020 0.00000 -0.02306 -0.02344 2.33409 D79 -1.93124 0.00048 0.00000 -0.01610 -0.01624 -1.94748 D80 0.23424 -0.00016 0.00000 -0.02722 -0.02737 0.20686 D81 1.00954 -0.00049 0.00000 -0.21824 -0.21718 0.79236 D82 -0.07113 -0.00147 0.00000 -0.23530 -0.23408 -0.30521 D83 0.56164 -0.00053 0.00000 -0.22777 -0.22690 0.33474 D84 2.55605 -0.00024 0.00000 -0.22081 -0.21970 2.33635 D85 -1.56166 -0.00089 0.00000 -0.23194 -0.23083 -1.79249 D86 -1.54608 -0.00017 0.00000 0.00090 0.00087 -1.54521 D87 -2.62674 -0.00115 0.00000 -0.01615 -0.01603 -2.64277 D88 -1.99398 -0.00022 0.00000 -0.00863 -0.00885 -2.00283 D89 0.00044 0.00007 0.00000 -0.00167 -0.00165 -0.00121 D90 2.16591 -0.00058 0.00000 -0.01279 -0.01278 2.15313 D91 1.53948 0.00106 0.00000 0.00152 0.00152 1.54100 D92 2.62246 0.00127 0.00000 0.02049 0.02032 2.64279 D93 1.99601 0.00057 0.00000 0.00189 0.00216 1.99817 D94 0.00044 0.00007 0.00000 -0.00167 -0.00165 -0.00121 D95 -2.16668 0.00099 0.00000 0.00981 0.00976 -2.15691 D96 -1.01430 0.00097 0.00000 0.24602 0.24463 -0.76967 D97 0.06868 0.00118 0.00000 0.26499 0.26343 0.33211 D98 -0.55777 0.00048 0.00000 0.24639 0.24527 -0.31250 D99 -2.55334 -0.00002 0.00000 0.24283 0.24146 -2.31189 D100 1.56273 0.00090 0.00000 0.25431 0.25287 1.81560 D101 -2.80982 0.00031 0.00000 0.01685 0.01704 -2.79278 D102 -1.72683 0.00052 0.00000 0.03581 0.03584 -1.69099 D103 -2.35328 -0.00018 0.00000 0.01722 0.01767 -2.33560 D104 1.93433 -0.00068 0.00000 0.01366 0.01386 1.94819 D105 -0.23278 0.00024 0.00000 0.02514 0.02527 -0.20751 D106 -0.02635 -0.00061 0.00000 0.02059 0.02052 -0.00583 D107 3.13419 -0.00106 0.00000 0.00376 0.00371 3.13789 D108 0.02560 0.00061 0.00000 -0.01898 -0.01892 0.00668 D109 -3.12892 0.00093 0.00000 -0.00936 -0.00930 -3.13823 D110 -1.93035 -0.00123 0.00000 -0.02463 -0.02480 -1.95515 D111 -1.51176 0.00043 0.00000 -0.01226 -0.01234 -1.52410 D112 -2.33989 -0.00169 0.00000 -0.02727 -0.02704 -2.36692 D113 -1.87460 -0.00018 0.00000 -0.01715 -0.01742 -1.89202 D114 0.01687 0.00035 0.00000 -0.01420 -0.01417 0.00270 D115 2.56357 -0.00092 0.00000 -0.02740 -0.02729 2.53628 D116 1.18733 -0.00065 0.00000 -0.00342 -0.00357 1.18375 D117 1.60592 0.00101 0.00000 0.00895 0.00889 1.61481 D118 0.77779 -0.00111 0.00000 -0.00606 -0.00581 0.77198 D119 1.24308 0.00040 0.00000 0.00406 0.00380 1.24688 D120 3.13455 0.00094 0.00000 0.00701 0.00705 -3.14158 D121 -0.60193 -0.00034 0.00000 -0.00619 -0.00606 -0.60800 D122 1.93421 0.00120 0.00000 0.01885 0.01901 1.95322 D123 1.51777 -0.00096 0.00000 0.00594 0.00595 1.52372 D124 2.34368 0.00178 0.00000 0.02041 0.02027 2.36395 D125 1.87410 0.00009 0.00000 0.01756 0.01778 1.89189 D126 -0.01493 -0.00035 0.00000 0.00998 0.00996 -0.00497 D127 -2.56056 0.00084 0.00000 0.02230 0.02223 -2.53833 D128 -1.19104 0.00079 0.00000 0.00673 0.00687 -1.18417 D129 -1.60748 -0.00137 0.00000 -0.00618 -0.00619 -1.61368 D130 -0.78158 0.00137 0.00000 0.00829 0.00813 -0.77344 D131 -1.25115 -0.00033 0.00000 0.00544 0.00564 -1.24551 D132 -3.14018 -0.00076 0.00000 -0.00214 -0.00218 3.14082 D133 0.59737 0.00042 0.00000 0.01018 0.01009 0.60746 D134 -0.00277 -0.00012 0.00000 0.00444 0.00450 0.00174 D135 0.41371 0.00203 0.00000 0.02556 0.02574 0.43945 D136 0.01822 -0.00017 0.00000 -0.00395 -0.00385 0.01437 D137 -0.51706 -0.00137 0.00000 0.01141 0.01163 -0.50543 D138 1.88773 -0.00012 0.00000 0.01588 0.01605 1.90378 D139 -1.88126 -0.00102 0.00000 0.00862 0.00885 -1.87241 D140 -0.41620 -0.00208 0.00000 -0.02100 -0.02111 -0.43731 D141 0.00028 0.00008 0.00000 0.00012 0.00012 0.00040 D142 -0.39521 -0.00213 0.00000 -0.02939 -0.02947 -0.42468 D143 -0.93049 -0.00333 0.00000 -0.01403 -0.01399 -0.94448 D144 1.47430 -0.00208 0.00000 -0.00956 -0.00957 1.46473 D145 -2.29469 -0.00297 0.00000 -0.01682 -0.01677 -2.31146 D146 -0.02643 0.00002 0.00000 0.01750 0.01747 -0.00897 D147 0.39004 0.00218 0.00000 0.03862 0.03870 0.42874 D148 -0.00545 -0.00002 0.00000 0.00911 0.00911 0.00366 D149 -0.54072 -0.00122 0.00000 0.02447 0.02459 -0.51613 D150 1.86407 0.00003 0.00000 0.02894 0.02901 1.89308 D151 -1.90492 -0.00087 0.00000 0.02168 0.02181 -1.88311 D152 0.51404 0.00121 0.00000 -0.00603 -0.00620 0.50785 D153 0.93052 0.00337 0.00000 0.01509 0.01504 0.94556 D154 0.53503 0.00116 0.00000 -0.01443 -0.01455 0.52048 D155 -0.00025 -0.00004 0.00000 0.00094 0.00093 0.00068 D156 2.40454 0.00121 0.00000 0.00540 0.00535 2.40989 D157 -1.36445 0.00031 0.00000 -0.00185 -0.00185 -1.36630 D158 -1.89164 0.00000 0.00000 -0.00896 -0.00906 -1.90070 D159 -1.47516 0.00215 0.00000 0.01216 0.01217 -1.46299 D160 -1.87066 -0.00005 0.00000 -0.01735 -0.01742 -1.88807 D161 -2.40593 -0.00125 0.00000 -0.00198 -0.00194 -2.40787 D162 -0.00114 0.00000 0.00000 0.00248 0.00248 0.00134 D163 2.51305 -0.00090 0.00000 -0.00478 -0.00472 2.50833 D164 1.87741 0.00080 0.00000 -0.00114 -0.00131 1.87610 D165 2.29389 0.00296 0.00000 0.01998 0.01993 2.31382 D166 1.89840 0.00076 0.00000 -0.00954 -0.00966 1.88873 D167 1.36312 -0.00044 0.00000 0.00583 0.00581 1.36894 D168 -2.51527 0.00081 0.00000 0.01029 0.01023 -2.50504 D169 -0.00108 -0.00009 0.00000 0.00304 0.00303 0.00196 Item Value Threshold Converged? Maximum Force 0.009362 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.162599 0.001800 NO RMS Displacement 0.029112 0.001200 NO Predicted change in Energy=-2.051991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276329 -1.325597 0.243585 2 6 0 1.277945 1.327823 0.239471 3 6 0 0.932933 0.680801 1.447868 4 6 0 0.931663 -0.681703 1.447754 5 1 0 1.144783 -2.415582 0.168934 6 1 0 1.148192 2.418982 0.161249 7 1 0 0.527087 1.251973 2.291780 8 1 0 0.525874 -1.252998 2.289267 9 6 0 2.394807 -0.759737 -0.550328 10 1 0 2.366012 -1.163282 -1.595652 11 1 0 3.349521 -1.093946 -0.054955 12 6 0 2.397471 0.760640 -0.552616 13 1 0 3.349998 1.088585 -0.049413 14 1 0 2.374785 1.164410 -1.598438 15 8 0 -2.177671 -0.000659 0.217516 16 6 0 -1.483535 1.137068 -0.230882 17 6 0 -1.483234 -1.138040 -0.231477 18 6 0 -0.281544 0.717384 -0.998051 19 8 0 -1.970316 2.212576 0.079054 20 6 0 -0.281097 -0.717153 -0.997163 21 8 0 -1.969364 -2.213972 0.078103 22 1 0 0.047183 1.314018 -1.853251 23 1 0 0.050050 -1.313541 -1.851949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.653424 0.000000 3 C 2.365132 1.413469 0.000000 4 C 1.408339 2.370244 1.362505 0.000000 5 H 1.100429 3.746437 3.356805 2.164980 0.000000 6 H 3.747675 1.101627 2.173246 3.363960 4.834571 7 H 3.376438 2.186667 1.096876 2.148294 4.282404 8 H 2.180199 3.380519 2.147842 1.095074 2.496089 9 C 1.483742 2.495811 2.864440 2.477744 2.195842 10 H 2.143956 3.279813 3.836323 3.398764 2.484636 11 H 2.107347 3.200481 3.353819 2.876477 2.580255 12 C 2.498656 1.484061 2.480561 2.868873 3.489735 13 H 3.195971 2.105729 2.872341 3.350191 4.146063 14 H 3.286303 2.146549 3.404820 3.843179 4.177661 15 O 3.699495 3.702247 3.413797 3.412516 4.107666 16 C 3.729167 2.807738 2.977533 3.458168 4.437255 17 C 2.806430 3.731807 3.459226 2.976539 2.949392 18 C 2.853489 2.082331 2.731083 3.067780 3.634795 19 O 4.804835 3.370418 3.556520 4.321072 5.579584 20 C 2.082123 2.853385 3.066973 2.729407 2.505510 21 O 3.369142 4.807845 4.321955 3.555243 3.121988 22 H 3.588187 2.427850 3.476047 3.957504 4.382222 23 H 2.427997 3.585885 3.955461 3.473399 2.548902 6 7 8 9 10 6 H 0.000000 7 H 2.507358 0.000000 8 H 4.289426 2.504973 0.000000 9 C 3.487785 3.951321 3.435042 0.000000 10 H 4.171618 4.932264 4.299622 1.120884 0.000000 11 H 4.151296 4.356218 3.673371 1.126308 1.829165 12 C 2.195540 3.439526 3.953974 1.520381 2.188696 13 H 2.581140 3.671064 4.350645 2.140000 2.903445 14 H 2.484951 4.307604 4.937265 2.191181 2.327710 15 O 4.113294 3.631443 3.629003 4.698228 5.028352 16 C 2.953482 3.227945 4.012642 4.329140 4.687560 17 C 4.441963 4.015019 3.225505 3.909473 4.083907 18 C 2.506702 3.429673 3.916731 3.089530 3.302057 19 O 3.126411 3.472166 4.808971 5.318370 5.744979 20 C 3.635949 3.917623 3.426216 2.713289 2.750346 21 O 5.584830 4.810968 3.469716 4.642813 4.764545 22 H 2.547818 4.173181 4.896853 3.392552 3.402990 23 H 4.380708 4.896930 4.168902 2.738394 2.334940 11 12 13 14 15 11 H 0.000000 12 C 2.143259 0.000000 13 H 2.182539 1.126086 0.000000 14 H 2.903897 1.121288 1.832012 0.000000 15 O 5.640866 4.701553 5.640287 5.037850 0.000000 16 C 5.326050 3.912470 4.837182 4.093604 1.406168 17 C 4.836178 4.332203 5.324579 4.696186 1.406227 18 C 4.165931 2.716138 3.771711 2.759780 2.363998 19 O 6.265118 4.645932 5.439264 4.774153 2.227235 20 C 3.769763 3.091313 4.164585 3.309912 2.363431 21 O 5.437159 5.321219 6.262489 5.752902 2.227461 22 H 4.465154 2.742578 3.770045 2.346284 3.311559 23 H 3.763498 3.391294 4.461951 3.407184 3.311961 16 17 18 19 20 16 C 0.000000 17 C 2.275108 0.000000 18 C 1.486427 2.339720 0.000000 19 O 1.220546 3.400045 2.499540 0.000000 20 C 2.339055 1.486121 1.434537 3.548945 0.000000 21 O 3.400143 1.220570 3.549604 4.426548 2.499382 22 H 2.237519 3.314349 1.093344 2.934537 2.228521 23 H 3.314397 2.237786 2.227948 4.499350 1.093616 21 22 23 21 O 0.000000 22 H 4.499255 0.000000 23 H 2.934946 2.627561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274880 -1.326619 0.245121 2 6 0 1.278522 1.326801 0.242560 3 6 0 0.932701 0.679336 1.450488 4 6 0 0.930391 -0.683167 1.449577 5 1 0 1.142521 -2.416460 0.169798 6 1 0 1.149622 2.418103 0.164942 7 1 0 0.527072 1.250324 2.294629 8 1 0 0.523948 -1.254644 2.290650 9 6 0 2.393996 -0.761149 -0.548171 10 1 0 2.365164 -1.164061 -1.593738 11 1 0 3.348325 -1.096377 -0.052745 12 6 0 2.397820 0.759227 -0.549569 13 1 0 3.350467 1.086150 -0.045926 14 1 0 2.375715 1.163625 -1.595160 15 8 0 -2.178102 0.000970 0.218929 16 6 0 -1.482981 1.138429 -0.228623 17 6 0 -1.484416 -1.136678 -0.230549 18 6 0 -0.281111 0.718276 -0.995724 19 8 0 -1.969021 2.214127 0.081816 20 6 0 -0.281758 -0.716261 -0.995676 21 8 0 -1.971448 -2.212419 0.078276 22 1 0 0.048294 1.315159 -1.850490 23 1 0 0.049155 -1.312402 -1.850724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677470 0.8475986 0.6483999 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 468.4737075753 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.543840126214E-01 A.U. after 14 cycles Convg = 0.9253D-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 -0.020358896 -0.009377889 -0.026130483 2 6 -0.021780926 0.007342736 -0.022184205 3 6 -0.007152028 0.007787254 0.008333085 4 6 -0.007611765 -0.003886274 0.011229542 5 1 -0.001514172 -0.002782692 -0.000490819 6 1 -0.001656722 0.001692230 0.000138597 7 1 0.000709376 0.002672802 0.002244926 8 1 0.000131782 -0.003096008 0.003524001 9 6 0.005690174 0.000881660 -0.002976730 10 1 0.001778510 0.000421608 0.000381045 11 1 0.001332166 -0.003466870 -0.003688073 12 6 0.005051534 -0.001517875 -0.001590045 13 1 0.001641285 0.003902015 -0.003972427 14 1 0.001743457 -0.000671888 0.000926661 15 8 -0.000013389 -0.000024594 0.000513550 16 6 -0.001425695 0.002661440 0.000226086 17 6 -0.001412117 -0.002586924 0.000391438 18 6 0.022782024 0.013750929 0.017751222 19 8 -0.000374533 0.001907575 0.000154271 20 6 0.022793382 -0.013787400 0.017101595 21 8 -0.000386493 -0.001830265 0.000107383 22 1 0.000069870 0.001251258 -0.001067042 23 1 -0.000036823 -0.001242828 -0.000923578 ------------------------------------------------------------------- Cartesian Forces: Max 0.026130483 RMS 0.008370052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015302055 RMS 0.002555628 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 --- 0.00306 0.00580 0.00980 0.00986 0.01171 Eigenvalues --- 0.01378 0.01472 0.01518 0.02352 0.02537 Eigenvalues --- 0.02580 0.02779 0.02931 0.03323 0.03336 Eigenvalues --- 0.03655 0.03726 0.03854 0.04059 0.04183 Eigenvalues --- 0.04473 0.04822 0.04913 0.05114 0.05796 Eigenvalues --- 0.05941 0.06668 0.07243 0.07387 0.07685 Eigenvalues --- 0.07707 0.07951 0.09484 0.09568 0.11635 Eigenvalues --- 0.12888 0.14967 0.15585 0.20338 0.22973 Eigenvalues --- 0.25000 0.25000 0.25437 0.25600 0.26594 Eigenvalues --- 0.26625 0.27668 0.29915 0.30820 0.31043 Eigenvalues --- 0.31045 0.31329 0.31332 0.31691 0.33328 Eigenvalues --- 0.33636 0.33787 0.34458 0.39651 0.43101 Eigenvalues --- 0.44554 0.94897 0.94900 Eigenvectors required to have negative eigenvalues: D97 D100 D98 D96 D99 1 0.30852 0.30398 0.29473 0.29267 0.29054 D85 D82 D83 D84 D81 1 -0.26596 -0.26508 -0.25917 -0.25433 -0.25165 RFO step: Lambda0=3.462259422D-03 Lambda=-1.29747898D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02302361 RMS(Int)= 0.02947281 Iteration 2 RMS(Cart)= 0.00993889 RMS(Int)= 0.00252370 Iteration 3 RMS(Cart)= 0.00043024 RMS(Int)= 0.00229906 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00229906 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00229906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66137 0.01425 0.00000 0.01338 0.01410 2.67548 R2 2.07951 0.00210 0.00000 0.00147 0.00086 2.08037 R3 2.80387 0.00955 0.00000 0.00401 0.00407 2.80793 R4 3.93464 -0.00921 0.00000 -0.01446 -0.01473 3.91991 R5 4.58825 -0.00642 0.00000 -0.01328 -0.01349 4.57475 R6 2.67107 0.01092 0.00000 0.00860 0.00971 2.68078 R7 2.08177 0.00142 0.00000 -0.00037 -0.00126 2.08051 R8 2.80447 0.01015 0.00000 0.00375 0.00398 2.80845 R9 3.93504 -0.00902 0.00000 -0.00750 -0.00760 3.92744 R10 4.58797 -0.00596 0.00000 -0.00482 -0.00500 4.58297 R11 2.57476 0.01530 0.00000 0.00146 0.00124 2.57600 R12 2.07279 0.00286 0.00000 0.00196 0.00196 2.07475 R13 5.16100 -0.00228 0.00000 0.05675 0.05451 5.21551 R14 2.06939 0.00427 0.00000 0.00507 0.00507 2.07446 R15 5.15783 -0.00130 0.00000 0.04437 0.04243 5.20026 R16 4.73473 -0.00285 0.00000 -0.01305 -0.01164 4.72308 R17 4.73698 -0.00314 0.00000 -0.01093 -0.00888 4.72810 R18 2.11816 -0.00055 0.00000 0.00744 0.00744 2.12561 R19 2.12841 0.00054 0.00000 -0.00560 -0.00560 2.12281 R20 2.87310 0.00920 0.00000 -0.01745 -0.01523 2.85787 R21 5.12737 -0.00161 0.00000 -0.06720 -0.06743 5.05994 R22 2.12799 0.00075 0.00000 -0.00537 -0.00537 2.12262 R23 2.11893 -0.00114 0.00000 0.00748 0.00748 2.12641 R24 5.13276 -0.00180 0.00000 -0.07811 -0.07809 5.05467 R25 2.65727 0.00363 0.00000 -0.00072 -0.00099 2.65628 R26 2.65738 0.00365 0.00000 -0.00102 -0.00132 2.65607 R27 2.80894 0.00180 0.00000 -0.00063 -0.00051 2.80843 R28 2.30650 0.00187 0.00000 0.00057 0.00057 2.30707 R29 2.80836 0.00190 0.00000 0.00002 0.00009 2.80845 R30 2.30654 0.00179 0.00000 0.00054 0.00054 2.30708 R31 2.71088 0.01186 0.00000 0.00490 0.00325 2.71413 R32 2.06612 0.00453 0.00000 0.00041 0.00225 2.06837 R33 2.06663 0.00476 0.00000 0.00011 0.00154 2.06818 A1 2.07329 -0.00049 0.00000 -0.00542 -0.00563 2.06766 A2 2.05740 -0.00158 0.00000 -0.00360 -0.00355 2.05385 A3 2.22948 0.00047 0.00000 0.02542 0.02481 2.25429 A4 2.01703 0.00155 0.00000 0.01050 0.01057 2.02759 A5 1.45654 0.00133 0.00000 -0.00331 -0.00237 1.45417 A6 1.48772 -0.00016 0.00000 -0.02173 -0.02159 1.46614 A7 2.07757 -0.00098 0.00000 -0.00890 -0.00915 2.06842 A8 2.05497 -0.00094 0.00000 -0.00016 -0.00014 2.05484 A9 2.22757 0.00087 0.00000 0.02936 0.02859 2.25616 A10 2.01474 0.00132 0.00000 0.01308 0.01312 2.02786 A11 1.45526 0.00134 0.00000 -0.00180 -0.00052 1.45474 A12 1.49090 -0.00054 0.00000 -0.03130 -0.03104 1.45986 A13 2.04644 -0.00065 0.00000 -0.00260 -0.00227 2.04417 A14 2.10563 0.00046 0.00000 -0.00862 -0.00823 2.09740 A15 2.11817 0.00009 0.00000 0.01560 0.01455 2.13272 A16 1.58370 -0.00030 0.00000 -0.00287 -0.00292 1.58078 A17 2.11476 0.00141 0.00000 0.03877 0.03828 2.15305 A18 2.04547 -0.00070 0.00000 0.00040 0.00059 2.04605 A19 2.10507 0.00042 0.00000 -0.00898 -0.00859 2.09648 A20 2.11996 0.00016 0.00000 0.01439 0.01316 2.13313 A21 1.58427 -0.00036 0.00000 0.00328 0.00306 1.58734 A22 2.11406 0.00150 0.00000 0.03898 0.03847 2.15253 A23 1.92020 -0.00137 0.00000 -0.01627 -0.01681 1.90339 A24 1.86552 0.00116 0.00000 0.04390 0.04394 1.90945 A25 1.96438 0.00117 0.00000 0.00299 0.00312 1.96749 A26 1.90193 -0.00124 0.00000 -0.07210 -0.06702 1.83491 A27 1.93763 -0.00039 0.00000 -0.03873 -0.03886 1.89877 A28 1.39665 0.00175 0.00000 -0.06215 -0.06177 1.33487 A29 1.87120 0.00070 0.00000 0.08288 0.07349 1.94469 A30 2.72152 -0.00104 0.00000 0.03510 0.01754 2.73906 A31 1.55658 0.00014 0.00000 -0.00169 -0.00183 1.55475 A32 1.96065 0.00148 0.00000 0.00504 0.00470 1.96535 A33 1.86324 0.00099 0.00000 0.04488 0.04557 1.90881 A34 1.92295 -0.00121 0.00000 -0.01675 -0.01726 1.90569 A35 1.86715 0.00070 0.00000 0.09193 0.08042 1.94757 A36 1.94063 -0.00077 0.00000 -0.04159 -0.04149 1.89914 A37 1.55339 0.00036 0.00000 0.00559 0.00503 1.55842 A38 1.90607 -0.00113 0.00000 -0.07994 -0.07392 1.83215 A39 2.71950 -0.00111 0.00000 0.04085 0.01712 2.73662 A40 1.40283 0.00160 0.00000 -0.07576 -0.07510 1.32773 A41 1.88475 0.00360 0.00000 -0.00072 -0.00107 1.88368 A42 1.91273 -0.00160 0.00000 0.00166 0.00174 1.91448 A43 2.02095 0.00144 0.00000 0.00108 0.00091 2.02186 A44 2.34950 0.00016 0.00000 -0.00269 -0.00285 2.34665 A45 1.91230 -0.00149 0.00000 0.00178 0.00181 1.91411 A46 2.02117 0.00135 0.00000 0.00105 0.00094 2.02211 A47 2.34971 0.00013 0.00000 -0.00276 -0.00286 2.34684 A48 1.78863 -0.00069 0.00000 -0.01230 -0.01237 1.77626 A49 1.86769 0.00227 0.00000 -0.00043 0.00014 1.86783 A50 0.85166 0.00267 0.00000 -0.00620 -0.00618 0.84548 A51 0.94559 0.00405 0.00000 0.00423 0.00440 0.94999 A52 1.47178 -0.00240 0.00000 -0.00291 -0.00306 1.46872 A53 1.55671 0.00067 0.00000 -0.00185 -0.00168 1.55503 A54 2.18233 0.00261 0.00000 -0.00690 -0.00697 2.17536 A55 0.86423 0.00310 0.00000 0.01393 0.01368 0.87791 A56 1.60167 -0.00092 0.00000 -0.01568 -0.01577 1.58590 A57 2.31632 0.00272 0.00000 0.00060 0.00056 2.31688 A58 1.38964 -0.00029 0.00000 0.00089 0.00077 1.39041 A59 2.35810 0.00178 0.00000 0.00173 0.00155 2.35965 A60 1.58631 -0.00030 0.00000 -0.00179 -0.00130 1.58502 A61 1.39289 -0.00047 0.00000 -0.00397 -0.00419 1.38870 A62 1.85696 -0.00013 0.00000 -0.00109 -0.00105 1.85592 A63 2.08605 0.00026 0.00000 -0.00521 -0.00537 2.08067 A64 2.14848 -0.00104 0.00000 0.01298 0.01305 2.16154 A65 1.78777 -0.00045 0.00000 -0.00961 -0.00974 1.77803 A66 1.86798 0.00227 0.00000 0.00252 0.00291 1.87089 A67 0.84869 0.00345 0.00000 -0.00246 -0.00243 0.84626 A68 0.94527 0.00425 0.00000 0.00427 0.00444 0.94971 A69 1.47222 -0.00239 0.00000 -0.00405 -0.00420 1.46802 A70 1.55850 -0.00001 0.00000 0.00144 0.00154 1.56004 A71 2.18057 0.00307 0.00000 -0.00524 -0.00528 2.17530 A72 0.86513 0.00313 0.00000 0.01253 0.01240 0.87753 A73 1.59937 -0.00079 0.00000 -0.01065 -0.01079 1.58858 A74 2.31630 0.00285 0.00000 0.00413 0.00413 2.32043 A75 1.39162 -0.00057 0.00000 -0.00312 -0.00321 1.38841 A76 2.35812 0.00182 0.00000 0.00199 0.00185 2.35998 A77 1.58690 -0.00021 0.00000 -0.00211 -0.00190 1.58500 A78 1.39137 -0.00045 0.00000 -0.00068 -0.00078 1.39058 A79 1.85801 -0.00039 0.00000 -0.00161 -0.00143 1.85658 A80 2.08656 0.00021 0.00000 -0.00565 -0.00579 2.08077 A81 2.14712 -0.00070 0.00000 0.01130 0.01127 2.15840 D1 -2.98959 -0.00013 0.00000 0.00154 0.00113 -2.98846 D2 -0.01601 -0.00088 0.00000 0.04111 0.04049 0.02448 D3 0.71092 0.00035 0.00000 -0.00457 -0.00482 0.70610 D4 -2.59868 -0.00041 0.00000 0.03500 0.03454 -2.56414 D5 -1.15490 0.00175 0.00000 0.01126 0.01157 -1.14333 D6 1.81868 0.00099 0.00000 0.05084 0.05093 1.86962 D7 -2.85068 -0.00009 0.00000 0.05581 0.05563 -2.79505 D8 1.36990 0.00146 0.00000 0.12534 0.12005 1.48995 D9 -0.67990 -0.00078 0.00000 -0.00474 -0.00428 -0.68418 D10 0.83211 0.00097 0.00000 0.05475 0.05480 0.88691 D11 -1.23049 0.00252 0.00000 0.12428 0.11923 -1.11127 D12 3.00289 0.00028 0.00000 -0.00580 -0.00511 2.99778 D13 -0.57125 -0.00018 0.00000 0.07104 0.07038 -0.50087 D14 -2.63385 0.00137 0.00000 0.14057 0.13481 -2.49905 D15 1.59953 -0.00087 0.00000 0.01049 0.01047 1.61000 D16 2.98813 0.00042 0.00000 -0.01022 -0.00960 2.97853 D17 0.01640 0.00109 0.00000 -0.04030 -0.03970 -0.02330 D18 -0.71393 -0.00029 0.00000 0.00152 0.00180 -0.71213 D19 2.59752 0.00038 0.00000 -0.02856 -0.02830 2.56923 D20 1.15277 -0.00132 0.00000 -0.02212 -0.02249 1.13028 D21 -1.81897 -0.00065 0.00000 -0.05221 -0.05258 -1.87155 D22 0.68035 0.00127 0.00000 -0.00682 -0.00715 0.67320 D23 -1.36106 -0.00100 0.00000 -0.14852 -0.14159 -1.50265 D24 2.85440 0.00043 0.00000 -0.06999 -0.06967 2.78473 D25 -3.00185 -0.00012 0.00000 -0.00230 -0.00295 -3.00480 D26 1.23992 -0.00239 0.00000 -0.14399 -0.13739 1.10253 D27 -0.82780 -0.00095 0.00000 -0.06546 -0.06547 -0.89327 D28 -1.59798 0.00090 0.00000 -0.02193 -0.02172 -1.61969 D29 2.64380 -0.00137 0.00000 -0.16362 -0.15616 2.48764 D30 0.57608 0.00007 0.00000 -0.08509 -0.08424 0.49184 D31 0.00161 -0.00008 0.00000 0.00497 0.00482 0.00643 D32 -2.97045 0.00066 0.00000 -0.03255 -0.03317 -3.00362 D33 -0.73810 0.00236 0.00000 0.02671 0.02609 -0.71201 D34 2.97205 -0.00071 0.00000 0.03276 0.03317 3.00521 D35 -0.00001 0.00003 0.00000 -0.00476 -0.00482 -0.00483 D36 2.23234 0.00173 0.00000 0.05451 0.05444 2.28678 D37 0.74013 -0.00231 0.00000 -0.02187 -0.02141 0.71872 D38 -2.23193 -0.00157 0.00000 -0.05939 -0.05939 -2.29132 D39 0.00042 0.00013 0.00000 -0.00013 -0.00014 0.00029 D40 -2.72473 0.00001 0.00000 -0.01771 -0.01771 -2.74245 D41 -1.60091 0.00075 0.00000 0.00126 0.00080 -1.60011 D42 1.85910 -0.00034 0.00000 -0.00053 -0.00048 1.85862 D43 -0.00080 -0.00024 0.00000 0.00024 0.00025 -0.00055 D44 -2.28863 -0.00099 0.00000 -0.01160 -0.01176 -2.30039 D45 1.32388 -0.00056 0.00000 -0.05422 -0.05435 1.26953 D46 2.44770 0.00017 0.00000 -0.03524 -0.03583 2.41187 D47 -0.37547 -0.00091 0.00000 -0.03703 -0.03711 -0.41258 D48 -2.23537 -0.00081 0.00000 -0.03627 -0.03638 -2.27176 D49 1.75999 -0.00157 0.00000 -0.04810 -0.04840 1.71159 D50 2.72514 -0.00030 0.00000 0.01205 0.01196 2.73710 D51 1.59875 -0.00064 0.00000 -0.00355 -0.00333 1.59541 D52 -1.86154 0.00005 0.00000 0.00184 0.00168 -1.85986 D53 -0.00080 -0.00024 0.00000 0.00024 0.00025 -0.00055 D54 2.28578 0.00061 0.00000 0.01377 0.01380 2.29958 D55 -1.32110 0.00036 0.00000 0.05200 0.05220 -1.26890 D56 -2.44750 0.00002 0.00000 0.03640 0.03690 -2.41059 D57 0.37540 0.00071 0.00000 0.04180 0.04192 0.41732 D58 2.23614 0.00042 0.00000 0.04019 0.04049 2.27663 D59 -1.76046 0.00127 0.00000 0.05373 0.05404 -1.70642 D60 -0.00135 0.00014 0.00000 0.01000 0.00983 0.00848 D61 2.03773 0.00259 0.00000 0.12374 0.12519 2.16291 D62 -2.16561 0.00121 0.00000 0.05973 0.05882 -2.10680 D63 -0.78199 0.00315 0.00000 -0.01580 -0.01548 -0.79747 D64 2.15979 -0.00108 0.00000 -0.03846 -0.03781 2.12198 D65 -2.08432 0.00137 0.00000 0.07528 0.07755 -2.00677 D66 -0.00447 -0.00001 0.00000 0.01127 0.01118 0.00671 D67 1.37916 0.00193 0.00000 -0.06426 -0.06312 1.31604 D68 -2.04778 -0.00238 0.00000 -0.09718 -0.09844 -2.14622 D69 -0.00871 0.00007 0.00000 0.01655 0.01692 0.00821 D70 2.07114 -0.00131 0.00000 -0.04745 -0.04945 2.02169 D71 -2.82842 0.00063 0.00000 -0.12298 -0.12375 -2.95217 D72 0.78128 -0.00305 0.00000 0.02556 0.02506 0.80634 D73 2.82035 -0.00060 0.00000 0.13930 0.14042 2.96077 D74 -1.38299 -0.00198 0.00000 0.07529 0.07405 -1.30894 D75 0.00064 -0.00004 0.00000 -0.00024 -0.00025 0.00039 D76 2.79171 0.00037 0.00000 0.03089 0.03072 2.82243 D77 1.69414 -0.00068 0.00000 0.04146 0.04120 1.73535 D78 2.33409 0.00062 0.00000 0.03815 0.03750 2.37159 D79 -1.94748 0.00067 0.00000 0.03435 0.03413 -1.91335 D80 0.20686 0.00004 0.00000 0.04639 0.04612 0.25299 D81 0.79236 0.00029 0.00000 0.33640 0.33822 1.13058 D82 -0.30521 -0.00076 0.00000 0.34697 0.34870 0.04349 D83 0.33474 0.00054 0.00000 0.34366 0.34500 0.67974 D84 2.33635 0.00059 0.00000 0.33985 0.34163 2.67798 D85 -1.79249 -0.00004 0.00000 0.35190 0.35363 -1.43887 D86 -1.54521 -0.00020 0.00000 -0.00298 -0.00293 -1.54814 D87 -2.64277 -0.00126 0.00000 0.00759 0.00755 -2.63522 D88 -2.00283 0.00004 0.00000 0.00429 0.00385 -1.99898 D89 -0.00121 0.00009 0.00000 0.00048 0.00048 -0.00073 D90 2.15313 -0.00054 0.00000 0.01252 0.01248 2.16561 D91 1.54100 0.00127 0.00000 -0.00036 -0.00050 1.54050 D92 2.64279 0.00136 0.00000 -0.01659 -0.01655 2.62623 D93 1.99817 0.00042 0.00000 -0.00232 -0.00179 1.99638 D94 -0.00121 0.00009 0.00000 0.00048 0.00048 -0.00074 D95 -2.15691 0.00104 0.00000 -0.01354 -0.01357 -2.17048 D96 -0.76967 0.00017 0.00000 -0.38983 -0.39208 -1.16175 D97 0.33211 0.00026 0.00000 -0.40606 -0.40813 -0.07602 D98 -0.31250 -0.00068 0.00000 -0.39179 -0.39337 -0.70587 D99 -2.31189 -0.00101 0.00000 -0.38900 -0.39110 -2.70299 D100 1.81560 -0.00005 0.00000 -0.40302 -0.40515 1.41045 D101 -2.79278 0.00028 0.00000 -0.03722 -0.03715 -2.82993 D102 -1.69099 0.00037 0.00000 -0.05345 -0.05320 -1.74420 D103 -2.33560 -0.00057 0.00000 -0.03918 -0.03844 -2.37405 D104 1.94819 -0.00090 0.00000 -0.03639 -0.03617 1.91202 D105 -0.20751 0.00005 0.00000 -0.05041 -0.05022 -0.25773 D106 -0.00583 -0.00114 0.00000 0.00252 0.00230 -0.00352 D107 3.13789 -0.00135 0.00000 -0.01783 -0.01816 3.11973 D108 0.00668 0.00110 0.00000 -0.00271 -0.00253 0.00416 D109 -3.13823 0.00129 0.00000 0.01471 0.01499 -3.12324 D110 -1.95515 -0.00144 0.00000 0.00455 0.00402 -1.95113 D111 -1.52410 0.00073 0.00000 0.00135 0.00137 -1.52273 D112 -2.36692 -0.00181 0.00000 0.00549 0.00554 -2.36138 D113 -1.89202 0.00018 0.00000 0.00160 0.00104 -1.89098 D114 0.00270 0.00073 0.00000 -0.00134 -0.00119 0.00151 D115 2.53628 -0.00093 0.00000 0.01301 0.01316 2.54944 D116 1.18375 -0.00118 0.00000 0.03029 0.02984 1.21359 D117 1.61481 0.00100 0.00000 0.02709 0.02719 1.64199 D118 0.77198 -0.00154 0.00000 0.03123 0.03136 0.80334 D119 1.24688 0.00044 0.00000 0.02734 0.02686 1.27375 D120 -3.14158 0.00099 0.00000 0.02441 0.02463 -3.11695 D121 -0.60800 -0.00066 0.00000 0.03875 0.03897 -0.56902 D122 1.95322 0.00156 0.00000 0.00013 0.00052 1.95374 D123 1.52372 -0.00131 0.00000 0.00234 0.00229 1.52601 D124 2.36395 0.00201 0.00000 0.00103 0.00101 2.36496 D125 1.89189 -0.00022 0.00000 -0.00200 -0.00165 1.89024 D126 -0.00497 -0.00063 0.00000 0.00187 0.00177 -0.00320 D127 -2.53833 0.00089 0.00000 -0.00820 -0.00832 -2.54665 D128 -1.18417 0.00131 0.00000 -0.02192 -0.02158 -1.20575 D129 -1.61368 -0.00155 0.00000 -0.01971 -0.01980 -1.63348 D130 -0.77344 0.00177 0.00000 -0.02103 -0.02109 -0.79453 D131 -1.24551 -0.00047 0.00000 -0.02406 -0.02374 -1.26925 D132 3.14082 -0.00087 0.00000 -0.02019 -0.02032 3.12050 D133 0.60746 0.00064 0.00000 -0.03026 -0.03042 0.57704 D134 0.00174 -0.00022 0.00000 -0.00434 -0.00428 -0.00254 D135 0.43945 0.00254 0.00000 -0.01107 -0.01078 0.42867 D136 0.01437 -0.00010 0.00000 0.00030 0.00049 0.01486 D137 -0.50543 -0.00172 0.00000 -0.01544 -0.01531 -0.52074 D138 1.90378 0.00005 0.00000 -0.01480 -0.01464 1.88914 D139 -1.87241 -0.00112 0.00000 -0.01191 -0.01172 -1.88413 D140 -0.43731 -0.00263 0.00000 0.00661 0.00637 -0.43094 D141 0.00040 0.00012 0.00000 -0.00012 -0.00013 0.00027 D142 -0.42468 -0.00251 0.00000 0.01125 0.01114 -0.41354 D143 -0.94448 -0.00413 0.00000 -0.00449 -0.00466 -0.94914 D144 1.46473 -0.00236 0.00000 -0.00385 -0.00399 1.46074 D145 -2.31146 -0.00354 0.00000 -0.00096 -0.00107 -2.31253 D146 -0.00897 -0.00015 0.00000 -0.01408 -0.01425 -0.02322 D147 0.42874 0.00260 0.00000 -0.02082 -0.02075 0.40800 D148 0.00366 -0.00003 0.00000 -0.00945 -0.00948 -0.00582 D149 -0.51613 -0.00165 0.00000 -0.02519 -0.02528 -0.54141 D150 1.89308 0.00012 0.00000 -0.02454 -0.02461 1.86846 D151 -1.88311 -0.00106 0.00000 -0.02165 -0.02169 -1.90480 D152 0.50785 0.00145 0.00000 0.01085 0.01076 0.51861 D153 0.94556 0.00421 0.00000 0.00411 0.00426 0.94982 D154 0.52048 0.00157 0.00000 0.01548 0.01553 0.53601 D155 0.00068 -0.00005 0.00000 -0.00026 -0.00026 0.00042 D156 2.40989 0.00172 0.00000 0.00039 0.00040 2.41029 D157 -1.36630 0.00054 0.00000 0.00327 0.00332 -1.36298 D158 -1.90070 -0.00033 0.00000 0.01015 0.01001 -1.89069 D159 -1.46299 0.00243 0.00000 0.00341 0.00351 -1.45948 D160 -1.88807 -0.00021 0.00000 0.01478 0.01478 -1.87329 D161 -2.40787 -0.00183 0.00000 -0.00096 -0.00101 -2.40889 D162 0.00134 -0.00006 0.00000 -0.00031 -0.00035 0.00099 D163 2.50833 -0.00124 0.00000 0.00257 0.00257 2.51091 D164 1.87610 0.00082 0.00000 0.00336 0.00323 1.87933 D165 2.31382 0.00357 0.00000 -0.00337 -0.00327 2.31054 D166 1.88873 0.00094 0.00000 0.00800 0.00800 1.89673 D167 1.36894 -0.00068 0.00000 -0.00774 -0.00780 1.36114 D168 -2.50504 0.00109 0.00000 -0.00710 -0.00713 -2.51217 D169 0.00196 -0.00009 0.00000 -0.00421 -0.00421 -0.00225 Item Value Threshold Converged? Maximum Force 0.015302 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.210677 0.001800 NO RMS Displacement 0.031701 0.001200 NO Predicted change in Energy=-6.997688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264628 -1.329279 0.272215 2 6 0 1.266764 1.328455 0.274659 3 6 0 0.927336 0.679102 1.489393 4 6 0 0.922754 -0.684047 1.485184 5 1 0 1.126881 -2.419166 0.200645 6 1 0 1.127771 2.418364 0.204717 7 1 0 0.556238 1.262705 2.342097 8 1 0 0.551983 -1.270710 2.335726 9 6 0 2.380810 -0.756077 -0.523687 10 1 0 2.301059 -1.121656 -1.584450 11 1 0 3.356766 -1.163995 -0.145513 12 6 0 2.378854 0.756237 -0.528161 13 1 0 3.355611 1.171856 -0.160898 14 1 0 2.291023 1.115844 -1.590774 15 8 0 -2.169234 0.002560 0.181114 16 6 0 -1.466279 1.138242 -0.256969 17 6 0 -1.467680 -1.134993 -0.253981 18 6 0 -0.252810 0.718323 -1.005187 19 8 0 -1.966808 2.215500 0.024918 20 6 0 -0.253372 -0.717929 -1.002449 21 8 0 -1.967270 -2.211115 0.033875 22 1 0 0.092547 1.326211 -1.847329 23 1 0 0.090301 -1.326385 -1.844739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.657736 0.000000 3 C 2.372526 1.418608 0.000000 4 C 1.415802 2.373578 1.363163 0.000000 5 H 1.100886 3.750961 3.361540 2.168489 0.000000 6 H 3.750749 1.100960 2.171543 3.362526 4.837532 7 H 3.391845 2.187114 1.097913 2.158351 4.297398 8 H 2.183889 3.393312 2.158457 1.097756 2.491592 9 C 1.485895 2.494739 2.867893 2.483279 2.205189 10 H 2.136470 3.244856 3.818160 3.393210 2.499758 11 H 2.139826 3.279780 3.460065 2.968827 2.582182 12 C 2.496293 1.486169 2.486640 2.871968 3.490240 13 H 3.288689 2.139513 2.977043 3.474586 4.241861 14 H 3.240809 2.138726 3.396735 3.817497 4.130461 15 O 3.684224 3.684132 3.429001 3.425262 4.090173 16 C 3.718407 2.790758 2.998330 3.473228 4.425951 17 C 2.789289 3.718227 3.473671 2.990355 2.930448 18 C 2.850797 2.078309 2.759929 3.090394 3.633375 19 O 4.802998 3.362322 3.589049 4.346184 5.575116 20 C 2.074329 2.851228 3.091123 2.751861 2.499348 21 O 3.358512 4.800573 4.341730 3.576377 3.105618 22 H 3.594144 2.425206 3.499905 3.979450 4.392254 23 H 2.420856 3.595008 3.979829 3.491985 2.540130 6 7 8 9 10 6 H 0.000000 7 H 2.496115 0.000000 8 H 4.299069 2.533427 0.000000 9 C 3.489664 3.951868 3.433030 0.000000 10 H 4.136358 4.913995 4.295261 1.124823 0.000000 11 H 4.233719 4.463187 3.746298 1.123344 1.785174 12 C 2.205671 3.437560 3.955733 1.512321 2.155986 13 H 2.578900 3.756291 4.478793 2.190611 2.898063 14 H 2.504695 4.300990 4.912973 2.156577 2.237531 15 O 4.087409 3.699461 3.697106 4.666388 4.936051 16 C 2.929328 3.295635 4.074126 4.296472 4.589355 17 C 4.424151 4.072446 3.286950 3.876492 3.996713 18 C 2.502001 3.486433 3.970597 3.056411 3.200517 19 O 3.106429 3.555685 4.882397 5.294621 5.651669 20 C 3.633337 3.970437 3.478157 2.677607 2.650818 21 O 5.571404 4.874772 3.539705 4.618853 4.693030 22 H 2.544676 4.215487 4.945000 3.365130 3.307368 23 H 4.393149 4.944702 4.206249 2.704969 2.235423 11 12 13 14 15 11 H 0.000000 12 C 2.188612 0.000000 13 H 2.335902 1.123243 0.000000 14 H 2.902112 1.125245 1.783543 0.000000 15 O 5.657227 4.664355 5.657573 4.926752 0.000000 16 C 5.345510 3.873567 4.822963 3.987086 1.405645 17 C 4.825751 4.295084 5.347368 4.580516 1.405530 18 C 4.160672 2.674817 3.733525 2.640458 2.364807 19 O 6.307969 4.617372 5.426957 4.684958 2.227661 20 C 3.737166 3.053969 4.159837 3.191049 2.364414 21 O 5.428996 5.292434 6.309951 5.642801 2.227740 22 H 4.444370 2.700421 3.676338 2.223370 3.313953 23 H 3.685584 3.362761 4.442834 3.297296 3.312956 16 17 18 19 20 16 C 0.000000 17 C 2.273238 0.000000 18 C 1.486159 2.339871 0.000000 19 O 1.220849 3.398928 2.498088 0.000000 20 C 2.339285 1.486166 1.436254 3.549134 0.000000 21 O 3.399085 1.220857 3.549737 4.426624 2.498203 22 H 2.234841 3.321233 1.094533 2.921829 2.238747 23 H 3.319389 2.234825 2.236829 4.502473 1.094433 21 22 23 21 O 0.000000 22 H 4.504936 0.000000 23 H 2.923275 2.652599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268652 1.328788 0.250596 2 6 0 -1.267569 -1.328931 0.260091 3 6 0 -0.951109 -0.675935 1.479064 4 6 0 -0.948125 0.687203 1.471303 5 1 0 -1.130963 2.418656 0.178638 6 1 0 -1.125989 -2.418843 0.195597 7 1 0 -0.594880 -1.256807 2.339936 8 1 0 -0.593619 1.276586 2.326885 9 6 0 -2.369455 0.752059 -0.563958 10 1 0 -2.270856 1.114932 -1.624065 11 1 0 -3.352634 1.159730 -0.204701 12 6 0 -2.365562 -0.760258 -0.564362 13 1 0 -3.348331 -1.176150 -0.213831 14 1 0 -2.257959 -1.122562 -1.624237 15 8 0 2.167932 0.001095 0.225564 16 6 0 1.474463 -1.136638 -0.222210 17 6 0 1.473018 1.136597 -0.225261 18 6 0 0.274301 -0.720248 -0.993508 19 8 0 1.971100 -2.212507 0.071614 20 6 0 0.273051 0.716006 -0.994592 21 8 0 1.965964 2.214113 0.068770 22 1 0 -0.054920 -1.330801 -1.840172 23 1 0 -0.055979 1.321793 -1.844617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581607 0.8515944 0.6528171 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 468.5544325261 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.554213434361E-01 A.U. after 18 cycles Convg = 0.5761D-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 -0.019923971 -0.003824266 -0.022652240 2 6 -0.020188791 0.002831341 -0.020633836 3 6 -0.005413806 0.005362987 0.005267159 4 6 -0.004993889 -0.003945937 0.008228459 5 1 -0.000561347 -0.002117987 -0.000574566 6 1 -0.000541924 0.001907096 -0.000391731 7 1 0.000150962 0.001049861 0.001470894 8 1 -0.000194233 -0.001010635 0.001689019 9 6 0.005991712 -0.005928815 -0.008477784 10 1 0.000558811 -0.001067898 -0.000827848 11 1 0.000369252 0.002063324 0.002990374 12 6 0.005385635 0.006113852 -0.008011391 13 1 0.000541645 -0.002305162 0.003123700 14 1 0.000377276 0.000998271 -0.000555821 15 8 0.000329466 -0.000000669 0.001670824 16 6 -0.003420027 0.003466709 -0.002268408 17 6 -0.003231937 -0.003410638 -0.001700055 18 6 0.022796400 0.015001759 0.021566993 19 8 0.000196900 0.001528864 0.001047331 20 6 0.023143224 -0.015024124 0.020646459 21 8 0.000114790 -0.001472661 0.000847092 22 1 -0.000750294 -0.000154091 -0.001148109 23 1 -0.000735858 -0.000061180 -0.001306515 ------------------------------------------------------------------- Cartesian Forces: Max 0.023143224 RMS 0.008294426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012617244 RMS 0.002130002 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00323 0.00552 0.00983 0.00989 0.01179 Eigenvalues --- 0.01269 0.01402 0.01440 0.02263 0.02419 Eigenvalues --- 0.02511 0.02767 0.02919 0.03275 0.03281 Eigenvalues --- 0.03540 0.03693 0.03785 0.04033 0.04322 Eigenvalues --- 0.04430 0.04896 0.04953 0.05148 0.05777 Eigenvalues --- 0.05996 0.06783 0.07344 0.07400 0.07726 Eigenvalues --- 0.07961 0.09158 0.09780 0.10865 0.11498 Eigenvalues --- 0.12939 0.14880 0.15557 0.20259 0.22930 Eigenvalues --- 0.24993 0.24997 0.25397 0.25496 0.26439 Eigenvalues --- 0.26643 0.27749 0.29960 0.30971 0.31045 Eigenvalues --- 0.31053 0.31323 0.31329 0.31698 0.33323 Eigenvalues --- 0.33639 0.33789 0.34403 0.39693 0.43099 Eigenvalues --- 0.44594 0.94897 0.94900 Eigenvectors required to have negative eigenvalues: D97 D100 D98 D96 D99 1 0.32244 0.32017 0.31093 0.30988 0.30775 D85 D82 D83 D84 D81 1 -0.25563 -0.25371 -0.24982 -0.24549 -0.24392 RFO step: Lambda0=4.257999084D-03 Lambda=-1.27158984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02180765 RMS(Int)= 0.01328529 Iteration 2 RMS(Cart)= 0.00454491 RMS(Int)= 0.00109985 Iteration 3 RMS(Cart)= 0.00010631 RMS(Int)= 0.00109186 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00109186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67548 0.01005 0.00000 0.01649 0.01597 2.69144 R2 2.08037 0.00200 0.00000 0.00320 0.00303 2.08340 R3 2.80793 0.00716 0.00000 0.00910 0.00840 2.81633 R4 3.91991 -0.00880 0.00000 -0.09038 -0.08994 3.82997 R5 4.57475 -0.00565 0.00000 -0.06662 -0.06639 4.50836 R6 2.68078 0.00835 0.00000 0.01398 0.01370 2.69449 R7 2.08051 0.00185 0.00000 0.00252 0.00216 2.08267 R8 2.80845 0.00731 0.00000 0.00851 0.00784 2.81629 R9 3.92744 -0.00870 0.00000 -0.08176 -0.08109 3.84634 R10 4.58297 -0.00552 0.00000 -0.06079 -0.06050 4.52247 R11 2.57600 0.01031 0.00000 0.00672 0.00648 2.58248 R12 2.07475 0.00165 0.00000 0.00244 0.00244 2.07719 R13 5.21551 -0.00311 0.00000 -0.04933 -0.04886 5.16665 R14 2.07446 0.00191 0.00000 0.00339 0.00339 2.07785 R15 5.20026 -0.00244 0.00000 -0.05403 -0.05363 5.14663 R16 4.72308 -0.00322 0.00000 -0.04386 -0.04357 4.67951 R17 4.72810 -0.00327 0.00000 -0.03581 -0.03533 4.69276 R18 2.12561 0.00109 0.00000 0.01166 0.01166 2.13727 R19 2.12281 0.00058 0.00000 -0.00334 -0.00334 2.11948 R20 2.85787 0.00842 0.00000 0.00127 0.00219 2.86006 R21 5.05994 -0.00230 0.00000 -0.09541 -0.09626 4.96369 R22 2.12262 0.00064 0.00000 -0.00333 -0.00333 2.11929 R23 2.12641 0.00081 0.00000 0.01201 0.01201 2.13842 R24 5.05467 -0.00242 0.00000 -0.10650 -0.10701 4.94766 R25 2.65628 0.00377 0.00000 0.00304 0.00282 2.65911 R26 2.65607 0.00379 0.00000 0.00275 0.00248 2.65855 R27 2.80843 0.00245 0.00000 0.00625 0.00638 2.81481 R28 2.30707 0.00151 0.00000 0.00096 0.00096 2.30803 R29 2.80845 0.00253 0.00000 0.00704 0.00708 2.81553 R30 2.30708 0.00145 0.00000 0.00092 0.00092 2.30801 R31 2.71413 0.01262 0.00000 0.02309 0.02273 2.73685 R32 2.06837 0.00333 0.00000 0.00269 0.00252 2.07089 R33 2.06818 0.00366 0.00000 0.00297 0.00273 2.07091 A1 2.06766 -0.00034 0.00000 -0.00476 -0.00483 2.06282 A2 2.05385 -0.00108 0.00000 -0.00167 -0.00141 2.05243 A3 2.25429 0.00068 0.00000 0.01406 0.01414 2.26843 A4 2.02759 0.00066 0.00000 -0.00212 -0.00226 2.02533 A5 1.45417 0.00107 0.00000 0.01034 0.01026 1.46443 A6 1.46614 -0.00002 0.00000 -0.00967 -0.01011 1.45603 A7 2.06842 -0.00053 0.00000 -0.00739 -0.00737 2.06105 A8 2.05484 -0.00082 0.00000 0.00264 0.00285 2.05769 A9 2.25616 0.00077 0.00000 0.01288 0.01285 2.26901 A10 2.02786 0.00057 0.00000 0.00077 0.00067 2.02853 A11 1.45474 0.00109 0.00000 0.01252 0.01249 1.46723 A12 1.45986 -0.00015 0.00000 -0.01803 -0.01832 1.44154 A13 2.04417 -0.00011 0.00000 -0.00022 -0.00009 2.04409 A14 2.09740 0.00053 0.00000 -0.00056 -0.00031 2.09709 A15 2.13272 -0.00047 0.00000 0.00280 0.00230 2.13502 A16 1.58078 0.00037 0.00000 0.00084 0.00087 1.58165 A17 2.15305 0.00094 0.00000 0.02327 0.02325 2.17629 A18 2.04605 -0.00037 0.00000 -0.00082 -0.00079 2.04526 A19 2.09648 0.00058 0.00000 0.00012 0.00040 2.09688 A20 2.13313 -0.00028 0.00000 0.00246 0.00203 2.13516 A21 1.58734 0.00009 0.00000 0.00257 0.00254 1.58988 A22 2.15253 0.00101 0.00000 0.02170 0.02168 2.17421 A23 1.90339 -0.00142 0.00000 -0.02358 -0.02454 1.87885 A24 1.90945 0.00165 0.00000 0.04795 0.04873 1.95819 A25 1.96749 0.00056 0.00000 0.00119 0.00120 1.96869 A26 1.83491 -0.00071 0.00000 -0.04756 -0.04636 1.78855 A27 1.89877 0.00025 0.00000 -0.02498 -0.02505 1.87372 A28 1.33487 0.00118 0.00000 -0.03971 -0.04058 1.29430 A29 1.94469 -0.00047 0.00000 0.04148 0.03694 1.98163 A30 2.73906 -0.00005 0.00000 0.00568 -0.00114 2.73792 A31 1.55475 0.00033 0.00000 -0.00233 -0.00223 1.55252 A32 1.96535 0.00081 0.00000 0.00265 0.00234 1.96769 A33 1.90881 0.00168 0.00000 0.05496 0.05773 1.96654 A34 1.90569 -0.00142 0.00000 -0.02452 -0.02553 1.88016 A35 1.94757 -0.00067 0.00000 0.04460 0.03807 1.98564 A36 1.89914 0.00007 0.00000 -0.02849 -0.02846 1.87068 A37 1.55842 0.00049 0.00000 0.00608 0.00580 1.56422 A38 1.83215 -0.00061 0.00000 -0.05547 -0.05509 1.77706 A39 2.73662 0.00007 0.00000 0.00333 -0.00782 2.72880 A40 1.32773 0.00107 0.00000 -0.05641 -0.05699 1.27074 A41 1.88368 0.00370 0.00000 0.00544 0.00507 1.88876 A42 1.91448 -0.00149 0.00000 -0.00036 -0.00029 1.91419 A43 2.02186 0.00116 0.00000 0.00199 0.00187 2.02373 A44 2.34665 0.00034 0.00000 -0.00126 -0.00138 2.34527 A45 1.91411 -0.00143 0.00000 -0.00016 -0.00022 1.91388 A46 2.02211 0.00114 0.00000 0.00213 0.00205 2.02417 A47 2.34684 0.00029 0.00000 -0.00164 -0.00172 2.34512 A48 1.77626 -0.00025 0.00000 -0.00790 -0.00806 1.76820 A49 1.86783 0.00132 0.00000 0.00519 0.00530 1.87313 A50 0.84548 0.00243 0.00000 0.00930 0.00917 0.85465 A51 0.94999 0.00324 0.00000 0.02030 0.02050 0.97048 A52 1.46872 -0.00161 0.00000 -0.01062 -0.01070 1.45803 A53 1.55503 -0.00009 0.00000 -0.00259 -0.00264 1.55239 A54 2.17536 0.00252 0.00000 0.01358 0.01335 2.18872 A55 0.87791 0.00251 0.00000 0.01710 0.01705 0.89496 A56 1.58590 -0.00044 0.00000 -0.00872 -0.00860 1.57729 A57 2.31688 0.00193 0.00000 0.00767 0.00754 2.32441 A58 1.39041 -0.00006 0.00000 0.00117 0.00101 1.39142 A59 2.35965 0.00170 0.00000 0.00939 0.00952 2.36917 A60 1.58502 -0.00045 0.00000 -0.00222 -0.00206 1.58296 A61 1.38870 -0.00011 0.00000 0.00239 0.00218 1.39088 A62 1.85592 -0.00031 0.00000 -0.00215 -0.00241 1.85351 A63 2.08067 0.00014 0.00000 -0.00913 -0.00903 2.07165 A64 2.16154 -0.00069 0.00000 0.00803 0.00824 2.16978 A65 1.77803 -0.00017 0.00000 -0.00693 -0.00710 1.77093 A66 1.87089 0.00137 0.00000 0.00699 0.00711 1.87800 A67 0.84626 0.00278 0.00000 0.01173 0.01163 0.85789 A68 0.94971 0.00336 0.00000 0.01903 0.01922 0.96893 A69 1.46802 -0.00165 0.00000 -0.01108 -0.01111 1.45691 A70 1.56004 -0.00037 0.00000 -0.00082 -0.00078 1.55926 A71 2.17530 0.00273 0.00000 0.01553 0.01533 2.19063 A72 0.87753 0.00252 0.00000 0.01597 0.01601 0.89354 A73 1.58858 -0.00039 0.00000 -0.00649 -0.00648 1.58210 A74 2.32043 0.00200 0.00000 0.01058 0.01054 2.33097 A75 1.38841 -0.00018 0.00000 0.00012 0.00002 1.38843 A76 2.35998 0.00171 0.00000 0.00828 0.00842 2.36840 A77 1.58500 -0.00037 0.00000 -0.00153 -0.00152 1.58348 A78 1.39058 -0.00012 0.00000 0.00548 0.00530 1.39588 A79 1.85658 -0.00048 0.00000 -0.00291 -0.00289 1.85369 A80 2.08077 0.00012 0.00000 -0.00897 -0.00891 2.07186 A81 2.15840 -0.00051 0.00000 0.00630 0.00621 2.16461 D1 -2.98846 -0.00069 0.00000 -0.01711 -0.01704 -3.00550 D2 0.02448 -0.00140 0.00000 -0.00201 -0.00206 0.02242 D3 0.70610 0.00054 0.00000 -0.00037 -0.00064 0.70546 D4 -2.56414 -0.00016 0.00000 0.01473 0.01434 -2.54980 D5 -1.14333 0.00112 0.00000 0.00492 0.00507 -1.13826 D6 1.86962 0.00042 0.00000 0.02002 0.02005 1.88967 D7 -2.79505 -0.00036 0.00000 0.03950 0.03968 -2.75537 D8 1.48995 0.00037 0.00000 0.08303 0.08302 1.57297 D9 -0.68418 -0.00066 0.00000 -0.00775 -0.00734 -0.69153 D10 0.88691 0.00114 0.00000 0.05670 0.05656 0.94347 D11 -1.11127 0.00188 0.00000 0.10023 0.09989 -1.01137 D12 2.99778 0.00084 0.00000 0.00945 0.00953 3.00731 D13 -0.50087 0.00008 0.00000 0.04960 0.04973 -0.45114 D14 -2.49905 0.00081 0.00000 0.09314 0.09306 -2.40599 D15 1.61000 -0.00022 0.00000 0.00235 0.00270 1.61270 D16 2.97853 0.00096 0.00000 0.01391 0.01385 2.99238 D17 -0.02330 0.00144 0.00000 -0.00212 -0.00211 -0.02540 D18 -0.71213 -0.00034 0.00000 0.00661 0.00684 -0.70529 D19 2.56923 0.00014 0.00000 -0.00943 -0.00912 2.56011 D20 1.13028 -0.00078 0.00000 -0.00795 -0.00807 1.12221 D21 -1.87155 -0.00030 0.00000 -0.02398 -0.02403 -1.89557 D22 0.67320 0.00083 0.00000 -0.01254 -0.01277 0.66044 D23 -1.50265 -0.00013 0.00000 -0.11352 -0.11364 -1.61629 D24 2.78473 0.00046 0.00000 -0.06393 -0.06394 2.72079 D25 -3.00480 -0.00077 0.00000 -0.02226 -0.02218 -3.02699 D26 1.10253 -0.00173 0.00000 -0.12323 -0.12306 0.97947 D27 -0.89327 -0.00114 0.00000 -0.07364 -0.07336 -0.96663 D28 -1.61969 0.00027 0.00000 -0.01762 -0.01773 -1.63743 D29 2.48764 -0.00069 0.00000 -0.11860 -0.11861 2.36903 D30 0.49184 -0.00010 0.00000 -0.06900 -0.06891 0.42293 D31 0.00643 -0.00014 0.00000 0.00006 -0.00002 0.00641 D32 -3.00362 0.00051 0.00000 -0.01519 -0.01521 -3.01883 D33 -0.71201 0.00176 0.00000 0.01695 0.01694 -0.69507 D34 3.00521 -0.00055 0.00000 0.01615 0.01608 3.02130 D35 -0.00483 0.00011 0.00000 0.00090 0.00088 -0.00394 D36 2.28678 0.00135 0.00000 0.03303 0.03303 2.31982 D37 0.71872 -0.00181 0.00000 -0.01657 -0.01664 0.70208 D38 -2.29132 -0.00116 0.00000 -0.03182 -0.03184 -2.32316 D39 0.00029 0.00009 0.00000 0.00032 0.00031 0.00060 D40 -2.74245 -0.00002 0.00000 -0.00605 -0.00604 -2.74849 D41 -1.60011 0.00045 0.00000 0.00102 0.00084 -1.59927 D42 1.85862 -0.00039 0.00000 -0.00199 -0.00216 1.85647 D43 -0.00055 -0.00016 0.00000 -0.00061 -0.00058 -0.00112 D44 -2.30039 -0.00065 0.00000 -0.01722 -0.01758 -2.31797 D45 1.26953 -0.00024 0.00000 -0.02371 -0.02372 1.24581 D46 2.41187 0.00022 0.00000 -0.01664 -0.01683 2.39504 D47 -0.41258 -0.00061 0.00000 -0.01965 -0.01983 -0.43241 D48 -2.27176 -0.00039 0.00000 -0.01827 -0.01825 -2.29000 D49 1.71159 -0.00088 0.00000 -0.03488 -0.03525 1.67634 D50 2.73710 -0.00019 0.00000 0.00296 0.00299 2.74009 D51 1.59541 -0.00045 0.00000 -0.00245 -0.00243 1.59299 D52 -1.85986 0.00021 0.00000 0.00177 0.00175 -1.85811 D53 -0.00055 -0.00016 0.00000 -0.00061 -0.00058 -0.00113 D54 2.29958 0.00046 0.00000 0.01655 0.01678 2.31636 D55 -1.26890 0.00011 0.00000 0.02113 0.02125 -1.24766 D56 -2.41059 -0.00015 0.00000 0.01573 0.01583 -2.39477 D57 0.41732 0.00050 0.00000 0.01994 0.02001 0.43732 D58 2.27663 0.00013 0.00000 0.01757 0.01767 2.29430 D59 -1.70642 0.00075 0.00000 0.03473 0.03503 -1.67140 D60 0.00848 0.00005 0.00000 0.01324 0.01308 0.02155 D61 2.16291 0.00235 0.00000 0.12152 0.12566 2.28857 D62 -2.10680 0.00127 0.00000 0.06225 0.06243 -2.04436 D63 -0.79747 0.00257 0.00000 0.00750 0.00721 -0.79025 D64 2.12198 -0.00121 0.00000 -0.03313 -0.03359 2.08839 D65 -2.00677 0.00110 0.00000 0.07514 0.07900 -1.92777 D66 0.00671 0.00002 0.00000 0.01588 0.01577 0.02248 D67 1.31604 0.00131 0.00000 -0.03888 -0.03945 1.27659 D68 -2.14622 -0.00218 0.00000 -0.08236 -0.08468 -2.23091 D69 0.00821 0.00012 0.00000 0.02592 0.02790 0.03611 D70 2.02169 -0.00096 0.00000 -0.03335 -0.03532 1.98637 D71 -2.95217 0.00034 0.00000 -0.08810 -0.09054 -3.04271 D72 0.80634 -0.00255 0.00000 0.00722 0.00734 0.81368 D73 2.96077 -0.00025 0.00000 0.11550 0.11993 3.08070 D74 -1.30894 -0.00133 0.00000 0.05623 0.05670 -1.25223 D75 0.00039 -0.00003 0.00000 0.00147 0.00148 0.00188 D76 2.82243 0.00009 0.00000 0.01774 0.01768 2.84011 D77 1.73535 -0.00083 0.00000 0.01853 0.01854 1.75389 D78 2.37159 0.00031 0.00000 0.02055 0.02039 2.39198 D79 -1.91335 0.00000 0.00000 0.01842 0.01836 -1.89499 D80 0.25299 -0.00042 0.00000 0.02460 0.02446 0.27745 D81 1.13058 -0.00084 0.00000 0.23172 0.23151 1.36209 D82 0.04349 -0.00177 0.00000 0.23250 0.23238 0.27587 D83 0.67974 -0.00062 0.00000 0.23452 0.23423 0.91396 D84 2.67798 -0.00093 0.00000 0.23239 0.23219 2.91017 D85 -1.43887 -0.00136 0.00000 0.23857 0.23830 -1.20057 D86 -1.54814 0.00015 0.00000 -0.00340 -0.00334 -1.55148 D87 -2.63522 -0.00078 0.00000 -0.00261 -0.00248 -2.63770 D88 -1.99898 0.00037 0.00000 -0.00059 -0.00063 -1.99961 D89 -0.00073 0.00006 0.00000 -0.00272 -0.00266 -0.00340 D90 2.16561 -0.00037 0.00000 0.00346 0.00344 2.16905 D91 1.54050 0.00039 0.00000 -0.00360 -0.00375 1.53676 D92 2.62623 0.00093 0.00000 -0.00877 -0.00891 2.61732 D93 1.99638 -0.00010 0.00000 -0.00398 -0.00407 1.99231 D94 -0.00074 0.00006 0.00000 -0.00273 -0.00267 -0.00341 D95 -2.17048 0.00065 0.00000 -0.01116 -0.01130 -2.18178 D96 -1.16175 0.00114 0.00000 -0.30072 -0.29949 -1.46124 D97 -0.07602 0.00168 0.00000 -0.30589 -0.30466 -0.38068 D98 -0.70587 0.00065 0.00000 -0.30110 -0.29982 -1.00569 D99 -2.70299 0.00081 0.00000 -0.29985 -0.29842 -3.00140 D100 1.41045 0.00141 0.00000 -0.30828 -0.30704 1.10341 D101 -2.82993 0.00022 0.00000 -0.02901 -0.02918 -2.85911 D102 -1.74420 0.00076 0.00000 -0.03418 -0.03435 -1.77855 D103 -2.37405 -0.00027 0.00000 -0.02939 -0.02951 -2.40356 D104 1.91202 -0.00011 0.00000 -0.02814 -0.02811 1.88391 D105 -0.25773 0.00048 0.00000 -0.03656 -0.03674 -0.29446 D106 -0.00352 -0.00100 0.00000 -0.03189 -0.03195 -0.03547 D107 3.11973 -0.00073 0.00000 -0.01484 -0.01488 3.10485 D108 0.00416 0.00097 0.00000 0.03213 0.03222 0.03638 D109 -3.12324 0.00076 0.00000 0.01287 0.01292 -3.11032 D110 -1.95113 -0.00061 0.00000 0.01750 0.01742 -1.93371 D111 -1.52273 0.00117 0.00000 0.02492 0.02487 -1.49786 D112 -2.36138 -0.00118 0.00000 0.01539 0.01545 -2.34594 D113 -1.89098 0.00060 0.00000 0.01920 0.01910 -1.87188 D114 0.00151 0.00063 0.00000 0.01930 0.01921 0.02073 D115 2.54944 -0.00084 0.00000 0.01811 0.01822 2.56766 D116 1.21359 -0.00095 0.00000 -0.00405 -0.00411 1.20949 D117 1.64199 0.00083 0.00000 0.00338 0.00334 1.64533 D118 0.80334 -0.00152 0.00000 -0.00615 -0.00608 0.79726 D119 1.27375 0.00026 0.00000 -0.00234 -0.00243 1.27132 D120 -3.11695 0.00029 0.00000 -0.00225 -0.00231 -3.11926 D121 -0.56902 -0.00118 0.00000 -0.00344 -0.00331 -0.57233 D122 1.95374 0.00071 0.00000 -0.01605 -0.01597 1.93777 D123 1.52601 -0.00139 0.00000 -0.02376 -0.02370 1.50231 D124 2.36496 0.00129 0.00000 -0.01218 -0.01219 2.35277 D125 1.89024 -0.00058 0.00000 -0.02034 -0.02023 1.87001 D126 -0.00320 -0.00056 0.00000 -0.01993 -0.01993 -0.02313 D127 -2.54665 0.00085 0.00000 -0.01487 -0.01494 -2.56159 D128 -1.20575 0.00097 0.00000 0.00829 0.00834 -1.19741 D129 -1.63348 -0.00112 0.00000 0.00057 0.00061 -1.63287 D130 -0.79453 0.00156 0.00000 0.01215 0.01212 -0.78241 D131 -1.26925 -0.00031 0.00000 0.00399 0.00408 -1.26517 D132 3.12050 -0.00029 0.00000 0.00440 0.00438 3.12488 D133 0.57704 0.00111 0.00000 0.00946 0.00938 0.58642 D134 -0.00254 -0.00009 0.00000 -0.00114 -0.00118 -0.00372 D135 0.42867 0.00190 0.00000 0.00439 0.00421 0.43288 D136 0.01486 -0.00002 0.00000 -0.00083 -0.00096 0.01389 D137 -0.52074 -0.00147 0.00000 -0.01466 -0.01503 -0.53577 D138 1.88914 0.00008 0.00000 -0.00728 -0.00748 1.88166 D139 -1.88413 -0.00113 0.00000 -0.01945 -0.01963 -1.90376 D140 -0.43094 -0.00190 0.00000 -0.00523 -0.00509 -0.43603 D141 0.00027 0.00008 0.00000 0.00030 0.00029 0.00056 D142 -0.41354 -0.00184 0.00000 -0.00492 -0.00488 -0.41842 D143 -0.94914 -0.00328 0.00000 -0.01875 -0.01895 -0.96808 D144 1.46074 -0.00173 0.00000 -0.01137 -0.01139 1.44935 D145 -2.31253 -0.00295 0.00000 -0.02354 -0.02354 -2.33607 D146 -0.02322 -0.00006 0.00000 -0.00417 -0.00421 -0.02743 D147 0.40800 0.00193 0.00000 0.00136 0.00117 0.40916 D148 -0.00582 0.00001 0.00000 -0.00386 -0.00400 -0.00982 D149 -0.54141 -0.00143 0.00000 -0.01770 -0.01807 -0.55948 D150 1.86846 0.00011 0.00000 -0.01031 -0.01052 1.85795 D151 -1.90480 -0.00110 0.00000 -0.02249 -0.02267 -1.92747 D152 0.51861 0.00135 0.00000 0.01507 0.01540 0.53401 D153 0.94982 0.00333 0.00000 0.02061 0.02079 0.97061 D154 0.53601 0.00141 0.00000 0.01538 0.01562 0.55162 D155 0.00042 -0.00003 0.00000 0.00155 0.00155 0.00196 D156 2.41029 0.00152 0.00000 0.00893 0.00910 2.41939 D157 -1.36298 0.00030 0.00000 -0.00324 -0.00305 -1.36602 D158 -1.89069 -0.00021 0.00000 0.00651 0.00672 -1.88397 D159 -1.45948 0.00178 0.00000 0.01204 0.01211 -1.44737 D160 -1.87329 -0.00014 0.00000 0.00682 0.00693 -1.86636 D161 -2.40889 -0.00159 0.00000 -0.00701 -0.00713 -2.41602 D162 0.00099 -0.00004 0.00000 0.00037 0.00042 0.00141 D163 2.51091 -0.00125 0.00000 -0.01180 -0.01173 2.49918 D164 1.87933 0.00099 0.00000 0.01542 0.01556 1.89489 D165 2.31054 0.00297 0.00000 0.02095 0.02094 2.33149 D166 1.89673 0.00106 0.00000 0.01573 0.01577 1.91250 D167 1.36114 -0.00039 0.00000 0.00189 0.00170 1.36284 D168 -2.51217 0.00116 0.00000 0.00928 0.00926 -2.50292 D169 -0.00225 -0.00006 0.00000 -0.00290 -0.00289 -0.00515 Item Value Threshold Converged? Maximum Force 0.012617 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.197780 0.001800 NO RMS Displacement 0.024851 0.001200 NO Predicted change in Energy=-1.417634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242996 -1.334148 0.279821 2 6 0 1.247836 1.333051 0.287779 3 6 0 0.894076 0.679075 1.504433 4 6 0 0.887912 -0.687486 1.498112 5 1 0 1.118237 -2.427634 0.214994 6 1 0 1.120384 2.426242 0.230183 7 1 0 0.529225 1.264586 2.360184 8 1 0 0.521042 -1.277910 2.350062 9 6 0 2.370438 -0.756527 -0.505253 10 1 0 2.254504 -1.101076 -1.576228 11 1 0 3.359445 -1.198288 -0.214305 12 6 0 2.363733 0.756907 -0.514637 13 1 0 3.356678 1.214875 -0.265559 14 1 0 2.220522 1.083906 -1.588455 15 8 0 -2.131606 0.003871 0.184621 16 6 0 -1.437355 1.142705 -0.263833 17 6 0 -1.439632 -1.136992 -0.261260 18 6 0 -0.209524 0.725306 -0.996582 19 8 0 -1.942029 2.219854 0.013227 20 6 0 -0.210155 -0.722972 -0.993940 21 8 0 -1.942802 -2.212949 0.023025 22 1 0 0.139104 1.341479 -1.833069 23 1 0 0.134844 -1.337827 -1.832915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.667215 0.000000 3 C 2.382118 1.425860 0.000000 4 C 1.424250 2.382650 1.366590 0.000000 5 H 1.102487 3.763621 3.371133 2.174294 0.000000 6 H 3.762716 1.102102 2.174287 3.370014 4.853900 7 H 3.404526 2.194527 1.099204 2.163888 4.310599 8 H 2.193234 3.405636 2.164262 1.099550 2.497403 9 C 1.490340 2.501094 2.877400 2.493215 2.208927 10 H 2.126592 3.226899 3.809222 3.389720 2.501867 11 H 2.177608 3.334465 3.543529 3.049880 2.592027 12 C 2.501945 1.490315 2.498518 2.883657 3.496415 13 H 3.355981 2.183429 3.079669 3.581106 4.302257 14 H 3.208271 2.128015 3.389588 3.800077 4.098582 15 O 3.631431 3.632903 3.369355 3.364628 4.058893 16 C 3.689802 2.747864 2.962648 3.443968 4.416745 17 C 2.743744 3.691211 3.444120 2.952102 2.904353 18 C 2.824955 2.035396 2.734071 3.069829 3.629311 19 O 4.779789 3.322204 3.555445 4.320426 5.568220 20 C 2.026734 2.827679 3.070330 2.723478 2.476291 21 O 3.314746 4.777487 4.313496 3.537776 3.074557 22 H 3.583555 2.393190 3.485353 3.971673 4.399940 23 H 2.385722 3.587434 3.972683 3.476463 2.519657 6 7 8 9 10 6 H 0.000000 7 H 2.497162 0.000000 8 H 4.309738 2.542529 0.000000 9 C 3.497645 3.960516 3.441646 0.000000 10 H 4.122054 4.905944 4.295569 1.130992 0.000000 11 H 4.283478 4.550153 3.826075 1.121579 1.756468 12 C 2.210736 3.447862 3.967680 1.513478 2.142664 13 H 2.591173 3.858949 4.593069 2.217329 2.880324 14 H 2.513884 4.299405 4.896767 2.140794 2.185281 15 O 4.055293 3.660943 3.656315 4.617632 4.853809 16 C 2.904057 3.281426 4.065358 4.262000 4.515170 17 C 4.414956 4.063981 3.268501 3.836785 3.921362 18 C 2.483303 3.479145 3.968202 3.015533 3.121394 19 O 3.077019 3.539469 4.874614 5.265457 5.582637 20 C 3.631303 3.968276 3.467701 2.626671 2.560580 21 O 5.563104 4.864821 3.515669 4.583042 4.627230 22 H 2.529157 4.212063 4.950319 3.338200 3.241444 23 H 4.404075 4.950774 4.201194 2.664297 2.148232 11 12 13 14 15 11 H 0.000000 12 C 2.214594 0.000000 13 H 2.413709 1.121478 0.000000 14 H 2.897214 1.131603 1.748730 0.000000 15 O 5.635244 4.611301 5.638302 4.821959 0.000000 16 C 5.337789 3.828839 4.794576 3.890777 1.407138 17 C 4.799699 4.256365 5.341899 4.482250 1.406842 18 C 4.129130 2.618191 3.673128 2.526664 2.368566 19 O 6.311981 4.578040 5.400370 4.602456 2.230671 20 C 3.684536 3.007436 4.124086 3.086495 2.368391 21 O 5.403674 5.258837 6.318049 5.549720 2.230707 22 H 4.409242 2.651220 3.581326 2.111512 3.319095 23 H 3.610737 3.330723 4.399216 3.205403 3.317739 16 17 18 19 20 16 C 0.000000 17 C 2.279699 0.000000 18 C 1.489534 2.349897 0.000000 19 O 1.221355 3.405313 2.500992 0.000000 20 C 2.349431 1.489915 1.448281 3.560056 0.000000 21 O 3.405610 1.221344 3.560505 4.432814 2.501262 22 H 2.233212 3.332538 1.095866 2.917442 2.255677 23 H 3.329694 2.233698 2.252678 4.514281 1.095878 21 22 23 21 O 0.000000 22 H 4.518116 0.000000 23 H 2.920096 2.679309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240980 1.332787 0.258160 2 6 0 -1.239684 -1.334378 0.274478 3 6 0 -0.906568 -0.675756 1.494448 4 6 0 -0.903513 0.690789 1.483903 5 1 0 -1.117787 2.426360 0.191836 6 1 0 -1.108780 -2.427436 0.222344 7 1 0 -0.553798 -1.257714 2.357657 8 1 0 -0.551424 1.284750 2.339622 9 6 0 -2.354623 0.750014 -0.542644 10 1 0 -2.222731 1.091490 -1.612757 11 1 0 -3.349102 1.190312 -0.268622 12 6 0 -2.344220 -0.763421 -0.547135 13 1 0 -3.339868 -1.222987 -0.312192 14 1 0 -2.183433 -1.093432 -1.617539 15 8 0 2.137830 0.002567 0.220057 16 6 0 1.453366 -1.139324 -0.235610 17 6 0 1.450253 1.140368 -0.240213 18 6 0 0.236192 -0.727161 -0.988816 19 8 0 1.956164 -2.214389 0.052726 20 6 0 0.233382 0.721115 -0.990746 21 8 0 1.946380 2.218412 0.048513 22 1 0 -0.097839 -1.346780 -1.828708 23 1 0 -0.099870 1.332516 -1.836962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519480 0.8693794 0.6624378 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 469.6737128812 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.577819949262E-01 A.U. after 14 cycles Convg = 0.3967D-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 -0.021104906 0.002252808 -0.026421669 2 6 -0.020656683 -0.002713278 -0.025071980 3 6 -0.003783147 -0.005741351 0.006036507 4 6 -0.003480075 0.006329902 0.008662729 5 1 -0.000127384 -0.001227410 -0.000105639 6 1 0.000024855 0.001306749 -0.000266130 7 1 0.000683638 0.000310379 0.000350045 8 1 0.000516340 -0.000134940 0.000230285 9 6 0.005565403 -0.006640206 -0.013258349 10 1 0.000819039 -0.000943776 -0.000098654 11 1 -0.000711122 0.004252556 0.008433157 12 6 0.004900320 0.006561618 -0.013833451 13 1 -0.000510554 -0.004423490 0.009587447 14 1 0.000582533 0.001073325 -0.000140528 15 8 0.000296797 -0.000000269 -0.000770291 16 6 -0.002574487 0.000188519 -0.002238932 17 6 -0.002191376 -0.000157756 -0.001430279 18 6 0.022800981 0.017094122 0.028434300 19 8 0.000486231 -0.000281636 0.000393184 20 6 0.023917017 -0.017202831 0.027258785 21 8 0.000334859 0.000321187 0.000077020 22 1 -0.002960935 -0.002113606 -0.002847056 23 1 -0.002827346 0.001889385 -0.002980501 ------------------------------------------------------------------- Cartesian Forces: Max 0.028434300 RMS 0.009656168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009664761 RMS 0.001815767 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00190 0.00565 0.00984 0.00992 0.01182 Eigenvalues --- 0.01248 0.01345 0.01407 0.02204 0.02315 Eigenvalues --- 0.02441 0.02744 0.02922 0.03227 0.03255 Eigenvalues --- 0.03473 0.03671 0.03755 0.03986 0.04381 Eigenvalues --- 0.04436 0.04885 0.05018 0.05244 0.05744 Eigenvalues --- 0.06097 0.06856 0.07350 0.07422 0.07706 Eigenvalues --- 0.07942 0.09287 0.10310 0.10848 0.11432 Eigenvalues --- 0.12885 0.14779 0.15577 0.20186 0.22847 Eigenvalues --- 0.24999 0.25000 0.25203 0.25271 0.26277 Eigenvalues --- 0.26520 0.27674 0.30003 0.31006 0.31045 Eigenvalues --- 0.31064 0.31323 0.31329 0.31707 0.33316 Eigenvalues --- 0.33618 0.33789 0.34358 0.39581 0.43103 Eigenvalues --- 0.44620 0.94897 0.94899 Eigenvectors required to have negative eigenvalues: D97 D98 D96 D100 D99 1 0.31211 0.30803 0.30552 0.30548 0.30173 D83 D82 D81 D84 D85 1 -0.21872 -0.21719 -0.21547 -0.21519 -0.21317 RFO step: Lambda0=3.005764722D-03 Lambda=-1.35617854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.02615041 RMS(Int)= 0.02616237 Iteration 2 RMS(Cart)= 0.00905556 RMS(Int)= 0.00205744 Iteration 3 RMS(Cart)= 0.00041182 RMS(Int)= 0.00176840 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00176840 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69144 0.00864 0.00000 0.00648 0.00695 2.69839 R2 2.08340 0.00211 0.00000 0.00292 0.00248 2.08588 R3 2.81633 0.00384 0.00000 0.01681 0.01669 2.83302 R4 3.82997 -0.00966 0.00000 -0.00260 -0.00224 3.82774 R5 4.50836 -0.00543 0.00000 -0.01924 -0.01904 4.48932 R6 2.69449 0.00767 0.00000 0.00128 0.00195 2.69644 R7 2.08267 0.00206 0.00000 0.00281 0.00208 2.08475 R8 2.81629 0.00371 0.00000 0.01671 0.01695 2.83324 R9 3.84634 -0.00944 0.00000 -0.02136 -0.02076 3.82558 R10 4.52247 -0.00532 0.00000 -0.03342 -0.03317 4.48930 R11 2.58248 -0.00175 0.00000 0.02739 0.02717 2.60965 R12 2.07719 0.00021 0.00000 0.00486 0.00486 2.08205 R13 5.16665 -0.00335 0.00000 -0.10815 -0.10941 5.05724 R14 2.07785 0.00008 0.00000 0.00571 0.00571 2.08355 R15 5.14663 -0.00287 0.00000 -0.08989 -0.09105 5.05558 R16 4.67951 -0.00434 0.00000 0.00260 0.00354 4.68305 R17 4.69276 -0.00415 0.00000 -0.01364 -0.01222 4.68054 R18 2.13727 0.00030 0.00000 -0.01003 -0.01003 2.12723 R19 2.11948 -0.00011 0.00000 0.00661 0.00661 2.12609 R20 2.86006 0.00347 0.00000 0.02528 0.02680 2.88686 R21 4.96369 -0.00268 0.00000 0.06590 0.06502 5.02870 R22 2.11929 -0.00013 0.00000 0.00700 0.00700 2.12628 R23 2.13842 0.00037 0.00000 -0.01158 -0.01158 2.12684 R24 4.94766 -0.00269 0.00000 0.07861 0.07792 5.02558 R25 2.65911 0.00085 0.00000 0.00600 0.00583 2.66493 R26 2.65855 0.00086 0.00000 0.00647 0.00623 2.66478 R27 2.81481 0.00010 0.00000 0.00324 0.00336 2.81817 R28 2.30803 -0.00036 0.00000 0.00090 0.00090 2.30893 R29 2.81553 0.00016 0.00000 0.00313 0.00315 2.81868 R30 2.30801 -0.00040 0.00000 0.00091 0.00091 2.30892 R31 2.73685 0.00825 0.00000 0.00278 0.00174 2.73860 R32 2.07089 0.00294 0.00000 0.00252 0.00315 2.07403 R33 2.07091 0.00316 0.00000 0.00253 0.00295 2.07386 A1 2.06282 -0.00059 0.00000 0.01042 0.01010 2.07292 A2 2.05243 -0.00123 0.00000 0.00393 0.00418 2.05661 A3 2.26843 0.00113 0.00000 -0.04391 -0.04400 2.22443 A4 2.02533 0.00024 0.00000 -0.00330 -0.00335 2.02198 A5 1.46443 0.00106 0.00000 0.00102 0.00145 1.46588 A6 1.45603 0.00080 0.00000 0.02284 0.02248 1.47851 A7 2.06105 -0.00066 0.00000 0.01013 0.00978 2.07083 A8 2.05769 -0.00110 0.00000 -0.00028 0.00021 2.05790 A9 2.26901 0.00104 0.00000 -0.04174 -0.04213 2.22688 A10 2.02853 0.00024 0.00000 -0.00664 -0.00669 2.02184 A11 1.46723 0.00111 0.00000 -0.00098 -0.00032 1.46691 A12 1.44154 0.00078 0.00000 0.03535 0.03512 1.47667 A13 2.04409 0.00027 0.00000 0.00315 0.00310 2.04719 A14 2.09709 0.00055 0.00000 0.00328 0.00422 2.10131 A15 2.13502 -0.00088 0.00000 -0.00866 -0.00975 2.12528 A16 1.58165 0.00110 0.00000 0.00195 0.00188 1.58354 A17 2.17629 0.00060 0.00000 -0.03836 -0.03872 2.13757 A18 2.04526 -0.00002 0.00000 0.00361 0.00359 2.04885 A19 2.09688 0.00062 0.00000 0.00227 0.00316 2.10004 A20 2.13516 -0.00067 0.00000 -0.00889 -0.01018 2.12498 A21 1.58988 0.00086 0.00000 -0.00615 -0.00632 1.58356 A22 2.17421 0.00066 0.00000 -0.03622 -0.03673 2.13748 A23 1.87885 -0.00114 0.00000 0.01809 0.01759 1.89644 A24 1.95819 0.00255 0.00000 -0.05188 -0.05039 1.90779 A25 1.96869 -0.00015 0.00000 0.00084 0.00089 1.96959 A26 1.78855 -0.00043 0.00000 0.04522 0.04785 1.83640 A27 1.87372 0.00062 0.00000 0.03023 0.03003 1.90375 A28 1.29430 0.00138 0.00000 0.06348 0.06293 1.35723 A29 1.98163 -0.00157 0.00000 -0.03019 -0.03709 1.94454 A30 2.73792 0.00097 0.00000 -0.00065 -0.01215 2.72577 A31 1.55252 0.00044 0.00000 0.00253 0.00246 1.55497 A32 1.96769 0.00012 0.00000 0.00279 0.00208 1.96977 A33 1.96654 0.00276 0.00000 -0.06986 -0.06580 1.90074 A34 1.88016 -0.00123 0.00000 0.01751 0.01696 1.89712 A35 1.98564 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-2.02551 D66 0.02248 0.00002 0.00000 -0.02304 -0.02314 -0.00066 D67 1.27659 0.00151 0.00000 0.06216 0.06206 1.33865 D68 -2.23091 -0.00206 0.00000 0.07927 0.07808 -2.15283 D69 0.03611 -0.00001 0.00000 -0.04374 -0.04193 -0.00582 D70 1.98637 -0.00094 0.00000 0.03409 0.03266 2.01903 D71 -3.04271 0.00055 0.00000 0.11929 0.11787 -2.92484 D72 0.81368 -0.00263 0.00000 -0.04214 -0.04197 0.77171 D73 3.08070 -0.00058 0.00000 -0.16515 -0.16199 2.91871 D74 -1.25223 -0.00151 0.00000 -0.08732 -0.08739 -1.33962 D75 0.00188 -0.00002 0.00000 -0.00212 -0.00219 -0.00031 D76 2.84011 0.00060 0.00000 -0.01780 -0.01806 2.82205 D77 1.75389 -0.00079 0.00000 -0.03400 -0.03413 1.71976 D78 2.39198 0.00046 0.00000 -0.02583 -0.02626 2.36572 D79 -1.89499 -0.00030 0.00000 -0.01984 -0.01993 -1.91492 D80 0.27745 -0.00088 0.00000 -0.02802 -0.02819 0.24926 D81 1.36209 -0.00109 0.00000 -0.28640 -0.28551 1.07657 D82 0.27587 -0.00248 0.00000 -0.30260 -0.30159 -0.02571 D83 0.91396 -0.00123 0.00000 -0.29443 -0.29372 0.62024 D84 2.91017 -0.00199 0.00000 -0.28844 -0.28739 2.62279 D85 -1.20057 -0.00257 0.00000 -0.29661 -0.29564 -1.49621 D86 -1.55148 0.00096 0.00000 0.00583 0.00583 -1.54565 D87 -2.63770 -0.00043 0.00000 -0.01037 -0.01024 -2.64794 D88 -1.99961 0.00082 0.00000 -0.00220 -0.00237 -2.00198 D89 -0.00340 0.00006 0.00000 0.00379 0.00396 0.00057 D90 2.16905 -0.00053 0.00000 -0.00439 -0.00430 2.16475 D91 1.53676 -0.00061 0.00000 0.00859 0.00858 1.54534 D92 2.61732 0.00061 0.00000 0.02850 0.02849 2.64581 D93 1.99231 -0.00063 0.00000 0.01171 0.01198 2.00429 D94 -0.00341 0.00006 0.00000 0.00381 0.00397 0.00057 D95 -2.18178 0.00070 0.00000 0.01805 0.01800 -2.16378 D96 -1.46124 0.00133 0.00000 0.38924 0.38880 -1.07244 D97 -0.38068 0.00255 0.00000 0.40915 0.40871 0.02803 D98 -1.00569 0.00131 0.00000 0.39236 0.39220 -0.61349 D99 -3.00140 0.00199 0.00000 0.38446 0.38419 -2.61721 D100 1.10341 0.00264 0.00000 0.39870 0.39822 1.50163 D101 -2.85911 -0.00039 0.00000 0.03752 0.03747 -2.82165 D102 -1.77855 0.00083 0.00000 0.05743 0.05738 -1.72117 D103 -2.40356 -0.00041 0.00000 0.04064 0.04086 -2.36269 D104 1.88391 0.00028 0.00000 0.03273 0.03286 1.91677 D105 -0.29446 0.00093 0.00000 0.04698 0.04689 -0.24757 D106 -0.03547 -0.00031 0.00000 -0.02091 -0.02099 -0.05646 D107 3.10485 -0.00032 0.00000 0.00599 0.00583 3.11068 D108 0.03638 0.00029 0.00000 0.01968 0.01980 0.05618 D109 -3.11032 0.00040 0.00000 -0.00380 -0.00362 -3.11393 D110 -1.93371 -0.00040 0.00000 -0.00057 -0.00084 -1.93455 D111 -1.49786 0.00126 0.00000 0.01124 0.01120 -1.48667 D112 -2.34594 -0.00107 0.00000 -0.00343 -0.00329 -2.34923 D113 -1.87188 0.00058 0.00000 0.00629 0.00602 -1.86586 D114 0.02073 0.00018 0.00000 0.01393 0.01391 0.03464 D115 2.56766 -0.00183 0.00000 0.00262 0.00278 2.57044 D116 1.20949 -0.00039 0.00000 -0.03441 -0.03464 1.17484 D117 1.64533 0.00127 0.00000 -0.02259 -0.02261 1.62273 D118 0.79726 -0.00106 0.00000 -0.03726 -0.03710 0.76016 D119 1.27132 0.00059 0.00000 -0.02755 -0.02779 1.24353 D120 -3.11926 0.00019 0.00000 -0.01991 -0.01989 -3.13916 D121 -0.57233 -0.00182 0.00000 -0.03122 -0.03102 -0.60335 D122 1.93777 0.00048 0.00000 -0.00109 -0.00090 1.93687 D123 1.50231 -0.00134 0.00000 -0.01367 -0.01359 1.48871 D124 2.35277 0.00118 0.00000 -0.00061 -0.00067 2.35209 D125 1.87001 -0.00052 0.00000 -0.00450 -0.00426 1.86575 D126 -0.02313 -0.00011 0.00000 -0.01067 -0.01072 -0.03386 D127 -2.56159 0.00188 0.00000 -0.00704 -0.00713 -2.56872 D128 -1.19741 0.00034 0.00000 0.02845 0.02861 -1.16879 D129 -1.63287 -0.00149 0.00000 0.01587 0.01592 -1.61695 D130 -0.78241 0.00104 0.00000 0.02893 0.02884 -0.75357 D131 -1.26517 -0.00066 0.00000 0.02504 0.02526 -1.23991 D132 3.12488 -0.00026 0.00000 0.01887 0.01879 -3.13952 D133 0.58642 0.00174 0.00000 0.02250 0.02238 0.60880 D134 -0.00372 0.00000 0.00000 0.00200 0.00206 -0.00166 D135 0.43288 0.00167 0.00000 0.02060 0.02071 0.45358 D136 0.01389 0.00029 0.00000 -0.00318 -0.00322 0.01067 D137 -0.53577 -0.00089 0.00000 0.01138 0.01154 -0.52423 D138 1.88166 0.00061 0.00000 0.01367 0.01380 1.89546 D139 -1.90376 -0.00123 0.00000 0.01621 0.01636 -1.88740 D140 -0.43603 -0.00160 0.00000 -0.01964 -0.01974 -0.45577 D141 0.00056 0.00007 0.00000 -0.00103 -0.00109 -0.00052 D142 -0.41842 -0.00131 0.00000 -0.02482 -0.02502 -0.44344 D143 -0.96808 -0.00248 0.00000 -0.01026 -0.01025 -0.97833 D144 1.44935 -0.00099 0.00000 -0.00796 -0.00800 1.44135 D145 -2.33607 -0.00283 0.00000 -0.00543 -0.00544 -2.34151 D146 -0.02743 -0.00021 0.00000 0.01175 0.01181 -0.01562 D147 0.40916 0.00146 0.00000 0.03036 0.03045 0.43962 D148 -0.00982 0.00008 0.00000 0.00657 0.00652 -0.00330 D149 -0.55948 -0.00110 0.00000 0.02113 0.02129 -0.53819 D150 1.85795 0.00040 0.00000 0.02343 0.02354 1.88149 D151 -1.92747 -0.00144 0.00000 0.02596 0.02610 -1.90137 D152 0.53401 0.00085 0.00000 -0.01158 -0.01177 0.52224 D153 0.97061 0.00253 0.00000 0.00703 0.00688 0.97749 D154 0.55162 0.00115 0.00000 -0.01676 -0.01705 0.53457 D155 0.00196 -0.00003 0.00000 -0.00220 -0.00229 -0.00032 D156 2.41939 0.00146 0.00000 0.00009 -0.00003 2.41936 D157 -1.36602 -0.00037 0.00000 0.00263 0.00253 -1.36350 D158 -1.88397 -0.00065 0.00000 -0.01358 -0.01361 -1.89758 D159 -1.44737 0.00103 0.00000 0.00503 0.00503 -1.44234 D160 -1.86636 -0.00035 0.00000 -0.01876 -0.01890 -1.88525 D161 -2.41602 -0.00153 0.00000 -0.00420 -0.00413 -2.42015 D162 0.00141 -0.00004 0.00000 -0.00191 -0.00188 -0.00046 D163 2.49918 -0.00187 0.00000 0.00063 0.00068 2.49986 D164 1.89489 0.00117 0.00000 -0.01039 -0.01049 1.88440 D165 2.33149 0.00285 0.00000 0.00822 0.00816 2.33964 D166 1.91250 0.00147 0.00000 -0.01557 -0.01577 1.89673 D167 1.36284 0.00029 0.00000 -0.00101 -0.00101 1.36183 D168 -2.50292 0.00178 0.00000 0.00129 0.00125 -2.50167 D169 -0.00515 -0.00005 0.00000 0.00382 0.00381 -0.00134 Item Value Threshold Converged? Maximum Force 0.009665 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.229544 0.001800 NO RMS Displacement 0.033397 0.001200 NO Predicted change in Energy=-3.874192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255284 -1.347473 0.245374 2 6 0 1.254228 1.344752 0.245649 3 6 0 0.874830 0.690062 1.455385 4 6 0 0.875155 -0.690905 1.455084 5 1 0 1.131911 -2.442005 0.173580 6 1 0 1.131312 2.438825 0.175311 7 1 0 0.466799 1.269867 2.298737 8 1 0 0.467269 -1.271410 2.299065 9 6 0 2.391529 -0.764812 -0.540097 10 1 0 2.321830 -1.133171 -1.601519 11 1 0 3.363317 -1.174733 -0.148441 12 6 0 2.390424 0.762847 -0.540670 13 1 0 3.358308 1.177525 -0.144090 14 1 0 2.320937 1.131480 -1.601791 15 8 0 -2.122053 0.002302 0.246628 16 6 0 -1.447416 1.146592 -0.226859 17 6 0 -1.448578 -1.143646 -0.224250 18 6 0 -0.232024 0.724429 -0.980925 19 8 0 -1.938195 2.224124 0.074701 20 6 0 -0.232657 -0.724774 -0.979832 21 8 0 -1.938501 -2.220021 0.082753 22 1 0 0.103239 1.330243 -1.832489 23 1 0 0.100922 -1.332050 -1.830898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692225 0.000000 3 C 2.400087 1.426893 0.000000 4 C 1.427928 2.397985 1.380967 0.000000 5 H 1.103801 3.789418 3.393959 2.185069 0.000000 6 H 3.788975 1.103201 2.182326 3.390966 4.880831 7 H 3.418841 2.200187 1.101774 2.173277 4.328586 8 H 2.201000 3.417620 2.173769 1.102570 2.515895 9 C 1.499170 2.522124 2.898100 2.507110 2.215615 10 H 2.143469 3.269848 3.842220 3.410468 2.505979 11 H 2.151449 3.309286 3.498899 2.999389 2.586281 12 C 2.521876 1.499284 2.507302 2.896976 3.516403 13 H 3.309079 2.146395 2.993928 3.494916 4.261309 14 H 3.269991 2.143919 3.410631 3.841336 4.163595 15 O 3.637073 3.633380 3.303848 3.305172 4.070412 16 C 3.707823 2.749802 2.903652 3.405829 4.437489 17 C 2.751902 3.703794 3.403216 2.902563 2.915978 18 C 2.829960 2.024409 2.676176 3.027071 3.635864 19 O 4.794136 3.315733 3.488946 4.279929 5.586420 20 C 2.025551 2.827644 3.026313 2.675297 2.478163 21 O 3.314823 4.788284 4.274053 3.483985 3.079765 22 H 3.579788 2.375636 3.437340 3.935611 4.394580 23 H 2.375647 3.578748 3.935420 3.436304 2.512543 6 7 8 9 10 6 H 0.000000 7 H 2.513360 0.000000 8 H 4.326330 2.541277 0.000000 9 C 3.516141 3.987917 3.467025 0.000000 10 H 4.163366 4.942442 4.321234 1.125683 0.000000 11 H 4.259633 4.511604 3.792984 1.125079 1.788255 12 C 2.215152 3.466935 3.987584 1.527660 2.173704 13 H 2.579226 3.786391 4.508258 2.205483 2.921935 14 H 2.506482 4.321007 4.942332 2.174420 2.264651 15 O 4.065232 3.538365 3.541105 4.645409 4.945002 16 C 2.912292 3.171443 3.986608 4.299894 4.614567 17 C 4.432784 3.982358 3.170790 3.871653 4.014095 18 C 2.476838 3.397358 3.902655 3.048803 3.218382 19 O 3.078651 3.411882 4.790909 5.297001 5.677055 20 C 3.633611 3.900878 3.397039 2.661075 2.660580 21 O 5.580069 4.782820 3.405823 4.610286 4.708337 22 H 2.513394 4.147632 4.896004 3.360923 3.323236 23 H 4.393869 4.894663 4.146623 2.689760 2.241562 11 12 13 14 15 11 H 0.000000 12 C 2.203312 0.000000 13 H 2.352268 1.125181 0.000000 14 H 2.918459 1.125476 1.789735 0.000000 15 O 5.624125 4.643352 5.618556 4.942859 0.000000 16 C 5.342084 3.869723 4.806536 4.011378 1.410222 17 C 4.812593 4.297996 5.338577 4.613357 1.410138 18 C 4.150461 2.659424 3.714307 2.658717 2.366551 19 O 6.301433 4.609876 5.403349 4.705816 2.236036 20 C 3.718159 3.047365 4.148763 3.217663 2.366994 21 O 5.408822 5.293935 6.296901 5.675655 2.235904 22 H 4.442863 2.687368 3.670080 2.238506 3.322361 23 H 3.674049 3.360819 4.444531 3.324145 3.322383 16 17 18 19 20 16 C 0.000000 17 C 2.290240 0.000000 18 C 1.491313 2.354201 0.000000 19 O 1.221833 3.416280 2.504886 0.000000 20 C 2.354701 1.491584 1.449203 3.566076 0.000000 21 O 3.416301 1.221826 3.565565 4.444152 2.504946 22 H 2.239712 3.333871 1.097531 2.933233 2.250098 23 H 3.333761 2.240037 2.249981 4.520584 1.097439 21 22 23 21 O 0.000000 22 H 4.521197 0.000000 23 H 2.934246 2.662294 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245086 1.345830 0.256123 2 6 0 -1.238880 -1.346384 0.260921 3 6 0 -0.843224 -0.688907 1.463920 4 6 0 -0.846194 0.692054 1.461295 5 1 0 -1.124859 2.440468 0.180702 6 1 0 -1.114907 -2.440342 0.190652 7 1 0 -0.421895 -1.266496 2.302238 8 1 0 -0.427217 1.274772 2.298289 9 6 0 -2.391490 0.759681 -0.511795 10 1 0 -2.337901 1.126352 -1.574736 11 1 0 -3.358276 1.168439 -0.106772 12 6 0 -2.387474 -0.767972 -0.509809 13 1 0 -3.348709 -1.183794 -0.098527 14 1 0 -2.332683 -1.138290 -1.571204 15 8 0 2.134488 0.002433 0.210647 16 6 0 1.455241 -1.143938 -0.251072 17 6 0 1.452064 1.146300 -0.252341 18 6 0 0.228233 -0.725360 -0.988134 19 8 0 1.952402 -2.220023 0.045151 20 6 0 0.226112 0.723840 -0.989493 21 8 0 1.944330 2.224122 0.045706 22 1 0 -0.118190 -1.333264 -1.833721 23 1 0 -0.120938 1.329028 -1.836652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554929 0.8708777 0.6579604 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 469.4032155499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.622054651519E-01 A.U. after 13 cycles Convg = 0.5524D-08 -V/T = 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022131126 0.011239601 -0.025356374 2 6 -0.022142269 -0.010649830 -0.026332847 3 6 -0.001972444 -0.020907609 0.005850080 4 6 -0.001971295 0.019645190 0.005815691 5 1 0.000145463 0.000327955 0.000671409 6 1 0.000136242 0.000197910 0.000467983 7 1 0.002122892 -0.000747140 -0.001143782 8 1 0.002283395 0.001020124 -0.001547645 9 6 0.000689482 0.000791413 -0.001251133 10 1 0.000406933 0.000517379 0.000460896 11 1 -0.001385282 0.003483422 0.002367318 12 6 0.000555379 -0.000361968 -0.000498526 13 1 -0.001022509 -0.003848790 0.001942842 14 1 0.000504593 -0.000560363 0.000456390 15 8 -0.000230242 0.000021335 -0.003273591 16 6 -0.000116886 -0.003754143 0.000659726 17 6 0.000241855 0.003658781 0.000897143 18 6 0.025199658 0.018188151 0.023225641 19 8 0.000465637 -0.002621679 -0.001027762 20 6 0.024896518 -0.018182369 0.023142169 21 8 0.000351559 0.002571327 -0.001159663 22 1 -0.003522919 -0.002347073 -0.002168031 23 1 -0.003504634 0.002318377 -0.002197933 ------------------------------------------------------------------- Cartesian Forces: Max 0.026332847 RMS 0.009785500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018230750 RMS 0.002088079 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 1 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01738 0.00303 0.00571 0.00986 0.01058 Eigenvalues --- 0.01270 0.01407 0.01476 0.02188 0.02309 Eigenvalues --- 0.02495 0.02710 0.02933 0.03083 0.03314 Eigenvalues --- 0.03367 0.03672 0.03729 0.04011 0.04306 Eigenvalues --- 0.04685 0.04899 0.04929 0.05141 0.05787 Eigenvalues --- 0.06013 0.06717 0.07228 0.07379 0.07685 Eigenvalues --- 0.07864 0.08979 0.09683 0.10689 0.11615 Eigenvalues --- 0.12989 0.15018 0.15617 0.20414 0.22954 Eigenvalues --- 0.24981 0.24985 0.25251 0.25390 0.26345 Eigenvalues --- 0.26520 0.27603 0.29897 0.30914 0.31048 Eigenvalues --- 0.31060 0.31325 0.31329 0.31714 0.33237 Eigenvalues --- 0.33636 0.33789 0.34345 0.39430 0.43107 Eigenvalues --- 0.45523 0.94897 0.94907 Eigenvectors required to have negative eigenvalues: R9 R4 R13 R15 R10 1 0.36782 0.35274 0.27035 0.26399 0.26151 R5 R17 R16 R21 R24 1 0.25119 0.22039 0.21029 0.18540 0.18193 RFO step: Lambda0=1.798941638D-02 Lambda=-3.81527097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.01926677 RMS(Int)= 0.00043604 Iteration 2 RMS(Cart)= 0.00023481 RMS(Int)= 0.00023197 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00023197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69839 0.00390 0.00000 -0.00671 -0.00710 2.69129 R2 2.08588 0.00242 0.00000 -0.00053 -0.00059 2.08530 R3 2.83302 -0.00072 0.00000 -0.00168 -0.00178 2.83124 R4 3.82774 -0.01012 0.00000 0.10761 0.10762 3.93536 R5 4.48932 -0.00518 0.00000 0.08604 0.08599 4.57531 R6 2.69644 0.00466 0.00000 -0.00672 -0.00691 2.68953 R7 2.08475 0.00271 0.00000 -0.00039 -0.00060 2.08415 R8 2.83324 -0.00070 0.00000 -0.00215 -0.00207 2.83116 R9 3.82558 -0.01021 0.00000 0.11936 0.11941 3.94499 R10 4.48930 -0.00533 0.00000 0.09422 0.09414 4.58345 R11 2.60965 -0.01823 0.00000 0.00689 0.00679 2.61644 R12 2.08205 -0.00205 0.00000 0.00015 0.00015 2.08220 R13 5.05724 -0.00328 0.00000 0.11687 0.11663 5.17387 R14 2.08355 -0.00257 0.00000 -0.00051 -0.00051 2.08305 R15 5.05558 -0.00338 0.00000 0.11052 0.11046 5.16604 R16 4.68305 -0.00612 0.00000 0.05952 0.05953 4.74258 R17 4.68054 -0.00596 0.00000 0.06801 0.06847 4.74901 R18 2.12723 -0.00063 0.00000 0.00033 0.00033 2.12756 R19 2.12609 -0.00164 0.00000 0.00194 0.00194 2.12803 R20 2.88686 -0.00740 0.00000 0.00768 0.00778 2.89464 R21 5.02870 -0.00460 0.00000 0.05660 0.05677 5.08547 R22 2.12628 -0.00161 0.00000 0.00162 0.00162 2.12791 R23 2.12684 -0.00064 0.00000 0.00096 0.00096 2.12780 R24 5.02558 -0.00447 0.00000 0.05014 0.05023 5.07581 R25 2.66493 -0.00244 0.00000 0.00126 0.00129 2.66623 R26 2.66478 -0.00242 0.00000 0.00126 0.00132 2.66609 R27 2.81817 -0.00234 0.00000 -0.00096 -0.00099 2.81718 R28 2.30893 -0.00275 0.00000 0.00077 0.00077 2.30970 R29 2.81868 -0.00243 0.00000 -0.00117 -0.00116 2.81752 R30 2.30892 -0.00270 0.00000 0.00073 0.00073 2.30964 R31 2.73860 0.00062 0.00000 -0.00783 -0.00788 2.73071 R32 2.07403 0.00148 0.00000 0.00009 0.00037 2.07440 R33 2.07386 0.00136 0.00000 0.00068 0.00064 2.07450 A1 2.07292 -0.00054 0.00000 0.00202 0.00187 2.07480 A2 2.05661 -0.00100 0.00000 -0.00110 -0.00124 2.05537 A3 2.22443 0.00220 0.00000 0.00252 0.00254 2.22698 A4 2.02198 -0.00071 0.00000 0.01228 0.01223 2.03420 A5 1.46588 0.00052 0.00000 -0.01072 -0.01065 1.45523 A6 1.47851 0.00121 0.00000 -0.01212 -0.01203 1.46648 A7 2.07083 -0.00036 0.00000 0.00290 0.00253 2.07336 A8 2.05790 -0.00129 0.00000 0.00132 0.00110 2.05900 A9 2.22688 0.00210 0.00000 -0.00040 -0.00046 2.22641 A10 2.02184 -0.00060 0.00000 0.01464 0.01453 2.03637 A11 1.46691 0.00054 0.00000 -0.01176 -0.01141 1.45550 A12 1.47667 0.00133 0.00000 -0.01782 -0.01777 1.45890 A13 2.04719 0.00048 0.00000 0.00616 0.00630 2.05349 A14 2.10131 0.00059 0.00000 -0.01061 -0.01067 2.09064 A15 2.12528 -0.00111 0.00000 0.00662 0.00641 2.13169 A16 1.58354 0.00192 0.00000 -0.00411 -0.00406 1.57948 A17 2.13757 0.00050 0.00000 0.01043 0.01060 2.14817 A18 2.04885 0.00033 0.00000 0.00299 0.00298 2.05183 A19 2.10004 0.00069 0.00000 -0.00868 -0.00871 2.09133 A20 2.12498 -0.00107 0.00000 0.00884 0.00860 2.13358 A21 1.58356 0.00182 0.00000 0.00063 0.00066 1.58421 A22 2.13748 0.00052 0.00000 0.01076 0.01082 2.14829 A23 1.89644 -0.00045 0.00000 0.00514 0.00499 1.90143 A24 1.90779 0.00183 0.00000 -0.00684 -0.00697 1.90082 A25 1.96959 -0.00082 0.00000 0.00373 0.00382 1.97340 A26 1.83640 -0.00032 0.00000 0.00364 0.00343 1.83983 A27 1.90375 0.00060 0.00000 0.01024 0.01018 1.91393 A28 1.35723 0.00079 0.00000 -0.00247 -0.00226 1.35497 A29 1.94454 -0.00080 0.00000 -0.01531 -0.01509 1.92945 A30 2.72577 -0.00034 0.00000 0.01801 0.01777 2.74354 A31 1.55497 0.00083 0.00000 -0.00397 -0.00393 1.55105 A32 1.96977 -0.00087 0.00000 0.00257 0.00236 1.97213 A33 1.90074 0.00218 0.00000 0.00565 0.00557 1.90631 A34 1.89712 -0.00052 0.00000 0.00553 0.00559 1.90270 A35 1.94743 -0.00102 0.00000 -0.01224 -0.01291 1.93452 A36 1.90491 0.00063 0.00000 0.00645 0.00645 1.91136 A37 1.55712 0.00074 0.00000 0.00120 0.00115 1.55828 A38 1.83869 -0.00038 0.00000 -0.00828 -0.00738 1.83131 A39 2.71872 -0.00001 0.00000 0.02531 0.02502 2.74374 A40 1.35694 0.00086 0.00000 -0.01749 -0.01730 1.33964 A41 1.89527 -0.00027 0.00000 0.00003 -0.00014 1.89514 A42 1.90705 0.00084 0.00000 -0.00032 -0.00079 1.90626 A43 2.02703 -0.00090 0.00000 0.00121 0.00102 2.02805 A44 2.34872 0.00006 0.00000 0.00025 0.00007 2.34879 A45 1.90739 0.00083 0.00000 -0.00075 -0.00119 1.90620 A46 2.02695 -0.00089 0.00000 0.00148 0.00124 2.02819 A47 2.34836 0.00008 0.00000 0.00060 0.00036 2.34872 A48 1.77749 0.00118 0.00000 -0.00212 -0.00197 1.77552 A49 1.88208 -0.00091 0.00000 -0.00552 -0.00528 1.87680 A50 0.87141 0.00220 0.00000 -0.01919 -0.01904 0.85237 A51 0.97838 0.00116 0.00000 -0.01899 -0.01879 0.95959 A52 1.45090 0.00035 0.00000 0.01119 0.01102 1.46192 A53 1.55745 -0.00196 0.00000 0.00168 0.00170 1.55915 A54 2.19826 0.00305 0.00000 -0.02310 -0.02295 2.17532 A55 0.88917 0.00118 0.00000 -0.00759 -0.00762 0.88154 A56 1.58741 0.00062 0.00000 -0.00319 -0.00316 1.58424 A57 2.33513 0.00025 0.00000 -0.01070 -0.01067 2.32446 A58 1.38167 0.00109 0.00000 0.00007 0.00009 1.38176 A59 2.36864 0.00142 0.00000 -0.00719 -0.00717 2.36147 A60 1.58555 -0.00078 0.00000 0.00102 0.00108 1.58663 A61 1.38904 0.00114 0.00000 -0.00646 -0.00653 1.38251 A62 1.85703 -0.00071 0.00000 0.00157 0.00157 1.85860 A63 2.07718 -0.00007 0.00000 0.00303 0.00304 2.08022 A64 2.15639 -0.00048 0.00000 0.00484 0.00469 2.16108 A65 1.77837 0.00111 0.00000 -0.00201 -0.00192 1.77645 A66 1.88342 -0.00095 0.00000 -0.00523 -0.00518 1.87824 A67 0.87258 0.00197 0.00000 -0.01809 -0.01793 0.85465 A68 0.97815 0.00113 0.00000 -0.01965 -0.01948 0.95867 A69 1.45057 0.00032 0.00000 0.01118 0.01102 1.46160 A70 1.55864 -0.00179 0.00000 0.00180 0.00170 1.56034 A71 2.19809 0.00294 0.00000 -0.02138 -0.02122 2.17687 A72 0.88880 0.00112 0.00000 -0.00822 -0.00820 0.88060 A73 1.58930 0.00059 0.00000 -0.00356 -0.00353 1.58577 A74 2.33652 0.00017 0.00000 -0.00965 -0.00971 2.32680 A75 1.37976 0.00118 0.00000 0.00111 0.00115 1.38091 A76 2.36879 0.00138 0.00000 -0.00835 -0.00833 2.36046 A77 1.58554 -0.00079 0.00000 0.00175 0.00169 1.58722 A78 1.38989 0.00113 0.00000 -0.00566 -0.00566 1.38423 A79 1.85622 -0.00063 0.00000 0.00232 0.00228 1.85850 A80 2.07742 -0.00006 0.00000 0.00352 0.00354 2.08097 A81 2.15633 -0.00056 0.00000 0.00264 0.00257 2.15889 D1 -2.99702 -0.00187 0.00000 0.01616 0.01626 -2.98076 D2 0.00088 -0.00233 0.00000 0.04110 0.04094 0.04181 D3 0.69474 0.00264 0.00000 -0.01285 -0.01272 0.68202 D4 -2.59055 0.00219 0.00000 0.01209 0.01196 -2.57859 D5 -1.15275 0.00012 0.00000 0.00414 0.00422 -1.14853 D6 1.84515 -0.00034 0.00000 0.02908 0.02889 1.87404 D7 -2.77924 -0.00196 0.00000 -0.01632 -0.01644 -2.79568 D8 1.50864 -0.00230 0.00000 -0.01977 -0.01947 1.48917 D9 -0.66555 -0.00205 0.00000 0.00262 0.00255 -0.66299 D10 0.89667 0.00237 0.00000 -0.04144 -0.04164 0.85503 D11 -1.09863 0.00203 0.00000 -0.04489 -0.04467 -1.14330 D12 3.01036 0.00228 0.00000 -0.02250 -0.02264 2.98772 D13 -0.51171 0.00105 0.00000 -0.02112 -0.02111 -0.53282 D14 -2.50702 0.00071 0.00000 -0.02456 -0.02414 -2.53115 D15 1.60198 0.00095 0.00000 -0.00218 -0.00211 1.59987 D16 2.99840 0.00186 0.00000 -0.02813 -0.02809 2.97031 D17 0.00125 0.00230 0.00000 -0.04531 -0.04511 -0.04386 D18 -0.69519 -0.00260 0.00000 0.01227 0.01226 -0.68293 D19 2.59085 -0.00216 0.00000 -0.00491 -0.00477 2.58608 D20 1.15267 -0.00025 0.00000 -0.01311 -0.01321 1.13947 D21 -1.84448 0.00020 0.00000 -0.03029 -0.03023 -1.87470 D22 0.66500 0.00200 0.00000 -0.02265 -0.02263 0.64237 D23 -1.50778 0.00229 0.00000 -0.01284 -0.01173 -1.51950 D24 2.78075 0.00187 0.00000 -0.00895 -0.00891 2.77184 D25 -3.01331 -0.00225 0.00000 0.01311 0.01323 -3.00008 D26 1.09710 -0.00196 0.00000 0.02292 0.02413 1.12123 D27 -0.89755 -0.00238 0.00000 0.02681 0.02694 -0.87061 D28 -1.60469 -0.00087 0.00000 -0.01169 -0.01170 -1.61638 D29 2.50573 -0.00058 0.00000 -0.00188 -0.00080 2.50493 D30 0.51107 -0.00100 0.00000 0.00200 0.00202 0.51309 D31 0.00039 0.00000 0.00000 0.00461 0.00457 0.00496 D32 -2.99532 0.00030 0.00000 -0.01916 -0.01921 -3.01453 D33 -0.73097 0.00190 0.00000 -0.00006 0.00010 -0.73087 D34 2.99542 -0.00030 0.00000 0.02052 0.02052 3.01594 D35 -0.00029 0.00000 0.00000 -0.00325 -0.00327 -0.00355 D36 2.26406 0.00160 0.00000 0.01585 0.01604 2.28010 D37 0.73081 -0.00192 0.00000 0.00690 0.00665 0.73747 D38 -2.26490 -0.00162 0.00000 -0.01688 -0.01713 -2.28203 D39 -0.00055 -0.00003 0.00000 0.00222 0.00218 0.00163 D40 -2.72698 -0.00041 0.00000 -0.01281 -0.01299 -2.73997 D41 -1.59655 -0.00029 0.00000 -0.00476 -0.00482 -1.60137 D42 1.86188 -0.00044 0.00000 -0.00327 -0.00325 1.85864 D43 0.00101 0.00005 0.00000 -0.00407 -0.00409 -0.00308 D44 -2.30821 0.00065 0.00000 0.00239 0.00217 -2.30604 D45 1.30096 -0.00084 0.00000 -0.02359 -0.02373 1.27723 D46 2.43139 -0.00072 0.00000 -0.01555 -0.01557 2.41582 D47 -0.39336 -0.00086 0.00000 -0.01405 -0.01399 -0.40735 D48 -2.25423 -0.00038 0.00000 -0.01486 -0.01484 -2.26907 D49 1.71973 0.00023 0.00000 -0.00839 -0.00857 1.71115 D50 2.72745 0.00040 0.00000 0.00459 0.00473 2.73218 D51 1.59777 0.00027 0.00000 -0.00259 -0.00264 1.59513 D52 -1.85889 0.00047 0.00000 -0.00563 -0.00568 -1.86457 D53 0.00101 0.00005 0.00000 -0.00407 -0.00410 -0.00308 D54 2.31120 -0.00057 0.00000 -0.01243 -0.01224 2.29895 D55 -1.30092 0.00081 0.00000 0.02237 0.02253 -1.27839 D56 -2.43059 0.00067 0.00000 0.01519 0.01516 -2.41544 D57 0.39593 0.00087 0.00000 0.01215 0.01212 0.40805 D58 2.25584 0.00045 0.00000 0.01371 0.01370 2.26954 D59 -1.71717 -0.00016 0.00000 0.00536 0.00556 -1.71161 D60 0.00113 -0.00012 0.00000 0.01349 0.01350 0.01464 D61 2.14814 0.00134 0.00000 0.01355 0.01279 2.16092 D62 -2.11020 0.00066 0.00000 0.00027 0.00023 -2.10996 D63 -0.77088 0.00179 0.00000 -0.01850 -0.01840 -0.78928 D64 2.11067 -0.00082 0.00000 0.02959 0.02965 2.14032 D65 -2.02551 0.00064 0.00000 0.02964 0.02893 -1.99658 D66 -0.00066 -0.00003 0.00000 0.01637 0.01638 0.01572 D67 1.33865 0.00109 0.00000 -0.00241 -0.00225 1.33640 D68 -2.15283 -0.00131 0.00000 0.03140 0.03120 -2.12163 D69 -0.00582 0.00015 0.00000 0.03146 0.03048 0.02466 D70 2.01903 -0.00052 0.00000 0.01818 0.01793 2.03696 D71 -2.92484 0.00060 0.00000 -0.00059 -0.00070 -2.92555 D72 0.77171 -0.00190 0.00000 0.03464 0.03454 0.80624 D73 2.91871 -0.00044 0.00000 0.03470 0.03382 2.95253 D74 -1.33962 -0.00112 0.00000 0.02142 0.02126 -1.31836 D75 -0.00031 0.00000 0.00000 0.00265 0.00263 0.00232 D76 2.82205 0.00124 0.00000 -0.01692 -0.01678 2.80527 D77 1.71976 -0.00036 0.00000 -0.00682 -0.00672 1.71305 D78 2.36572 0.00083 0.00000 -0.01796 -0.01780 2.34792 D79 -1.91492 -0.00035 0.00000 -0.01654 -0.01651 -1.93143 D80 0.24926 -0.00087 0.00000 -0.01362 -0.01364 0.23562 D81 1.07657 0.00030 0.00000 -0.02358 -0.02372 1.05285 D82 -0.02571 -0.00129 0.00000 -0.01348 -0.01366 -0.03937 D83 0.62024 -0.00011 0.00000 -0.02462 -0.02474 0.59550 D84 2.62279 -0.00129 0.00000 -0.02320 -0.02345 2.59933 D85 -1.49621 -0.00181 0.00000 -0.02028 -0.02058 -1.51680 D86 -1.54565 0.00158 0.00000 -0.00523 -0.00516 -1.55080 D87 -2.64794 -0.00002 0.00000 0.00487 0.00491 -2.64303 D88 -2.00198 0.00117 0.00000 -0.00627 -0.00617 -2.00815 D89 0.00057 -0.00001 0.00000 -0.00485 -0.00488 -0.00432 D90 2.16475 -0.00053 0.00000 -0.00192 -0.00202 2.16273 D91 1.54534 -0.00180 0.00000 -0.00412 -0.00419 1.54114 D92 2.64581 0.00007 0.00000 -0.01631 -0.01637 2.62944 D93 2.00429 -0.00128 0.00000 -0.00484 -0.00481 1.99948 D94 0.00057 -0.00001 0.00000 -0.00485 -0.00489 -0.00433 D95 -2.16378 0.00044 0.00000 -0.01027 -0.01016 -2.17394 D96 -1.07244 -0.00044 0.00000 -0.05065 -0.05131 -1.12375 D97 0.02803 0.00143 0.00000 -0.06284 -0.06348 -0.03545 D98 -0.61349 0.00009 0.00000 -0.05137 -0.05192 -0.66541 D99 -2.61721 0.00136 0.00000 -0.05138 -0.05200 -2.66922 D100 1.50163 0.00180 0.00000 -0.05680 -0.05727 1.44436 D101 -2.82165 -0.00141 0.00000 0.00384 0.00384 -2.81781 D102 -1.72117 0.00046 0.00000 -0.00834 -0.00834 -1.72951 D103 -2.36269 -0.00089 0.00000 0.00313 0.00322 -2.35947 D104 1.91677 0.00038 0.00000 0.00311 0.00314 1.91990 D105 -0.24757 0.00083 0.00000 -0.00230 -0.00213 -0.24971 D106 -0.05646 0.00086 0.00000 0.04472 0.04466 -0.01180 D107 3.11068 0.00045 0.00000 0.00688 0.00678 3.11746 D108 0.05618 -0.00087 0.00000 -0.04339 -0.04336 0.01282 D109 -3.11393 -0.00040 0.00000 -0.00419 -0.00415 -3.11809 D110 -1.93455 0.00025 0.00000 -0.02214 -0.02242 -1.95697 D111 -1.48667 0.00133 0.00000 -0.03345 -0.03338 -1.52005 D112 -2.34923 -0.00083 0.00000 -0.01592 -0.01593 -2.36516 D113 -1.86586 0.00062 0.00000 -0.02724 -0.02729 -1.89316 D114 0.03464 -0.00052 0.00000 -0.02853 -0.02848 0.00615 D115 2.57044 -0.00244 0.00000 -0.01390 -0.01393 2.55651 D116 1.17484 0.00075 0.00000 0.02556 0.02531 1.20015 D117 1.62273 0.00184 0.00000 0.01425 0.01435 1.63707 D118 0.76016 -0.00033 0.00000 0.03178 0.03180 0.79196 D119 1.24353 0.00112 0.00000 0.02046 0.02044 1.26396 D120 -3.13916 -0.00002 0.00000 0.01917 0.01924 -3.11991 D121 -0.60335 -0.00194 0.00000 0.03380 0.03380 -0.56956 D122 1.93687 -0.00028 0.00000 0.01922 0.01934 1.95622 D123 1.48871 -0.00116 0.00000 0.02991 0.02982 1.51854 D124 2.35209 0.00077 0.00000 0.01359 0.01358 2.36568 D125 1.86575 -0.00055 0.00000 0.02497 0.02487 1.89062 D126 -0.03386 0.00054 0.00000 0.02497 0.02502 -0.00883 D127 -2.56872 0.00247 0.00000 0.01252 0.01255 -2.55617 D128 -1.16879 -0.00085 0.00000 -0.03017 -0.03005 -1.19884 D129 -1.61695 -0.00174 0.00000 -0.01949 -0.01957 -1.63652 D130 -0.75357 0.00020 0.00000 -0.03580 -0.03581 -0.78938 D131 -1.23991 -0.00112 0.00000 -0.02442 -0.02452 -1.26443 D132 -3.13952 -0.00004 0.00000 -0.02442 -0.02437 3.11930 D133 0.60880 0.00189 0.00000 -0.03687 -0.03684 0.57196 D134 -0.00166 0.00005 0.00000 0.00153 0.00163 -0.00003 D135 0.45358 0.00080 0.00000 -0.01400 -0.01361 0.43998 D136 0.01067 0.00032 0.00000 0.00692 0.00710 0.01776 D137 -0.52423 -0.00030 0.00000 0.00565 0.00588 -0.51835 D138 1.89546 0.00063 0.00000 -0.00191 -0.00171 1.89375 D139 -1.88740 -0.00120 0.00000 0.01163 0.01190 -1.87550 D140 -0.45577 -0.00077 0.00000 0.01764 0.01732 -0.43845 D141 -0.00052 -0.00002 0.00000 0.00211 0.00208 0.00156 D142 -0.44344 -0.00050 0.00000 0.02304 0.02279 -0.42065 D143 -0.97833 -0.00112 0.00000 0.02177 0.02157 -0.95677 D144 1.44135 -0.00019 0.00000 0.01420 0.01398 1.45533 D145 -2.34151 -0.00201 0.00000 0.02775 0.02759 -2.31392 D146 -0.01562 -0.00028 0.00000 -0.00416 -0.00418 -0.01981 D147 0.43962 0.00047 0.00000 -0.01970 -0.01942 0.42020 D148 -0.00330 0.00000 0.00000 0.00123 0.00128 -0.00202 D149 -0.53819 -0.00063 0.00000 -0.00004 0.00006 -0.53813 D150 1.88149 0.00031 0.00000 -0.00761 -0.00752 1.87397 D151 -1.90137 -0.00152 0.00000 0.00594 0.00608 -1.89528 D152 0.52224 0.00035 0.00000 -0.00134 -0.00146 0.52078 D153 0.97749 0.00110 0.00000 -0.01687 -0.01670 0.96079 D154 0.53457 0.00063 0.00000 0.00406 0.00401 0.53858 D155 -0.00032 0.00001 0.00000 0.00279 0.00279 0.00246 D156 2.41936 0.00094 0.00000 -0.00478 -0.00480 2.41456 D157 -1.36350 -0.00089 0.00000 0.00877 0.00881 -1.35469 D158 -1.89758 -0.00059 0.00000 0.00555 0.00539 -1.89219 D159 -1.44234 0.00016 0.00000 -0.00998 -0.00985 -1.45219 D160 -1.88525 -0.00032 0.00000 0.01094 0.01085 -1.87440 D161 -2.42015 -0.00094 0.00000 0.00967 0.00964 -2.41051 D162 -0.00046 -0.00001 0.00000 0.00211 0.00205 0.00159 D163 2.49986 -0.00184 0.00000 0.01565 0.01565 2.51552 D164 1.88440 0.00127 0.00000 -0.00905 -0.00922 1.87518 D165 2.33964 0.00202 0.00000 -0.02458 -0.02446 2.31518 D166 1.89673 0.00154 0.00000 -0.00366 -0.00376 1.89297 D167 1.36183 0.00092 0.00000 -0.00492 -0.00497 1.35686 D168 -2.50167 0.00185 0.00000 -0.01249 -0.01256 -2.51423 D169 -0.00134 0.00003 0.00000 0.00105 0.00105 -0.00030 Item Value Threshold Converged? Maximum Force 0.018231 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.118865 0.001800 NO RMS Displacement 0.019350 0.001200 NO Predicted change in Energy= 6.462527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271130 -1.352386 0.268225 2 6 0 1.275945 1.351750 0.272324 3 6 0 0.910064 0.690845 1.478534 4 6 0 0.904245 -0.693703 1.476443 5 1 0 1.127693 -2.443823 0.191526 6 1 0 1.130970 2.442619 0.199247 7 1 0 0.529700 1.277282 2.330292 8 1 0 0.522272 -1.281512 2.327116 9 6 0 2.393251 -0.766439 -0.533144 10 1 0 2.327337 -1.150332 -1.589475 11 1 0 3.370506 -1.157528 -0.132969 12 6 0 2.389615 0.765318 -0.540327 13 1 0 3.372562 1.169992 -0.168817 14 1 0 2.305200 1.136256 -1.600100 15 8 0 -2.164571 0.000948 0.200485 16 6 0 -1.469838 1.146504 -0.241902 17 6 0 -1.471570 -1.144744 -0.244030 18 6 0 -0.256766 0.723267 -0.998059 19 8 0 -1.968042 2.224662 0.046622 20 6 0 -0.256988 -0.721763 -0.998260 21 8 0 -1.970870 -2.222766 0.042964 22 1 0 0.088083 1.334322 -1.842271 23 1 0 0.087944 -1.330720 -1.844017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704144 0.000000 3 C 2.402085 1.423239 0.000000 4 C 1.424170 2.402487 1.384562 0.000000 5 H 1.103491 3.799327 3.395570 2.182627 0.000000 6 H 3.798219 1.102884 2.180387 3.393988 4.886449 7 H 3.423010 2.190356 1.101851 2.180396 4.333421 8 H 2.191996 3.424071 2.181895 1.102301 2.505643 9 C 1.498226 2.526633 2.893159 2.502173 2.222702 10 H 2.146496 3.291221 3.848542 3.410800 2.506837 11 H 2.146231 3.293619 3.473788 2.981239 2.605776 12 C 2.527733 1.498187 2.504080 2.898694 3.525144 13 H 3.312010 2.150219 3.001207 3.503260 4.269537 14 H 3.279219 2.147504 3.409220 3.844027 4.172939 15 O 3.693257 3.696888 3.400404 3.395327 4.100731 16 C 3.744008 2.801050 2.971777 3.460541 4.452581 17 C 2.797843 3.748059 3.465371 2.967822 2.938279 18 C 2.871633 2.087598 2.737892 3.078784 3.655448 19 O 4.830800 3.366953 3.561806 4.337198 5.603511 20 C 2.082502 2.874669 3.080905 2.733753 2.509666 21 O 3.364353 4.834417 4.341632 3.557975 3.109988 22 H 3.615549 2.425455 3.481015 3.974025 4.414918 23 H 2.421150 3.617443 3.975167 3.478160 2.542344 6 7 8 9 10 6 H 0.000000 7 H 2.502178 0.000000 8 H 4.332146 2.558806 0.000000 9 C 3.525308 3.981066 3.456436 0.000000 10 H 4.188092 4.948675 4.314528 1.125857 0.000000 11 H 4.252875 4.479524 3.765612 1.126108 1.791553 12 C 2.223622 3.458590 3.987319 1.531777 2.185018 13 H 2.603801 3.786677 4.512616 2.200352 2.914562 14 H 2.514567 4.315121 4.944437 2.183208 2.286720 15 O 4.101506 3.663905 3.658742 4.679834 4.970578 16 C 2.939172 3.260588 4.057538 4.320606 4.637882 17 C 4.454086 4.061825 3.256517 3.894040 4.030130 18 C 2.513070 3.464590 3.960155 3.075380 3.246187 19 O 3.110415 3.514455 4.867810 5.320122 5.702428 20 C 3.657015 3.961605 3.461024 2.691114 2.685506 21 O 5.604610 4.871864 3.509853 4.636631 4.721182 22 H 2.546317 4.196256 4.941143 3.382427 3.354351 23 H 4.415984 4.941830 4.193974 2.711318 2.261020 11 12 13 14 15 11 H 0.000000 12 C 2.196685 0.000000 13 H 2.327797 1.126040 0.000000 14 H 2.923833 1.125984 1.785769 0.000000 15 O 5.664834 4.676930 5.671234 4.950746 0.000000 16 C 5.361844 3.889697 4.843009 4.011947 1.410907 17 C 4.843367 4.317972 5.369290 4.615829 1.410835 18 C 4.176467 2.686004 3.749563 2.663960 2.366004 19 O 6.322307 4.632858 5.448009 4.707114 2.237678 20 C 3.754641 3.070117 4.176164 3.221685 2.366046 21 O 5.449403 5.318149 6.333082 5.680446 2.237686 22 H 4.461539 2.704787 3.689886 2.239081 3.320420 23 H 3.705792 3.375007 4.455174 3.325912 3.320716 16 17 18 19 20 16 C 0.000000 17 C 2.291250 0.000000 18 C 1.490788 2.352398 0.000000 19 O 1.222243 3.418167 2.504798 0.000000 20 C 2.352341 1.490968 1.445030 3.563833 0.000000 21 O 3.418211 1.222210 3.563846 4.447431 2.504906 22 H 2.241334 3.336564 1.097726 2.930576 2.249203 23 H 3.336181 2.242015 2.247962 4.521321 1.097776 21 22 23 21 O 0.000000 22 H 4.521756 0.000000 23 H 2.931751 2.665043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271181 -1.352543 0.261000 2 6 0 1.276300 1.351594 0.264123 3 6 0 0.919386 0.691145 1.473266 4 6 0 0.913412 -0.693403 1.471701 5 1 0 1.127064 -2.443992 0.185756 6 1 0 1.130893 2.442452 0.191753 7 1 0 0.545464 1.277917 2.327642 8 1 0 0.537754 -1.280876 2.325412 9 6 0 2.387335 -0.766990 -0.548945 10 1 0 2.313481 -1.151243 -1.604619 11 1 0 3.367517 -1.158042 -0.155956 12 6 0 2.383799 0.764764 -0.556633 13 1 0 3.369539 1.169466 -0.192628 14 1 0 2.291496 1.135344 -1.615874 15 8 0 -2.164794 0.001124 0.218496 16 6 0 -1.473275 1.146454 -0.229474 17 6 0 -1.475254 -1.144795 -0.230793 18 6 0 -0.265936 0.722829 -0.994539 19 8 0 -1.969197 2.224764 0.062393 20 6 0 -0.266305 -0.722201 -0.994235 21 8 0 -1.972502 -2.222665 0.060304 22 1 0 0.072649 1.333555 -1.841520 23 1 0 0.072228 -1.331488 -1.842338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2452687 0.8504279 0.6476631 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 467.3520164192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.552443175807E-01 A.U. after 18 cycles Convg = 0.7176D-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 -0.017230344 0.011648036 -0.017545152 2 6 -0.016641350 -0.011664167 -0.018205764 3 6 -0.001166304 -0.014983046 -0.000183386 4 6 -0.000107850 0.014442529 -0.000290421 5 1 0.000468427 0.000937249 -0.000057874 6 1 0.000606443 -0.000539429 -0.000236387 7 1 0.000586686 -0.001867143 -0.001022038 8 1 0.000557269 0.002141772 -0.001384316 9 6 -0.000744201 0.002421365 -0.001094294 10 1 0.000147735 0.001530614 0.001008105 11 1 -0.001681499 0.002696119 0.001705212 12 6 -0.000974234 -0.002254257 -0.001720037 13 1 -0.001785956 -0.003120388 0.002508894 14 1 -0.000179462 -0.001322478 0.000852407 15 8 0.002058627 -0.000049677 -0.000304987 16 6 -0.001045812 -0.003462006 -0.002534772 17 6 -0.000956925 0.003526401 -0.002254145 18 6 0.018900884 0.007458853 0.019850852 19 8 0.001495124 -0.003540458 0.000025379 20 6 0.019409434 -0.007412036 0.019511251 21 8 0.001457450 0.003511281 -0.000041250 22 1 -0.001569148 -0.001986882 0.000733043 23 1 -0.001604996 0.001887749 0.000679679 ------------------------------------------------------------------- Cartesian Forces: Max 0.019850852 RMS 0.007314819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017132656 RMS 0.001904267 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 1 2 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02200 -0.00854 0.00326 0.00984 0.01075 Eigenvalues --- 0.01239 0.01406 0.01483 0.02083 0.02296 Eigenvalues --- 0.02422 0.02515 0.02652 0.02883 0.03271 Eigenvalues --- 0.03316 0.03646 0.03735 0.04022 0.04297 Eigenvalues --- 0.04386 0.04910 0.04935 0.05118 0.05820 Eigenvalues --- 0.05947 0.06743 0.07253 0.07421 0.07812 Eigenvalues --- 0.07914 0.09054 0.09704 0.10612 0.11791 Eigenvalues --- 0.12971 0.14987 0.15559 0.20512 0.23236 Eigenvalues --- 0.24997 0.25011 0.25473 0.25609 0.26449 Eigenvalues --- 0.26730 0.27770 0.30103 0.31025 0.31079 Eigenvalues --- 0.31105 0.31328 0.31341 0.31732 0.33485 Eigenvalues --- 0.33638 0.33793 0.35594 0.39554 0.43127 Eigenvalues --- 0.49868 0.94897 0.95086 Eigenvectors required to have negative eigenvalues: R9 D83 D84 D82 D81 1 -0.25706 0.24399 0.22926 0.22773 0.22749 D85 R4 D22 R17 D11 1 0.22223 -0.22193 0.16269 -0.15882 0.15670 RFO step: Lambda0=4.451922620D-03 Lambda=-2.23189001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02207024 RMS(Int)= 0.00054418 Iteration 2 RMS(Cart)= 0.00031323 RMS(Int)= 0.00028474 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00028474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69129 -0.00002 0.00000 -0.00382 -0.00380 2.68749 R2 2.08530 0.00163 0.00000 0.00514 0.00477 2.09007 R3 2.83124 -0.00201 0.00000 -0.00786 -0.00785 2.82339 R4 3.93536 -0.00801 0.00000 -0.09190 -0.09172 3.84364 R5 4.57531 -0.00482 0.00000 -0.07752 -0.07748 4.49783 R6 2.68953 0.00038 0.00000 -0.00266 -0.00299 2.68654 R7 2.08415 0.00187 0.00000 0.00502 0.00499 2.08913 R8 2.83116 -0.00232 0.00000 -0.00809 -0.00833 2.82283 R9 3.94499 -0.00802 0.00000 -0.08143 -0.08143 3.86356 R10 4.58345 -0.00490 0.00000 -0.07136 -0.07133 4.51211 R11 2.61644 -0.01713 0.00000 -0.03926 -0.03924 2.57720 R12 2.08220 -0.00199 0.00000 -0.00515 -0.00515 2.07705 R13 5.17387 -0.00478 0.00000 -0.13823 -0.13847 5.03540 R14 2.08305 -0.00240 0.00000 -0.00468 -0.00468 2.07836 R15 5.16604 -0.00488 0.00000 -0.14130 -0.14155 5.02449 R16 4.74258 -0.00527 0.00000 -0.05911 -0.05845 4.68413 R17 4.74901 -0.00515 0.00000 -0.04955 -0.04950 4.69951 R18 2.12756 -0.00148 0.00000 -0.00688 -0.00688 2.12068 R19 2.12803 -0.00179 0.00000 -0.00583 -0.00583 2.12221 R20 2.89464 -0.01011 0.00000 -0.03359 -0.03346 2.86118 R21 5.08547 -0.00465 0.00000 -0.03915 -0.03923 5.04624 R22 2.12791 -0.00185 0.00000 -0.00581 -0.00581 2.12210 R23 2.12780 -0.00122 0.00000 -0.00614 -0.00614 2.12166 R24 5.07581 -0.00473 0.00000 -0.05293 -0.05287 5.02294 R25 2.66623 -0.00393 0.00000 -0.00944 -0.00944 2.65679 R26 2.66609 -0.00399 0.00000 -0.00984 -0.00984 2.65625 R27 2.81718 -0.00334 0.00000 -0.01029 -0.01028 2.80690 R28 2.30970 -0.00373 0.00000 -0.00515 -0.00515 2.30456 R29 2.81752 -0.00330 0.00000 -0.01006 -0.01006 2.80746 R30 2.30964 -0.00370 0.00000 -0.00508 -0.00508 2.30456 R31 2.73071 -0.00587 0.00000 -0.01682 -0.01697 2.71374 R32 2.07440 -0.00016 0.00000 -0.00315 -0.00320 2.07120 R33 2.07450 -0.00013 0.00000 -0.00284 -0.00253 2.07197 A1 2.07480 -0.00029 0.00000 0.00392 0.00381 2.07861 A2 2.05537 -0.00010 0.00000 0.00639 0.00643 2.06180 A3 2.22698 0.00146 0.00000 -0.02201 -0.02209 2.20488 A4 2.03420 -0.00119 0.00000 -0.01100 -0.01093 2.02327 A5 1.45523 0.00030 0.00000 0.00624 0.00656 1.46179 A6 1.46648 0.00086 0.00000 0.01317 0.01318 1.47966 A7 2.07336 -0.00028 0.00000 0.00143 0.00140 2.07476 A8 2.05900 -0.00015 0.00000 0.01271 0.01262 2.07162 A9 2.22641 0.00138 0.00000 -0.02642 -0.02639 2.20003 A10 2.03637 -0.00111 0.00000 -0.00803 -0.00797 2.02840 A11 1.45550 0.00030 0.00000 0.00400 0.00401 1.45951 A12 1.45890 0.00093 0.00000 0.00734 0.00741 1.46631 A13 2.05349 -0.00003 0.00000 0.00039 0.00021 2.05370 A14 2.09064 0.00085 0.00000 0.00919 0.00938 2.10002 A15 2.13169 -0.00084 0.00000 -0.00900 -0.00903 2.12265 A16 1.57948 0.00110 0.00000 0.00014 0.00012 1.57961 A17 2.14817 0.00029 0.00000 -0.00521 -0.00528 2.14290 A18 2.05183 0.00006 0.00000 0.00055 0.00057 2.05240 A19 2.09133 0.00082 0.00000 0.01136 0.01150 2.10283 A20 2.13358 -0.00091 0.00000 -0.01150 -0.01168 2.12190 A21 1.58421 0.00110 0.00000 0.00479 0.00491 1.58912 A22 2.14829 0.00026 0.00000 -0.00755 -0.00759 2.14071 A23 1.90143 0.00008 0.00000 -0.00172 -0.00162 1.89981 A24 1.90082 0.00128 0.00000 -0.00844 -0.00767 1.89315 A25 1.97340 -0.00107 0.00000 -0.00049 -0.00089 1.97251 A26 1.83983 -0.00015 0.00000 0.01437 0.01513 1.85497 A27 1.91393 0.00020 0.00000 0.01567 0.01578 1.92971 A28 1.35497 0.00052 0.00000 0.03864 0.03874 1.39370 A29 1.92945 -0.00027 0.00000 -0.01827 -0.01980 1.90965 A30 2.74354 -0.00028 0.00000 -0.00697 -0.00987 2.73367 A31 1.55105 0.00033 0.00000 -0.00596 -0.00609 1.54496 A32 1.97213 -0.00088 0.00000 0.00024 0.00028 1.97241 A33 1.90631 0.00135 0.00000 0.00715 0.00717 1.91348 A34 1.90270 -0.00009 0.00000 -0.00309 -0.00310 1.89960 A35 1.93452 -0.00051 0.00000 -0.00665 -0.00674 1.92778 A36 1.91136 0.00024 0.00000 0.00854 0.00857 1.91993 A37 1.55828 0.00047 0.00000 0.00896 0.00904 1.56732 A38 1.83131 -0.00004 0.00000 -0.00667 -0.00664 1.82467 A39 2.74374 -0.00016 0.00000 -0.00492 -0.00498 2.73876 A40 1.33964 0.00040 0.00000 0.00981 0.00982 1.34946 A41 1.89514 -0.00191 0.00000 -0.00630 -0.00639 1.88875 A42 1.90626 0.00126 0.00000 0.00357 0.00346 1.90972 A43 2.02805 -0.00128 0.00000 -0.00468 -0.00472 2.02334 A44 2.34879 0.00003 0.00000 0.00136 0.00133 2.35012 A45 1.90620 0.00127 0.00000 0.00345 0.00334 1.90954 A46 2.02819 -0.00127 0.00000 -0.00445 -0.00446 2.02374 A47 2.34872 0.00001 0.00000 0.00118 0.00118 2.34990 A48 1.77552 0.00053 0.00000 0.00417 0.00429 1.77980 A49 1.87680 -0.00085 0.00000 0.00307 0.00297 1.87977 A50 0.85237 0.00125 0.00000 0.01967 0.01984 0.87221 A51 0.95959 0.00055 0.00000 0.02165 0.02184 0.98143 A52 1.46192 0.00005 0.00000 -0.01401 -0.01418 1.44774 A53 1.55915 -0.00115 0.00000 -0.00141 -0.00144 1.55771 A54 2.17532 0.00185 0.00000 0.02006 0.02020 2.19552 A55 0.88154 0.00050 0.00000 0.00689 0.00691 0.88846 A56 1.58424 0.00026 0.00000 0.00596 0.00599 1.59024 A57 2.32446 0.00005 0.00000 0.00853 0.00839 2.33285 A58 1.38176 0.00074 0.00000 -0.00460 -0.00456 1.37720 A59 2.36147 0.00051 0.00000 0.00811 0.00815 2.36962 A60 1.58663 -0.00043 0.00000 -0.00435 -0.00444 1.58219 A61 1.38251 0.00078 0.00000 0.00223 0.00222 1.38474 A62 1.85860 -0.00031 0.00000 -0.00060 -0.00057 1.85803 A63 2.08022 0.00003 0.00000 0.00110 0.00106 2.08128 A64 2.16108 -0.00037 0.00000 -0.00581 -0.00583 2.15525 A65 1.77645 0.00046 0.00000 0.00282 0.00294 1.77940 A66 1.87824 -0.00079 0.00000 0.00469 0.00484 1.88308 A67 0.85465 0.00115 0.00000 0.02123 0.02143 0.87609 A68 0.95867 0.00055 0.00000 0.01840 0.01862 0.97729 A69 1.46160 0.00004 0.00000 -0.01124 -0.01138 1.45022 A70 1.56034 -0.00105 0.00000 -0.00354 -0.00363 1.55671 A71 2.17687 0.00180 0.00000 0.02198 0.02217 2.19905 A72 0.88060 0.00049 0.00000 0.00534 0.00529 0.88589 A73 1.58577 0.00022 0.00000 0.00202 0.00205 1.58782 A74 2.32680 0.00007 0.00000 0.01105 0.01104 2.33784 A75 1.38091 0.00078 0.00000 -0.00086 -0.00088 1.38002 A76 2.36046 0.00050 0.00000 0.00460 0.00461 2.36507 A77 1.58722 -0.00037 0.00000 0.00130 0.00137 1.58859 A78 1.38423 0.00075 0.00000 0.00064 0.00058 1.38480 A79 1.85850 -0.00031 0.00000 -0.00046 -0.00050 1.85800 A80 2.08097 0.00003 0.00000 0.00267 0.00262 2.08359 A81 2.15889 -0.00040 0.00000 -0.00883 -0.00880 2.15010 D1 -2.98076 -0.00154 0.00000 -0.01561 -0.01562 -2.99638 D2 0.04181 -0.00191 0.00000 -0.01265 -0.01271 0.02910 D3 0.68202 0.00202 0.00000 -0.01094 -0.01096 0.67106 D4 -2.57859 0.00165 0.00000 -0.00798 -0.00806 -2.58665 D5 -1.14853 -0.00024 0.00000 -0.01976 -0.01951 -1.16804 D6 1.87404 -0.00061 0.00000 -0.01680 -0.01660 1.85744 D7 -2.79568 -0.00119 0.00000 -0.02263 -0.02269 -2.81837 D8 1.48917 -0.00174 0.00000 -0.03423 -0.03564 1.45354 D9 -0.66299 -0.00160 0.00000 -0.00417 -0.00424 -0.66723 D10 0.85503 0.00204 0.00000 -0.02236 -0.02238 0.83265 D11 -1.14330 0.00148 0.00000 -0.03396 -0.03533 -1.17863 D12 2.98772 0.00163 0.00000 -0.00390 -0.00393 2.98379 D13 -0.53282 0.00100 0.00000 -0.03859 -0.03866 -0.57148 D14 -2.53115 0.00045 0.00000 -0.05019 -0.05161 -2.58276 D15 1.59987 0.00060 0.00000 -0.02012 -0.02021 1.57966 D16 2.97031 0.00157 0.00000 0.00854 0.00839 2.97869 D17 -0.04386 0.00184 0.00000 0.00414 0.00416 -0.03971 D18 -0.68293 -0.00194 0.00000 0.01884 0.01885 -0.66408 D19 2.58608 -0.00167 0.00000 0.01444 0.01462 2.60070 D20 1.13947 0.00032 0.00000 0.02171 0.02136 1.16083 D21 -1.87470 0.00059 0.00000 0.01731 0.01713 -1.85757 D22 0.64237 0.00148 0.00000 -0.03254 -0.03265 0.60972 D23 -1.51950 0.00176 0.00000 -0.02943 -0.02946 -1.54896 D24 2.77184 0.00113 0.00000 -0.02368 -0.02373 2.74811 D25 -3.00008 -0.00172 0.00000 -0.01986 -0.01992 -3.02001 D26 1.12123 -0.00144 0.00000 -0.01675 -0.01674 1.10449 D27 -0.87061 -0.00206 0.00000 -0.01100 -0.01101 -0.88163 D28 -1.61638 -0.00065 0.00000 -0.00972 -0.00987 -1.62625 D29 2.50493 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-1.95915 D66 0.01572 0.00006 0.00000 0.03048 0.03052 0.04624 D67 1.33640 0.00064 0.00000 0.04336 0.04352 1.37992 D68 -2.12163 -0.00071 0.00000 0.04894 0.04892 -2.07271 D69 0.02466 0.00002 0.00000 0.05346 0.05343 0.07809 D70 2.03696 -0.00017 0.00000 0.04660 0.04653 2.08348 D71 -2.92555 0.00041 0.00000 0.05948 0.05953 -2.86602 D72 0.80624 -0.00114 0.00000 -0.00453 -0.00457 0.80167 D73 2.95253 -0.00041 0.00000 -0.00001 -0.00007 2.95246 D74 -1.31836 -0.00060 0.00000 -0.00687 -0.00697 -1.32533 D75 0.00232 -0.00002 0.00000 0.00601 0.00604 0.00836 D76 2.80527 0.00096 0.00000 -0.02012 -0.02011 2.78516 D77 1.71305 -0.00009 0.00000 -0.03637 -0.03636 1.67669 D78 2.34792 0.00059 0.00000 -0.02774 -0.02785 2.32007 D79 -1.93143 -0.00005 0.00000 -0.02475 -0.02480 -1.95623 D80 0.23562 -0.00045 0.00000 -0.03413 -0.03416 0.20147 D81 1.05285 0.00018 0.00000 -0.14771 -0.14721 0.90564 D82 -0.03937 -0.00087 0.00000 -0.16396 -0.16345 -0.20283 D83 0.59550 -0.00019 0.00000 -0.15533 -0.15495 0.44056 D84 2.59933 -0.00083 0.00000 -0.15234 -0.15190 2.44744 D85 -1.51680 -0.00123 0.00000 -0.16172 -0.16125 -1.67805 D86 -1.55080 0.00103 0.00000 -0.00653 -0.00647 -1.55727 D87 -2.64303 -0.00002 0.00000 -0.02278 -0.02271 -2.66574 D88 -2.00815 0.00066 0.00000 -0.01415 -0.01420 -2.02235 D89 -0.00432 0.00002 0.00000 -0.01116 -0.01116 -0.01547 D90 2.16273 -0.00038 0.00000 -0.02054 -0.02051 2.14222 D91 1.54114 -0.00105 0.00000 -0.00913 -0.00925 1.53189 D92 2.62944 0.00013 0.00000 0.00264 0.00250 2.63194 D93 1.99948 -0.00068 0.00000 -0.01303 -0.01314 1.98634 D94 -0.00433 0.00002 0.00000 -0.01119 -0.01121 -0.01554 D95 -2.17394 0.00040 0.00000 -0.00594 -0.00597 -2.17991 D96 -1.12375 -0.00011 0.00000 0.00216 0.00213 -1.12161 D97 -0.03545 0.00108 0.00000 0.01394 0.01388 -0.02157 D98 -0.66541 0.00027 0.00000 -0.00174 -0.00175 -0.66716 D99 -2.66922 0.00097 0.00000 0.00011 0.00017 -2.66904 D100 1.44436 0.00135 0.00000 0.00535 0.00541 1.44977 D101 -2.81781 -0.00096 0.00000 -0.00359 -0.00359 -2.82140 D102 -1.72951 0.00023 0.00000 0.00819 0.00816 -1.72136 D103 -2.35947 -0.00059 0.00000 -0.00749 -0.00748 -2.36696 D104 1.91990 0.00011 0.00000 -0.00564 -0.00556 1.91435 D105 -0.24971 0.00049 0.00000 -0.00040 -0.00032 -0.25003 D106 -0.01180 0.00001 0.00000 -0.02143 -0.02135 -0.03315 D107 3.11746 0.00035 0.00000 -0.00386 -0.00382 3.11364 D108 0.01282 -0.00001 0.00000 0.02473 0.02466 0.03748 D109 -3.11809 -0.00031 0.00000 0.01100 0.01097 -3.10712 D110 -1.95697 0.00083 0.00000 0.00486 0.00488 -1.95209 D111 -1.52005 0.00115 0.00000 0.01534 0.01541 -1.50464 D112 -2.36516 -0.00008 0.00000 -0.00202 -0.00195 -2.36711 D113 -1.89316 0.00070 0.00000 0.01190 0.01199 -1.88116 D114 0.00615 0.00000 0.00000 0.00972 0.00970 0.01585 D115 2.55651 -0.00107 0.00000 0.00000 -0.00001 2.55650 D116 1.20015 0.00041 0.00000 -0.01721 -0.01722 1.18293 D117 1.63707 0.00073 0.00000 -0.00673 -0.00669 1.63038 D118 0.79196 -0.00049 0.00000 -0.02409 -0.02405 0.76791 D119 1.26396 0.00029 0.00000 -0.01017 -0.01011 1.25386 D120 -3.11991 -0.00042 0.00000 -0.01235 -0.01240 -3.13231 D121 -0.56956 -0.00149 0.00000 -0.02207 -0.02211 -0.59166 D122 1.95622 -0.00080 0.00000 -0.01229 -0.01213 1.94409 D123 1.51854 -0.00106 0.00000 -0.02549 -0.02566 1.49288 D124 2.36568 0.00007 0.00000 -0.00562 -0.00565 2.36003 D125 1.89062 -0.00061 0.00000 -0.01393 -0.01387 1.87675 D126 -0.00883 0.00000 0.00000 -0.01844 -0.01848 -0.02732 D127 -2.55617 0.00110 0.00000 -0.00574 -0.00577 -2.56194 D128 -1.19884 -0.00043 0.00000 0.00496 0.00513 -1.19371 D129 -1.63652 -0.00070 0.00000 -0.00824 -0.00840 -1.64492 D130 -0.78938 0.00043 0.00000 0.01163 0.01161 -0.77777 D131 -1.26443 -0.00025 0.00000 0.00332 0.00339 -1.26104 D132 3.11930 0.00036 0.00000 -0.00119 -0.00123 3.11807 D133 0.57196 0.00146 0.00000 0.01151 0.01149 0.58345 D134 -0.00003 0.00005 0.00000 0.00593 0.00587 0.00584 D135 0.43998 0.00036 0.00000 0.02365 0.02395 0.46393 D136 0.01776 0.00006 0.00000 0.00163 0.00166 0.01942 D137 -0.51835 -0.00017 0.00000 0.00538 0.00547 -0.51288 D138 1.89375 0.00011 0.00000 0.01088 0.01101 1.90476 D139 -1.87550 -0.00087 0.00000 0.00260 0.00276 -1.87275 D140 -0.43845 -0.00033 0.00000 -0.01482 -0.01517 -0.45362 D141 0.00156 -0.00002 0.00000 0.00290 0.00291 0.00447 D142 -0.42065 -0.00032 0.00000 -0.01912 -0.01938 -0.44004 D143 -0.95677 -0.00055 0.00000 -0.01538 -0.01557 -0.97234 D144 1.45533 -0.00028 0.00000 -0.00987 -0.01003 1.44530 D145 -2.31392 -0.00125 0.00000 -0.01815 -0.01828 -2.33221 D146 -0.01981 0.00004 0.00000 0.01362 0.01357 -0.00624 D147 0.42020 0.00035 0.00000 0.03134 0.03165 0.45185 D148 -0.00202 0.00005 0.00000 0.00932 0.00936 0.00734 D149 -0.53813 -0.00018 0.00000 0.01306 0.01317 -0.52496 D150 1.87397 0.00010 0.00000 0.01857 0.01871 1.89268 D151 -1.89528 -0.00088 0.00000 0.01028 0.01046 -1.88483 D152 0.52078 0.00020 0.00000 0.00692 0.00675 0.52753 D153 0.96079 0.00051 0.00000 0.02463 0.02483 0.98562 D154 0.53858 0.00021 0.00000 0.00262 0.00254 0.54112 D155 0.00246 -0.00002 0.00000 0.00636 0.00635 0.00881 D156 2.41456 0.00025 0.00000 0.01186 0.01189 2.42646 D157 -1.35469 -0.00072 0.00000 0.00358 0.00364 -1.35105 D158 -1.89219 -0.00005 0.00000 0.00021 0.00003 -1.89217 D159 -1.45219 0.00026 0.00000 0.01792 0.01811 -1.43407 D160 -1.87440 -0.00004 0.00000 -0.00409 -0.00418 -1.87858 D161 -2.41051 -0.00027 0.00000 -0.00035 -0.00037 -2.41089 D162 0.00159 0.00000 0.00000 0.00515 0.00517 0.00676 D163 2.51552 -0.00097 0.00000 -0.00313 -0.00308 2.51243 D164 1.87518 0.00090 0.00000 0.00741 0.00719 1.88237 D165 2.31518 0.00121 0.00000 0.02513 0.02528 2.34046 D166 1.89297 0.00091 0.00000 0.00311 0.00298 1.89595 D167 1.35686 0.00068 0.00000 0.00685 0.00679 1.36365 D168 -2.51423 0.00096 0.00000 0.01235 0.01233 -2.50189 D169 -0.00030 -0.00002 0.00000 0.00407 0.00408 0.00378 Item Value Threshold Converged? Maximum Force 0.017133 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.124276 0.001800 NO RMS Displacement 0.022130 0.001200 NO Predicted change in Energy=-7.968782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260232 -1.341474 0.244859 2 6 0 1.273591 1.341188 0.252718 3 6 0 0.874552 0.680119 1.446393 4 6 0 0.862928 -0.683621 1.441483 5 1 0 1.129149 -2.436733 0.164283 6 1 0 1.142913 2.436537 0.179832 7 1 0 0.478550 1.256705 2.294218 8 1 0 0.456508 -1.259120 2.286014 9 6 0 2.393887 -0.760119 -0.535592 10 1 0 2.361828 -1.168373 -1.580422 11 1 0 3.357519 -1.121194 -0.085904 12 6 0 2.383964 0.753787 -0.555616 13 1 0 3.367794 1.157468 -0.194823 14 1 0 2.297965 1.123360 -1.612285 15 8 0 -2.128698 -0.002764 0.244402 16 6 0 -1.445099 1.138617 -0.210058 17 6 0 -1.447776 -1.139038 -0.225716 18 6 0 -0.240865 0.721812 -0.973174 19 8 0 -1.937574 2.211800 0.094856 20 6 0 -0.239166 -0.714229 -0.978005 21 8 0 -1.946148 -2.215289 0.058075 22 1 0 0.092103 1.329798 -1.822155 23 1 0 0.099716 -1.311187 -1.832976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.682706 0.000000 3 C 2.383121 1.421655 0.000000 4 C 1.422157 2.383622 1.363797 0.000000 5 H 1.106015 3.781715 3.379851 2.185296 0.000000 6 H 3.780391 1.105522 2.182017 3.377208 4.873314 7 H 3.400210 2.192475 1.099125 2.154011 4.312933 8 H 2.195237 3.400517 2.154152 1.099822 2.518126 9 C 1.494072 2.508383 2.882868 2.501703 2.213690 10 H 2.138955 3.292804 3.845844 3.407873 2.484397 11 H 2.134605 3.243570 3.428962 2.957594 2.599782 12 C 2.508715 1.493778 2.508344 2.892767 3.503175 13 H 3.298462 2.149357 3.022864 3.513042 4.249562 14 H 3.255961 2.138932 3.402658 3.827534 4.146877 15 O 3.643761 3.658120 3.306150 3.293387 4.067456 16 C 3.698191 2.765225 2.887011 3.372703 4.421540 17 C 2.756035 3.712984 3.390942 2.885534 2.911470 18 C 2.827374 2.044508 2.664619 3.004025 3.625900 19 O 4.782701 3.330836 3.475739 4.247315 5.569424 20 C 2.033968 2.833346 3.010362 2.658847 2.478735 21 O 3.328561 4.801368 4.274010 3.485790 3.085089 22 H 3.573901 2.387706 3.423115 3.911440 4.382711 23 H 2.380150 3.572562 3.914069 3.420295 2.513092 6 7 8 9 10 6 H 0.000000 7 H 2.510778 0.000000 8 H 4.308716 2.515935 0.000000 9 C 3.506476 3.967861 3.458887 0.000000 10 H 4.192806 4.943741 4.311357 1.122215 0.000000 11 H 4.199112 4.428074 3.749784 1.123023 1.796443 12 C 2.216470 3.464835 3.980169 1.514071 2.178398 13 H 2.593546 3.814827 4.524383 2.177558 2.888146 14 H 2.504050 4.311475 4.925841 2.171626 2.292844 15 O 4.081397 3.547640 3.525607 4.651425 4.985324 16 C 2.921372 3.160026 3.949130 4.295229 4.657553 17 C 4.434058 3.974969 3.154283 3.872722 4.043411 18 C 2.486875 3.388143 3.877206 3.054425 3.273463 19 O 3.089843 3.403977 4.751852 5.290683 5.719877 20 C 3.630159 3.886790 3.381521 2.670356 2.708195 21 O 5.585392 4.788970 3.413316 4.615828 4.726454 22 H 2.517345 4.135119 4.869532 3.364700 3.383925 23 H 4.380079 4.875584 4.134742 2.692602 2.280643 11 12 13 14 15 11 H 0.000000 12 C 2.164253 0.000000 13 H 2.281287 1.122965 0.000000 14 H 2.913849 1.122733 1.776203 0.000000 15 O 5.608793 4.645053 5.634757 4.930597 0.000000 16 C 5.309171 3.863837 4.812954 3.997125 1.405913 17 C 4.807361 4.286473 5.335223 4.590380 1.405625 18 C 4.139116 2.658027 3.717263 2.648653 2.360384 19 O 6.259356 4.607018 5.416869 4.694553 2.227822 20 C 3.727949 3.035506 4.138452 3.196260 2.360253 21 O 5.417255 5.286011 6.299003 5.652361 2.227848 22 H 4.436763 2.681145 3.661702 2.225419 3.313357 23 H 3.701573 3.333701 4.411138 3.287556 3.315615 16 17 18 19 20 16 C 0.000000 17 C 2.277710 0.000000 18 C 1.485346 2.340532 0.000000 19 O 1.219519 3.401586 2.497915 0.000000 20 C 2.340312 1.485644 1.436050 3.549264 0.000000 21 O 3.401710 1.219520 3.549370 4.427251 2.498086 22 H 2.235710 3.318884 1.096031 2.927875 2.236152 23 H 3.319919 2.237778 2.233460 4.503169 1.096438 21 22 23 21 O 0.000000 22 H 4.500820 0.000000 23 H 2.928999 2.641018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245003 -1.342247 0.268905 2 6 0 1.265192 1.340363 0.258551 3 6 0 0.846092 0.688546 1.450437 4 6 0 0.831010 -0.675162 1.454711 5 1 0 1.112339 -2.437708 0.193837 6 1 0 1.138493 2.435504 0.176139 7 1 0 0.438565 1.271955 2.288072 8 1 0 0.410132 -1.243805 2.296802 9 6 0 2.392055 -0.769115 -0.497935 10 1 0 2.375045 -1.184492 -1.540307 11 1 0 3.347702 -1.129470 -0.030962 12 6 0 2.386366 0.744637 -0.528502 13 1 0 3.365561 1.148353 -0.155352 14 1 0 2.317621 1.107118 -1.588885 15 8 0 -2.140036 0.004847 0.206966 16 6 0 -1.446558 1.141361 -0.244717 17 6 0 -1.454897 -1.136334 -0.244777 18 6 0 -0.231790 0.716304 -0.986282 19 8 0 -1.940891 2.217845 0.045186 20 6 0 -0.233739 -0.719736 -0.981227 21 8 0 -1.960372 -2.209358 0.038673 22 1 0 0.115798 1.317584 -1.834178 23 1 0 0.116731 -1.323423 -1.826749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679754 0.8707024 0.6594091 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 470.1549773635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.603445448423E-01 A.U. after 14 cycles Convg = 0.3696D-08 -V/T = 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024684993 0.003247720 -0.026495566 2 6 -0.023683756 -0.003346473 -0.026338967 3 6 0.000180987 0.001434686 0.008380218 4 6 0.000305127 -0.001734851 0.009408090 5 1 0.000569345 0.001544078 0.001182656 6 1 0.000968421 -0.001324265 0.000800767 7 1 0.000224158 0.001293024 0.000355263 8 1 0.000380379 -0.001147120 -0.000165126 9 6 0.002663394 -0.005822522 0.001194332 10 1 0.000614660 0.000925629 -0.001187679 11 1 0.001098242 -0.000517545 0.001160861 12 6 0.002088988 0.006946073 -0.002548057 13 1 0.000398135 -0.000992605 0.003706537 14 1 -0.000559683 -0.000375882 -0.001987493 15 8 -0.002738940 -0.000018215 0.000742248 16 6 -0.001979382 -0.000193230 -0.000792329 17 6 -0.002081706 0.000190990 -0.000782921 18 6 0.026629709 0.024522934 0.018376883 19 8 -0.001420769 0.003804261 0.000963523 20 6 0.027888330 -0.024548824 0.017608517 21 8 -0.001296140 -0.003776933 0.000988695 22 1 -0.002714304 -0.000801619 -0.002323742 23 1 -0.002850201 0.000690689 -0.002246712 ------------------------------------------------------------------- Cartesian Forces: Max 0.027888330 RMS 0.009560236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013649840 RMS 0.001972684 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01380 -0.00693 0.00321 0.00984 0.01072 Eigenvalues --- 0.01316 0.01448 0.01505 0.01980 0.02320 Eigenvalues --- 0.02495 0.02555 0.02681 0.02905 0.03287 Eigenvalues --- 0.03372 0.03638 0.03724 0.04026 0.04260 Eigenvalues --- 0.04395 0.04895 0.04913 0.05101 0.05786 Eigenvalues --- 0.05937 0.06685 0.07157 0.07414 0.07764 Eigenvalues --- 0.07885 0.08702 0.09623 0.10473 0.11848 Eigenvalues --- 0.13016 0.14914 0.15614 0.20475 0.23222 Eigenvalues --- 0.25000 0.25014 0.25359 0.25491 0.26407 Eigenvalues --- 0.26603 0.27646 0.30056 0.30953 0.31051 Eigenvalues --- 0.31113 0.31331 0.31345 0.31705 0.33476 Eigenvalues --- 0.33631 0.33795 0.35732 0.39416 0.43101 Eigenvalues --- 0.52133 0.94897 0.95285 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R5 R17 1 -0.36463 -0.34766 -0.24667 -0.23472 -0.22524 R16 R13 R15 R24 R21 1 -0.21124 -0.19406 -0.18811 -0.16589 -0.15872 RFO step: Lambda0=1.797562502D-02 Lambda=-7.66005962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.01815920 RMS(Int)= 0.00257868 Iteration 2 RMS(Cart)= 0.00102591 RMS(Int)= 0.00068248 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00068244 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68749 0.00651 0.00000 -0.01360 -0.01315 2.67434 R2 2.09007 0.00037 0.00000 -0.00124 -0.00176 2.08830 R3 2.82339 0.00298 0.00000 -0.00522 -0.00485 2.81854 R4 3.84364 -0.00920 0.00000 0.12251 0.12235 3.96599 R5 4.49783 -0.00505 0.00000 0.08951 0.08938 4.58721 R6 2.68654 0.00660 0.00000 -0.01365 -0.01392 2.67262 R7 2.08913 0.00051 0.00000 -0.00047 -0.00054 2.08860 R8 2.82283 0.00224 0.00000 -0.00590 -0.00587 2.81696 R9 3.86356 -0.00916 0.00000 0.11727 0.11690 3.98046 R10 4.51211 -0.00505 0.00000 0.08739 0.08725 4.59936 R11 2.57720 0.00550 0.00000 -0.00080 -0.00084 2.57637 R12 2.07705 0.00087 0.00000 -0.00125 -0.00125 2.07579 R13 5.03540 -0.00131 0.00000 0.07896 0.07857 5.11397 R14 2.07836 0.00033 0.00000 -0.00182 -0.00182 2.07654 R15 5.02449 -0.00137 0.00000 0.08106 0.08034 5.10483 R16 4.68413 -0.00521 0.00000 0.08137 0.08245 4.76658 R17 4.69951 -0.00521 0.00000 0.07647 0.07644 4.77596 R18 2.12068 0.00075 0.00000 0.00314 0.00314 2.12382 R19 2.12221 0.00157 0.00000 -0.00183 -0.00183 2.12038 R20 2.86118 0.00672 0.00000 -0.00565 -0.00509 2.85609 R21 5.04624 -0.00316 0.00000 0.03405 0.03427 5.08051 R22 2.12210 0.00118 0.00000 -0.00139 -0.00139 2.12071 R23 2.12166 0.00179 0.00000 0.00166 0.00166 2.12332 R24 5.02294 -0.00361 0.00000 0.05892 0.05899 5.08193 R25 2.65679 0.00493 0.00000 -0.00274 -0.00273 2.65406 R26 2.65625 0.00489 0.00000 -0.00238 -0.00239 2.65386 R27 2.80690 0.00373 0.00000 -0.00447 -0.00446 2.80244 R28 2.30456 0.00416 0.00000 -0.00101 -0.00101 2.30354 R29 2.80746 0.00372 0.00000 -0.00409 -0.00410 2.80336 R30 2.30456 0.00409 0.00000 -0.00100 -0.00100 2.30356 R31 2.71374 0.01365 0.00000 -0.01419 -0.01471 2.69903 R32 2.07120 0.00252 0.00000 -0.00072 -0.00066 2.07054 R33 2.07197 0.00259 0.00000 -0.00113 -0.00017 2.07180 A1 2.07861 -0.00059 0.00000 0.00188 0.00107 2.07967 A2 2.06180 -0.00162 0.00000 0.01281 0.01204 2.07384 A3 2.20488 0.00227 0.00000 -0.01729 -0.01747 2.18742 A4 2.02327 0.00019 0.00000 0.01262 0.01247 2.03574 A5 1.46179 0.00094 0.00000 -0.00976 -0.00906 1.45273 A6 1.47966 0.00083 0.00000 -0.02193 -0.02173 1.45793 A7 2.07476 -0.00054 0.00000 0.00511 0.00477 2.07953 A8 2.07162 -0.00156 0.00000 0.00413 0.00365 2.07527 A9 2.20003 0.00224 0.00000 -0.01530 -0.01525 2.18478 A10 2.02840 0.00021 0.00000 0.00959 0.00952 2.03793 A11 1.45951 0.00087 0.00000 -0.00724 -0.00714 1.45237 A12 1.46631 0.00084 0.00000 -0.01231 -0.01220 1.45411 A13 2.05370 -0.00030 0.00000 0.00577 0.00561 2.05931 A14 2.10002 0.00055 0.00000 0.00209 0.00205 2.10207 A15 2.12265 -0.00037 0.00000 -0.00592 -0.00586 2.11679 A16 1.57961 0.00089 0.00000 0.00052 0.00050 1.58011 A17 2.14290 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-0.01679 2.40966 D157 -1.35105 -0.00064 0.00000 0.00059 0.00062 -1.35043 D158 -1.89217 -0.00052 0.00000 -0.00229 -0.00250 -1.89467 D159 -1.43407 0.00064 0.00000 -0.01186 -0.01167 -1.44575 D160 -1.87858 -0.00045 0.00000 -0.00025 -0.00031 -1.87890 D161 -2.41089 -0.00115 0.00000 -0.00034 -0.00019 -2.41108 D162 0.00676 0.00004 0.00000 -0.00712 -0.00700 -0.00025 D163 2.51243 -0.00177 0.00000 0.01032 0.01041 2.52284 D164 1.88237 0.00119 0.00000 -0.01907 -0.01937 1.86300 D165 2.34046 0.00235 0.00000 -0.02864 -0.02853 2.31193 D166 1.89595 0.00126 0.00000 -0.01703 -0.01717 1.87878 D167 1.36365 0.00056 0.00000 -0.01712 -0.01705 1.34660 D168 -2.50189 0.00175 0.00000 -0.02390 -0.02387 -2.52576 D169 0.00378 -0.00006 0.00000 -0.00646 -0.00645 -0.00267 Item Value Threshold Converged? Maximum Force 0.013650 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.157968 0.001800 NO RMS Displacement 0.018984 0.001200 NO Predicted change in Energy= 6.268789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290881 -1.346795 0.277312 2 6 0 1.294563 1.347366 0.281931 3 6 0 0.884050 0.681819 1.460379 4 6 0 0.882351 -0.681533 1.457700 5 1 0 1.147584 -2.439684 0.198175 6 1 0 1.148593 2.440010 0.202109 7 1 0 0.483807 1.251048 2.310322 8 1 0 0.479954 -1.250717 2.307167 9 6 0 2.392462 -0.756094 -0.536436 10 1 0 2.310039 -1.131542 -1.592537 11 1 0 3.376615 -1.150817 -0.169497 12 6 0 2.391995 0.755281 -0.534876 13 1 0 3.379876 1.148826 -0.176243 14 1 0 2.303962 1.132307 -1.589676 15 8 0 -2.152576 0.000891 0.215350 16 6 0 -1.461717 1.136576 -0.237927 17 6 0 -1.461391 -1.135812 -0.234540 18 6 0 -0.257603 0.713255 -0.993013 19 8 0 -1.956303 2.212212 0.052438 20 6 0 -0.256927 -0.715010 -0.991439 21 8 0 -1.954993 -2.210712 0.060217 22 1 0 0.091610 1.322973 -1.833737 23 1 0 0.091040 -1.325799 -1.832770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694167 0.000000 3 C 2.383365 1.414288 0.000000 4 C 1.415198 2.380920 1.363355 0.000000 5 H 1.105081 3.790827 3.377335 2.178956 0.000000 6 H 3.790223 1.105238 2.178178 3.375117 4.879696 7 H 3.396069 2.186543 1.098463 2.149574 4.303867 8 H 2.187954 3.393405 2.148264 1.098858 2.511418 9 C 1.491507 2.509910 2.886203 2.502513 2.218975 10 H 2.140410 3.269527 3.826489 3.397756 2.503835 11 H 2.142040 3.283236 3.496845 3.014855 2.600951 12 C 2.508151 1.490669 2.502066 2.883369 3.506241 13 H 3.285991 2.144265 3.020890 3.501088 4.242727 14 H 3.264647 2.137300 3.394396 3.820666 4.158454 15 O 3.698309 3.701378 3.351844 3.349615 4.104602 16 C 3.742913 2.812787 2.931497 3.416918 4.448401 17 C 2.807402 3.745424 3.417254 2.926290 2.948571 18 C 2.873209 2.106371 2.706195 3.041533 3.651644 19 O 4.822996 3.371759 3.520228 4.290277 5.594237 20 C 2.098711 2.877845 3.043743 2.701362 2.522366 21 O 3.365885 4.823763 4.288048 3.513100 3.114072 22 H 3.608661 2.433875 3.448223 3.934066 4.404695 23 H 2.427448 3.614725 3.937540 3.445061 2.545930 6 7 8 9 10 6 H 0.000000 7 H 2.510005 0.000000 8 H 4.301140 2.501770 0.000000 9 C 3.508239 3.971852 3.462429 0.000000 10 H 4.162414 4.923836 4.309421 1.123879 0.000000 11 H 4.242194 4.504086 3.812412 1.122055 1.778482 12 C 2.219799 3.461519 3.969526 1.511376 2.164593 13 H 2.605558 3.818464 4.509399 2.175649 2.889726 14 H 2.501092 4.305467 4.918454 2.164072 2.263858 15 O 4.104533 3.591979 3.587817 4.668574 4.946291 16 C 2.950643 3.208075 3.993339 4.304185 4.604940 17 C 4.448503 3.994649 3.200359 3.884264 4.008473 18 C 2.527328 3.427963 3.910545 3.064359 3.217995 19 O 3.116836 3.460637 4.796980 5.298053 5.664654 20 C 3.654339 3.913528 3.422101 2.688490 2.669107 21 O 5.592995 4.795259 3.449542 4.623015 4.699649 22 H 2.551403 4.163198 4.890989 3.361463 3.317265 23 H 4.409134 4.894856 4.158842 2.702145 2.240402 11 12 13 14 15 11 H 0.000000 12 C 2.176278 0.000000 13 H 2.299655 1.122232 0.000000 14 H 2.894848 1.123611 1.776417 0.000000 15 O 5.660962 4.667448 5.663844 4.939530 0.000000 16 C 5.352225 3.883898 4.842002 4.000948 1.404466 17 C 4.838466 4.302908 5.353582 4.599852 1.404363 18 C 4.166591 2.689243 3.753411 2.663311 2.357653 19 O 6.308663 4.623341 5.445906 4.691757 2.225983 20 C 3.750752 3.063820 4.167106 3.213817 2.358462 21 O 5.440790 5.295994 6.308981 5.660090 2.225825 22 H 4.436281 2.702052 3.686504 2.233925 3.314066 23 H 3.686746 3.363007 4.436698 3.316383 3.314924 16 17 18 19 20 16 C 0.000000 17 C 2.272391 0.000000 18 C 1.482985 2.333117 0.000000 19 O 1.218983 3.396551 2.495079 0.000000 20 C 2.334025 1.483477 1.428267 3.542060 0.000000 21 O 3.396549 1.218989 3.541188 4.422931 2.495302 22 H 2.234766 3.318865 1.095684 2.922730 2.232559 23 H 3.319318 2.236174 2.232596 4.501460 1.096349 21 22 23 21 O 0.000000 22 H 4.501397 0.000000 23 H 2.924504 2.648772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286181 1.346612 0.274617 2 6 0 -1.288748 -1.347545 0.281615 3 6 0 -0.878508 -0.680788 1.459473 4 6 0 -0.877373 0.682561 1.455591 5 1 0 -1.143337 2.439491 0.194515 6 1 0 -1.142325 -2.440198 0.202757 7 1 0 -0.478027 -1.249101 2.309917 8 1 0 -0.475209 1.252662 2.304554 9 6 0 -2.387520 0.754737 -0.538605 10 1 0 -2.305256 1.129286 -1.595038 11 1 0 -3.371836 1.149376 -0.172012 12 6 0 -2.386427 -0.756635 -0.535712 13 1 0 -3.374145 -1.150273 -0.176728 14 1 0 -2.298240 -1.134556 -1.590179 15 8 0 2.157833 0.000298 0.213835 16 6 0 1.467444 -1.136072 -0.238438 17 6 0 1.466176 1.136318 -0.237057 18 6 0 0.263152 -0.713917 -0.993893 19 8 0 1.962475 -2.211246 0.052875 20 6 0 0.261884 0.714349 -0.993580 21 8 0 1.959334 2.211682 0.056750 22 1 0 -0.085811 -1.324521 -1.834078 23 1 0 -0.086338 1.324250 -1.835449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624921 0.8569993 0.6534212 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 468.9339108269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.532013949074E-01 A.U. after 18 cycles Convg = 0.6368D-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 -0.018181407 0.002221640 -0.016512894 2 6 -0.018203150 -0.001633588 -0.016747405 3 6 0.002116747 0.013238960 0.003674680 4 6 0.002027524 -0.013835660 0.004036681 5 1 0.000814631 0.001724472 0.000210855 6 1 0.001013205 -0.001848019 0.000125153 7 1 -0.001293497 0.001823330 0.000462169 8 1 -0.001160945 -0.001909258 0.000193300 9 6 0.000630654 -0.008134786 -0.003116854 10 1 -0.000446026 -0.000137839 -0.001308693 11 1 0.001136586 0.000738291 0.003787514 12 6 0.001337142 0.008291738 -0.003891499 13 1 0.000939737 -0.000676293 0.004097831 14 1 -0.000407338 0.000160391 -0.001742177 15 8 -0.003371106 -0.000059457 0.002303076 16 6 -0.000924082 0.001644964 -0.000313347 17 6 -0.001026834 -0.001824408 -0.000207197 18 6 0.019806595 0.014395574 0.010743691 19 8 -0.001976522 0.005543800 0.001479442 20 6 0.019895771 -0.014381618 0.010687382 21 8 -0.001982702 -0.005530774 0.001432898 22 1 -0.000241431 -0.000178633 0.000206788 23 1 -0.000503551 0.000367171 0.000398607 ------------------------------------------------------------------- Cartesian Forces: Max 0.019895771 RMS 0.006997180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014541879 RMS 0.001848055 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 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03296 -0.00247 0.00304 0.00954 0.00987 Eigenvalues --- 0.01078 0.01377 0.01534 0.01773 0.02347 Eigenvalues --- 0.02504 0.02573 0.02620 0.02836 0.03262 Eigenvalues --- 0.03292 0.03625 0.03739 0.04020 0.04286 Eigenvalues --- 0.04302 0.04932 0.04946 0.05111 0.05794 Eigenvalues --- 0.05931 0.06631 0.07090 0.07492 0.07869 Eigenvalues --- 0.07976 0.09267 0.09852 0.10723 0.12026 Eigenvalues --- 0.13015 0.14933 0.15552 0.20639 0.23352 Eigenvalues --- 0.24999 0.25018 0.25633 0.25728 0.26551 Eigenvalues --- 0.26849 0.27884 0.30149 0.31038 0.31130 Eigenvalues --- 0.31218 0.31332 0.31362 0.31730 0.33516 Eigenvalues --- 0.33744 0.33815 0.35986 0.39509 0.43097 Eigenvalues --- 0.54666 0.94897 0.95539 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R10 R16 1 -0.34719 -0.31054 -0.22045 -0.20416 -0.19340 R5 D18 D22 D3 D9 1 -0.17867 -0.16820 0.16604 0.15812 -0.14489 RFO step: Lambda0=5.208088115D-03 Lambda=-6.99572805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.03141628 RMS(Int)= 0.00134474 Iteration 2 RMS(Cart)= 0.00097021 RMS(Int)= 0.00075623 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00075622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67434 0.00243 0.00000 -0.01564 -0.01505 2.65929 R2 2.08830 -0.00054 0.00000 -0.00665 -0.00650 2.08180 R3 2.81854 0.00217 0.00000 -0.00541 -0.00558 2.81296 R4 3.96599 -0.00614 0.00000 -0.01761 -0.01802 3.94797 R5 4.58721 -0.00413 0.00000 -0.04216 -0.04202 4.54520 R6 2.67262 0.00287 0.00000 -0.01293 -0.01126 2.66136 R7 2.08860 -0.00069 0.00000 -0.00660 -0.00621 2.08239 R8 2.81696 0.00213 0.00000 -0.01078 -0.01034 2.80661 R9 3.98046 -0.00615 0.00000 0.03975 0.03902 4.01949 R10 4.59936 -0.00413 0.00000 -0.00092 -0.00108 4.59828 R11 2.57637 0.01454 0.00000 0.05640 0.05713 2.63350 R12 2.07579 0.00177 0.00000 0.00817 0.00817 2.08396 R13 5.11397 -0.00186 0.00000 -0.13101 -0.13181 4.98216 R14 2.07654 0.00156 0.00000 0.00722 0.00722 2.08376 R15 5.10483 -0.00189 0.00000 -0.15392 -0.15431 4.95053 R16 4.76658 -0.00357 0.00000 -0.00709 -0.00741 4.75917 R17 4.77596 -0.00358 0.00000 0.03676 0.03679 4.81275 R18 2.12382 0.00131 0.00000 0.00459 0.00459 2.12842 R19 2.12038 0.00198 0.00000 0.01305 0.01305 2.13343 R20 2.85609 0.00849 0.00000 0.02826 0.02848 2.88457 R21 5.08051 -0.00317 0.00000 -0.02163 -0.02159 5.05891 R22 2.12071 0.00190 0.00000 0.01109 0.01109 2.13180 R23 2.12332 0.00172 0.00000 0.01237 0.01237 2.13569 R24 5.08193 -0.00309 0.00000 -0.04472 -0.04400 5.03793 R25 2.65406 0.00623 0.00000 0.02537 0.02534 2.67940 R26 2.65386 0.00611 0.00000 0.02384 0.02383 2.67769 R27 2.80244 0.00525 0.00000 0.02685 0.02684 2.82928 R28 2.30354 0.00605 0.00000 0.01139 0.01139 2.31494 R29 2.80336 0.00532 0.00000 0.02816 0.02819 2.83155 R30 2.30356 0.00603 0.00000 0.01128 0.01128 2.31484 R31 2.69903 0.01156 0.00000 0.03029 0.02938 2.72841 R32 2.07054 0.00141 0.00000 0.00200 0.00243 2.07298 R33 2.07180 0.00109 0.00000 0.00236 0.00203 2.07382 A1 2.07967 -0.00056 0.00000 0.01565 0.01582 2.09549 A2 2.07384 -0.00060 0.00000 0.01652 0.01506 2.08890 A3 2.18742 0.00158 0.00000 -0.05695 -0.05652 2.13089 A4 2.03574 0.00003 0.00000 -0.00578 -0.00645 2.02929 A5 1.45273 0.00073 0.00000 0.00355 0.00344 1.45618 A6 1.45793 0.00017 0.00000 -0.00608 -0.00590 1.45203 A7 2.07953 -0.00037 0.00000 0.01732 0.01602 2.09555 A8 2.07527 -0.00068 0.00000 0.03120 0.02759 2.10287 A9 2.18478 0.00154 0.00000 -0.07563 -0.07477 2.11001 A10 2.03793 -0.00006 0.00000 -0.00073 -0.00243 2.03550 A11 1.45237 0.00072 0.00000 -0.00410 -0.00398 1.44839 A12 1.45411 0.00018 0.00000 -0.02669 -0.02635 1.42776 A13 2.05931 -0.00083 0.00000 0.01279 0.01187 2.07118 A14 2.10207 0.00026 0.00000 0.01443 0.01580 2.11787 A15 2.11679 0.00045 0.00000 -0.02633 -0.02681 2.08999 A16 1.58011 -0.00023 0.00000 -0.01118 -0.01155 1.56855 A17 2.14330 0.00034 0.00000 -0.01780 -0.01910 2.12421 A18 2.06163 -0.00101 0.00000 0.00944 0.00831 2.06994 A19 2.10250 0.00029 0.00000 0.01991 0.02151 2.12401 A20 2.11404 0.00060 0.00000 -0.02877 -0.02926 2.08478 A21 1.58550 -0.00035 0.00000 0.00674 0.00663 1.59212 A22 2.14124 0.00033 0.00000 -0.02800 -0.02890 2.11234 A23 1.90309 -0.00079 0.00000 -0.00296 -0.00338 1.89971 A24 1.90716 0.00036 0.00000 -0.01609 -0.01520 1.89196 A25 1.97714 0.00060 0.00000 0.01339 0.01300 1.99014 A26 1.82772 0.00001 0.00000 0.00986 0.00884 1.83656 A27 1.91241 -0.00036 0.00000 0.01482 0.01533 1.92775 A28 1.34262 0.00034 0.00000 0.03487 0.03527 1.37789 A29 1.93020 0.00012 0.00000 -0.01917 -0.01909 1.91111 A30 2.75200 -0.00063 0.00000 0.01058 0.00715 2.75916 A31 1.55538 0.00037 0.00000 -0.01382 -0.01339 1.54200 A32 1.98012 0.00038 0.00000 0.01497 0.01319 1.99330 A33 1.91099 0.00038 0.00000 0.02351 0.02360 1.93459 A34 1.90015 -0.00074 0.00000 -0.01154 -0.01054 1.88961 A35 1.92916 0.00025 0.00000 -0.00720 -0.00924 1.91992 A36 1.91198 -0.00028 0.00000 0.00821 0.00859 1.92057 A37 1.55530 0.00021 0.00000 0.01404 0.01331 1.56860 A38 1.82482 -0.00005 0.00000 -0.03190 -0.02957 1.79525 A39 2.75774 -0.00063 0.00000 0.02464 0.02091 2.77865 A40 1.33679 0.00042 0.00000 -0.03451 -0.03365 1.30314 A41 1.88496 0.00272 0.00000 0.01369 0.01359 1.89854 A42 1.91018 -0.00126 0.00000 -0.00882 -0.00907 1.90111 A43 2.02314 0.00113 0.00000 0.00577 0.00561 2.02875 A44 2.34985 0.00013 0.00000 0.00286 0.00268 2.35254 A45 1.91076 -0.00135 0.00000 -0.01002 -0.01029 1.90048 A46 2.02303 0.00119 0.00000 0.00726 0.00703 2.03006 A47 2.34938 0.00015 0.00000 0.00258 0.00233 2.35171 A48 1.77644 -0.00024 0.00000 -0.00462 -0.00448 1.77197 A49 1.87552 0.00067 0.00000 0.00412 0.00386 1.87937 A50 0.85596 0.00083 0.00000 0.01203 0.01161 0.86757 A51 0.96440 0.00125 0.00000 0.02326 0.02274 0.98714 A52 1.45479 -0.00081 0.00000 -0.02538 -0.02508 1.42970 A53 1.55798 0.00024 0.00000 0.00234 0.00299 1.56097 A54 2.17443 0.00116 0.00000 -0.00234 -0.00294 2.17149 A55 0.87704 0.00092 0.00000 -0.00171 -0.00225 0.87479 A56 1.58676 -0.00007 0.00000 0.00626 0.00649 1.59325 A57 2.32190 0.00077 0.00000 -0.00091 -0.00121 2.32070 A58 1.37485 0.00019 0.00000 -0.02231 -0.02217 1.35268 A59 2.35857 0.00059 0.00000 -0.00023 -0.00042 2.35814 A60 1.58577 -0.00024 0.00000 -0.00627 -0.00595 1.57982 A61 1.37760 0.00024 0.00000 -0.01594 -0.01592 1.36168 A62 1.86009 -0.00014 0.00000 0.00209 0.00209 1.86218 A63 2.08360 0.00015 0.00000 0.01111 0.01095 2.09455 A64 2.16177 -0.00053 0.00000 0.00126 0.00105 2.16281 A65 1.77721 -0.00027 0.00000 -0.00698 -0.00716 1.77006 A66 1.87764 0.00061 0.00000 0.01130 0.01088 1.88852 A67 0.85800 0.00072 0.00000 0.01696 0.01698 0.87498 A68 0.96568 0.00121 0.00000 0.01931 0.01897 0.98465 A69 1.45389 -0.00081 0.00000 -0.02062 -0.02044 1.43344 A70 1.55960 0.00034 0.00000 0.00208 0.00181 1.56141 A71 2.17583 0.00113 0.00000 0.00500 0.00510 2.18093 A72 0.87761 0.00099 0.00000 -0.00098 -0.00116 0.87645 A73 1.58831 -0.00015 0.00000 -0.00345 -0.00344 1.58487 A74 2.32476 0.00075 0.00000 0.01008 0.00969 2.33445 A75 1.37379 0.00026 0.00000 -0.01356 -0.01337 1.36042 A76 2.35948 0.00058 0.00000 -0.00539 -0.00562 2.35386 A77 1.58673 -0.00035 0.00000 0.00609 0.00583 1.59257 A78 1.37820 0.00032 0.00000 -0.01663 -0.01631 1.36189 A79 1.85859 0.00001 0.00000 0.00358 0.00378 1.86236 A80 2.08427 0.00008 0.00000 0.01156 0.01135 2.09562 A81 2.16086 -0.00061 0.00000 -0.00729 -0.00725 2.15361 D1 -2.97573 -0.00102 0.00000 -0.01598 -0.01551 -2.99124 D2 0.05956 -0.00223 0.00000 -0.01164 -0.01113 0.04843 D3 0.63267 0.00161 0.00000 -0.07595 -0.07606 0.55661 D4 -2.61522 0.00039 0.00000 -0.07161 -0.07168 -2.68690 D5 -1.17274 0.00072 0.00000 -0.03961 -0.03921 -1.21195 D6 1.86255 -0.00050 0.00000 -0.03527 -0.03483 1.82772 D7 -2.74024 -0.00140 0.00000 0.00938 0.00947 -2.73078 D8 1.55469 -0.00118 0.00000 0.00786 0.00882 1.56351 D9 -0.60576 -0.00203 0.00000 0.03537 0.03581 -0.56995 D10 0.85660 0.00131 0.00000 -0.05457 -0.05447 0.80214 D11 -1.13165 0.00153 0.00000 -0.05610 -0.05512 -1.18676 D12 2.99108 0.00068 0.00000 -0.02859 -0.02812 2.96296 D13 -0.52356 0.00039 0.00000 -0.05661 -0.05664 -0.58020 D14 -2.51181 0.00061 0.00000 -0.05814 -0.05729 -2.56910 D15 1.61092 -0.00024 0.00000 -0.03063 -0.03029 1.58062 D16 2.96869 0.00105 0.00000 -0.01621 -0.01626 2.95243 D17 -0.06678 0.00224 0.00000 -0.02399 -0.02426 -0.09104 D18 -0.63096 -0.00159 0.00000 0.09734 0.09863 -0.53233 D19 2.61675 -0.00041 0.00000 0.08956 0.09064 2.70739 D20 1.16829 -0.00079 0.00000 0.03063 0.03035 1.19864 D21 -1.86718 0.00039 0.00000 0.02285 0.02236 -1.84482 D22 0.60183 0.00195 0.00000 -0.12773 -0.12871 0.47312 D23 -1.56229 0.00106 0.00000 -0.14702 -0.14493 -1.70722 D24 2.73564 0.00131 0.00000 -0.11545 -0.11645 2.61919 D25 -2.98708 -0.00071 0.00000 -0.01242 -0.01318 -3.00026 D26 1.13199 -0.00160 0.00000 -0.03171 -0.02940 1.10259 D27 -0.85327 -0.00135 0.00000 -0.00014 -0.00092 -0.85419 D28 -1.60984 0.00021 0.00000 -0.03127 -0.03140 -1.64124 D29 2.50923 -0.00068 0.00000 -0.05056 -0.04762 2.46161 D30 0.52397 -0.00042 0.00000 -0.01899 -0.01914 0.50483 D31 -0.00007 -0.00002 0.00000 0.00511 0.00532 0.00525 D32 -3.03462 0.00122 0.00000 -0.00239 -0.00214 -3.03677 D33 -0.76963 0.00168 0.00000 -0.04785 -0.04768 -0.81731 D34 3.03446 -0.00123 0.00000 0.01559 0.01586 3.05032 D35 -0.00009 0.00001 0.00000 0.00809 0.00840 0.00831 D36 2.26490 0.00047 0.00000 -0.03736 -0.03714 2.22776 D37 0.76970 -0.00171 0.00000 0.06092 0.06120 0.83091 D38 -2.26485 -0.00047 0.00000 0.05342 0.05374 -2.21111 D39 0.00014 -0.00001 0.00000 0.00796 0.00821 0.00835 D40 -2.72623 0.00035 0.00000 0.01626 0.01608 -2.71015 D41 -1.59818 0.00052 0.00000 -0.00506 -0.00507 -1.60325 D42 1.86342 -0.00010 0.00000 -0.01201 -0.01191 1.85151 D43 -0.00027 0.00003 0.00000 -0.01505 -0.01488 -0.01515 D44 -2.30256 -0.00018 0.00000 -0.01749 -0.01727 -2.31982 D45 1.31256 -0.00022 0.00000 0.06918 0.06868 1.38123 D46 2.44061 -0.00005 0.00000 0.04786 0.04753 2.48814 D47 -0.38098 -0.00067 0.00000 0.04091 0.04069 -0.34028 D48 -2.24466 -0.00054 0.00000 0.03787 0.03772 -2.20695 D49 1.73623 -0.00075 0.00000 0.03543 0.03533 1.77156 D50 2.72496 -0.00033 0.00000 -0.02918 -0.02876 2.69620 D51 1.59765 -0.00066 0.00000 -0.00969 -0.00974 1.58792 D52 -1.86228 0.00002 0.00000 -0.01939 -0.01956 -1.88184 D53 -0.00027 0.00003 0.00000 -0.01508 -0.01498 -0.01525 D54 2.30314 0.00019 0.00000 -0.02002 -0.02008 2.28306 D55 -1.31402 0.00033 0.00000 -0.07587 -0.07519 -1.38921 D56 -2.44132 0.00000 0.00000 -0.05637 -0.05617 -2.49749 D57 0.38193 0.00069 0.00000 -0.06608 -0.06599 0.31594 D58 2.24394 0.00069 0.00000 -0.06176 -0.06142 2.18253 D59 -1.73584 0.00086 0.00000 -0.06671 -0.06651 -1.80235 D60 0.00304 -0.00002 0.00000 0.05943 0.05981 0.06285 D61 2.15724 0.00094 0.00000 0.09583 0.09370 2.25095 D62 -2.12418 0.00087 0.00000 0.05800 0.05786 -2.06632 D63 -0.80771 0.00142 0.00000 0.02550 0.02597 -0.78174 D64 2.13233 -0.00089 0.00000 0.07564 0.07615 2.20848 D65 -1.99666 0.00007 0.00000 0.11204 0.11004 -1.88661 D66 0.00510 0.00000 0.00000 0.07421 0.07420 0.07930 D67 1.32157 0.00056 0.00000 0.04172 0.04231 1.36389 D68 -2.14475 -0.00102 0.00000 0.08529 0.08469 -2.06006 D69 0.00945 -0.00006 0.00000 0.12169 0.11859 0.12804 D70 2.01121 -0.00013 0.00000 0.08385 0.08274 2.09395 D71 -2.95551 0.00043 0.00000 0.05136 0.05085 -2.90465 D72 0.80965 -0.00143 0.00000 0.04514 0.04517 0.85482 D73 2.96385 -0.00046 0.00000 0.08154 0.07906 3.04292 D74 -1.31757 -0.00054 0.00000 0.04371 0.04322 -1.27436 D75 -0.00110 0.00002 0.00000 0.01122 0.01133 0.01023 D76 2.81335 -0.00023 0.00000 -0.03533 -0.03511 2.77824 D77 1.71957 -0.00015 0.00000 -0.04735 -0.04716 1.67241 D78 2.35657 0.00055 0.00000 -0.04595 -0.04561 2.31096 D79 -1.92367 0.00046 0.00000 -0.03638 -0.03621 -1.95988 D80 0.24618 -0.00012 0.00000 -0.04333 -0.04313 0.20305 D81 1.12101 -0.00103 0.00000 -0.14653 -0.14718 0.97383 D82 0.02723 -0.00096 0.00000 -0.15855 -0.15923 -0.13200 D83 0.66422 -0.00026 0.00000 -0.15715 -0.15768 0.50654 D84 2.66717 -0.00035 0.00000 -0.14758 -0.14827 2.51890 D85 -1.44616 -0.00093 0.00000 -0.15453 -0.15520 -1.60136 D86 -1.54408 -0.00073 0.00000 -0.02012 -0.01987 -1.56395 D87 -2.63787 -0.00066 0.00000 -0.03213 -0.03192 -2.66978 D88 -2.00087 0.00005 0.00000 -0.03073 -0.03037 -2.03124 D89 0.00208 -0.00004 0.00000 -0.02116 -0.02096 -0.01889 D90 2.17193 -0.00062 0.00000 -0.02811 -0.02789 2.14404 D91 1.54688 0.00046 0.00000 -0.01318 -0.01278 1.53411 D92 2.63886 0.00053 0.00000 -0.00980 -0.00982 2.62904 D93 2.00576 -0.00023 0.00000 -0.02512 -0.02472 1.98104 D94 0.00207 -0.00004 0.00000 -0.02115 -0.02103 -0.01896 D95 -2.16899 0.00047 0.00000 -0.02571 -0.02553 -2.19452 D96 -1.13977 0.00097 0.00000 -0.17474 -0.17592 -1.31569 D97 -0.04779 0.00104 0.00000 -0.17137 -0.17296 -0.22075 D98 -0.68090 0.00029 0.00000 -0.18668 -0.18786 -0.86876 D99 -2.68458 0.00047 0.00000 -0.18271 -0.18417 -2.86875 D100 1.42754 0.00098 0.00000 -0.18727 -0.18867 1.23887 D101 -2.81037 0.00007 0.00000 -0.00472 -0.00398 -2.81436 D102 -1.71839 0.00014 0.00000 -0.00134 -0.00103 -1.71942 D103 -2.35150 -0.00061 0.00000 -0.01666 -0.01593 -2.36743 D104 1.92800 -0.00043 0.00000 -0.01269 -0.01224 1.91576 D105 -0.24306 0.00009 0.00000 -0.01725 -0.01674 -0.25980 D106 -0.01864 -0.00038 0.00000 0.02805 0.02821 0.00957 D107 3.11781 -0.00041 0.00000 -0.00317 -0.00299 3.11482 D108 0.01849 0.00039 0.00000 -0.02013 -0.02039 -0.00190 D109 -3.11906 0.00042 0.00000 0.01555 0.01523 -3.10382 D110 -1.95102 -0.00039 0.00000 -0.02879 -0.02840 -1.97942 D111 -1.51104 0.00018 0.00000 -0.01990 -0.02045 -1.53149 D112 -2.35852 -0.00057 0.00000 -0.02789 -0.02755 -2.38608 D113 -1.88621 0.00035 0.00000 -0.01790 -0.01813 -1.90433 D114 0.01159 0.00021 0.00000 -0.02542 -0.02526 -0.01367 D115 2.57001 -0.00073 0.00000 -0.00457 -0.00445 2.56557 D116 1.19707 -0.00036 0.00000 0.01067 0.01105 1.20812 D117 1.63705 0.00021 0.00000 0.01956 0.01900 1.65605 D118 0.78957 -0.00054 0.00000 0.01157 0.01189 0.80146 D119 1.26188 0.00037 0.00000 0.02156 0.02132 1.28320 D120 -3.12351 0.00023 0.00000 0.01405 0.01418 -3.10932 D121 -0.56508 -0.00070 0.00000 0.03489 0.03500 -0.53008 D122 1.95355 0.00034 0.00000 0.01516 0.01483 1.96838 D123 1.51308 -0.00012 0.00000 -0.00018 -0.00038 1.51270 D124 2.36226 0.00053 0.00000 0.01501 0.01482 2.37707 D125 1.88698 -0.00037 0.00000 0.01448 0.01426 1.90124 D126 -0.01117 -0.00023 0.00000 0.00432 0.00448 -0.00670 D127 -2.56669 0.00074 0.00000 -0.00383 -0.00398 -2.57067 D128 -1.19315 0.00031 0.00000 -0.02992 -0.03013 -1.22328 D129 -1.63362 -0.00015 0.00000 -0.04526 -0.04535 -1.67897 D130 -0.78445 0.00050 0.00000 -0.03007 -0.03015 -0.81460 D131 -1.25973 -0.00041 0.00000 -0.03059 -0.03070 -1.29042 D132 3.12530 -0.00026 0.00000 -0.04075 -0.04048 3.08482 D133 0.56979 0.00071 0.00000 -0.04891 -0.04894 0.52085 D134 -0.00136 0.00001 0.00000 0.01144 0.01165 0.01029 D135 0.44757 0.00071 0.00000 0.03092 0.03081 0.47838 D136 0.01442 -0.00028 0.00000 0.00502 0.00490 0.01932 D137 -0.51776 -0.00052 0.00000 0.01170 0.01192 -0.50585 D138 1.89307 -0.00003 0.00000 0.00984 0.00980 1.90287 D139 -1.86703 -0.00075 0.00000 0.02669 0.02669 -1.84034 D140 -0.44879 -0.00071 0.00000 -0.01188 -0.01123 -0.46003 D141 0.00013 -0.00001 0.00000 0.00760 0.00792 0.00806 D142 -0.43302 -0.00100 0.00000 -0.01830 -0.01798 -0.45100 D143 -0.96520 -0.00124 0.00000 -0.01162 -0.01097 -0.97616 D144 1.44563 -0.00076 0.00000 -0.01348 -0.01308 1.43255 D145 -2.31446 -0.00147 0.00000 0.00338 0.00381 -2.31066 D146 -0.01846 0.00028 0.00000 0.02509 0.02541 0.00695 D147 0.43046 0.00098 0.00000 0.04457 0.04457 0.47503 D148 -0.00269 -0.00001 0.00000 0.01867 0.01866 0.01598 D149 -0.53487 -0.00025 0.00000 0.02535 0.02568 -0.50919 D150 1.87596 0.00024 0.00000 0.02349 0.02356 1.89953 D151 -1.88414 -0.00048 0.00000 0.04034 0.04045 -1.84368 D152 0.51524 0.00055 0.00000 0.01161 0.01171 0.52695 D153 0.96416 0.00125 0.00000 0.03109 0.03087 0.99503 D154 0.53102 0.00026 0.00000 0.00519 0.00496 0.53597 D155 -0.00117 0.00002 0.00000 0.01187 0.01198 0.01081 D156 2.40966 0.00051 0.00000 0.01001 0.00986 2.41953 D157 -1.35043 -0.00021 0.00000 0.02687 0.02675 -1.32369 D158 -1.89467 0.00005 0.00000 0.01403 0.01418 -1.88049 D159 -1.44575 0.00076 0.00000 0.03351 0.03334 -1.41241 D160 -1.87890 -0.00024 0.00000 0.00761 0.00743 -1.87146 D161 -2.41108 -0.00047 0.00000 0.01429 0.01445 -2.39663 D162 -0.00025 0.00001 0.00000 0.01243 0.01233 0.01209 D163 2.52284 -0.00070 0.00000 0.02928 0.02922 2.55206 D164 1.86300 0.00075 0.00000 -0.01217 -0.01186 1.85114 D165 2.31193 0.00145 0.00000 0.00731 0.00730 2.31922 D166 1.87878 0.00046 0.00000 -0.01859 -0.01861 1.86017 D167 1.34660 0.00022 0.00000 -0.01191 -0.01159 1.33500 D168 -2.52576 0.00070 0.00000 -0.01377 -0.01371 -2.53947 D169 -0.00267 -0.00001 0.00000 0.00308 0.00318 0.00051 Item Value Threshold Converged? Maximum Force 0.014542 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.227510 0.001800 NO RMS Displacement 0.031630 0.001200 NO Predicted change in Energy=-2.277981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304366 -1.367880 0.275326 2 6 0 1.337912 1.374708 0.294588 3 6 0 0.849766 0.696927 1.428483 4 6 0 0.829714 -0.696471 1.417353 5 1 0 1.170342 -2.457175 0.180005 6 1 0 1.201781 2.464254 0.201564 7 1 0 0.403595 1.243832 2.275810 8 1 0 0.359560 -1.238595 2.254587 9 6 0 2.401369 -0.765993 -0.530966 10 1 0 2.350938 -1.177295 -1.578277 11 1 0 3.387521 -1.127973 -0.117405 12 6 0 2.388846 0.760198 -0.556132 13 1 0 3.408706 1.158992 -0.285089 14 1 0 2.247856 1.128937 -1.615098 15 8 0 -2.143723 -0.008816 0.247605 16 6 0 -1.447312 1.148148 -0.184615 17 6 0 -1.447462 -1.156455 -0.206214 18 6 0 -0.244578 0.725918 -0.969935 19 8 0 -1.950588 2.225203 0.110884 20 6 0 -0.238224 -0.717872 -0.974697 21 8 0 -1.955445 -2.239436 0.057665 22 1 0 0.109230 1.342390 -1.805476 23 1 0 0.123700 -1.317498 -1.819559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742861 0.000000 3 C 2.408290 1.408329 0.000000 4 C 1.407235 2.410114 1.393586 0.000000 5 H 1.101640 3.837256 3.407319 2.178793 0.000000 6 H 3.834217 1.101952 2.180067 3.406870 4.921577 7 H 3.410919 2.194383 1.102786 2.164094 4.321777 8 H 2.197009 3.410003 2.160786 1.102681 2.538936 9 C 1.488553 2.528849 2.896039 2.504172 2.209300 10 H 2.137166 3.323637 3.847964 3.393982 2.474562 11 H 2.133384 3.260989 3.487152 3.013976 2.602136 12 C 2.529058 1.485196 2.512263 2.906444 3.518258 13 H 3.335775 2.161191 3.114162 3.604476 4.278229 14 H 3.270776 2.129625 3.377080 3.813004 4.152545 15 O 3.706364 3.746749 3.294469 3.268411 4.120929 16 C 3.756817 2.835213 2.842930 3.339726 4.470281 17 C 2.801631 3.796827 3.374095 2.834270 2.948548 18 C 2.886848 2.127021 2.636444 2.979335 3.668303 19 O 4.850981 3.401664 3.451620 4.239472 5.627579 20 C 2.089175 2.911044 2.993435 2.619705 2.518446 21 O 3.381323 4.895341 4.286091 3.462167 3.135749 22 H 3.619897 2.433305 3.379868 3.881067 4.416423 23 H 2.405214 3.632066 3.890355 3.370717 2.528355 6 7 8 9 10 6 H 0.000000 7 H 2.535553 0.000000 8 H 4.316867 2.482909 0.000000 9 C 3.522798 3.988544 3.485921 0.000000 10 H 4.212989 4.950554 4.319745 1.126310 0.000000 11 H 4.217025 4.500750 3.848003 1.128963 1.791949 12 C 2.210663 3.492136 4.001664 1.526450 2.190913 13 H 2.609800 3.949189 4.636342 2.186492 2.872184 14 H 2.485478 4.307396 4.913790 2.188531 2.308829 15 O 4.160600 3.488778 3.436097 4.673044 4.990107 16 C 2.983113 3.080373 3.861481 4.312335 4.666550 17 C 4.504921 3.917682 3.054116 3.882193 4.038667 18 C 2.546797 3.350107 3.823851 3.069125 3.275516 19 O 3.162720 3.345470 4.682964 5.319657 5.738762 20 C 3.685530 3.850456 3.325173 2.677062 2.697988 21 O 5.666876 4.755879 3.344757 4.636739 4.727514 22 H 2.545674 4.093074 4.817496 3.365049 3.380191 23 H 4.421408 4.838471 4.081731 2.674399 2.244653 11 12 13 14 15 11 H 0.000000 12 C 2.180602 0.000000 13 H 2.293202 1.128102 0.000000 14 H 2.938633 1.130157 1.765615 0.000000 15 O 5.655121 4.667071 5.698859 4.904091 0.000000 16 C 5.344235 3.873582 4.857069 3.962438 1.417875 17 C 4.835882 4.302704 5.380509 4.567641 1.416971 18 C 4.166036 2.665957 3.742064 2.605933 2.372549 19 O 6.308035 4.628373 5.478652 4.669876 2.246517 20 C 3.748220 3.043252 4.159119 3.162501 2.372279 21 O 5.460153 5.314829 6.359316 5.640196 2.246595 22 H 4.438408 2.663918 3.637547 2.157667 3.334171 23 H 3.685888 3.323245 4.390770 3.246366 3.335719 16 17 18 19 20 16 C 0.000000 17 C 2.304705 0.000000 18 C 1.497189 2.360832 0.000000 19 O 1.225012 3.433555 2.515252 0.000000 20 C 2.359694 1.498392 1.443812 3.573845 0.000000 21 O 3.434039 1.224959 3.574402 4.464959 2.515905 22 H 2.255603 3.350397 1.096972 2.948668 2.248466 23 H 3.349706 2.257734 2.243444 4.536520 1.097421 21 22 23 21 O 0.000000 22 H 4.534717 0.000000 23 H 2.949030 2.659965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279032 -1.372994 0.309337 2 6 0 1.333865 1.369297 0.298519 3 6 0 0.815081 0.708268 1.428693 4 6 0 0.784245 -0.684972 1.432778 5 1 0 1.138551 -2.462247 0.223276 6 1 0 1.208490 2.458722 0.190214 7 1 0 0.354383 1.268216 2.259567 8 1 0 0.291169 -1.213882 2.265266 9 6 0 2.398560 -0.788780 -0.478789 10 1 0 2.368352 -1.211613 -1.522279 11 1 0 3.372299 -1.153568 -0.039106 12 6 0 2.398696 0.737075 -0.521384 13 1 0 3.415354 1.131104 -0.231968 14 1 0 2.284396 1.094771 -1.587331 15 8 0 -2.156694 0.012066 0.188783 16 6 0 -1.441629 1.158646 -0.240639 17 6 0 -1.459554 -1.145985 -0.236330 18 6 0 -0.224984 0.718268 -0.993909 19 8 0 -1.942851 2.242832 0.031337 20 6 0 -0.229964 -0.725489 -0.982298 21 8 0 -1.981886 -2.221955 0.028213 22 1 0 0.152330 1.322430 -1.828157 23 1 0 0.146038 -1.337479 -1.812011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528876 0.8646731 0.6490781 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 468.4383606406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.498306465940E-01 A.U. after 18 cycles Convg = 0.7013D-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 -0.018431978 0.009581280 -0.011505092 2 6 -0.019756088 -0.010512661 -0.008880179 3 6 0.006685218 -0.011768911 0.004876861 4 6 0.005689778 0.013855293 0.008289262 5 1 0.000436158 -0.000658450 0.001269706 6 1 0.001155227 0.000137670 0.001493925 7 1 -0.000163132 0.000722491 -0.003165543 8 1 0.000160286 -0.001188293 -0.003126610 9 6 0.006429547 0.000957002 -0.000860679 10 1 0.000206554 0.002714509 0.000625153 11 1 -0.001968950 0.001811981 0.001003275 12 6 0.006881888 -0.000583464 -0.008605951 13 1 -0.002789708 -0.002178007 0.005540495 14 1 -0.000393482 -0.003073892 0.000848156 15 8 0.008418344 -0.000101240 -0.002532807 16 6 -0.002043547 -0.006410356 -0.005282542 17 6 -0.002609942 0.006892466 -0.004985969 18 6 0.002249655 -0.005673231 0.012321279 19 8 0.004968260 -0.010599251 -0.001151126 20 6 0.003927239 0.005809716 0.011011833 21 8 0.005241113 0.010611174 -0.000707630 22 1 -0.002036295 -0.001269420 0.002010786 23 1 -0.002256146 0.000923591 0.001513397 ------------------------------------------------------------------- Cartesian Forces: Max 0.019756088 RMS 0.006360653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015376039 RMS 0.002417041 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02727 -0.00345 0.00309 0.00987 0.01073 Eigenvalues --- 0.01249 0.01386 0.01629 0.01776 0.02439 Eigenvalues --- 0.02503 0.02609 0.02725 0.02819 0.03221 Eigenvalues --- 0.03318 0.03616 0.03724 0.04014 0.04248 Eigenvalues --- 0.04274 0.04908 0.05016 0.05097 0.05790 Eigenvalues --- 0.05873 0.06468 0.06798 0.07586 0.07863 Eigenvalues --- 0.08145 0.09233 0.09849 0.10702 0.12334 Eigenvalues --- 0.13080 0.14981 0.15540 0.20981 0.23474 Eigenvalues --- 0.24966 0.24989 0.25754 0.25888 0.26601 Eigenvalues --- 0.26992 0.28000 0.30072 0.31040 0.31130 Eigenvalues --- 0.31325 0.31360 0.31425 0.31831 0.33532 Eigenvalues --- 0.33780 0.33880 0.36076 0.39588 0.43140 Eigenvalues --- 0.55970 0.94897 0.95959 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R10 R16 1 0.35874 0.33892 0.22384 0.22015 0.20781 R5 R24 D18 D9 D3 1 0.20614 0.15764 0.14789 0.14751 -0.14428 RFO step: Lambda0=5.058388201D-03 Lambda=-3.88075323D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.02179623 RMS(Int)= 0.00083703 Iteration 2 RMS(Cart)= 0.00059373 RMS(Int)= 0.00050908 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00050908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65929 -0.00033 0.00000 -0.01630 -0.01642 2.64287 R2 2.08180 0.00144 0.00000 -0.00175 -0.00216 2.07964 R3 2.81296 0.00095 0.00000 -0.00451 -0.00442 2.80854 R4 3.94797 -0.00385 0.00000 0.12460 0.12474 4.07270 R5 4.54520 -0.00272 0.00000 0.08350 0.08360 4.62880 R6 2.66136 -0.00240 0.00000 -0.01780 -0.01844 2.64292 R7 2.08239 0.00112 0.00000 -0.00195 -0.00194 2.08045 R8 2.80661 0.00114 0.00000 -0.00145 -0.00191 2.80470 R9 4.01949 -0.00382 0.00000 0.09415 0.09425 4.11374 R10 4.59828 -0.00263 0.00000 0.06238 0.06249 4.66077 R11 2.63350 -0.01446 0.00000 0.00362 0.00362 2.63712 R12 2.08396 -0.00201 0.00000 -0.00052 -0.00052 2.08345 R13 4.98216 -0.00002 0.00000 0.08937 0.08964 5.07179 R14 2.08376 -0.00186 0.00000 -0.00024 -0.00024 2.08353 R15 4.95053 0.00050 0.00000 0.10374 0.10379 5.05432 R16 4.75917 -0.00219 0.00000 0.07958 0.08032 4.83950 R17 4.81275 -0.00239 0.00000 0.05372 0.05353 4.86628 R18 2.12842 -0.00158 0.00000 -0.00113 -0.00113 2.12729 R19 2.13343 -0.00193 0.00000 -0.00218 -0.00218 2.13125 R20 2.88457 -0.00974 0.00000 -0.00583 -0.00556 2.87902 R21 5.05891 -0.00067 0.00000 0.04535 0.04489 5.10381 R22 2.13180 -0.00196 0.00000 -0.00047 -0.00047 2.13134 R23 2.13569 -0.00175 0.00000 -0.00597 -0.00597 2.12972 R24 5.03793 -0.00100 0.00000 0.08126 0.08119 5.11912 R25 2.67940 -0.01187 0.00000 -0.00655 -0.00651 2.67289 R26 2.67769 -0.01203 0.00000 -0.00607 -0.00606 2.67163 R27 2.82928 -0.01119 0.00000 -0.00976 -0.00974 2.81954 R28 2.31494 -0.01164 0.00000 -0.00248 -0.00248 2.31245 R29 2.83155 -0.01088 0.00000 -0.00970 -0.00974 2.82181 R30 2.31484 -0.01171 0.00000 -0.00240 -0.00240 2.31244 R31 2.72841 -0.01538 0.00000 -0.03276 -0.03305 2.69536 R32 2.07298 -0.00215 0.00000 -0.00540 -0.00570 2.06727 R33 2.07382 -0.00146 0.00000 -0.00564 -0.00526 2.06857 A1 2.09549 -0.00023 0.00000 -0.00237 -0.00288 2.09261 A2 2.08890 0.00073 0.00000 0.00974 0.00945 2.09835 A3 2.13089 0.00180 0.00000 -0.00680 -0.00687 2.12402 A4 2.02929 -0.00169 0.00000 0.00831 0.00824 2.03754 A5 1.45618 0.00020 0.00000 -0.01237 -0.01195 1.44422 A6 1.45203 0.00034 0.00000 -0.01769 -0.01781 1.43422 A7 2.09555 -0.00024 0.00000 0.00169 0.00181 2.09736 A8 2.10287 0.00126 0.00000 -0.00305 -0.00323 2.09963 A9 2.11001 0.00190 0.00000 0.00201 0.00206 2.11207 A10 2.03550 -0.00204 0.00000 0.00333 0.00343 2.03893 A11 1.44839 0.00020 0.00000 -0.00842 -0.00856 1.43983 A12 1.42776 0.00014 0.00000 0.00168 0.00167 1.42943 A13 2.07118 -0.00047 0.00000 0.00023 0.00011 2.07128 A14 2.11787 0.00009 0.00000 -0.00626 -0.00622 2.11165 A15 2.08999 0.00022 0.00000 0.00617 0.00624 2.09622 A16 1.56855 -0.00005 0.00000 0.00272 0.00277 1.57132 A17 2.12421 -0.00019 0.00000 -0.01089 -0.01088 2.11333 A18 2.06994 -0.00058 0.00000 0.00339 0.00347 2.07341 A19 2.12401 -0.00014 0.00000 -0.01112 -0.01102 2.11299 A20 2.08478 0.00055 0.00000 0.00733 0.00714 2.09191 A21 1.59212 -0.00013 0.00000 -0.01034 -0.01034 1.58178 A22 2.11234 -0.00021 0.00000 -0.00687 -0.00658 2.10576 A23 1.89971 0.00089 0.00000 0.00840 0.00857 1.90828 A24 1.89196 0.00086 0.00000 0.00121 0.00217 1.89413 A25 1.99014 -0.00196 0.00000 0.00139 0.00029 1.99042 A26 1.83656 -0.00009 0.00000 -0.00850 -0.00725 1.82932 A27 1.92775 -0.00053 0.00000 -0.00727 -0.00677 1.92098 A28 1.37789 0.00050 0.00000 -0.04305 -0.04320 1.33469 A29 1.91111 0.00099 0.00000 0.00409 0.00250 1.91361 A30 2.75916 -0.00039 0.00000 0.01368 0.01118 2.77034 A31 1.54200 -0.00081 0.00000 0.01499 0.01493 1.55693 A32 1.99330 -0.00170 0.00000 0.00204 0.00200 1.99530 A33 1.93459 0.00055 0.00000 -0.02951 -0.02836 1.90623 A34 1.88961 0.00079 0.00000 0.01107 0.01072 1.90033 A35 1.91992 0.00087 0.00000 -0.00903 -0.00930 1.91062 A36 1.92057 -0.00053 0.00000 0.00154 0.00171 1.92229 A37 1.56860 -0.00031 0.00000 -0.01980 -0.01987 1.54873 A38 1.79525 0.00022 0.00000 0.02694 0.02566 1.82091 A39 2.77865 -0.00070 0.00000 0.01407 0.01113 2.78978 A40 1.30314 0.00019 0.00000 0.02476 0.02484 1.32798 A41 1.89854 -0.00399 0.00000 -0.00793 -0.00798 1.89056 A42 1.90111 0.00269 0.00000 0.00082 0.00080 1.90191 A43 2.02875 -0.00234 0.00000 -0.00067 -0.00066 2.02809 A44 2.35254 -0.00032 0.00000 -0.00004 -0.00003 2.35250 A45 1.90048 0.00275 0.00000 0.00133 0.00121 1.90169 A46 2.03006 -0.00226 0.00000 -0.00129 -0.00124 2.02882 A47 2.35171 -0.00047 0.00000 0.00018 0.00024 2.35194 A48 1.77197 0.00001 0.00000 -0.00451 -0.00449 1.76748 A49 1.87937 -0.00019 0.00000 -0.00234 -0.00248 1.87690 A50 0.86757 -0.00013 0.00000 -0.01734 -0.01719 0.85038 A51 0.98714 0.00026 0.00000 -0.02300 -0.02283 0.96430 A52 1.42970 0.00015 0.00000 0.01031 0.01020 1.43990 A53 1.56097 0.00018 0.00000 0.00290 0.00270 1.56367 A54 2.17149 0.00033 0.00000 -0.02580 -0.02568 2.14581 A55 0.87479 0.00017 0.00000 -0.01280 -0.01267 0.86212 A56 1.59325 0.00017 0.00000 -0.00638 -0.00637 1.58688 A57 2.32070 0.00028 0.00000 -0.00674 -0.00689 2.31380 A58 1.35268 0.00049 0.00000 -0.00420 -0.00419 1.34850 A59 2.35814 0.00046 0.00000 -0.01492 -0.01483 2.34331 A60 1.57982 0.00043 0.00000 0.00784 0.00763 1.58745 A61 1.36168 0.00000 0.00000 -0.00868 -0.00868 1.35300 A62 1.86218 -0.00059 0.00000 0.00346 0.00343 1.86561 A63 2.09455 0.00015 0.00000 0.00202 0.00187 2.09642 A64 2.16281 -0.00007 0.00000 0.00512 0.00519 2.16801 A65 1.77006 0.00014 0.00000 -0.00226 -0.00215 1.76791 A66 1.88852 0.00006 0.00000 -0.00782 -0.00751 1.88101 A67 0.87498 0.00028 0.00000 -0.02217 -0.02202 0.85296 A68 0.98465 0.00037 0.00000 -0.01677 -0.01662 0.96803 A69 1.43344 0.00010 0.00000 0.00627 0.00619 1.43963 A70 1.56141 0.00000 0.00000 0.00495 0.00500 1.56641 A71 2.18093 0.00055 0.00000 -0.03137 -0.03119 2.14975 A72 0.87645 0.00023 0.00000 -0.01035 -0.01033 0.86612 A73 1.58487 0.00017 0.00000 0.00060 0.00057 1.58544 A74 2.33445 0.00059 0.00000 -0.01472 -0.01458 2.31987 A75 1.36042 0.00035 0.00000 -0.01011 -0.01014 1.35028 A76 2.35386 0.00045 0.00000 -0.00751 -0.00750 2.34637 A77 1.59257 0.00069 0.00000 -0.00252 -0.00251 1.59006 A78 1.36189 -0.00004 0.00000 -0.00851 -0.00847 1.35341 A79 1.86236 -0.00086 0.00000 0.00242 0.00253 1.86490 A80 2.09562 0.00019 0.00000 -0.00003 -0.00029 2.09533 A81 2.15361 0.00006 0.00000 0.01238 0.01214 2.16575 D1 -2.99124 -0.00035 0.00000 0.02757 0.02733 -2.96391 D2 0.04843 -0.00228 0.00000 0.02338 0.02319 0.07162 D3 0.55661 0.00335 0.00000 -0.01809 -0.01844 0.53817 D4 -2.68690 0.00141 0.00000 -0.02228 -0.02258 -2.70948 D5 -1.21195 0.00106 0.00000 0.00371 0.00382 -1.20813 D6 1.82772 -0.00088 0.00000 -0.00048 -0.00032 1.82740 D7 -2.73078 -0.00154 0.00000 0.05823 0.05854 -2.67224 D8 1.56351 -0.00235 0.00000 0.06326 0.06150 1.62501 D9 -0.56995 -0.00294 0.00000 0.05617 0.05647 -0.51348 D10 0.80214 0.00171 0.00000 0.01670 0.01671 0.81884 D11 -1.18676 0.00091 0.00000 0.02173 0.01966 -1.16710 D12 2.96296 0.00032 0.00000 0.01463 0.01464 2.97760 D13 -0.58020 0.00094 0.00000 0.04183 0.04180 -0.53840 D14 -2.56910 0.00014 0.00000 0.04686 0.04475 -2.52435 D15 1.58062 -0.00045 0.00000 0.03976 0.03973 1.62035 D16 2.95243 0.00060 0.00000 -0.00460 -0.00473 2.94770 D17 -0.09104 0.00247 0.00000 -0.00654 -0.00654 -0.09759 D18 -0.53233 -0.00323 0.00000 0.00270 0.00275 -0.52957 D19 2.70739 -0.00136 0.00000 0.00075 0.00094 2.70833 D20 1.19864 -0.00084 0.00000 0.00422 0.00417 1.20282 D21 -1.84482 0.00104 0.00000 0.00228 0.00236 -1.84247 D22 0.47312 0.00268 0.00000 0.03554 0.03555 0.50867 D23 -1.70722 0.00239 0.00000 0.07013 0.06877 -1.63845 D24 2.61919 0.00142 0.00000 0.04723 0.04732 2.66651 D25 -3.00026 -0.00070 0.00000 0.04234 0.04254 -2.95772 D26 1.10259 -0.00099 0.00000 0.07693 0.07576 1.17835 D27 -0.85419 -0.00196 0.00000 0.05403 0.05431 -0.79988 D28 -1.64124 0.00013 0.00000 0.03274 0.03274 -1.60850 D29 2.46161 -0.00016 0.00000 0.06733 0.06596 2.52757 D30 0.50483 -0.00113 0.00000 0.04443 0.04451 0.54934 D31 0.00525 -0.00007 0.00000 -0.01021 -0.01008 -0.00484 D32 -3.03677 0.00186 0.00000 -0.00502 -0.00491 -3.04167 D33 -0.81731 0.00175 0.00000 -0.01767 -0.01732 -0.83463 D34 3.05032 -0.00192 0.00000 -0.00901 -0.00900 3.04132 D35 0.00831 0.00001 0.00000 -0.00382 -0.00382 0.00448 D36 2.22776 -0.00010 0.00000 -0.01647 -0.01624 2.21152 D37 0.83091 -0.00174 0.00000 -0.00021 -0.00028 0.83062 D38 -2.21111 0.00019 0.00000 0.00497 0.00489 -2.20621 D39 0.00835 0.00008 0.00000 -0.00767 -0.00753 0.00083 D40 -2.71015 -0.00073 0.00000 0.00305 0.00301 -2.70714 D41 -1.60325 -0.00063 0.00000 0.00545 0.00569 -1.59756 D42 1.85151 -0.00087 0.00000 0.01593 0.01615 1.86767 D43 -0.01515 -0.00024 0.00000 0.01342 0.01360 -0.00155 D44 -2.31982 -0.00051 0.00000 0.01943 0.01932 -2.30050 D45 1.38123 -0.00088 0.00000 -0.00197 -0.00210 1.37913 D46 2.48814 -0.00078 0.00000 0.00043 0.00057 2.48871 D47 -0.34028 -0.00102 0.00000 0.01091 0.01104 -0.32924 D48 -2.20695 -0.00039 0.00000 0.00840 0.00849 -2.19846 D49 1.77156 -0.00066 0.00000 0.01442 0.01421 1.78577 D50 2.69620 0.00056 0.00000 0.01118 0.01129 2.70749 D51 1.58792 0.00058 0.00000 0.00776 0.00773 1.59565 D52 -1.88184 0.00063 0.00000 0.01217 0.01215 -1.86969 D53 -0.01525 -0.00024 0.00000 0.01356 0.01370 -0.00155 D54 2.28306 0.00018 0.00000 0.01589 0.01599 2.29905 D55 -1.38921 0.00106 0.00000 0.00936 0.00949 -1.37972 D56 -2.49749 0.00107 0.00000 0.00594 0.00593 -2.49156 D57 0.31594 0.00113 0.00000 0.01035 0.01035 0.32629 D58 2.18253 0.00025 0.00000 0.01174 0.01190 2.19443 D59 -1.80235 0.00067 0.00000 0.01408 0.01419 -1.78815 D60 0.06285 0.00020 0.00000 -0.06094 -0.06101 0.00185 D61 2.25095 0.00033 0.00000 -0.10616 -0.10436 2.14659 D62 -2.06632 0.00078 0.00000 -0.07802 -0.07782 -2.14415 D63 -0.78174 0.00092 0.00000 -0.05924 -0.05903 -0.84078 D64 2.20848 -0.00048 0.00000 -0.05447 -0.05475 2.15373 D65 -1.88661 -0.00034 0.00000 -0.09968 -0.09810 -1.98472 D66 0.07930 0.00010 0.00000 -0.07155 -0.07157 0.00774 D67 1.36389 0.00024 0.00000 -0.05276 -0.05278 1.31111 D68 -2.06006 -0.00030 0.00000 -0.06651 -0.06589 -2.12595 D69 0.12804 -0.00017 0.00000 -0.11172 -0.10924 0.01880 D70 2.09395 0.00028 0.00000 -0.08359 -0.08270 2.01125 D71 -2.90465 0.00042 0.00000 -0.06480 -0.06392 -2.96857 D72 0.85482 -0.00076 0.00000 -0.01491 -0.01495 0.83987 D73 3.04292 -0.00063 0.00000 -0.06012 -0.05831 2.98461 D74 -1.27436 -0.00018 0.00000 -0.03199 -0.03177 -1.30612 D75 0.01023 -0.00004 0.00000 -0.01320 -0.01298 -0.00275 D76 2.77824 0.00083 0.00000 0.02305 0.02294 2.80118 D77 1.67241 0.00075 0.00000 0.03939 0.03926 1.71167 D78 2.31096 0.00068 0.00000 0.03291 0.03273 2.34369 D79 -1.95988 0.00039 0.00000 0.03001 0.03008 -1.92980 D80 0.20305 0.00029 0.00000 0.04434 0.04425 0.24730 D81 0.97383 -0.00005 0.00000 0.14872 0.14955 1.12338 D82 -0.13200 -0.00013 0.00000 0.16506 0.16587 0.03387 D83 0.50654 -0.00020 0.00000 0.15859 0.15935 0.66589 D84 2.51890 -0.00049 0.00000 0.15569 0.15670 2.67559 D85 -1.60136 -0.00060 0.00000 0.17002 0.17087 -1.43050 D86 -1.56395 0.00042 0.00000 0.01689 0.01697 -1.54698 D87 -2.66978 0.00033 0.00000 0.03323 0.03329 -2.63649 D88 -2.03124 0.00027 0.00000 0.02675 0.02676 -2.00448 D89 -0.01889 -0.00002 0.00000 0.02385 0.02412 0.00523 D90 2.14404 -0.00013 0.00000 0.03818 0.03829 2.18232 D91 1.53411 -0.00009 0.00000 0.02188 0.02167 1.55578 D92 2.62904 -0.00047 0.00000 0.01644 0.01632 2.64537 D93 1.98104 -0.00022 0.00000 0.03091 0.03063 2.01167 D94 -0.01896 -0.00002 0.00000 0.02406 0.02417 0.00521 D95 -2.19452 0.00016 0.00000 0.01958 0.01958 -2.17494 D96 -1.31569 0.00088 0.00000 0.16289 0.16365 -1.15204 D97 -0.22075 0.00050 0.00000 0.15745 0.15830 -0.06245 D98 -0.86876 0.00075 0.00000 0.17192 0.17261 -0.69615 D99 -2.86875 0.00094 0.00000 0.16507 0.16615 -2.70261 D100 1.23887 0.00112 0.00000 0.16059 0.16156 1.40043 D101 -2.81436 -0.00057 0.00000 0.02667 0.02629 -2.78807 D102 -1.71942 -0.00095 0.00000 0.02123 0.02094 -1.69848 D103 -2.36743 -0.00070 0.00000 0.03570 0.03525 -2.33218 D104 1.91576 -0.00051 0.00000 0.02885 0.02879 1.94455 D105 -0.25980 -0.00032 0.00000 0.02437 0.02420 -0.23560 D106 0.00957 -0.00083 0.00000 0.00440 0.00445 0.01403 D107 3.11482 -0.00023 0.00000 0.00700 0.00709 3.12191 D108 -0.00190 0.00084 0.00000 -0.01132 -0.01124 -0.01314 D109 -3.10382 0.00023 0.00000 -0.01611 -0.01598 -3.11980 D110 -1.97942 0.00089 0.00000 0.00754 0.00757 -1.97184 D111 -1.53149 0.00015 0.00000 -0.00137 -0.00129 -1.53278 D112 -2.38608 0.00030 0.00000 0.01343 0.01347 -2.37261 D113 -1.90433 0.00020 0.00000 -0.00223 -0.00193 -1.90627 D114 -0.01367 0.00048 0.00000 0.00431 0.00418 -0.00949 D115 2.56557 -0.00036 0.00000 0.02229 0.02234 2.58790 D116 1.20812 0.00017 0.00000 0.00426 0.00425 1.21237 D117 1.65605 -0.00057 0.00000 -0.00465 -0.00462 1.65143 D118 0.80146 -0.00042 0.00000 0.01015 0.01015 0.81161 D119 1.28320 -0.00052 0.00000 -0.00551 -0.00526 1.27794 D120 -3.10932 -0.00024 0.00000 0.00104 0.00086 -3.10846 D121 -0.53008 -0.00108 0.00000 0.01902 0.01901 -0.51107 D122 1.96838 -0.00069 0.00000 0.00523 0.00556 1.97394 D123 1.51270 -0.00035 0.00000 0.02070 0.02064 1.53333 D124 2.37707 -0.00008 0.00000 -0.00115 -0.00105 2.37602 D125 1.90124 -0.00013 0.00000 0.00779 0.00789 1.90913 D126 -0.00670 -0.00051 0.00000 0.01392 0.01383 0.00713 D127 -2.57067 0.00041 0.00000 -0.01254 -0.01246 -2.58312 D128 -1.22328 0.00005 0.00000 0.01123 0.01150 -1.21178 D129 -1.67897 0.00039 0.00000 0.02670 0.02658 -1.65239 D130 -0.81460 0.00066 0.00000 0.00485 0.00489 -0.80970 D131 -1.29042 0.00061 0.00000 0.01379 0.01383 -1.27659 D132 3.08482 0.00022 0.00000 0.01992 0.01977 3.10459 D133 0.52085 0.00115 0.00000 -0.00653 -0.00651 0.51434 D134 0.01029 -0.00014 0.00000 -0.01061 -0.01081 -0.00052 D135 0.47838 -0.00049 0.00000 -0.02336 -0.02320 0.45517 D136 0.01932 -0.00002 0.00000 -0.00980 -0.00992 0.00939 D137 -0.50585 -0.00084 0.00000 -0.00680 -0.00677 -0.51262 D138 1.90287 -0.00034 0.00000 -0.01542 -0.01533 1.88754 D139 -1.84034 -0.00126 0.00000 0.00683 0.00695 -1.83339 D140 -0.46003 0.00043 0.00000 0.00545 0.00514 -0.45489 D141 0.00806 0.00008 0.00000 -0.00730 -0.00725 0.00081 D142 -0.45100 0.00055 0.00000 0.00626 0.00603 -0.44497 D143 -0.97616 -0.00027 0.00000 0.00926 0.00918 -0.96699 D144 1.43255 0.00023 0.00000 0.00064 0.00062 1.43318 D145 -2.31066 -0.00069 0.00000 0.02289 0.02291 -2.28775 D146 0.00695 -0.00001 0.00000 -0.01604 -0.01627 -0.00932 D147 0.47503 -0.00036 0.00000 -0.02879 -0.02866 0.44637 D148 0.01598 0.00011 0.00000 -0.01523 -0.01538 0.00059 D149 -0.50919 -0.00072 0.00000 -0.01224 -0.01223 -0.52142 D150 1.89953 -0.00021 0.00000 -0.02085 -0.02078 1.87874 D151 -1.84368 -0.00113 0.00000 0.00140 0.00150 -1.84219 D152 0.52695 0.00068 0.00000 -0.01764 -0.01779 0.50916 D153 0.99503 0.00033 0.00000 -0.03039 -0.03018 0.96485 D154 0.53597 0.00080 0.00000 -0.01683 -0.01690 0.51907 D155 0.01081 -0.00002 0.00000 -0.01384 -0.01375 -0.00294 D156 2.41953 0.00049 0.00000 -0.02246 -0.02230 2.39722 D157 -1.32369 -0.00044 0.00000 -0.00020 -0.00002 -1.32371 D158 -1.88049 0.00019 0.00000 -0.00602 -0.00618 -1.88667 D159 -1.41241 -0.00016 0.00000 -0.01877 -0.01857 -1.43097 D160 -1.87146 0.00031 0.00000 -0.00521 -0.00529 -1.87675 D161 -2.39663 -0.00051 0.00000 -0.00222 -0.00214 -2.39877 D162 0.01209 -0.00001 0.00000 -0.01083 -0.01069 0.00140 D163 2.55206 -0.00093 0.00000 0.01142 0.01159 2.56365 D164 1.85114 0.00099 0.00000 -0.02360 -0.02388 1.82725 D165 2.31922 0.00065 0.00000 -0.03635 -0.03627 2.28295 D166 1.86017 0.00111 0.00000 -0.02279 -0.02299 1.83717 D167 1.33500 0.00029 0.00000 -0.01979 -0.01985 1.31516 D168 -2.53947 0.00080 0.00000 -0.02841 -0.02840 -2.56786 D169 0.00051 -0.00012 0.00000 -0.00616 -0.00612 -0.00561 Item Value Threshold Converged? Maximum Force 0.015376 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.162566 0.001800 NO RMS Displacement 0.021988 0.001200 NO Predicted change in Energy= 9.265967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332427 -1.367281 0.298679 2 6 0 1.344674 1.372996 0.307867 3 6 0 0.867862 0.699566 1.437092 4 6 0 0.864696 -0.695926 1.432894 5 1 0 1.185046 -2.453803 0.204641 6 1 0 1.192491 2.458559 0.205742 7 1 0 0.417555 1.251060 2.278883 8 1 0 0.406976 -1.246319 2.271456 9 6 0 2.396271 -0.761300 -0.543851 10 1 0 2.299482 -1.143315 -1.598327 11 1 0 3.395989 -1.144256 -0.189075 12 6 0 2.400118 0.762195 -0.538161 13 1 0 3.409371 1.134320 -0.199063 14 1 0 2.297071 1.154410 -1.589671 15 8 0 -2.166616 -0.002678 0.227563 16 6 0 -1.467311 1.143880 -0.216273 17 6 0 -1.465195 -1.148824 -0.211855 18 6 0 -0.269725 0.710870 -0.993745 19 8 0 -1.965145 2.224617 0.069390 20 6 0 -0.266972 -0.715448 -0.990448 21 8 0 -1.961253 -2.229951 0.075383 22 1 0 0.099392 1.324845 -1.820501 23 1 0 0.100669 -1.330168 -1.818211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.740319 0.000000 3 C 2.404924 1.398573 0.000000 4 C 1.398546 2.403435 1.395502 0.000000 5 H 1.100498 3.831518 3.400483 2.168263 0.000000 6 H 3.829526 1.100925 2.171557 3.400606 4.912368 7 H 3.407918 2.181587 1.102513 2.169421 4.314805 8 H 2.182416 3.405257 2.166807 1.102556 2.516970 9 C 1.486215 2.527152 2.897292 2.501502 2.211759 10 H 2.141025 3.298038 3.828775 3.383351 2.491996 11 H 2.132119 3.285027 3.526404 3.039609 2.599653 12 C 2.524863 1.484184 2.500671 2.892869 3.517215 13 H 3.289293 2.139373 3.053732 3.533900 4.240899 14 H 3.294743 2.134360 3.377990 3.822478 4.180354 15 O 3.756394 3.772013 3.341281 3.335006 4.152370 16 C 3.796003 2.869578 2.895525 3.397484 4.489487 17 C 2.852202 3.811174 3.402753 2.887682 2.983323 18 C 2.925057 2.176898 2.683878 3.025650 3.683428 19 O 4.881422 3.425935 3.496043 4.289139 5.641774 20 C 2.155182 2.940173 3.030357 2.674628 2.560951 21 O 3.412095 4.895348 4.294207 3.490281 3.156900 22 H 3.641269 2.466373 3.404913 3.905609 4.422446 23 H 2.449455 3.657165 3.912213 3.399365 2.555457 6 7 8 9 10 6 H 0.000000 7 H 2.521209 0.000000 8 H 4.313969 2.497413 0.000000 9 C 3.518304 3.991583 3.481162 0.000000 10 H 4.177749 4.930258 4.308992 1.125711 0.000000 11 H 4.241646 4.549662 3.872832 1.127811 1.785587 12 C 2.211200 3.479264 3.987567 1.523510 2.182899 13 H 2.613816 3.886490 4.559088 2.176837 2.894376 14 H 2.478792 4.302050 4.923847 2.184840 2.297742 15 O 4.164344 3.529549 3.513904 4.689405 4.957918 16 C 2.996836 3.128900 3.926169 4.320218 4.618448 17 C 4.500099 3.938016 3.111489 3.895037 4.011873 18 C 2.575123 3.387367 3.866530 3.078510 3.225576 19 O 3.169224 3.392187 4.745888 5.321063 5.684302 20 C 3.692589 3.876113 3.372840 2.700818 2.671942 21 O 5.652010 4.757266 3.376208 4.639872 4.704886 22 H 2.566287 4.112374 4.842479 3.355218 3.313845 23 H 4.432033 4.852766 4.101980 2.686522 2.217666 11 12 13 14 15 11 H 0.000000 12 C 2.179031 0.000000 13 H 2.278637 1.127854 0.000000 14 H 2.907431 1.126999 1.780844 0.000000 15 O 5.693800 4.693231 5.706698 4.956379 0.000000 16 C 5.374755 3.899526 4.876722 4.007107 1.414430 17 C 4.861239 4.324247 5.382778 4.621461 1.413764 18 C 4.186459 2.708921 3.787687 2.672133 2.366208 19 O 6.337023 4.643632 5.490559 4.697266 2.241975 20 C 3.774037 3.082428 4.190874 3.229512 2.366482 21 O 5.472542 5.324559 6.343283 5.688552 2.241891 22 H 4.430075 2.693383 3.690707 2.216331 3.330417 23 H 3.680731 3.362139 4.432026 3.324085 3.329865 16 17 18 19 20 16 C 0.000000 17 C 2.292709 0.000000 18 C 1.492037 2.344987 0.000000 19 O 1.223697 3.421864 2.509210 0.000000 20 C 2.344623 1.493238 1.426324 3.556828 0.000000 21 O 3.422247 1.223689 3.557068 4.454574 2.510041 22 H 2.249634 3.339867 1.093955 2.939998 2.232936 23 H 3.338515 2.250599 2.232213 4.524060 1.094639 21 22 23 21 O 0.000000 22 H 4.525175 0.000000 23 H 2.940549 2.655015 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320259 -1.370907 0.304109 2 6 0 1.341459 1.369319 0.312012 3 6 0 0.852819 0.698067 1.437471 4 6 0 0.845090 -0.697409 1.433953 5 1 0 1.170105 -2.456989 0.209368 6 1 0 1.193730 2.455322 0.208043 7 1 0 0.397171 1.251490 2.275111 8 1 0 0.378425 -1.245845 2.268861 9 6 0 2.393240 -0.768881 -0.529624 10 1 0 2.304187 -1.151140 -1.584694 11 1 0 3.388629 -1.154937 -0.166141 12 6 0 2.402060 0.754595 -0.524674 13 1 0 3.409605 1.123577 -0.177170 14 1 0 2.309275 1.146584 -1.577223 15 8 0 -2.173533 0.005166 0.202463 16 6 0 -1.466695 1.149179 -0.235975 17 6 0 -1.472172 -1.143516 -0.230376 18 6 0 -0.263956 0.711814 -1.002985 19 8 0 -1.963381 2.231702 0.044885 20 6 0 -0.265932 -0.714503 -0.998941 21 8 0 -1.974223 -2.222851 0.053168 22 1 0 0.114218 1.324129 -1.826874 23 1 0 0.106725 -1.330873 -1.823228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2512594 0.8514011 0.6444836 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 467.5317606670 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.495018960208E-01 A.U. after 14 cycles Convg = 0.5834D-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 -0.010332644 0.006605088 -0.000583517 2 6 -0.011770476 -0.007043979 0.000115202 3 6 0.006286998 0.000278594 0.000752493 4 6 0.005160321 0.000596566 0.001832580 5 1 0.000576063 -0.001019512 0.000157979 6 1 0.000844023 0.000578078 0.000631534 7 1 -0.001228107 -0.000158709 -0.002544556 8 1 -0.000899388 -0.000159637 -0.002465407 9 6 0.004022372 -0.000366506 -0.003386576 10 1 -0.000290597 0.001569963 0.000242039 11 1 -0.001341339 0.001505749 0.002056328 12 6 0.005048292 0.000703473 -0.006163844 13 1 -0.001830192 -0.001156504 0.003035446 14 1 -0.000228623 -0.002157166 0.000218920 15 8 0.005686589 0.000001865 -0.000930673 16 6 -0.001968800 -0.001939820 -0.001469721 17 6 -0.002218678 0.002063268 -0.001657397 18 6 -0.002633042 -0.010958268 0.003260887 19 8 0.003424443 -0.007240450 -0.000738990 20 6 -0.002803787 0.010922570 0.002811841 21 8 0.003527429 0.007269929 -0.000736100 22 1 0.001642137 0.000980453 0.002824241 23 1 0.001327006 -0.000875044 0.002737289 ------------------------------------------------------------------- Cartesian Forces: Max 0.011770476 RMS 0.003860487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011364748 RMS 0.001469036 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03443 0.00012 0.00301 0.00987 0.01056 Eigenvalues --- 0.01135 0.01373 0.01648 0.01774 0.02470 Eigenvalues --- 0.02524 0.02619 0.02730 0.02830 0.03234 Eigenvalues --- 0.03274 0.03623 0.03743 0.04000 0.04202 Eigenvalues --- 0.04289 0.04916 0.05069 0.05090 0.05837 Eigenvalues --- 0.05850 0.06483 0.06776 0.07634 0.07896 Eigenvalues --- 0.08242 0.09406 0.09937 0.10765 0.12452 Eigenvalues --- 0.13067 0.15072 0.15465 0.21068 0.23582 Eigenvalues --- 0.24973 0.24995 0.25976 0.26100 0.26726 Eigenvalues --- 0.27190 0.28185 0.30221 0.31040 0.31137 Eigenvalues --- 0.31328 0.31368 0.31499 0.31872 0.33542 Eigenvalues --- 0.33785 0.33899 0.36191 0.39821 0.43118 Eigenvalues --- 0.56359 0.94897 0.96106 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35319 -0.32907 -0.22776 -0.21055 -0.19399 R5 R24 D18 D3 R21 1 -0.17752 -0.15471 -0.14611 0.14207 -0.14121 RFO step: Lambda0=7.846420201D-05 Lambda=-1.89849876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687151 RMS(Int)= 0.00017243 Iteration 2 RMS(Cart)= 0.00008760 RMS(Int)= 0.00007207 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64287 -0.00318 0.00000 -0.01051 -0.01054 2.63233 R2 2.07964 0.00093 0.00000 0.00323 0.00323 2.08287 R3 2.80854 0.00119 0.00000 0.00817 0.00819 2.81673 R4 4.07270 -0.00112 0.00000 0.01562 0.01559 4.08829 R5 4.62880 -0.00133 0.00000 -0.01116 -0.01116 4.61764 R6 2.64292 -0.00397 0.00000 -0.01243 -0.01240 2.63052 R7 2.08045 0.00067 0.00000 0.00214 0.00211 2.08256 R8 2.80470 0.00158 0.00000 0.01015 0.01018 2.81488 R9 4.11374 -0.00129 0.00000 0.00779 0.00779 4.12153 R10 4.66077 -0.00137 0.00000 -0.01843 -0.01844 4.64233 R11 2.63712 -0.00433 0.00000 -0.00102 -0.00098 2.63613 R12 2.08345 -0.00152 0.00000 -0.00347 -0.00347 2.07998 R13 5.07179 -0.00067 0.00000 0.00313 0.00306 5.07485 R14 2.08353 -0.00142 0.00000 -0.00356 -0.00356 2.07997 R15 5.05432 -0.00041 0.00000 0.01030 0.01027 5.06459 R16 4.83950 -0.00036 0.00000 0.02035 0.02032 4.85982 R17 4.86628 -0.00059 0.00000 0.01442 0.01449 4.88076 R18 2.12729 -0.00073 0.00000 -0.00292 -0.00292 2.12437 R19 2.13125 -0.00105 0.00000 -0.00157 -0.00157 2.12968 R20 2.87902 -0.00521 0.00000 -0.00671 -0.00665 2.87237 R21 5.10381 -0.00020 0.00000 0.01609 0.01606 5.11987 R22 2.13134 -0.00111 0.00000 -0.00163 -0.00163 2.12970 R23 2.12972 -0.00093 0.00000 -0.00406 -0.00406 2.12566 R24 5.11912 -0.00022 0.00000 0.02069 0.02075 5.13987 R25 2.67289 -0.00740 0.00000 -0.01421 -0.01422 2.65866 R26 2.67163 -0.00741 0.00000 -0.01403 -0.01404 2.65759 R27 2.81954 -0.00541 0.00000 -0.01300 -0.01300 2.80654 R28 2.31245 -0.00796 0.00000 -0.00775 -0.00775 2.30470 R29 2.82181 -0.00544 0.00000 -0.01332 -0.01332 2.80849 R30 2.31244 -0.00803 0.00000 -0.00780 -0.00780 2.30463 R31 2.69536 -0.01136 0.00000 -0.03099 -0.03108 2.66428 R32 2.06727 -0.00084 0.00000 -0.00145 -0.00136 2.06592 R33 2.06857 -0.00085 0.00000 -0.00203 -0.00201 2.06656 A1 2.09261 0.00003 0.00000 -0.00046 -0.00046 2.09215 A2 2.09835 0.00108 0.00000 0.00450 0.00449 2.10283 A3 2.12402 0.00107 0.00000 0.00219 0.00214 2.12616 A4 2.03754 -0.00154 0.00000 -0.00513 -0.00512 2.03242 A5 1.44422 -0.00015 0.00000 -0.00066 -0.00064 1.44358 A6 1.43422 -0.00031 0.00000 -0.00044 -0.00041 1.43382 A7 2.09736 0.00002 0.00000 -0.00034 -0.00036 2.09700 A8 2.09963 0.00129 0.00000 0.00363 0.00361 2.10324 A9 2.11207 0.00122 0.00000 0.00342 0.00336 2.11543 A10 2.03893 -0.00176 0.00000 -0.00616 -0.00617 2.03276 A11 1.43983 -0.00011 0.00000 0.00060 0.00065 1.44048 A12 1.42943 -0.00043 0.00000 0.00234 0.00235 1.43178 A13 2.07128 -0.00053 0.00000 -0.00055 -0.00054 2.07075 A14 2.11165 0.00001 0.00000 0.00264 0.00259 2.11423 A15 2.09622 0.00040 0.00000 -0.00471 -0.00509 2.09113 A16 1.57132 -0.00066 0.00000 -0.00082 -0.00082 1.57050 A17 2.11333 -0.00034 0.00000 -0.02404 -0.02408 2.08925 A18 2.07341 -0.00064 0.00000 -0.00271 -0.00274 2.07067 A19 2.11299 -0.00006 0.00000 0.00123 0.00121 2.11420 A20 2.09191 0.00057 0.00000 -0.00148 -0.00188 2.09003 A21 1.58178 -0.00073 0.00000 -0.00512 -0.00513 1.57665 A22 2.10576 -0.00031 0.00000 -0.02241 -0.02243 2.08333 A23 1.90828 0.00066 0.00000 0.00685 0.00685 1.91513 A24 1.89413 0.00027 0.00000 -0.00506 -0.00509 1.88904 A25 1.99042 -0.00112 0.00000 -0.00240 -0.00237 1.98806 A26 1.82932 0.00013 0.00000 0.00918 0.00920 1.83851 A27 1.92098 -0.00048 0.00000 -0.00449 -0.00449 1.91649 A28 1.33469 0.00009 0.00000 0.00067 0.00069 1.33538 A29 1.91361 0.00066 0.00000 -0.00310 -0.00317 1.91045 A30 2.77034 -0.00014 0.00000 -0.00136 -0.00145 2.76889 A31 1.55693 -0.00058 0.00000 0.00044 0.00047 1.55740 A32 1.99530 -0.00138 0.00000 -0.00556 -0.00559 1.98971 A33 1.90623 -0.00001 0.00000 -0.01178 -0.01175 1.89448 A34 1.90033 0.00088 0.00000 0.01002 0.01005 1.91038 A35 1.91062 0.00102 0.00000 -0.00163 -0.00204 1.90857 A36 1.92229 -0.00050 0.00000 -0.00342 -0.00340 1.91889 A37 1.54873 -0.00062 0.00000 -0.00505 -0.00510 1.54363 A38 1.82091 0.00013 0.00000 0.01413 0.01438 1.83529 A39 2.78978 -0.00053 0.00000 -0.00452 -0.00506 2.78472 A40 1.32798 0.00014 0.00000 0.01168 0.01174 1.33972 A41 1.89056 -0.00261 0.00000 -0.00863 -0.00866 1.88191 A42 1.90191 0.00158 0.00000 0.00377 0.00377 1.90568 A43 2.02809 -0.00139 0.00000 -0.00382 -0.00382 2.02427 A44 2.35250 -0.00017 0.00000 0.00014 0.00014 2.35264 A45 1.90169 0.00162 0.00000 0.00408 0.00408 1.90577 A46 2.02882 -0.00134 0.00000 -0.00373 -0.00373 2.02509 A47 2.35194 -0.00026 0.00000 -0.00020 -0.00020 2.35175 A48 1.76748 -0.00065 0.00000 -0.00536 -0.00537 1.76211 A49 1.87690 0.00021 0.00000 0.00158 0.00162 1.87852 A50 0.85038 -0.00054 0.00000 -0.00366 -0.00366 0.84672 A51 0.96430 0.00003 0.00000 -0.00178 -0.00178 0.96252 A52 1.43990 -0.00029 0.00000 -0.00343 -0.00345 1.43646 A53 1.56367 0.00075 0.00000 0.00351 0.00354 1.56721 A54 2.14581 -0.00081 0.00000 -0.01704 -0.01702 2.12879 A55 0.86212 0.00002 0.00000 -0.00261 -0.00263 0.85949 A56 1.58688 -0.00034 0.00000 -0.00366 -0.00368 1.58321 A57 2.31380 0.00041 0.00000 0.00045 0.00047 2.31428 A58 1.34850 -0.00027 0.00000 -0.01367 -0.01365 1.33485 A59 2.34331 -0.00020 0.00000 -0.00557 -0.00559 2.33772 A60 1.58745 0.00062 0.00000 0.00350 0.00353 1.59099 A61 1.35300 -0.00060 0.00000 -0.01179 -0.01179 1.34121 A62 1.86561 -0.00027 0.00000 0.00060 0.00061 1.86621 A63 2.09642 0.00025 0.00000 0.00165 0.00150 2.09792 A64 2.16801 0.00020 0.00000 0.00816 0.00811 2.17611 A65 1.76791 -0.00056 0.00000 -0.00463 -0.00464 1.76327 A66 1.88101 0.00021 0.00000 -0.00048 -0.00048 1.88053 A67 0.85296 -0.00038 0.00000 -0.00434 -0.00433 0.84863 A68 0.96803 0.00001 0.00000 -0.00180 -0.00180 0.96623 A69 1.43963 -0.00028 0.00000 -0.00336 -0.00337 1.43626 A70 1.56641 0.00064 0.00000 0.00243 0.00242 1.56883 A71 2.14975 -0.00072 0.00000 -0.01733 -0.01728 2.13246 A72 0.86612 0.00003 0.00000 -0.00256 -0.00255 0.86357 A73 1.58544 -0.00029 0.00000 -0.00220 -0.00221 1.58322 A74 2.31987 0.00045 0.00000 -0.00189 -0.00188 2.31799 A75 1.35028 -0.00034 0.00000 -0.01406 -0.01403 1.33625 A76 2.34637 -0.00021 0.00000 -0.00466 -0.00466 2.34170 A77 1.59006 0.00059 0.00000 0.00111 0.00109 1.59115 A78 1.35341 -0.00052 0.00000 -0.01049 -0.01044 1.34298 A79 1.86490 -0.00031 0.00000 0.00023 0.00025 1.86515 A80 2.09533 0.00022 0.00000 0.00097 0.00081 2.09614 A81 2.16575 0.00026 0.00000 0.00991 0.00986 2.17561 D1 -2.96391 0.00002 0.00000 -0.00079 -0.00078 -2.96469 D2 0.07162 -0.00134 0.00000 -0.03301 -0.03305 0.03857 D3 0.53817 0.00171 0.00000 0.00373 0.00374 0.54192 D4 -2.70948 0.00035 0.00000 -0.02849 -0.02853 -2.73801 D5 -1.20813 0.00060 0.00000 -0.00049 -0.00050 -1.20863 D6 1.82740 -0.00076 0.00000 -0.03271 -0.03278 1.79462 D7 -2.67224 -0.00059 0.00000 0.00411 0.00411 -2.66812 D8 1.62501 -0.00123 0.00000 -0.00761 -0.00762 1.61739 D9 -0.51348 -0.00151 0.00000 0.00178 0.00179 -0.51169 D10 0.81884 0.00075 0.00000 0.00763 0.00763 0.82648 D11 -1.16710 0.00011 0.00000 -0.00409 -0.00409 -1.17119 D12 2.97760 -0.00017 0.00000 0.00530 0.00531 2.98291 D13 -0.53840 0.00071 0.00000 0.00734 0.00731 -0.53109 D14 -2.52435 0.00006 0.00000 -0.00438 -0.00441 -2.52876 D15 1.62035 -0.00022 0.00000 0.00501 0.00499 1.62535 D16 2.94770 0.00011 0.00000 0.00592 0.00595 2.95364 D17 -0.09759 0.00155 0.00000 0.03732 0.03742 -0.06016 D18 -0.52957 -0.00177 0.00000 -0.00512 -0.00512 -0.53469 D19 2.70833 -0.00033 0.00000 0.02628 0.02635 2.73469 D20 1.20282 -0.00061 0.00000 0.00296 0.00297 1.20578 D21 -1.84247 0.00083 0.00000 0.03437 0.03445 -1.80802 D22 0.50867 0.00152 0.00000 0.00920 0.00922 0.51789 D23 -1.63845 0.00117 0.00000 0.02430 0.02457 -1.61388 D24 2.66651 0.00055 0.00000 0.00849 0.00850 2.67501 D25 -2.95772 0.00001 0.00000 -0.00047 -0.00046 -2.95818 D26 1.17835 -0.00034 0.00000 0.01462 0.01489 1.19324 D27 -0.79988 -0.00096 0.00000 -0.00118 -0.00117 -0.80106 D28 -1.60850 0.00010 0.00000 0.00310 0.00316 -1.60535 D29 2.52757 -0.00025 0.00000 0.01820 0.01851 2.54607 D30 0.54934 -0.00087 0.00000 0.00239 0.00244 0.55178 D31 -0.00484 0.00003 0.00000 -0.00196 -0.00198 -0.00682 D32 -3.04167 0.00141 0.00000 0.02969 0.02964 -3.01203 D33 -0.83463 0.00075 0.00000 -0.00229 -0.00230 -0.83694 D34 3.04132 -0.00142 0.00000 -0.03267 -0.03260 3.00872 D35 0.00448 -0.00004 0.00000 -0.00102 -0.00098 0.00351 D36 2.21152 -0.00070 0.00000 -0.03299 -0.03292 2.17860 D37 0.83062 -0.00069 0.00000 -0.00037 -0.00037 0.83025 D38 -2.20621 0.00069 0.00000 0.03128 0.03125 -2.17497 D39 0.00083 0.00003 0.00000 -0.00070 -0.00069 0.00013 D40 -2.70714 -0.00048 0.00000 0.00064 0.00065 -2.70649 D41 -1.59756 -0.00029 0.00000 -0.00058 -0.00059 -1.59815 D42 1.86767 -0.00042 0.00000 0.00157 0.00157 1.86924 D43 -0.00155 -0.00006 0.00000 0.00129 0.00130 -0.00025 D44 -2.30050 -0.00051 0.00000 -0.00282 -0.00277 -2.30327 D45 1.37913 -0.00034 0.00000 0.01762 0.01755 1.39668 D46 2.48871 -0.00015 0.00000 0.01640 0.01631 2.50502 D47 -0.32924 -0.00028 0.00000 0.01854 0.01847 -0.31077 D48 -2.19846 0.00008 0.00000 0.01827 0.01820 -2.18026 D49 1.78577 -0.00037 0.00000 0.01416 0.01413 1.79990 D50 2.70749 0.00037 0.00000 0.00011 0.00009 2.70758 D51 1.59565 0.00021 0.00000 0.00101 0.00099 1.59664 D52 -1.86969 0.00033 0.00000 0.00125 0.00125 -1.86844 D53 -0.00155 -0.00006 0.00000 0.00130 0.00130 -0.00025 D54 2.29905 0.00043 0.00000 0.00655 0.00649 2.30554 D55 -1.37972 0.00040 0.00000 -0.01540 -0.01532 -1.39504 D56 -2.49156 0.00025 0.00000 -0.01449 -0.01442 -2.50598 D57 0.32629 0.00037 0.00000 -0.01425 -0.01417 0.31213 D58 2.19443 -0.00002 0.00000 -0.01421 -0.01411 2.18032 D59 -1.78815 0.00047 0.00000 -0.00896 -0.00892 -1.79708 D60 0.00185 0.00008 0.00000 -0.00754 -0.00753 -0.00569 D61 2.14659 -0.00013 0.00000 -0.02818 -0.02828 2.11831 D62 -2.14415 0.00032 0.00000 -0.01403 -0.01406 -2.15820 D63 -0.84078 0.00030 0.00000 -0.00304 -0.00302 -0.84379 D64 2.15373 -0.00024 0.00000 -0.00375 -0.00372 2.15001 D65 -1.98472 -0.00045 0.00000 -0.02438 -0.02446 -2.00918 D66 0.00774 0.00000 0.00000 -0.01024 -0.01024 -0.00251 D67 1.31111 -0.00002 0.00000 0.00076 0.00080 1.31190 D68 -2.12595 0.00002 0.00000 0.00302 0.00303 -2.12291 D69 0.01880 -0.00019 0.00000 -0.01762 -0.01771 0.00108 D70 2.01125 0.00026 0.00000 -0.00347 -0.00349 2.00776 D71 -2.96857 0.00024 0.00000 0.00753 0.00755 -2.96102 D72 0.83987 -0.00017 0.00000 -0.00512 -0.00512 0.83475 D73 2.98461 -0.00038 0.00000 -0.02576 -0.02587 2.95874 D74 -1.30612 0.00007 0.00000 -0.01161 -0.01165 -1.31777 D75 -0.00275 0.00005 0.00000 -0.00062 -0.00061 -0.00336 D76 2.80118 -0.00010 0.00000 0.00395 0.00396 2.80514 D77 1.71167 0.00044 0.00000 0.00790 0.00790 1.71957 D78 2.34369 0.00020 0.00000 0.00677 0.00678 2.35047 D79 -1.92980 0.00028 0.00000 0.00608 0.00609 -1.92371 D80 0.24730 0.00047 0.00000 0.01739 0.01740 0.26470 D81 1.12338 -0.00069 0.00000 -0.02301 -0.02301 1.10037 D82 0.03387 -0.00016 0.00000 -0.01906 -0.01907 0.01480 D83 0.66589 -0.00040 0.00000 -0.02019 -0.02019 0.64570 D84 2.67559 -0.00032 0.00000 -0.02089 -0.02088 2.65471 D85 -1.43050 -0.00013 0.00000 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-2.33243 D104 1.94455 -0.00044 0.00000 -0.00231 -0.00231 1.94224 D105 -0.23560 -0.00058 0.00000 -0.01141 -0.01139 -0.24698 D106 0.01403 -0.00069 0.00000 -0.00320 -0.00321 0.01082 D107 3.12191 -0.00023 0.00000 -0.00093 -0.00094 3.12098 D108 -0.01314 0.00070 0.00000 0.00262 0.00262 -0.01052 D109 -3.11980 0.00020 0.00000 -0.00103 -0.00102 -3.12082 D110 -1.97184 0.00053 0.00000 0.00276 0.00274 -1.96911 D111 -1.53278 -0.00034 0.00000 -0.00005 -0.00005 -1.53283 D112 -2.37261 0.00019 0.00000 0.00346 0.00345 -2.36915 D113 -1.90627 -0.00012 0.00000 0.00006 0.00004 -1.90622 D114 -0.00949 0.00040 0.00000 0.00250 0.00253 -0.00696 D115 2.58790 0.00074 0.00000 0.02175 0.02175 2.60966 D116 1.21237 -0.00002 0.00000 -0.00003 -0.00005 1.21231 D117 1.65143 -0.00089 0.00000 -0.00284 -0.00284 1.64859 D118 0.81161 -0.00036 0.00000 0.00066 0.00066 0.81227 D119 1.27794 -0.00067 0.00000 -0.00273 -0.00275 1.27520 D120 -3.10846 -0.00016 0.00000 -0.00029 -0.00027 -3.10873 D121 -0.51107 0.00019 0.00000 0.01896 0.01896 -0.49211 D122 1.97394 -0.00053 0.00000 -0.00331 -0.00331 1.97063 D123 1.53333 0.00022 0.00000 0.00053 0.00052 1.53385 D124 2.37602 -0.00016 0.00000 -0.00394 -0.00393 2.37209 D125 1.90913 0.00000 0.00000 -0.00204 -0.00206 1.90707 D126 0.00713 -0.00042 0.00000 -0.00096 -0.00096 0.00617 D127 -2.58312 -0.00076 0.00000 -0.02172 -0.02169 -2.60481 D128 -1.21178 0.00008 0.00000 0.00122 0.00122 -1.21056 D129 -1.65239 0.00083 0.00000 0.00506 0.00505 -1.64734 D130 -0.80970 0.00045 0.00000 0.00060 0.00060 -0.80910 D131 -1.27659 0.00061 0.00000 0.00249 0.00248 -1.27412 D132 3.10459 0.00019 0.00000 0.00357 0.00357 3.10817 D133 0.51434 -0.00015 0.00000 -0.01718 -0.01716 0.49718 D134 -0.00052 -0.00008 0.00000 -0.00071 -0.00070 -0.00123 D135 0.45517 -0.00067 0.00000 -0.00327 -0.00325 0.45192 D136 0.00939 -0.00027 0.00000 -0.00186 -0.00186 0.00754 D137 -0.51262 -0.00069 0.00000 -0.00151 -0.00150 -0.51412 D138 1.88754 -0.00076 0.00000 -0.00606 -0.00605 1.88149 D139 -1.83339 -0.00043 0.00000 0.01201 0.01206 -1.82133 D140 -0.45489 0.00062 0.00000 0.00188 0.00187 -0.45302 D141 0.00081 0.00003 0.00000 -0.00068 -0.00068 0.00013 D142 -0.44497 0.00043 0.00000 0.00074 0.00072 -0.44425 D143 -0.96699 0.00001 0.00000 0.00108 0.00108 -0.96591 D144 1.43318 -0.00005 0.00000 -0.00346 -0.00348 1.42970 D145 -2.28775 0.00027 0.00000 0.01460 0.01463 -2.27312 D146 -0.00932 0.00014 0.00000 -0.00013 -0.00012 -0.00944 D147 0.44637 -0.00045 0.00000 -0.00268 -0.00267 0.44370 D148 0.00059 -0.00005 0.00000 -0.00127 -0.00127 -0.00068 D149 -0.52142 -0.00047 0.00000 -0.00092 -0.00092 -0.52234 D150 1.87874 -0.00053 0.00000 -0.00547 -0.00547 1.87328 D151 -1.84219 -0.00021 0.00000 0.01259 0.01264 -1.82955 D152 0.50916 0.00066 0.00000 0.00011 0.00011 0.50927 D153 0.96485 0.00006 0.00000 -0.00244 -0.00243 0.96242 D154 0.51907 0.00047 0.00000 -0.00103 -0.00104 0.51804 D155 -0.00294 0.00005 0.00000 -0.00068 -0.00068 -0.00362 D156 2.39722 -0.00002 0.00000 -0.00523 -0.00523 2.39199 D157 -1.32371 0.00030 0.00000 0.01283 0.01288 -1.31083 D158 -1.88667 0.00069 0.00000 0.00442 0.00442 -1.88225 D159 -1.43097 0.00009 0.00000 0.00186 0.00187 -1.42910 D160 -1.87675 0.00050 0.00000 0.00328 0.00327 -1.87348 D161 -2.39877 0.00008 0.00000 0.00362 0.00362 -2.39514 D162 0.00140 0.00001 0.00000 -0.00092 -0.00093 0.00047 D163 2.56365 0.00034 0.00000 0.01714 0.01718 2.58083 D164 1.82725 0.00032 0.00000 -0.01311 -0.01314 1.81411 D165 2.28295 -0.00027 0.00000 -0.01567 -0.01569 2.26726 D166 1.83717 0.00013 0.00000 -0.01426 -0.01429 1.82288 D167 1.31516 -0.00029 0.00000 -0.01391 -0.01394 1.30122 D168 -2.56786 -0.00036 0.00000 -0.01845 -0.01849 -2.58635 D169 -0.00561 -0.00003 0.00000 -0.00039 -0.00038 -0.00599 Item Value Threshold Converged? Maximum Force 0.011365 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.041890 0.001800 NO RMS Displacement 0.006890 0.001200 NO Predicted change in Energy=-9.603605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332868 -1.362343 0.299534 2 6 0 1.341868 1.367602 0.306207 3 6 0 0.870843 0.699482 1.432901 4 6 0 0.870003 -0.695499 1.431538 5 1 0 1.188235 -2.451027 0.206212 6 1 0 1.192455 2.454725 0.204551 7 1 0 0.395388 1.246187 2.261485 8 1 0 0.390691 -1.242185 2.257899 9 6 0 2.397702 -0.758759 -0.551082 10 1 0 2.298679 -1.133866 -1.606185 11 1 0 3.395132 -1.140575 -0.191316 12 6 0 2.404582 0.761197 -0.543340 13 1 0 3.406463 1.128299 -0.180601 14 1 0 2.311683 1.150671 -1.594516 15 8 0 -2.159245 -0.001830 0.238029 16 6 0 -1.463455 1.134509 -0.213621 17 6 0 -1.462111 -1.138917 -0.207856 18 6 0 -0.276903 0.701747 -0.994972 19 8 0 -1.956510 2.212266 0.074051 20 6 0 -0.275093 -0.708126 -0.991547 21 8 0 -1.952958 -2.216381 0.084490 22 1 0 0.099397 1.322322 -1.812558 23 1 0 0.098158 -1.331450 -1.808895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729968 0.000000 3 C 2.397731 1.392009 0.000000 4 C 1.392968 2.396959 1.394982 0.000000 5 H 1.102207 3.823027 3.395764 2.164388 0.000000 6 H 3.820831 1.102041 2.166369 3.396083 4.905754 7 H 3.395961 2.175701 1.100679 2.164304 4.303736 8 H 2.176541 3.394824 2.163617 1.100672 2.511333 9 C 1.490548 2.524112 2.897232 2.503727 2.213612 10 H 2.148664 3.290907 3.825693 3.385416 2.500557 11 H 2.131442 3.279386 3.520785 3.034472 2.597250 12 C 2.523575 1.489569 2.502337 2.894311 3.515638 13 H 3.276221 2.134666 3.035892 3.515516 4.228680 14 H 3.295564 2.144842 3.383023 3.826720 4.180549 15 O 3.748284 3.760025 3.331815 3.328962 4.147915 16 C 3.783784 2.862584 2.889503 3.391239 4.479262 17 C 2.849433 3.795945 3.393297 2.884959 2.986205 18 C 2.920202 2.181021 2.685497 3.025829 3.678241 19 O 4.862991 3.412719 3.482659 4.276335 5.626117 20 C 2.163430 2.933833 3.028610 2.680064 2.571704 21 O 3.401805 4.873394 4.277186 3.478036 3.152296 22 H 3.631778 2.456613 3.393532 3.897383 4.415786 23 H 2.443550 3.647651 3.902688 3.391252 2.549976 6 7 8 9 10 6 H 0.000000 7 H 2.515324 0.000000 8 H 4.304208 2.488379 0.000000 9 C 3.514269 3.992443 3.485996 0.000000 10 H 4.168990 4.924026 4.310835 1.124168 0.000000 11 H 4.234935 4.550969 3.877582 1.126978 1.790002 12 C 2.212833 3.484123 3.989515 1.519991 2.175343 13 H 2.609518 3.878692 4.545366 2.171599 2.894281 14 H 2.487945 4.306977 4.925147 2.177631 2.284603 15 O 4.155680 3.489709 3.481455 4.686300 4.955373 16 C 2.995278 3.097405 3.898069 4.313569 4.608515 17 C 4.486765 3.903417 3.086015 3.893646 4.012342 18 C 2.582789 3.369406 3.847821 3.079551 3.221286 19 O 3.160980 3.354043 4.712937 5.308196 5.668018 20 C 3.686187 3.853712 3.359670 2.709319 2.680175 21 O 5.632696 4.716292 3.341475 4.632155 4.701770 22 H 2.558484 4.085490 4.819769 3.347301 3.303375 23 H 4.425672 4.827064 4.078279 2.682904 2.218654 11 12 13 14 15 11 H 0.000000 12 C 2.172981 0.000000 13 H 2.268927 1.126991 0.000000 14 H 2.897005 1.124852 1.788351 0.000000 15 O 5.686139 4.692682 5.694695 4.967462 0.000000 16 C 5.364920 3.899972 4.870033 4.019801 1.406904 17 C 4.857271 4.321376 5.370663 4.626722 1.406334 18 C 4.186150 2.719902 3.796358 2.694766 2.357652 19 O 6.320761 4.637444 5.477345 4.704101 2.229397 20 C 3.781260 3.088763 4.193321 3.241930 2.358122 21 O 5.462187 5.314912 6.323017 5.687114 2.229431 22 H 4.422233 2.690660 3.692913 2.229622 3.325621 23 H 3.677367 3.361605 4.432447 3.332653 3.324704 16 17 18 19 20 16 C 0.000000 17 C 2.273434 0.000000 18 C 1.485159 2.326437 0.000000 19 O 1.219597 3.399166 2.499111 0.000000 20 C 2.326516 1.486190 1.409878 3.534310 0.000000 21 O 3.399551 1.219560 3.534100 4.428660 2.499583 22 H 2.243743 3.327322 1.093235 2.928830 2.221941 23 H 3.326333 2.243844 2.221943 4.508333 1.093576 21 22 23 21 O 0.000000 22 H 4.509254 0.000000 23 H 2.928325 2.653775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318031 -1.366183 0.306654 2 6 0 1.335465 1.363718 0.314673 3 6 0 0.849328 0.696601 1.435527 4 6 0 0.844155 -0.698370 1.433520 5 1 0 1.171097 -2.454371 0.211167 6 1 0 1.190630 2.451345 0.211787 7 1 0 0.366006 1.244440 2.258792 8 1 0 0.353593 -1.243903 2.254021 9 6 0 2.394532 -0.765571 -0.531286 10 1 0 2.306579 -1.139924 -1.587637 11 1 0 3.386528 -1.150650 -0.160156 12 6 0 2.406060 0.754353 -0.522774 13 1 0 3.404808 1.118172 -0.148278 14 1 0 2.326569 1.144555 -1.574779 15 8 0 -2.168875 0.005254 0.205292 16 6 0 -1.464356 1.139604 -0.237745 17 6 0 -1.470167 -1.133817 -0.232999 18 6 0 -0.270181 0.703466 -1.005486 19 8 0 -1.957351 2.218775 0.044682 20 6 0 -0.272806 -0.706407 -1.002681 21 8 0 -1.967728 -2.209865 0.053147 22 1 0 0.117506 1.323205 -1.818373 23 1 0 0.107951 -1.330551 -1.815932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613621 0.8532461 0.6481153 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 468.3703619587 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.505247985815E-01 A.U. after 14 cycles Convg = 0.3485D-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 -0.002979417 0.002268029 -0.001191750 2 6 -0.003794128 -0.002591834 -0.001821279 3 6 0.003937371 0.003282785 0.001299263 4 6 0.003264724 -0.003086922 0.000788498 5 1 0.000364234 0.000075171 -0.000220616 6 1 0.000488753 -0.000079013 0.000188863 7 1 -0.000940056 0.000889622 -0.000960960 8 1 -0.000646798 -0.000991601 -0.000851326 9 6 0.001139750 -0.002558271 -0.000810568 10 1 -0.000443517 0.000320355 0.000097981 11 1 -0.000949236 0.000681930 0.001596014 12 6 0.001340023 0.002797284 -0.001943350 13 1 -0.001206400 -0.000441455 0.001993041 14 1 -0.000392948 -0.000797088 0.000130165 15 8 -0.000616063 0.000015901 0.002685676 16 6 -0.001401044 0.002263714 -0.000667733 17 6 -0.001467852 -0.002204046 -0.000736508 18 6 0.000666970 -0.001157817 -0.003317121 19 8 -0.000545649 0.003148143 0.001304852 20 6 0.000193076 0.001265134 -0.003296633 21 8 -0.000550482 -0.003176029 0.001324627 22 1 0.002363181 0.001713625 0.002302922 23 1 0.002175506 -0.001637615 0.002105943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937371 RMS 0.001802154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003527675 RMS 0.000640666 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03296 -0.00639 0.00193 0.00986 0.01057 Eigenvalues --- 0.01234 0.01385 0.01650 0.01781 0.02494 Eigenvalues --- 0.02548 0.02598 0.02652 0.02751 0.03241 Eigenvalues --- 0.03278 0.03577 0.03737 0.03931 0.03980 Eigenvalues --- 0.04293 0.04917 0.05053 0.05086 0.05852 Eigenvalues --- 0.05883 0.06472 0.06733 0.07632 0.07898 Eigenvalues --- 0.08255 0.09233 0.09877 0.10649 0.12433 Eigenvalues --- 0.13059 0.15070 0.15439 0.21019 0.23712 Eigenvalues --- 0.24978 0.25005 0.25962 0.26106 0.26758 Eigenvalues --- 0.27234 0.28281 0.30336 0.31041 0.31136 Eigenvalues --- 0.31328 0.31370 0.31488 0.31860 0.33536 Eigenvalues --- 0.33791 0.33992 0.36110 0.40042 0.43092 Eigenvalues --- 0.56647 0.94897 0.96295 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.34994 -0.33341 -0.22343 -0.21027 -0.17369 R5 R24 R21 R13 R15 1 -0.16403 -0.15556 -0.14411 -0.13449 -0.12956 RFO step: Lambda0=2.146839301D-06 Lambda=-7.49986240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01961004 RMS(Int)= 0.00994608 Iteration 2 RMS(Cart)= 0.00309780 RMS(Int)= 0.00134419 Iteration 3 RMS(Cart)= 0.00009292 RMS(Int)= 0.00134041 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00134041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 -0.00128 0.00000 -0.00810 -0.00797 2.62436 R2 2.08287 0.00000 0.00000 0.00033 0.00052 2.08338 R3 2.81673 -0.00069 0.00000 -0.01124 -0.01111 2.80562 R4 4.08829 -0.00014 0.00000 0.00229 0.00143 4.08972 R5 4.61764 -0.00054 0.00000 -0.05649 -0.05670 4.56094 R6 2.63052 -0.00130 0.00000 -0.00445 -0.00308 2.62744 R7 2.08256 0.00002 0.00000 0.00093 0.00038 2.08294 R8 2.81488 -0.00065 0.00000 -0.00679 -0.00636 2.80852 R9 4.12153 -0.00032 0.00000 -0.04353 -0.04353 4.07800 R10 4.64233 -0.00072 0.00000 -0.09441 -0.09447 4.54786 R11 2.63613 0.00278 0.00000 0.00456 0.00485 2.64098 R12 2.07998 0.00012 0.00000 -0.00091 -0.00091 2.07907 R13 5.07485 0.00038 0.00000 0.02369 0.02184 5.09669 R14 2.07997 0.00014 0.00000 -0.00138 -0.00138 2.07859 R15 5.06459 0.00036 0.00000 0.04251 0.04150 5.10608 R16 4.85982 -0.00032 0.00000 0.01312 0.01276 4.87258 R17 4.88076 -0.00041 0.00000 -0.01793 -0.01577 4.86499 R18 2.12437 -0.00016 0.00000 -0.00657 -0.00657 2.11780 R19 2.12968 -0.00056 0.00000 -0.00764 -0.00764 2.12204 R20 2.87237 0.00088 0.00000 0.00070 0.00181 2.87418 R21 5.11987 -0.00018 0.00000 0.01584 0.01549 5.13536 R22 2.12970 -0.00057 0.00000 -0.00681 -0.00681 2.12290 R23 2.12566 -0.00037 0.00000 -0.01220 -0.01220 2.11347 R24 5.13987 -0.00028 0.00000 0.03171 0.03227 5.17214 R25 2.65866 0.00310 0.00000 0.02678 0.02661 2.68527 R26 2.65759 0.00311 0.00000 0.02774 0.02758 2.68517 R27 2.80654 0.00351 0.00000 0.03649 0.03655 2.84309 R28 2.30470 0.00331 0.00000 0.01235 0.01235 2.31706 R29 2.80849 0.00353 0.00000 0.03519 0.03525 2.84375 R30 2.30463 0.00335 0.00000 0.01260 0.01260 2.31723 R31 2.66428 0.00226 0.00000 0.02372 0.02247 2.68676 R32 2.06592 0.00005 0.00000 0.00472 0.00677 2.07268 R33 2.06656 0.00008 0.00000 0.00349 0.00373 2.07029 A1 2.09215 0.00008 0.00000 -0.00191 -0.00215 2.09000 A2 2.10283 -0.00016 0.00000 -0.00459 -0.00524 2.09759 A3 2.12616 0.00066 0.00000 0.02807 0.02790 2.15405 A4 2.03242 -0.00016 0.00000 -0.00674 -0.00677 2.02565 A5 1.44358 -0.00027 0.00000 -0.00498 -0.00492 1.43866 A6 1.43382 0.00018 0.00000 0.01097 0.01143 1.44524 A7 2.09700 0.00001 0.00000 -0.00254 -0.00385 2.09316 A8 2.10324 -0.00012 0.00000 -0.01354 -0.01494 2.08831 A9 2.11543 0.00075 0.00000 0.04125 0.04084 2.15626 A10 2.03276 -0.00016 0.00000 -0.00899 -0.00972 2.02304 A11 1.44048 -0.00021 0.00000 0.00176 0.00287 1.44335 A12 1.43178 0.00016 0.00000 0.02702 0.02721 1.45899 A13 2.07075 -0.00025 0.00000 -0.00787 -0.00761 2.06313 A14 2.11423 -0.00030 0.00000 -0.00166 -0.00326 2.11097 A15 2.09113 0.00048 0.00000 0.00198 0.00137 2.09251 A16 1.57050 -0.00006 0.00000 0.00867 0.00843 1.57892 A17 2.08925 -0.00042 0.00000 -0.04414 -0.04385 2.04540 A18 2.07067 -0.00018 0.00000 -0.00612 -0.00641 2.06426 A19 2.11420 -0.00034 0.00000 -0.00601 -0.00681 2.10739 A20 2.09003 0.00046 0.00000 0.00452 0.00385 2.09387 A21 1.57665 -0.00004 0.00000 -0.00494 -0.00503 1.57162 A22 2.08333 -0.00039 0.00000 -0.03609 -0.03606 2.04727 A23 1.91513 -0.00002 0.00000 0.00648 0.00669 1.92182 A24 1.88904 -0.00032 0.00000 -0.01827 -0.01892 1.87012 A25 1.98806 0.00007 0.00000 -0.00294 -0.00244 1.98562 A26 1.83851 0.00025 0.00000 0.02436 0.02466 1.86317 A27 1.91649 -0.00013 0.00000 -0.00226 -0.00220 1.91428 A28 1.33538 -0.00015 0.00000 -0.00371 -0.00301 1.33237 A29 1.91045 0.00017 0.00000 -0.00543 -0.00612 1.90432 A30 2.76889 -0.00035 0.00000 -0.01828 -0.01917 2.74972 A31 1.55740 0.00011 0.00000 0.01221 0.01283 1.57023 A32 1.98971 0.00001 0.00000 -0.00772 -0.00881 1.98090 A33 1.89448 -0.00051 0.00000 -0.04533 -0.04276 1.85172 A34 1.91038 0.00007 0.00000 0.01662 0.01761 1.92799 A35 1.90857 0.00032 0.00000 -0.00695 -0.01651 1.89206 A36 1.91889 -0.00016 0.00000 -0.00105 -0.00079 1.91810 A37 1.54363 0.00016 0.00000 -0.00754 -0.00863 1.53500 A38 1.83529 0.00030 0.00000 0.04843 0.05430 1.88958 A39 2.78472 -0.00059 0.00000 -0.03561 -0.04082 2.74390 A40 1.33972 -0.00014 0.00000 0.04584 0.04741 1.38713 A41 1.88191 0.00094 0.00000 0.01823 0.01800 1.89991 A42 1.90568 -0.00087 0.00000 -0.01433 -0.01446 1.89122 A43 2.02427 0.00093 0.00000 0.01406 0.01382 2.03809 A44 2.35264 -0.00004 0.00000 0.00147 0.00123 2.35387 A45 1.90577 -0.00088 0.00000 -0.01403 -0.01419 1.89158 A46 2.02509 0.00093 0.00000 0.01338 0.01312 2.03820 A47 2.35175 -0.00004 0.00000 0.00192 0.00165 2.35340 A48 1.76211 -0.00039 0.00000 -0.01052 -0.01046 1.75165 A49 1.87852 -0.00019 0.00000 -0.00217 -0.00145 1.87708 A50 0.84672 -0.00025 0.00000 -0.00224 -0.00243 0.84429 A51 0.96252 -0.00041 0.00000 -0.01188 -0.01177 0.95076 A52 1.43646 -0.00004 0.00000 -0.00333 -0.00345 1.43301 A53 1.56721 0.00006 0.00000 -0.00152 -0.00101 1.56620 A54 2.12879 -0.00063 0.00000 -0.03678 -0.03678 2.09201 A55 0.85949 -0.00011 0.00000 -0.00547 -0.00597 0.85352 A56 1.58321 -0.00040 0.00000 -0.01047 -0.01046 1.57274 A57 2.31428 -0.00014 0.00000 -0.00108 -0.00083 2.31345 A58 1.33485 -0.00034 0.00000 -0.03264 -0.03257 1.30227 A59 2.33772 -0.00049 0.00000 -0.01731 -0.01751 2.32021 A60 1.59099 -0.00012 0.00000 0.00231 0.00307 1.59405 A61 1.34121 -0.00011 0.00000 -0.02117 -0.02147 1.31974 A62 1.86621 0.00041 0.00000 0.00523 0.00523 1.87144 A63 2.09792 -0.00019 0.00000 0.00056 -0.00034 2.09758 A64 2.17611 0.00021 0.00000 0.01958 0.01920 2.19531 A65 1.76327 -0.00036 0.00000 -0.00792 -0.00808 1.75519 A66 1.88053 -0.00021 0.00000 -0.00928 -0.00946 1.87107 A67 0.84863 -0.00024 0.00000 -0.00738 -0.00722 0.84141 A68 0.96623 -0.00044 0.00000 -0.01106 -0.01100 0.95523 A69 1.43626 -0.00002 0.00000 -0.00393 -0.00411 1.43215 A70 1.56883 0.00004 0.00000 -0.00221 -0.00244 1.56639 A71 2.13246 -0.00062 0.00000 -0.04167 -0.04110 2.09136 A72 0.86357 -0.00014 0.00000 -0.00674 -0.00661 0.85697 A73 1.58322 -0.00034 0.00000 -0.00344 -0.00358 1.57964 A74 2.31799 -0.00017 0.00000 -0.01086 -0.01099 2.30700 A75 1.33625 -0.00037 0.00000 -0.03620 -0.03586 1.30039 A76 2.34170 -0.00049 0.00000 -0.01320 -0.01331 2.32840 A77 1.59115 -0.00015 0.00000 -0.00707 -0.00741 1.58374 A78 1.34298 -0.00007 0.00000 -0.01933 -0.01871 1.32426 A79 1.86515 0.00040 0.00000 0.00522 0.00534 1.87048 A80 2.09614 -0.00019 0.00000 -0.00076 -0.00178 2.09435 A81 2.17561 0.00023 0.00000 0.02463 0.02406 2.19967 D1 -2.96469 -0.00018 0.00000 -0.00665 -0.00692 -2.97161 D2 0.03857 -0.00065 0.00000 -0.06948 -0.06949 -0.03092 D3 0.54192 0.00058 0.00000 0.03645 0.03642 0.57833 D4 -2.73801 0.00011 0.00000 -0.02638 -0.02615 -2.76417 D5 -1.20863 -0.00002 0.00000 0.00479 0.00437 -1.20426 D6 1.79462 -0.00049 0.00000 -0.05804 -0.05820 1.73642 D7 -2.66812 -0.00054 0.00000 -0.01223 -0.01253 -2.68066 D8 1.61739 -0.00065 0.00000 -0.03456 -0.03484 1.58254 D9 -0.51169 -0.00068 0.00000 -0.01234 -0.01205 -0.52374 D10 0.82648 0.00015 0.00000 0.02849 0.02835 0.85482 D11 -1.17119 0.00004 0.00000 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0.55178 -0.00044 0.00000 0.01896 0.01967 0.57144 D31 -0.00682 0.00007 0.00000 -0.00228 -0.00275 -0.00956 D32 -3.01203 0.00059 0.00000 0.06050 0.06018 -2.95185 D33 -0.83694 0.00028 0.00000 0.01484 0.01439 -0.82255 D34 3.00872 -0.00058 0.00000 -0.06940 -0.06942 2.93930 D35 0.00351 -0.00006 0.00000 -0.00662 -0.00649 -0.00299 D36 2.17860 -0.00038 0.00000 -0.05228 -0.05229 2.12631 D37 0.83025 -0.00022 0.00000 -0.02243 -0.02247 0.80778 D38 -2.17497 0.00031 0.00000 0.04035 0.04046 -2.13451 D39 0.00013 -0.00001 0.00000 -0.00531 -0.00534 -0.00521 D40 -2.70649 -0.00001 0.00000 0.00510 0.00527 -2.70123 D41 -1.59815 0.00020 0.00000 0.00594 0.00539 -1.59276 D42 1.86924 0.00042 0.00000 0.01574 0.01573 1.88498 D43 -0.00025 0.00002 0.00000 0.01009 0.01015 0.00990 D44 -2.30327 0.00004 0.00000 0.00630 0.00601 -2.29727 D45 1.39668 -0.00038 0.00000 0.01421 0.01467 1.41135 D46 2.50502 -0.00017 0.00000 0.01505 0.01479 2.51982 D47 -0.31077 0.00006 0.00000 0.02484 0.02514 -0.28563 D48 -2.18026 -0.00035 0.00000 0.01920 0.01955 -2.16071 D49 1.79990 -0.00033 0.00000 0.01541 0.01542 1.81531 D50 2.70758 0.00000 0.00000 0.00356 0.00343 2.71101 D51 1.59664 -0.00018 0.00000 0.00326 0.00300 1.59965 D52 -1.86844 -0.00038 0.00000 0.00436 0.00419 -1.86425 D53 -0.00025 0.00002 0.00000 0.01011 0.01013 0.00988 D54 2.30554 0.00000 0.00000 0.01692 0.01682 2.32236 D55 -1.39504 0.00038 0.00000 -0.00881 -0.00883 -1.40387 D56 -2.50598 0.00020 0.00000 -0.00910 -0.00925 -2.51523 D57 0.31213 0.00000 0.00000 -0.00801 -0.00806 0.30406 D58 2.18032 0.00040 0.00000 -0.00225 -0.00213 2.17819 D59 -1.79708 0.00038 0.00000 0.00456 0.00456 -1.79251 D60 -0.00569 0.00003 0.00000 -0.04047 -0.04079 -0.04648 D61 2.11831 -0.00038 0.00000 -0.10953 -0.11228 2.00603 D62 -2.15820 0.00006 0.00000 -0.05589 -0.05688 -2.21508 D63 -0.84379 -0.00001 0.00000 -0.00955 -0.00932 -0.85312 D64 2.15001 -0.00005 0.00000 -0.03584 -0.03548 2.11453 D65 -2.00918 -0.00046 0.00000 -0.10491 -0.10697 -2.11615 D66 -0.00251 -0.00002 0.00000 -0.05126 -0.05157 -0.05407 D67 1.31190 -0.00009 0.00000 -0.00493 -0.00401 1.30789 D68 -2.12291 0.00027 0.00000 -0.01091 -0.01055 -2.13346 D69 0.00108 -0.00014 0.00000 -0.07997 -0.08204 -0.08095 D70 2.00776 0.00030 0.00000 -0.02633 -0.02664 1.98112 D71 -2.96102 0.00023 0.00000 0.02001 0.02092 -2.94010 D72 0.83475 0.00006 0.00000 -0.03671 -0.03726 0.79749 D73 2.95874 -0.00035 0.00000 -0.10578 -0.10876 2.84999 D74 -1.31777 0.00009 0.00000 -0.05213 -0.05335 -1.37112 D75 -0.00336 0.00002 0.00000 -0.00579 -0.00580 -0.00916 D76 2.80514 -0.00003 0.00000 0.01445 0.01456 2.81970 D77 1.71957 -0.00001 0.00000 0.01557 0.01553 1.73510 D78 2.35047 -0.00009 0.00000 0.02257 0.02272 2.37319 D79 -1.92371 0.00011 0.00000 0.01630 0.01646 -1.90724 D80 0.26470 0.00040 0.00000 0.04642 0.04657 0.31127 D81 1.10037 -0.00029 0.00000 -0.04116 -0.04111 1.05926 D82 0.01480 -0.00028 0.00000 -0.04005 -0.04014 -0.02534 D83 0.64570 -0.00035 0.00000 -0.03304 -0.03294 0.61276 D84 2.65471 -0.00016 0.00000 -0.03931 -0.03920 2.61551 D85 -1.44006 0.00013 0.00000 -0.00919 -0.00910 -1.44916 D86 -1.54786 -0.00018 0.00000 0.00931 0.00924 -1.53863 D87 -2.63343 -0.00016 0.00000 0.01043 0.01020 -2.62323 D88 -2.00253 -0.00024 0.00000 0.01743 0.01740 -1.98513 D89 0.00648 -0.00004 0.00000 0.01116 0.01114 0.01762 D90 2.19489 0.00025 0.00000 0.04128 0.04124 2.23613 D91 1.55882 0.00011 0.00000 0.00724 0.00723 1.56604 D92 2.64538 0.00005 0.00000 0.01323 0.01313 2.65851 D93 2.01497 0.00020 0.00000 0.01306 0.01369 2.02866 D94 0.00646 -0.00004 0.00000 0.01110 0.01105 0.01751 D95 -2.18277 -0.00031 0.00000 -0.01156 -0.01131 -2.19408 D96 -1.07965 0.00030 0.00000 0.25929 0.25571 -0.82395 D97 0.00691 0.00024 0.00000 0.26528 0.26161 0.26852 D98 -0.62350 0.00039 0.00000 0.26511 0.26217 -0.36133 D99 -2.63202 0.00016 0.00000 0.26315 0.25953 -2.37248 D100 1.46194 -0.00011 0.00000 0.24049 0.23717 1.69912 D101 -2.78858 -0.00009 0.00000 0.00268 0.00308 -2.78551 D102 -1.70202 -0.00015 0.00000 0.00867 0.00898 -1.69304 D103 -2.33243 0.00001 0.00000 0.00850 0.00954 -2.32289 D104 1.94224 -0.00023 0.00000 0.00654 0.00690 1.94914 D105 -0.24698 -0.00050 0.00000 -0.01612 -0.01546 -0.26244 D106 0.01082 -0.00023 0.00000 -0.02693 -0.02733 -0.01651 D107 3.12098 0.00020 0.00000 0.00492 0.00455 3.12553 D108 -0.01052 0.00023 0.00000 0.02311 0.02338 0.01286 D109 -3.12082 -0.00022 0.00000 -0.01090 -0.01078 -3.13161 D110 -1.96911 0.00037 0.00000 0.02555 0.02501 -1.94409 D111 -1.53283 0.00015 0.00000 0.02404 0.02381 -1.50903 D112 -2.36915 0.00034 0.00000 0.02476 0.02474 -2.34441 D113 -1.90622 0.00019 0.00000 0.02246 0.02175 -1.88448 D114 -0.00696 0.00014 0.00000 0.02062 0.02087 0.01390 D115 2.60966 0.00095 0.00000 0.06920 0.06909 2.67874 D116 1.21231 -0.00019 0.00000 -0.01502 -0.01538 1.19693 D117 1.64859 -0.00042 0.00000 -0.01653 -0.01659 1.63200 D118 0.81227 -0.00023 0.00000 -0.01581 -0.01565 0.79662 D119 1.27520 -0.00038 0.00000 -0.01812 -0.01864 1.25655 D120 -3.10873 -0.00043 0.00000 -0.01995 -0.01953 -3.12826 D121 -0.49211 0.00038 0.00000 0.02863 0.02869 -0.46342 D122 1.97063 -0.00039 0.00000 -0.02201 -0.02207 1.94856 D123 1.53385 -0.00017 0.00000 -0.01465 -0.01483 1.51902 D124 2.37209 -0.00036 0.00000 -0.02204 -0.02206 2.35003 D125 1.90707 -0.00024 0.00000 -0.02394 -0.02410 1.88297 D126 0.00617 -0.00015 0.00000 -0.01033 -0.01016 -0.00399 D127 -2.60481 -0.00096 0.00000 -0.06616 -0.06575 -2.67057 D128 -1.21056 0.00019 0.00000 0.02122 0.02114 -1.18941 D129 -1.64734 0.00041 0.00000 0.02858 0.02838 -1.61896 D130 -0.80910 0.00023 0.00000 0.02118 0.02115 -0.78795 D131 -1.27412 0.00034 0.00000 0.01929 0.01912 -1.25500 D132 3.10817 0.00044 0.00000 0.03289 0.03305 3.14122 D133 0.49718 -0.00037 0.00000 -0.02293 -0.02254 0.47464 D134 -0.00123 -0.00001 0.00000 -0.00602 -0.00575 -0.00698 D135 0.45192 -0.00030 0.00000 -0.01161 -0.01126 0.44066 D136 0.00754 -0.00015 0.00000 -0.01046 -0.01025 -0.00271 D137 -0.51412 0.00014 0.00000 -0.00060 -0.00032 -0.51444 D138 1.88149 -0.00033 0.00000 -0.01663 -0.01657 1.86492 D139 -1.82133 0.00036 0.00000 0.03220 0.03281 -1.78852 D140 -0.45302 0.00028 0.00000 0.00034 0.00027 -0.45275 D141 0.00013 -0.00001 0.00000 -0.00525 -0.00525 -0.00512 D142 -0.44425 0.00015 0.00000 -0.00411 -0.00423 -0.44848 D143 -0.96591 0.00043 0.00000 0.00575 0.00569 -0.96022 D144 1.42970 -0.00004 0.00000 -0.01027 -0.01056 1.41915 D145 -2.27312 0.00066 0.00000 0.03856 0.03882 -2.23429 D146 -0.00944 0.00009 0.00000 -0.00616 -0.00608 -0.01553 D147 0.44370 -0.00020 0.00000 -0.01175 -0.01160 0.43210 D148 -0.00068 -0.00005 0.00000 -0.01061 -0.01058 -0.01126 D149 -0.52234 0.00024 0.00000 -0.00075 -0.00066 -0.52299 D150 1.87328 -0.00023 0.00000 -0.01678 -0.01691 1.85637 D151 -1.82955 0.00046 0.00000 0.03206 0.03247 -1.79707 D152 0.50927 -0.00013 0.00000 -0.01163 -0.01160 0.49767 D153 0.96242 -0.00042 0.00000 -0.01722 -0.01712 0.94530 D154 0.51804 -0.00026 0.00000 -0.01608 -0.01610 0.50194 D155 -0.00362 0.00002 0.00000 -0.00622 -0.00617 -0.00979 D156 2.39199 -0.00045 0.00000 -0.02224 -0.02242 2.36957 D157 -1.31083 0.00025 0.00000 0.02659 0.02696 -1.28387 D158 -1.88225 0.00033 0.00000 0.00454 0.00445 -1.87780 D159 -1.42910 0.00004 0.00000 -0.00105 -0.00107 -1.43017 D160 -1.87348 0.00019 0.00000 0.00009 -0.00005 -1.87353 D161 -2.39514 0.00048 0.00000 0.00995 0.00988 -2.38527 D162 0.00047 0.00001 0.00000 -0.00608 -0.00637 -0.00591 D163 2.58083 0.00070 0.00000 0.04276 0.04301 2.62384 D164 1.81411 -0.00038 0.00000 -0.03924 -0.03940 1.77471 D165 2.26726 -0.00067 0.00000 -0.04484 -0.04492 2.22234 D166 1.82288 -0.00052 0.00000 -0.04369 -0.04390 1.77898 D167 1.30122 -0.00023 0.00000 -0.03383 -0.03398 1.26725 D168 -2.58635 -0.00070 0.00000 -0.04986 -0.05023 -2.63658 D169 -0.00599 0.00000 0.00000 -0.00102 -0.00085 -0.00683 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.203493 0.001800 NO RMS Displacement 0.021367 0.001200 NO Predicted change in Energy=-4.233454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331668 -1.354502 0.279642 2 6 0 1.319752 1.358065 0.272096 3 6 0 0.883656 0.701112 1.417254 4 6 0 0.895830 -0.696373 1.422242 5 1 0 1.201865 -2.445951 0.193908 6 1 0 1.185886 2.448161 0.178783 7 1 0 0.370898 1.247844 2.222611 8 1 0 0.395567 -1.247336 2.232208 9 6 0 2.393392 -0.755363 -0.567716 10 1 0 2.292890 -1.116192 -1.623958 11 1 0 3.377344 -1.139580 -0.186673 12 6 0 2.410280 0.765327 -0.545348 13 1 0 3.372120 1.102488 -0.072917 14 1 0 2.375262 1.161812 -1.590521 15 8 0 -2.152265 0.003455 0.273183 16 6 0 -1.475649 1.155534 -0.210664 17 6 0 -1.475519 -1.155977 -0.192405 18 6 0 -0.285738 0.704173 -1.013098 19 8 0 -1.951606 2.243917 0.093136 20 6 0 -0.288209 -0.717579 -1.006446 21 8 0 -1.947501 -2.239645 0.133978 22 1 0 0.114896 1.341066 -1.811138 23 1 0 0.103053 -1.366411 -1.797750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712603 0.000000 3 C 2.391741 1.390379 0.000000 4 C 1.388749 2.392334 1.397547 0.000000 5 H 1.102480 3.806646 3.391437 2.159511 0.000000 6 H 3.806793 1.102242 2.162714 3.393880 4.894162 7 H 3.386800 2.171861 1.100198 2.167054 4.295377 8 H 2.168014 3.388845 2.167679 1.099940 2.498292 9 C 1.484668 2.514868 2.888032 2.491206 2.204064 10 H 2.145795 3.265573 3.812808 3.377479 2.502646 11 H 2.109130 3.268391 3.489872 2.990477 2.565961 12 C 2.517476 1.486205 2.487270 2.881239 3.509854 13 H 3.213182 2.096799 2.928168 3.406379 4.168048 14 H 3.304306 2.149874 3.388782 3.836446 4.192494 15 O 3.739235 3.726912 3.318499 3.331813 4.154042 16 C 3.797593 2.844002 2.902229 3.423427 4.505936 17 C 2.853514 3.788101 3.406683 2.905446 2.996941 18 C 2.919815 2.157984 2.697054 3.047706 3.686884 19 O 4.874760 3.393898 3.488873 4.303454 5.652380 20 C 2.164185 2.920361 3.043070 2.702023 2.578458 21 O 3.399654 4.861845 4.279054 3.482218 3.156685 22 H 3.621875 2.406622 3.379800 3.900739 4.420771 23 H 2.413544 3.631444 3.901313 3.383164 2.517837 6 7 8 9 10 6 H 0.000000 7 H 2.506432 0.000000 8 H 4.300914 2.495320 0.000000 9 C 3.503983 3.986131 3.474610 0.000000 10 H 4.144870 4.907017 4.299658 1.120690 0.000000 11 H 4.219944 4.532456 3.841040 1.122933 1.800660 12 C 2.203506 3.471815 3.978027 1.520948 2.171933 13 H 2.579497 3.781257 4.437921 2.157394 2.914276 14 H 2.489928 4.308695 4.933199 2.173021 2.279738 15 O 4.138690 3.422737 3.448725 4.684646 4.961064 16 C 2.984347 3.055992 3.904210 4.329953 4.621691 17 C 4.495628 3.875554 3.063994 3.907662 4.031356 18 C 2.574442 3.346126 3.847671 3.083236 3.214996 19 O 3.145299 3.304670 4.719501 5.320846 5.679303 20 C 3.687769 3.837203 3.352175 2.717516 2.683708 21 O 5.638763 4.679738 3.298063 4.640993 4.725823 22 H 2.516439 4.042939 4.809080 3.336564 3.288892 23 H 4.430595 4.803059 4.042315 2.670583 2.210927 11 12 13 14 15 11 H 0.000000 12 C 2.166224 0.000000 13 H 2.244958 1.123390 0.000000 14 H 2.875998 1.118398 1.816691 0.000000 15 O 5.665207 4.697580 5.643269 5.031271 0.000000 16 C 5.368395 3.919787 4.850016 4.090668 1.420986 17 C 4.852894 4.349185 5.349257 4.706952 1.420930 18 C 4.183368 2.736977 3.797699 2.761118 2.372646 19 O 6.318547 4.649725 5.447246 4.767330 2.256623 20 C 3.779734 3.113433 4.193105 3.311697 2.373193 21 O 5.446736 5.336815 6.285780 5.764555 2.256725 22 H 4.408634 2.683746 3.699708 2.278170 3.357620 23 H 3.656228 3.381732 4.444920 3.405553 3.354364 16 17 18 19 20 16 C 0.000000 17 C 2.311583 0.000000 18 C 1.504499 2.355690 0.000000 19 O 1.226134 3.444919 2.523822 0.000000 20 C 2.356234 1.504846 1.421770 3.570214 0.000000 21 O 3.445092 1.226226 3.569776 4.483750 2.523985 22 H 2.264017 3.374158 1.096817 2.951581 2.246785 23 H 3.372143 2.261262 2.248145 4.564158 1.095550 21 22 23 21 O 0.000000 22 H 4.567105 0.000000 23 H 2.949387 2.707536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318785 -1.357275 0.289576 2 6 0 1.306851 1.355279 0.300880 3 6 0 0.845909 0.690313 1.431591 4 6 0 0.858067 -0.707173 1.427000 5 1 0 1.190958 -2.448082 0.193344 6 1 0 1.174979 2.446017 0.212348 7 1 0 0.315659 1.231403 2.229396 8 1 0 0.340283 -1.263785 2.221953 9 6 0 2.398708 -0.752273 -0.530165 10 1 0 2.321309 -1.105644 -1.590865 11 1 0 3.374136 -1.139248 -0.130453 12 6 0 2.415001 0.768220 -0.496723 13 1 0 3.366277 1.101963 -0.001048 14 1 0 2.402776 1.172061 -1.539592 15 8 0 -2.164270 0.000992 0.216646 16 6 0 -1.477334 1.156392 -0.244191 17 6 0 -1.477445 -1.155190 -0.242217 18 6 0 -0.270162 0.710593 -1.023623 19 8 0 -1.959882 2.242649 0.056808 20 6 0 -0.272681 -0.711170 -1.027042 21 8 0 -1.956364 -2.241090 0.066145 22 1 0 0.147751 1.353057 -1.808223 23 1 0 0.135803 -1.354445 -1.814169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2471103 0.8534443 0.6442523 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 467.5491787627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.496218832830E-01 A.U. after 15 cycles Convg = 0.3242D-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 -0.002491467 -0.004011215 -0.001951659 2 6 -0.002710512 0.003525424 -0.001218543 3 6 -0.003193373 -0.002350391 0.002831245 4 6 -0.003915610 0.003006375 0.003211084 5 1 -0.000888451 -0.000244987 -0.000733640 6 1 -0.001381623 0.000258055 -0.000617597 7 1 0.000929150 0.000807181 0.000766735 8 1 0.000847943 -0.000685612 0.001173274 9 6 0.002026681 0.000112813 -0.002678471 10 1 0.000362046 -0.001012939 -0.001296730 11 1 0.002497897 -0.000613880 -0.000015458 12 6 0.000754781 -0.002012366 0.001788876 13 1 0.003195121 0.001735910 -0.001960470 14 1 0.000975352 0.001405604 -0.001301556 15 8 0.007775916 0.000006951 -0.006298890 16 6 0.002683206 -0.008620316 -0.000151691 17 6 0.002859176 0.008365337 -0.000344454 18 6 -0.009015121 -0.008701740 0.005352820 19 8 0.005328857 -0.015720419 -0.003706842 20 6 -0.010289827 0.009211767 0.006779128 21 8 0.005199340 0.015832219 -0.004150898 22 1 -0.000976323 -0.001977068 0.002526108 23 1 -0.000573159 0.001683297 0.001997627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832219 RMS 0.004583092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017097708 RMS 0.002727009 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03300 0.00009 0.00198 0.00986 0.01060 Eigenvalues --- 0.01269 0.01435 0.01623 0.01789 0.02529 Eigenvalues --- 0.02574 0.02636 0.02690 0.02797 0.03270 Eigenvalues --- 0.03316 0.03636 0.03744 0.03853 0.03934 Eigenvalues --- 0.04268 0.04950 0.05101 0.05126 0.05886 Eigenvalues --- 0.06034 0.06515 0.06890 0.07557 0.07942 Eigenvalues --- 0.08173 0.08332 0.09698 0.10246 0.12265 Eigenvalues --- 0.12984 0.15193 0.15421 0.20810 0.23767 Eigenvalues --- 0.25000 0.25038 0.25812 0.26003 0.26812 Eigenvalues --- 0.27242 0.28371 0.30618 0.31040 0.31146 Eigenvalues --- 0.31327 0.31383 0.31438 0.31823 0.33526 Eigenvalues --- 0.33794 0.34218 0.36109 0.40692 0.43142 Eigenvalues --- 0.56959 0.94897 0.96922 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35282 -0.33527 -0.22345 -0.21108 -0.17670 R5 R24 R21 R13 R15 1 -0.16664 -0.15377 -0.14353 -0.13432 -0.12964 RFO step: Lambda0=2.975029786D-05 Lambda=-4.90478645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199782 RMS(Int)= 0.00026271 Iteration 2 RMS(Cart)= 0.00013880 RMS(Int)= 0.00009604 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62436 0.00342 0.00000 0.01124 0.01122 2.63557 R2 2.08338 -0.00049 0.00000 -0.00053 -0.00048 2.08291 R3 2.80562 0.00358 0.00000 0.01749 0.01752 2.82314 R4 4.08972 0.00000 0.00000 0.02179 0.02174 4.11146 R5 4.56094 -0.00171 0.00000 -0.01813 -0.01809 4.54285 R6 2.62744 0.00260 0.00000 0.00773 0.00777 2.63521 R7 2.08294 -0.00042 0.00000 -0.00023 -0.00022 2.08271 R8 2.80852 0.00365 0.00000 0.01679 0.01679 2.82531 R9 4.07800 0.00009 0.00000 0.00887 0.00885 4.08685 R10 4.54786 -0.00175 0.00000 -0.02708 -0.02705 4.52081 R11 2.64098 -0.00202 0.00000 0.01099 0.01102 2.65200 R12 2.07907 0.00053 0.00000 0.00334 0.00334 2.08242 R13 5.09669 0.00045 0.00000 0.02071 0.02067 5.11736 R14 2.07859 0.00082 0.00000 0.00454 0.00454 2.08312 R15 5.10608 0.00064 0.00000 0.02401 0.02402 5.13011 R16 4.87258 0.00074 0.00000 0.00781 0.00777 4.88035 R17 4.86499 0.00069 0.00000 -0.00639 -0.00635 4.85864 R18 2.11780 0.00152 0.00000 0.00472 0.00472 2.12251 R19 2.12204 0.00239 0.00000 0.00954 0.00954 2.13157 R20 2.87418 0.00077 0.00000 0.01888 0.01902 2.89319 R21 5.13536 0.00098 0.00000 0.02699 0.02682 5.16218 R22 2.12290 0.00243 0.00000 0.00998 0.00998 2.13288 R23 2.11347 0.00168 0.00000 0.00387 0.00387 2.11733 R24 5.17214 0.00106 0.00000 0.03813 0.03821 5.21034 R25 2.68527 -0.01550 0.00000 -0.03565 -0.03563 2.64965 R26 2.68517 -0.01540 0.00000 -0.03515 -0.03513 2.65004 R27 2.84309 -0.01593 0.00000 -0.04241 -0.04242 2.80067 R28 2.31706 -0.01694 0.00000 -0.01773 -0.01773 2.29933 R29 2.84375 -0.01601 0.00000 -0.04326 -0.04327 2.80048 R30 2.31723 -0.01710 0.00000 -0.01788 -0.01788 2.29936 R31 2.68676 -0.01496 0.00000 -0.04609 -0.04628 2.64048 R32 2.07268 -0.00182 0.00000 -0.00903 -0.00891 2.06378 R33 2.07029 -0.00120 0.00000 -0.00723 -0.00720 2.06309 A1 2.09000 -0.00033 0.00000 -0.00066 -0.00068 2.08932 A2 2.09759 0.00138 0.00000 0.00250 0.00250 2.10009 A3 2.15405 -0.00082 0.00000 -0.00092 -0.00098 2.15308 A4 2.02565 -0.00078 0.00000 0.00147 0.00146 2.02711 A5 1.43866 0.00054 0.00000 -0.00759 -0.00755 1.43111 A6 1.44524 -0.00069 0.00000 0.00065 0.00063 1.44587 A7 2.09316 -0.00046 0.00000 -0.00104 -0.00102 2.09214 A8 2.08831 0.00154 0.00000 -0.00338 -0.00349 2.08482 A9 2.15626 -0.00086 0.00000 0.00478 0.00472 2.16098 A10 2.02304 -0.00078 0.00000 0.00235 0.00240 2.02544 A11 1.44335 0.00054 0.00000 -0.00682 -0.00673 1.43662 A12 1.45899 -0.00069 0.00000 0.00781 0.00784 1.46683 A13 2.06313 -0.00056 0.00000 -0.00322 -0.00325 2.05989 A14 2.11097 0.00049 0.00000 -0.00773 -0.00774 2.10322 A15 2.09251 -0.00003 0.00000 0.00947 0.00948 2.10199 A16 1.57892 -0.00128 0.00000 -0.00469 -0.00469 1.57424 A17 2.04540 0.00085 0.00000 -0.00336 -0.00338 2.04202 A18 2.06426 -0.00058 0.00000 -0.00080 -0.00084 2.06342 A19 2.10739 0.00055 0.00000 -0.00782 -0.00780 2.09959 A20 2.09387 -0.00006 0.00000 0.00807 0.00808 2.10195 A21 1.57162 -0.00125 0.00000 -0.00656 -0.00657 1.56505 A22 2.04727 0.00094 0.00000 0.00071 0.00075 2.04802 A23 1.92182 0.00013 0.00000 -0.00022 -0.00025 1.92157 A24 1.87012 0.00080 0.00000 -0.00151 -0.00151 1.86861 A25 1.98562 -0.00109 0.00000 -0.00603 -0.00606 1.97956 A26 1.86317 -0.00054 0.00000 0.00260 0.00265 1.86582 A27 1.91428 -0.00009 0.00000 0.00954 0.00960 1.92388 A28 1.33237 0.00050 0.00000 0.00072 0.00065 1.33302 A29 1.90432 0.00085 0.00000 -0.00422 -0.00432 1.90000 A30 2.74972 0.00069 0.00000 0.00018 0.00020 2.74992 A31 1.57023 -0.00150 0.00000 0.00024 0.00026 1.57049 A32 1.98090 -0.00104 0.00000 -0.00307 -0.00325 1.97764 A33 1.85172 0.00097 0.00000 -0.00329 -0.00300 1.84872 A34 1.92799 0.00026 0.00000 0.00059 0.00061 1.92860 A35 1.89206 0.00101 0.00000 -0.00855 -0.00902 1.88305 A36 1.91810 -0.00022 0.00000 0.00867 0.00881 1.92691 A37 1.53500 -0.00155 0.00000 -0.01266 -0.01269 1.52231 A38 1.88958 -0.00092 0.00000 0.00538 0.00550 1.89509 A39 2.74390 0.00081 0.00000 -0.00352 -0.00461 2.73929 A40 1.38713 0.00061 0.00000 0.02503 0.02513 1.41226 A41 1.89991 -0.00518 0.00000 -0.02486 -0.02485 1.87506 A42 1.89122 0.00421 0.00000 0.01711 0.01709 1.90831 A43 2.03809 -0.00381 0.00000 -0.01440 -0.01439 2.02371 A44 2.35387 -0.00040 0.00000 -0.00272 -0.00271 2.35117 A45 1.89158 0.00422 0.00000 0.01692 0.01689 1.90847 A46 2.03820 -0.00390 0.00000 -0.01495 -0.01494 2.02327 A47 2.35340 -0.00032 0.00000 -0.00196 -0.00195 2.35145 A48 1.75165 -0.00030 0.00000 -0.00587 -0.00584 1.74580 A49 1.87708 0.00171 0.00000 0.00780 0.00781 1.88489 A50 0.84429 0.00022 0.00000 -0.00035 -0.00035 0.84393 A51 0.95076 0.00149 0.00000 -0.00230 -0.00232 0.94843 A52 1.43301 -0.00133 0.00000 -0.00526 -0.00526 1.42775 A53 1.56620 0.00136 0.00000 0.00589 0.00590 1.57210 A54 2.09201 -0.00001 0.00000 -0.01751 -0.01750 2.07451 A55 0.85352 0.00026 0.00000 0.00043 0.00039 0.85392 A56 1.57274 0.00028 0.00000 -0.00620 -0.00616 1.56658 A57 2.31345 0.00151 0.00000 0.00894 0.00892 2.32236 A58 1.30227 -0.00047 0.00000 -0.01499 -0.01496 1.28731 A59 2.32021 0.00042 0.00000 -0.00745 -0.00746 2.31275 A60 1.59405 0.00156 0.00000 0.00907 0.00908 1.60313 A61 1.31974 -0.00109 0.00000 -0.01420 -0.01419 1.30555 A62 1.87144 -0.00162 0.00000 -0.00498 -0.00497 1.86647 A63 2.09758 0.00116 0.00000 0.00662 0.00647 2.10405 A64 2.19531 0.00013 0.00000 0.00676 0.00678 2.20209 A65 1.75519 -0.00019 0.00000 -0.00353 -0.00350 1.75169 A66 1.87107 0.00166 0.00000 0.00439 0.00434 1.87541 A67 0.84141 0.00038 0.00000 -0.00108 -0.00108 0.84033 A68 0.95523 0.00158 0.00000 0.00107 0.00109 0.95632 A69 1.43215 -0.00128 0.00000 -0.00623 -0.00620 1.42596 A70 1.56639 0.00118 0.00000 0.00531 0.00528 1.57168 A71 2.09136 0.00008 0.00000 -0.01902 -0.01897 2.07239 A72 0.85697 0.00024 0.00000 0.00035 0.00039 0.85735 A73 1.57964 0.00039 0.00000 -0.00109 -0.00106 1.57858 A74 2.30700 0.00144 0.00000 0.00402 0.00399 2.31098 A75 1.30039 -0.00053 0.00000 -0.01833 -0.01828 1.28211 A76 2.32840 0.00051 0.00000 -0.00319 -0.00315 2.32525 A77 1.58374 0.00149 0.00000 0.00314 0.00308 1.58682 A78 1.32426 -0.00112 0.00000 -0.01436 -0.01429 1.30997 A79 1.87048 -0.00163 0.00000 -0.00425 -0.00422 1.86626 A80 2.09435 0.00116 0.00000 0.00586 0.00570 2.10005 A81 2.19967 0.00015 0.00000 0.00838 0.00832 2.20799 D1 -2.97161 0.00122 0.00000 0.01713 0.01711 -2.95450 D2 -0.03092 0.00068 0.00000 0.01501 0.01500 -0.01592 D3 0.57833 0.00064 0.00000 0.00760 0.00754 0.58588 D4 -2.76417 0.00011 0.00000 0.00547 0.00543 -2.75874 D5 -1.20426 0.00112 0.00000 0.00537 0.00538 -1.19888 D6 1.73642 0.00059 0.00000 0.00324 0.00327 1.73970 D7 -2.68066 0.00041 0.00000 -0.00070 -0.00066 -2.68132 D8 1.58254 0.00054 0.00000 -0.00283 -0.00283 1.57971 D9 -0.52374 -0.00041 0.00000 0.00727 0.00733 -0.51641 D10 0.85482 -0.00022 0.00000 -0.00940 -0.00940 0.84542 D11 -1.16516 -0.00009 0.00000 -0.01153 -0.01158 -1.17673 D12 3.01175 -0.00104 0.00000 -0.00143 -0.00142 3.01033 D13 -0.50485 -0.00065 0.00000 -0.00076 -0.00080 -0.50565 D14 -2.52484 -0.00052 0.00000 -0.00289 -0.00297 -2.52781 D15 1.65207 -0.00147 0.00000 0.00720 0.00718 1.65925 D16 2.98578 -0.00130 0.00000 -0.01428 -0.01419 2.97159 D17 0.03904 -0.00071 0.00000 -0.00676 -0.00675 0.03229 D18 -0.58831 -0.00071 0.00000 -0.01913 -0.01904 -0.60736 D19 2.74814 -0.00012 0.00000 -0.01160 -0.01160 2.73653 D20 1.20777 -0.00107 0.00000 -0.00736 -0.00735 1.20042 D21 -1.73897 -0.00048 0.00000 0.00016 0.00009 -1.73887 D22 0.59275 0.00067 0.00000 0.03167 0.03163 0.62438 D23 -1.48306 -0.00060 0.00000 0.04610 0.04645 -1.43660 D24 2.75599 -0.00019 0.00000 0.04129 0.04132 2.79730 D25 -2.96456 0.00129 0.00000 0.02627 0.02620 -2.93836 D26 1.24282 0.00001 0.00000 0.04070 0.04102 1.28384 D27 -0.80132 0.00042 0.00000 0.03588 0.03589 -0.76543 D28 -1.59179 0.00171 0.00000 0.02210 0.02215 -1.56964 D29 2.61559 0.00044 0.00000 0.03653 0.03697 2.65256 D30 0.57144 0.00085 0.00000 0.03171 0.03184 0.60328 D31 -0.00956 0.00000 0.00000 -0.00032 -0.00034 -0.00990 D32 -2.95185 0.00045 0.00000 0.00367 0.00366 -2.94819 D33 -0.82255 0.00071 0.00000 0.00297 0.00298 -0.81957 D34 2.93930 -0.00053 0.00000 -0.00973 -0.00976 2.92954 D35 -0.00299 -0.00007 0.00000 -0.00574 -0.00575 -0.00874 D36 2.12631 0.00019 0.00000 -0.00644 -0.00643 2.11988 D37 0.80778 -0.00066 0.00000 -0.00596 -0.00594 0.80184 D38 -2.13451 -0.00021 0.00000 -0.00197 -0.00194 -2.13644 D39 -0.00521 0.00005 0.00000 -0.00267 -0.00261 -0.00782 D40 -2.70123 -0.00027 0.00000 -0.00390 -0.00386 -2.70508 D41 -1.59276 -0.00094 0.00000 -0.00172 -0.00170 -1.59447 D42 1.88498 -0.00181 0.00000 -0.00036 -0.00036 1.88461 D43 0.00990 -0.00004 0.00000 0.00529 0.00530 0.01520 D44 -2.29727 -0.00124 0.00000 0.00121 0.00123 -2.29603 D45 1.41135 0.00026 0.00000 -0.01093 -0.01089 1.40046 D46 2.51982 -0.00041 0.00000 -0.00875 -0.00874 2.51107 D47 -0.28563 -0.00128 0.00000 -0.00738 -0.00740 -0.29303 D48 -2.16071 0.00050 0.00000 -0.00174 -0.00174 -2.16245 D49 1.81531 -0.00070 0.00000 -0.00582 -0.00581 1.80951 D50 2.71101 0.00010 0.00000 0.00551 0.00550 2.71651 D51 1.59965 0.00092 0.00000 0.00534 0.00530 1.60494 D52 -1.86425 0.00172 0.00000 0.01004 0.01006 -1.85419 D53 0.00988 -0.00004 0.00000 0.00527 0.00528 0.01516 D54 2.32236 0.00110 0.00000 0.01009 0.01001 2.33237 D55 -1.40387 -0.00043 0.00000 0.01117 0.01118 -1.39269 D56 -2.51523 0.00039 0.00000 0.01100 0.01098 -2.50425 D57 0.30406 0.00119 0.00000 0.01570 0.01574 0.31980 D58 2.17819 -0.00057 0.00000 0.01093 0.01097 2.18915 D59 -1.79251 0.00057 0.00000 0.01575 0.01569 -1.77682 D60 -0.04648 0.00000 0.00000 -0.02406 -0.02401 -0.07048 D61 2.00603 0.00125 0.00000 -0.03569 -0.03556 1.97047 D62 -2.21508 0.00060 0.00000 -0.02928 -0.02924 -2.24432 D63 -0.85312 0.00069 0.00000 -0.00828 -0.00820 -0.86132 D64 2.11453 -0.00069 0.00000 -0.02137 -0.02137 2.09316 D65 -2.11615 0.00055 0.00000 -0.03301 -0.03292 -2.14907 D66 -0.05407 -0.00010 0.00000 -0.02660 -0.02660 -0.08068 D67 1.30789 -0.00001 0.00000 -0.00559 -0.00556 1.30233 D68 -2.13346 -0.00091 0.00000 -0.01526 -0.01522 -2.14868 D69 -0.08095 0.00033 0.00000 -0.02689 -0.02678 -0.10773 D70 1.98112 -0.00032 0.00000 -0.02048 -0.02045 1.96066 D71 -2.94010 -0.00022 0.00000 0.00052 0.00059 -2.93952 D72 0.79749 -0.00068 0.00000 -0.02134 -0.02125 0.77623 D73 2.84999 0.00056 0.00000 -0.03297 -0.03281 2.81718 D74 -1.37112 -0.00009 0.00000 -0.02656 -0.02649 -1.39761 D75 -0.00916 0.00000 0.00000 -0.00555 -0.00545 -0.01461 D76 2.81970 -0.00058 0.00000 -0.00292 -0.00293 2.81676 D77 1.73510 -0.00006 0.00000 -0.00068 -0.00068 1.73442 D78 2.37319 0.00042 0.00000 0.00568 0.00569 2.37888 D79 -1.90724 -0.00015 0.00000 0.00138 0.00139 -1.90586 D80 0.31127 -0.00026 0.00000 0.01168 0.01172 0.32299 D81 1.05926 -0.00052 0.00000 -0.01153 -0.01152 1.04774 D82 -0.02534 0.00000 0.00000 -0.00929 -0.00926 -0.03460 D83 0.61276 0.00048 0.00000 -0.00293 -0.00289 0.60986 D84 2.61551 -0.00009 0.00000 -0.00723 -0.00720 2.60831 D85 -1.44916 -0.00020 0.00000 0.00307 0.00313 -1.44603 D86 -1.53863 -0.00034 0.00000 0.00681 0.00685 -1.53177 D87 -2.62323 0.00019 0.00000 0.00905 0.00911 -2.61412 D88 -1.98513 0.00066 0.00000 0.01541 0.01548 -1.96965 D89 0.01762 0.00009 0.00000 0.01111 0.01118 0.02879 D90 2.23613 -0.00001 0.00000 0.02141 0.02151 2.25764 D91 1.56604 0.00071 0.00000 0.01168 0.01172 1.57776 D92 2.65851 0.00000 0.00000 0.01245 0.01252 2.67103 D93 2.02866 -0.00044 0.00000 0.00981 0.00983 2.03849 D94 0.01751 0.00009 0.00000 0.01102 0.01106 0.02857 D95 -2.19408 0.00026 0.00000 0.00439 0.00446 -2.18962 D96 -0.82395 0.00040 0.00000 0.09481 0.09470 -0.72925 D97 0.26852 -0.00030 0.00000 0.09558 0.09549 0.36401 D98 -0.36133 -0.00074 0.00000 0.09293 0.09281 -0.26852 D99 -2.37248 -0.00021 0.00000 0.09414 0.09404 -2.27844 D100 1.69912 -0.00005 0.00000 0.08751 0.08743 1.78655 D101 -2.78551 0.00074 0.00000 0.02053 0.02047 -2.76504 D102 -1.69304 0.00003 0.00000 0.02130 0.02127 -1.67177 D103 -2.32289 -0.00040 0.00000 0.01865 0.01858 -2.30431 D104 1.94914 0.00013 0.00000 0.01986 0.01982 1.96896 D105 -0.26244 0.00029 0.00000 0.01323 0.01321 -0.24923 D106 -0.01651 -0.00064 0.00000 -0.00269 -0.00269 -0.01920 D107 3.12553 -0.00097 0.00000 -0.00169 -0.00168 3.12385 D108 0.01286 0.00063 0.00000 0.00019 0.00017 0.01303 D109 -3.13161 0.00096 0.00000 0.00368 0.00365 -3.12796 D110 -1.94409 -0.00081 0.00000 -0.00013 -0.00014 -1.94424 D111 -1.50903 -0.00085 0.00000 -0.00092 -0.00093 -1.50995 D112 -2.34441 -0.00085 0.00000 -0.00106 -0.00107 -2.34548 D113 -1.88448 -0.00044 0.00000 0.00091 0.00093 -1.88355 D114 0.01390 0.00041 0.00000 0.00441 0.00444 0.01834 D115 2.67874 -0.00026 0.00000 0.02151 0.02160 2.70034 D116 1.19693 -0.00039 0.00000 -0.00139 -0.00143 1.19551 D117 1.63200 -0.00043 0.00000 -0.00219 -0.00221 1.62980 D118 0.79662 -0.00043 0.00000 -0.00232 -0.00235 0.79427 D119 1.25655 -0.00002 0.00000 -0.00035 -0.00035 1.25620 D120 -3.12826 0.00083 0.00000 0.00314 0.00316 -3.12510 D121 -0.46342 0.00016 0.00000 0.02025 0.02032 -0.44310 D122 1.94856 0.00080 0.00000 0.00435 0.00436 1.95292 D123 1.51902 0.00068 0.00000 0.00667 0.00669 1.52571 D124 2.35003 0.00081 0.00000 0.00492 0.00493 2.35496 D125 1.88297 0.00038 0.00000 0.00045 0.00044 1.88341 D126 -0.00399 -0.00041 0.00000 0.00236 0.00238 -0.00160 D127 -2.67057 0.00022 0.00000 -0.01817 -0.01817 -2.68874 D128 -1.18941 0.00039 0.00000 -0.00002 -0.00002 -1.18944 D129 -1.61896 0.00027 0.00000 0.00230 0.00231 -1.61664 D130 -0.78795 0.00040 0.00000 0.00055 0.00055 -0.78740 D131 -1.25500 -0.00003 0.00000 -0.00392 -0.00394 -1.25894 D132 3.14122 -0.00082 0.00000 -0.00200 -0.00200 3.13923 D133 0.47464 -0.00019 0.00000 -0.02254 -0.02255 0.45209 D134 -0.00698 -0.00009 0.00000 -0.00550 -0.00550 -0.01248 D135 0.44066 0.00060 0.00000 -0.00478 -0.00477 0.43589 D136 -0.00271 -0.00003 0.00000 -0.00581 -0.00582 -0.00852 D137 -0.51444 -0.00098 0.00000 -0.00590 -0.00592 -0.52036 D138 1.86492 -0.00029 0.00000 -0.00943 -0.00941 1.85551 D139 -1.78852 -0.00067 0.00000 0.01148 0.01153 -1.77699 D140 -0.45275 -0.00066 0.00000 -0.00346 -0.00347 -0.45622 D141 -0.00512 0.00002 0.00000 -0.00273 -0.00274 -0.00786 D142 -0.44848 -0.00061 0.00000 -0.00376 -0.00379 -0.45227 D143 -0.96022 -0.00156 0.00000 -0.00386 -0.00389 -0.96410 D144 1.41915 -0.00087 0.00000 -0.00738 -0.00738 1.41176 D145 -2.23429 -0.00124 0.00000 0.01353 0.01355 -2.22074 D146 -0.01553 -0.00017 0.00000 -0.00912 -0.00915 -0.02468 D147 0.43210 0.00052 0.00000 -0.00840 -0.00842 0.42369 D148 -0.01126 -0.00011 0.00000 -0.00943 -0.00947 -0.02072 D149 -0.52299 -0.00106 0.00000 -0.00952 -0.00957 -0.53256 D150 1.85637 -0.00037 0.00000 -0.01305 -0.01306 1.84331 D151 -1.79707 -0.00075 0.00000 0.00786 0.00788 -1.78919 D152 0.49767 0.00084 0.00000 -0.00577 -0.00578 0.49189 D153 0.94530 0.00153 0.00000 -0.00504 -0.00505 0.94025 D154 0.50194 0.00089 0.00000 -0.00607 -0.00610 0.49584 D155 -0.00979 -0.00005 0.00000 -0.00617 -0.00620 -0.01600 D156 2.36957 0.00064 0.00000 -0.00969 -0.00970 2.35987 D157 -1.28387 0.00026 0.00000 0.01122 0.01124 -1.27263 D158 -1.87780 0.00022 0.00000 -0.00004 -0.00003 -1.87783 D159 -1.43017 0.00091 0.00000 0.00069 0.00070 -1.42947 D160 -1.87353 0.00027 0.00000 -0.00034 -0.00035 -1.87388 D161 -2.38527 -0.00067 0.00000 -0.00044 -0.00045 -2.38572 D162 -0.00591 0.00002 0.00000 -0.00396 -0.00394 -0.00985 D163 2.62384 -0.00036 0.00000 0.01695 0.01699 2.64083 D164 1.77471 0.00062 0.00000 -0.01803 -0.01804 1.75667 D165 2.22234 0.00131 0.00000 -0.01730 -0.01731 2.20504 D166 1.77898 0.00067 0.00000 -0.01833 -0.01836 1.76062 D167 1.26725 -0.00027 0.00000 -0.01843 -0.01846 1.24879 D168 -2.63658 0.00042 0.00000 -0.02195 -0.02195 -2.65853 D169 -0.00683 0.00004 0.00000 -0.00104 -0.00101 -0.00785 Item Value Threshold Converged? Maximum Force 0.017098 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.070219 0.001800 NO RMS Displacement 0.012006 0.001200 NO Predicted change in Energy=-2.671454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329298 -1.357605 0.277558 2 6 0 1.308156 1.360463 0.267359 3 6 0 0.881151 0.705291 1.421925 4 6 0 0.898346 -0.697965 1.428341 5 1 0 1.187976 -2.446980 0.187041 6 1 0 1.158410 2.447647 0.165939 7 1 0 0.366944 1.260915 2.222678 8 1 0 0.404682 -1.258723 2.238898 9 6 0 2.395055 -0.758470 -0.580961 10 1 0 2.287168 -1.120079 -1.638858 11 1 0 3.383520 -1.146763 -0.200821 12 6 0 2.417299 0.771940 -0.544265 13 1 0 3.374407 1.092790 -0.039391 14 1 0 2.405646 1.187831 -1.584598 15 8 0 -2.141928 0.006115 0.277370 16 6 0 -1.466839 1.130471 -0.218670 17 6 0 -1.466796 -1.130050 -0.191548 18 6 0 -0.298009 0.689017 -1.015807 19 8 0 -1.939157 2.210722 0.082090 20 6 0 -0.302892 -0.708221 -1.006141 21 8 0 -1.936994 -2.202487 0.139078 22 1 0 0.109928 1.326715 -1.802967 23 1 0 0.092503 -1.364526 -1.783842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718170 0.000000 3 C 2.401240 1.394491 0.000000 4 C 1.394685 2.398531 1.403376 0.000000 5 H 1.102226 3.810186 3.399396 2.164201 0.000000 6 H 3.810722 1.102125 2.165682 3.399436 4.894761 7 H 3.400921 2.172340 1.101967 2.179580 4.308874 8 H 2.170610 3.400495 2.179867 1.102341 2.497123 9 C 1.493940 2.528018 2.906210 2.506211 2.213128 10 H 2.155594 3.277990 3.831090 3.393335 2.510537 11 H 2.119700 3.288237 3.510735 3.005275 2.580972 12 C 2.528657 1.495088 2.496016 2.891196 3.522427 13 H 3.207393 2.105976 2.915806 3.389973 4.166741 14 H 3.332477 2.159637 3.405307 3.860827 4.222946 15 O 3.729496 3.706405 3.307244 3.326218 4.136918 16 C 3.775599 2.826609 2.895754 3.413199 4.473343 17 C 2.844289 3.756808 3.388898 2.899075 2.987548 18 C 2.917119 2.162665 2.707992 3.054316 3.672802 19 O 4.842929 3.361891 3.466355 4.280687 5.611075 20 C 2.175691 2.914915 3.048849 2.714735 2.582568 21 O 3.376635 4.821003 4.247683 3.459038 3.134886 22 H 3.608466 2.392309 3.373556 3.893878 4.400352 23 H 2.403972 3.620885 3.896544 3.378137 2.501229 6 7 8 9 10 6 H 0.000000 7 H 2.502984 0.000000 8 H 4.313055 2.519972 0.000000 9 C 3.516580 4.006438 3.487613 0.000000 10 H 4.154522 4.926241 4.312768 1.123186 0.000000 11 H 4.243278 4.557410 3.852044 1.127980 1.808494 12 C 2.212958 3.478365 3.990014 1.531012 2.189704 13 H 2.605463 3.766969 4.420349 2.163237 2.938907 14 H 2.491408 4.319375 4.960706 2.189860 2.311586 15 O 4.106790 3.413676 3.454364 4.680335 4.955515 16 C 2.962230 3.056135 3.905186 4.314346 4.601573 17 C 4.451900 3.861062 3.070188 3.899180 4.023313 18 C 2.571081 3.355148 3.857535 3.088188 3.216234 19 O 3.107746 3.286694 4.709825 5.295388 5.649577 20 C 3.669969 3.840762 3.366600 2.731707 2.697845 21 O 5.586232 4.652383 3.283806 4.622801 4.709162 22 H 2.496476 4.034378 4.807083 3.326125 3.279345 23 H 4.412535 4.797965 4.036222 2.667578 2.212991 11 12 13 14 15 11 H 0.000000 12 C 2.175536 0.000000 13 H 2.245382 1.128671 0.000000 14 H 2.884684 1.120444 1.826252 0.000000 15 O 5.664659 4.695542 5.631266 5.054089 0.000000 16 C 5.358366 3.914215 4.844711 4.106725 1.402133 17 C 4.850353 4.339143 5.329298 4.723237 1.402340 18 C 4.193798 2.757195 3.821395 2.807506 2.353445 19 O 6.299494 4.630455 5.431251 4.764606 2.222508 20 C 3.798749 3.131077 4.207229 3.356457 2.353663 21 O 5.434883 5.317334 6.253134 5.772680 2.222396 22 H 4.404698 2.686274 3.717761 2.310259 3.338060 23 H 3.658438 3.392007 4.455604 3.450342 3.334657 16 17 18 19 20 16 C 0.000000 17 C 2.260684 0.000000 18 C 1.482050 2.313973 0.000000 19 O 1.216751 3.385079 2.492856 0.000000 20 C 2.314232 1.481949 1.397280 3.518783 0.000000 21 O 3.384913 1.216766 3.518640 4.413577 2.492919 22 H 2.243814 3.334430 1.092104 2.921242 2.224031 23 H 3.332615 2.240936 2.226975 4.515722 1.091739 21 22 23 21 O 0.000000 22 H 4.518484 0.000000 23 H 2.918674 2.691366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315806 -1.360639 0.284741 2 6 0 1.292685 1.357388 0.300162 3 6 0 0.841334 0.690896 1.438879 4 6 0 0.859525 -0.712347 1.432204 5 1 0 1.177360 -2.449179 0.180740 6 1 0 1.144285 2.445406 0.205960 7 1 0 0.309474 1.238489 2.233611 8 1 0 0.348897 -1.281165 2.226471 9 6 0 2.399401 -0.752639 -0.544726 10 1 0 2.314718 -1.104131 -1.608131 11 1 0 3.379725 -1.143969 -0.147028 12 6 0 2.419603 0.777361 -0.492878 13 1 0 3.365305 1.093923 0.035645 14 1 0 2.430122 1.203222 -1.529182 15 8 0 -2.155708 0.000924 0.222517 16 6 0 -1.470959 1.130402 -0.247989 17 6 0 -1.469668 -1.130275 -0.242559 18 6 0 -0.284800 0.697334 -1.023844 19 8 0 -1.950549 2.207428 0.052829 20 6 0 -0.288757 -0.699935 -1.027690 21 8 0 -1.946038 -2.206123 0.067511 22 1 0 0.139553 1.342812 -1.795837 23 1 0 0.123903 -1.348499 -1.802913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648241 0.8560208 0.6514294 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 468.8511816347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.504687874083E-01 A.U. after 14 cycles Convg = 0.6861D-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 0.002977605 0.003420004 0.003878632 2 6 0.004277255 -0.002039121 0.003640040 3 6 -0.001418832 -0.003167221 -0.004081503 4 6 -0.001002904 0.002008998 -0.004825606 5 1 -0.000490400 0.000228658 -0.000679162 6 1 -0.000964780 -0.000188109 -0.000724084 7 1 0.001430164 -0.000982639 0.000008134 8 1 0.001444008 0.001180116 -0.000125621 9 6 -0.002147162 0.003108051 0.002056923 10 1 0.000423107 0.000660317 0.001121409 11 1 -0.000992524 0.000622328 -0.001340416 12 6 -0.003049147 -0.005610039 0.005610970 13 1 -0.000152284 0.001132810 -0.003754008 14 1 0.000821457 -0.000299103 0.000923446 15 8 -0.005517118 0.000112459 0.003014778 16 6 0.000871883 0.004245860 0.001920626 17 6 0.000608777 -0.004273659 0.001330031 18 6 0.004573968 0.007740395 -0.006381623 19 8 -0.003887266 0.010239373 0.001849109 20 6 0.003764705 -0.008053241 -0.004751943 21 8 -0.003864044 -0.010164292 0.002193364 22 1 0.001065559 0.000901935 -0.000467091 23 1 0.001227971 -0.000823880 -0.000416406 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239373 RMS 0.003418718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011056704 RMS 0.001729303 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03572 -0.01634 0.00205 0.00985 0.01057 Eigenvalues --- 0.01226 0.01446 0.01617 0.01785 0.02527 Eigenvalues --- 0.02574 0.02625 0.02689 0.02795 0.03267 Eigenvalues --- 0.03337 0.03626 0.03733 0.03787 0.03920 Eigenvalues --- 0.04245 0.04946 0.05078 0.05123 0.05872 Eigenvalues --- 0.06079 0.06509 0.06920 0.07556 0.07906 Eigenvalues --- 0.08013 0.08186 0.09689 0.10090 0.12284 Eigenvalues --- 0.12973 0.15194 0.15398 0.20806 0.24064 Eigenvalues --- 0.25000 0.25057 0.25889 0.26047 0.27086 Eigenvalues --- 0.27339 0.28590 0.31040 0.31049 0.31165 Eigenvalues --- 0.31327 0.31421 0.31442 0.31774 0.33531 Eigenvalues --- 0.33798 0.34620 0.36326 0.43071 0.44531 Eigenvalues --- 0.57563 0.94897 0.99173 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R17 R24 1 -0.33194 -0.32823 -0.19142 -0.18679 -0.17452 R21 R10 R5 R13 R15 1 -0.15006 -0.14443 -0.14257 -0.13951 -0.13650 RFO step: Lambda0=8.820325264D-05 Lambda=-1.64188781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.02573745 RMS(Int)= 0.00461386 Iteration 2 RMS(Cart)= 0.00168483 RMS(Int)= 0.00081728 Iteration 3 RMS(Cart)= 0.00002264 RMS(Int)= 0.00081688 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00081688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00298 0.00000 0.00546 0.00533 2.64090 R2 2.08291 0.00087 0.00000 0.00431 0.00440 2.08730 R3 2.82314 -0.00189 0.00000 -0.00297 -0.00294 2.82020 R4 4.11146 -0.00014 0.00000 -0.07587 -0.07619 4.03527 R5 4.54285 0.00100 0.00000 -0.08037 -0.08026 4.46259 R6 2.63521 -0.00217 0.00000 0.01013 0.01104 2.64624 R7 2.08271 0.00082 0.00000 0.00467 0.00432 2.08704 R8 2.82531 -0.00202 0.00000 -0.00427 -0.00359 2.82172 R9 4.08685 0.00010 0.00000 -0.10384 -0.10392 3.98292 R10 4.52081 0.00103 0.00000 -0.09382 -0.09369 4.42712 R11 2.65200 -0.00295 0.00000 -0.03244 -0.03211 2.61989 R12 2.08242 -0.00116 0.00000 -0.00715 -0.00715 2.07527 R13 5.11736 -0.00088 0.00000 -0.01680 -0.01712 5.10025 R14 2.08312 -0.00134 0.00000 -0.00582 -0.00582 2.07730 R15 5.13011 -0.00108 0.00000 -0.01741 -0.01774 5.11236 R16 4.88035 -0.00110 0.00000 -0.08569 -0.08600 4.79435 R17 4.85864 -0.00091 0.00000 -0.12271 -0.12181 4.73682 R18 2.12251 -0.00131 0.00000 -0.00769 -0.00769 2.11483 R19 2.13157 -0.00154 0.00000 -0.00812 -0.00812 2.12346 R20 2.89319 -0.00352 0.00000 -0.02299 -0.02200 2.87119 R21 5.16218 -0.00025 0.00000 -0.01520 -0.01552 5.14666 R22 2.13288 -0.00149 0.00000 -0.00634 -0.00634 2.12654 R23 2.11733 -0.00098 0.00000 -0.00901 -0.00901 2.10833 R24 5.21034 -0.00020 0.00000 0.01668 0.01624 5.22658 R25 2.64965 0.00940 0.00000 0.03259 0.03258 2.68223 R26 2.65004 0.00949 0.00000 0.03400 0.03396 2.68400 R27 2.80067 0.00896 0.00000 0.03562 0.03567 2.83633 R28 2.29933 0.01106 0.00000 0.01930 0.01930 2.31863 R29 2.80048 0.00886 0.00000 0.03328 0.03326 2.83373 R30 2.29936 0.01105 0.00000 0.01933 0.01933 2.31868 R31 2.64048 0.00908 0.00000 0.05355 0.05224 2.69271 R32 2.06378 0.00043 0.00000 0.00276 0.00371 2.06749 R33 2.06309 0.00028 0.00000 0.00250 0.00221 2.06530 A1 2.08932 0.00053 0.00000 -0.00513 -0.00498 2.08434 A2 2.10009 -0.00082 0.00000 -0.00974 -0.01072 2.08937 A3 2.15308 0.00039 0.00000 0.03035 0.03057 2.18364 A4 2.02711 0.00028 0.00000 0.00214 0.00232 2.02943 A5 1.43111 -0.00073 0.00000 -0.01698 -0.01713 1.41399 A6 1.44587 0.00049 0.00000 0.01947 0.01960 1.46547 A7 2.09214 0.00057 0.00000 -0.00296 -0.00337 2.08877 A8 2.08482 -0.00100 0.00000 -0.02907 -0.03098 2.05383 A9 2.16098 0.00020 0.00000 0.04372 0.04401 2.20500 A10 2.02544 0.00051 0.00000 0.00551 0.00551 2.03095 A11 1.43662 -0.00071 0.00000 -0.01735 -0.01681 1.41981 A12 1.46683 0.00052 0.00000 0.03769 0.03780 1.50463 A13 2.05989 0.00069 0.00000 -0.01222 -0.01247 2.04741 A14 2.10322 -0.00022 0.00000 -0.00726 -0.00648 2.09675 A15 2.10199 -0.00024 0.00000 0.02079 0.02032 2.12231 A16 1.57424 0.00113 0.00000 0.00979 0.00948 1.58371 A17 2.04202 -0.00022 0.00000 0.01666 0.01642 2.05844 A18 2.06342 0.00068 0.00000 -0.00191 -0.00221 2.06122 A19 2.09959 -0.00015 0.00000 -0.00967 -0.00914 2.09045 A20 2.10195 -0.00031 0.00000 0.01473 0.01437 2.11632 A21 1.56505 0.00122 0.00000 0.00686 0.00682 1.57188 A22 2.04802 -0.00027 0.00000 0.02364 0.02323 2.07125 A23 1.92157 0.00001 0.00000 0.00351 0.00334 1.92491 A24 1.86861 0.00007 0.00000 0.00632 0.00612 1.87473 A25 1.97956 0.00056 0.00000 -0.01119 -0.01089 1.96867 A26 1.86582 0.00023 0.00000 0.00579 0.00590 1.87173 A27 1.92388 0.00035 0.00000 0.01392 0.01411 1.93799 A28 1.33302 -0.00031 0.00000 0.00542 0.00570 1.33872 A29 1.90000 -0.00127 0.00000 -0.01802 -0.01844 1.88156 A30 2.74992 -0.00004 0.00000 -0.01644 -0.01666 2.73326 A31 1.57049 0.00135 0.00000 0.02538 0.02552 1.59601 A32 1.97764 0.00055 0.00000 -0.00352 -0.00573 1.97192 A33 1.84872 0.00052 0.00000 0.00356 0.00695 1.85567 A34 1.92860 0.00002 0.00000 0.00376 0.00505 1.93365 A35 1.88305 -0.00123 0.00000 -0.03037 -0.03560 1.84745 A36 1.92691 0.00029 0.00000 0.01459 0.01485 1.94175 A37 1.52231 0.00108 0.00000 -0.01087 -0.01166 1.51064 A38 1.89509 -0.00021 0.00000 0.01115 0.01339 1.90847 A39 2.73929 0.00051 0.00000 -0.02769 -0.03195 2.70735 A40 1.41226 -0.00017 0.00000 0.07024 0.07078 1.48304 A41 1.87506 0.00312 0.00000 0.02166 0.02146 1.89652 A42 1.90831 -0.00262 0.00000 -0.01320 -0.01324 1.89507 A43 2.02371 0.00239 0.00000 0.01273 0.01275 2.03646 A44 2.35117 0.00023 0.00000 0.00047 0.00049 2.35165 A45 1.90847 -0.00267 0.00000 -0.01359 -0.01377 1.89470 A46 2.02327 0.00237 0.00000 0.01146 0.01150 2.03477 A47 2.35145 0.00030 0.00000 0.00212 0.00216 2.35361 A48 1.74580 0.00010 0.00000 -0.00189 -0.00158 1.74422 A49 1.88489 -0.00137 0.00000 -0.00387 -0.00384 1.88105 A50 0.84393 0.00003 0.00000 0.01344 0.01337 0.85731 A51 0.94843 -0.00098 0.00000 -0.00773 -0.00808 0.94035 A52 1.42775 0.00084 0.00000 0.00254 0.00276 1.43050 A53 1.57210 -0.00120 0.00000 -0.01011 -0.00983 1.56227 A54 2.07451 0.00004 0.00000 0.00145 0.00102 2.07553 A55 0.85392 -0.00002 0.00000 0.00897 0.00872 0.86264 A56 1.56658 -0.00036 0.00000 -0.01244 -0.01244 1.55414 A57 2.32236 -0.00104 0.00000 0.01013 0.01024 2.33260 A58 1.28731 0.00027 0.00000 -0.00307 -0.00309 1.28422 A59 2.31275 -0.00034 0.00000 -0.00824 -0.00848 2.30428 A60 1.60313 -0.00115 0.00000 -0.00034 -0.00004 1.60310 A61 1.30555 0.00066 0.00000 -0.00075 -0.00079 1.30476 A62 1.86647 0.00104 0.00000 0.00171 0.00177 1.86823 A63 2.10405 -0.00068 0.00000 0.00474 0.00464 2.10869 A64 2.20209 0.00000 0.00000 -0.00273 -0.00274 2.19935 A65 1.75169 0.00013 0.00000 0.00543 0.00537 1.75706 A66 1.87541 -0.00151 0.00000 -0.01081 -0.01106 1.86435 A67 0.84033 -0.00010 0.00000 0.00899 0.00907 0.84941 A68 0.95632 -0.00103 0.00000 0.00085 0.00059 0.95691 A69 1.42596 0.00091 0.00000 0.00097 0.00103 1.42699 A70 1.57168 -0.00115 0.00000 -0.00681 -0.00689 1.56479 A71 2.07239 0.00001 0.00000 -0.00591 -0.00585 2.06654 A72 0.85735 -0.00003 0.00000 0.00909 0.00922 0.86657 A73 1.57858 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D121 -0.44310 0.00018 0.00000 0.01309 0.01325 -0.42984 D122 1.95292 -0.00070 0.00000 0.00434 0.00413 1.95705 D123 1.52571 -0.00057 0.00000 0.00542 0.00530 1.53101 D124 2.35496 -0.00048 0.00000 0.01419 0.01419 2.36915 D125 1.88341 -0.00032 0.00000 -0.00317 -0.00340 1.88001 D126 -0.00160 0.00054 0.00000 0.01287 0.01286 0.01125 D127 -2.68874 -0.00013 0.00000 -0.00042 -0.00046 -2.68919 D128 -1.18944 -0.00066 0.00000 -0.01177 -0.01189 -1.20133 D129 -1.61664 -0.00054 0.00000 -0.01069 -0.01072 -1.62737 D130 -0.78740 -0.00045 0.00000 -0.00192 -0.00183 -0.78922 D131 -1.25894 -0.00029 0.00000 -0.01928 -0.01942 -1.27836 D132 3.13923 0.00058 0.00000 -0.00324 -0.00316 3.13606 D133 0.45209 -0.00010 0.00000 -0.01654 -0.01648 0.43562 D134 -0.01248 0.00004 0.00000 -0.01559 -0.01526 -0.02773 D135 0.43589 -0.00051 0.00000 -0.01124 -0.01101 0.42488 D136 -0.00852 -0.00006 0.00000 -0.01955 -0.01936 -0.02788 D137 -0.52036 0.00053 0.00000 -0.01211 -0.01165 -0.53201 D138 1.85551 0.00004 0.00000 -0.01249 -0.01225 1.84326 D139 -1.77699 0.00062 0.00000 0.00299 0.00332 -1.77368 D140 -0.45622 0.00051 0.00000 -0.01310 -0.01287 -0.46910 D141 -0.00786 -0.00004 0.00000 -0.00876 -0.00863 -0.01648 D142 -0.45227 0.00042 0.00000 -0.01707 -0.01697 -0.46924 D143 -0.96410 0.00101 0.00000 -0.00963 -0.00927 -0.97338 D144 1.41176 0.00051 0.00000 -0.01000 -0.00987 1.40190 D145 -2.22074 0.00109 0.00000 0.00548 0.00570 -2.21504 D146 -0.02468 0.00001 0.00000 -0.02334 -0.02334 -0.04802 D147 0.42369 -0.00054 0.00000 -0.01899 -0.01909 0.40460 D148 -0.02072 -0.00009 0.00000 -0.02730 -0.02744 -0.04816 D149 -0.53256 0.00050 0.00000 -0.01986 -0.01974 -0.55230 D150 1.84331 0.00001 0.00000 -0.02024 -0.02033 1.82297 D151 -1.78919 0.00059 0.00000 -0.00476 -0.00477 -1.79396 D152 0.49189 -0.00049 0.00000 -0.02123 -0.02138 0.47051 D153 0.94025 -0.00104 0.00000 -0.01688 -0.01713 0.92312 D154 0.49584 -0.00059 0.00000 -0.02519 -0.02548 0.47036 D155 -0.01600 0.00000 0.00000 -0.01775 -0.01778 -0.03377 D156 2.35987 -0.00049 0.00000 -0.01812 -0.01837 2.34150 D157 -1.27263 0.00009 0.00000 -0.00264 -0.00280 -1.27544 D158 -1.87783 0.00005 0.00000 -0.01258 -0.01263 -1.89046 D159 -1.42947 -0.00050 0.00000 -0.00823 -0.00838 -1.43785 D160 -1.87388 -0.00005 0.00000 -0.01654 -0.01673 -1.89061 D161 -2.38572 0.00054 0.00000 -0.00910 -0.00902 -2.39474 D162 -0.00985 0.00005 0.00000 -0.00947 -0.00962 -0.01947 D163 2.64083 0.00063 0.00000 0.00600 0.00595 2.64678 D164 1.75667 -0.00053 0.00000 -0.02188 -0.02186 1.73481 D165 2.20504 -0.00108 0.00000 -0.01753 -0.01761 2.18742 D166 1.76062 -0.00063 0.00000 -0.02584 -0.02596 1.73467 D167 1.24879 -0.00004 0.00000 -0.01841 -0.01826 1.23053 D168 -2.65853 -0.00054 0.00000 -0.01878 -0.01885 -2.67738 D169 -0.00785 0.00005 0.00000 -0.00330 -0.00328 -0.01113 Item Value Threshold Converged? Maximum Force 0.011057 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.197493 0.001800 NO RMS Displacement 0.026453 0.001200 NO Predicted change in Energy=-6.040901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315211 -1.341698 0.248064 2 6 0 1.271536 1.345001 0.229380 3 6 0 0.879221 0.698933 1.408198 4 6 0 0.911656 -0.687056 1.414943 5 1 0 1.172617 -2.433577 0.161442 6 1 0 1.105895 2.431442 0.120127 7 1 0 0.393936 1.267082 2.213007 8 1 0 0.468594 -1.263948 2.239120 9 6 0 2.388566 -0.746150 -0.600727 10 1 0 2.283533 -1.093310 -1.659441 11 1 0 3.372274 -1.132919 -0.219418 12 6 0 2.425050 0.770905 -0.525232 13 1 0 3.348170 1.027163 0.065118 14 1 0 2.498559 1.224783 -1.541760 15 8 0 -2.150871 0.014208 0.288153 16 6 0 -1.476119 1.155251 -0.219149 17 6 0 -1.475681 -1.151035 -0.163075 18 6 0 -0.294676 0.694510 -1.022068 19 8 0 -1.950467 2.249390 0.069468 20 6 0 -0.305333 -0.730215 -1.000834 21 8 0 -1.951262 -2.228787 0.180132 22 1 0 0.124740 1.322957 -1.813353 23 1 0 0.092724 -1.394882 -1.771686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.687118 0.000000 3 C 2.387503 1.400331 0.000000 4 C 1.397504 2.379985 1.386385 0.000000 5 H 1.104553 3.780483 3.384244 2.165572 0.000000 6 H 3.781106 1.104413 2.170736 3.382205 4.865652 7 H 3.393447 2.170490 1.098186 2.173384 4.302341 8 H 2.164974 3.389747 2.170703 1.099262 2.486047 9 C 1.492385 2.511921 2.898649 2.499536 2.215140 10 H 2.153583 3.246096 3.820293 3.391006 2.519140 11 H 2.119820 3.279421 3.495730 2.987402 2.583653 12 C 2.508549 1.493191 2.476473 2.860121 3.508392 13 H 3.126963 2.107228 2.829719 3.270654 4.088892 14 H 3.345236 2.158002 3.406028 3.862057 4.247661 15 O 3.722071 3.672510 3.302243 3.337738 4.129561 16 C 3.774197 2.790483 2.898985 3.430135 4.476644 17 C 2.827449 3.732482 3.381841 2.899103 2.960356 18 C 2.889829 2.107672 2.698935 3.050079 3.652201 19 O 4.857207 3.350343 3.493315 4.315642 5.629591 20 C 2.135374 2.882093 3.041228 2.705347 2.537059 21 O 3.385467 4.812568 4.253390 3.478216 3.130640 22 H 3.573100 2.342730 3.367052 3.883463 4.371431 23 H 2.361502 3.591771 3.887712 3.365452 2.445821 6 7 8 9 10 6 H 0.000000 7 H 2.498552 0.000000 8 H 4.307226 2.532266 0.000000 9 C 3.501709 3.993588 3.466863 0.000000 10 H 4.120385 4.913031 4.303708 1.119119 0.000000 11 H 4.237503 4.532901 3.806959 1.123685 1.805711 12 C 2.216764 3.445223 3.950948 1.519370 2.186722 13 H 2.646285 3.660394 4.274042 2.123401 2.933251 14 H 2.481413 4.304591 4.960806 2.186829 2.331017 15 O 4.059282 3.427944 3.507357 4.687722 4.968265 16 C 2.900098 3.070016 3.959485 4.323971 4.611448 17 C 4.424803 3.871502 3.092491 3.909972 4.046497 18 C 2.506620 3.356745 3.879883 3.074543 3.201516 19 O 3.062198 3.325044 4.785686 5.315038 5.664762 20 C 3.639257 3.847979 3.373594 2.723497 2.695891 21 O 5.573826 4.674787 3.320550 4.652103 4.754664 22 H 2.435108 4.035736 4.820047 3.297965 3.243828 23 H 4.387052 4.801516 4.030507 2.657609 2.214314 11 12 13 14 15 11 H 0.000000 12 C 2.148325 0.000000 13 H 2.178875 1.125314 0.000000 14 H 2.840902 1.115679 1.828373 0.000000 15 O 5.663802 4.708846 5.596005 5.141135 0.000000 16 C 5.361216 3.931988 4.834355 4.189535 1.419374 17 C 4.848317 4.363567 5.297751 4.831136 1.420310 18 C 4.174957 2.765789 3.816144 2.890230 2.371697 19 O 6.313085 4.656687 5.437777 4.841458 2.254777 20 C 3.781214 3.151912 4.191983 3.460698 2.371004 21 O 5.449826 5.352363 6.220805 5.890073 2.254449 22 H 4.372463 2.693593 3.742546 2.391321 3.362670 23 H 3.637803 3.418190 4.453996 3.564204 3.355919 16 17 18 19 20 16 C 0.000000 17 C 2.306968 0.000000 18 C 1.500923 2.353440 0.000000 19 O 1.226966 3.441277 2.520069 0.000000 20 C 2.353030 1.499548 1.424922 3.567920 0.000000 21 O 3.440479 1.226995 3.568645 4.479544 2.519817 22 H 2.265472 3.377188 1.094069 2.951233 2.249592 23 H 3.372658 2.259864 2.253345 4.565654 1.092907 21 22 23 21 O 0.000000 22 H 4.571504 0.000000 23 H 2.946671 2.718347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309655 1.345249 0.251501 2 6 0 -1.257326 -1.341181 0.282480 3 6 0 -0.834558 -0.671675 1.437450 4 6 0 -0.871534 0.714092 1.418853 5 1 0 -1.173264 2.435691 0.140276 6 1 0 -1.091074 -2.429021 0.189239 7 1 0 -0.325115 -1.223006 2.239019 8 1 0 -0.407675 1.307837 2.219277 9 6 0 -2.404180 0.730562 -0.555585 10 1 0 -2.329850 1.057821 -1.623201 11 1 0 -3.378209 1.121667 -0.154371 12 6 0 -2.433358 -0.784882 -0.450391 13 1 0 -3.338803 -1.032533 0.170230 14 1 0 -2.533585 -1.258226 -1.455696 15 8 0 2.160817 0.000381 0.220538 16 6 0 1.476113 -1.152052 -0.246045 17 6 0 1.469345 1.154873 -0.233658 18 6 0 0.271205 -0.710086 -1.024270 19 8 0 1.962052 -2.239126 0.049891 20 6 0 0.277575 0.714809 -1.030321 21 8 0 1.950607 2.240328 0.075679 22 1 0 -0.167925 -1.354682 -1.791504 23 1 0 -0.144061 1.363539 -1.802214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543596 0.8556799 0.6462259 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 468.0777416500 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.496355444438E-01 A.U. after 18 cycles Convg = 0.9156D-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 -0.004559747 -0.003897306 -0.011447982 2 6 -0.003100017 0.004899428 -0.009297614 3 6 -0.004756890 -0.002519739 0.003647347 4 6 -0.003676982 0.001522180 0.006254719 5 1 0.000571174 0.000935253 -0.000040905 6 1 0.000308076 -0.000803451 0.000148076 7 1 0.000293321 -0.000147570 0.002409501 8 1 0.000098905 0.000251946 0.001952133 9 6 -0.002199817 -0.002939911 0.001428559 10 1 0.000050507 -0.000077818 -0.001302866 11 1 0.001581837 -0.002728728 -0.000985292 12 6 -0.001990580 -0.000874665 0.004514378 13 1 0.002311290 0.005995038 -0.002817028 14 1 0.000812794 0.000486831 -0.001520910 15 8 0.008170488 -0.000016345 -0.005453112 16 6 -0.001301222 -0.004990869 -0.000498806 17 6 -0.002606537 0.004982419 -0.002410221 18 6 0.002676438 -0.000128438 0.012786198 19 8 0.005847789 -0.016165262 -0.003348122 20 6 0.002225401 0.000398539 0.014653635 21 8 0.006131457 0.016027314 -0.003809765 22 1 -0.003631426 -0.001733246 -0.002402386 23 1 -0.003256260 0.001524401 -0.002459537 ------------------------------------------------------------------- Cartesian Forces: Max 0.016165262 RMS 0.004977786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017520043 RMS 0.002494793 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04034 0.00053 0.00360 0.00986 0.01061 Eigenvalues --- 0.01222 0.01488 0.01566 0.01802 0.02472 Eigenvalues --- 0.02535 0.02617 0.02675 0.02836 0.03284 Eigenvalues --- 0.03375 0.03638 0.03744 0.03784 0.03928 Eigenvalues --- 0.04156 0.04990 0.05105 0.05127 0.05933 Eigenvalues --- 0.06116 0.06590 0.07108 0.07306 0.07452 Eigenvalues --- 0.07885 0.08117 0.09548 0.09849 0.12058 Eigenvalues --- 0.12927 0.15186 0.15462 0.20538 0.23899 Eigenvalues --- 0.24998 0.25051 0.25748 0.25896 0.26996 Eigenvalues --- 0.27221 0.28484 0.31037 0.31046 0.31168 Eigenvalues --- 0.31238 0.31333 0.31445 0.31766 0.33517 Eigenvalues --- 0.33795 0.34663 0.36337 0.43135 0.45574 Eigenvalues --- 0.57762 0.94897 1.00280 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35255 -0.33951 -0.21951 -0.21174 -0.17346 R5 R24 R21 R13 R15 1 -0.16812 -0.15958 -0.15098 -0.13560 -0.13295 RFO step: Lambda0=1.987864631D-03 Lambda=-3.91436636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01412319 RMS(Int)= 0.00074644 Iteration 2 RMS(Cart)= 0.00042689 RMS(Int)= 0.00040282 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00040282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 0.00636 0.00000 -0.00828 -0.00820 2.63270 R2 2.08730 -0.00111 0.00000 -0.00392 -0.00388 2.08342 R3 2.82020 0.00089 0.00000 -0.00352 -0.00340 2.81680 R4 4.03527 -0.00245 0.00000 0.06555 0.06524 4.10051 R5 4.46259 -0.00203 0.00000 0.05776 0.05769 4.52028 R6 2.64624 0.00612 0.00000 -0.01035 -0.00977 2.63647 R7 2.08704 -0.00119 0.00000 -0.00369 -0.00387 2.08316 R8 2.82172 0.00108 0.00000 -0.00310 -0.00273 2.81899 R9 3.98292 -0.00196 0.00000 0.08084 0.08063 4.06355 R10 4.42712 -0.00172 0.00000 0.06748 0.06743 4.49455 R11 2.61989 -0.00001 0.00000 0.02021 0.02039 2.64028 R12 2.07527 0.00156 0.00000 0.00416 0.00416 2.07943 R13 5.10025 -0.00001 0.00000 0.01112 0.01079 5.11103 R14 2.07730 0.00129 0.00000 0.00284 0.00284 2.08014 R15 5.11236 0.00035 0.00000 0.01340 0.01316 5.12552 R16 4.79435 -0.00059 0.00000 0.05676 0.05665 4.85099 R17 4.73682 -0.00020 0.00000 0.07041 0.07089 4.80771 R18 2.11483 0.00125 0.00000 0.00481 0.00481 2.11964 R19 2.12346 0.00199 0.00000 0.00410 0.00410 2.12756 R20 2.87119 0.00575 0.00000 0.01209 0.01258 2.88377 R21 5.14666 -0.00202 0.00000 0.00437 0.00433 5.15099 R22 2.12654 0.00178 0.00000 0.00325 0.00325 2.12979 R23 2.10833 0.00164 0.00000 0.00587 0.00587 2.11419 R24 5.22658 -0.00140 0.00000 -0.00322 -0.00318 5.22341 R25 2.68223 -0.01324 0.00000 -0.01861 -0.01865 2.66357 R26 2.68400 -0.01312 0.00000 -0.01909 -0.01915 2.66485 R27 2.83633 -0.01309 0.00000 -0.02011 -0.02008 2.81625 R28 2.31863 -0.01746 0.00000 -0.01186 -0.01186 2.30677 R29 2.83373 -0.01308 0.00000 -0.01882 -0.01881 2.81492 R30 2.31868 -0.01752 0.00000 -0.01189 -0.01189 2.30679 R31 2.69271 -0.00900 0.00000 -0.03094 -0.03156 2.66115 R32 2.06749 0.00067 0.00000 -0.00180 -0.00132 2.06617 R33 2.06530 0.00089 0.00000 -0.00058 -0.00058 2.06471 A1 2.08434 -0.00065 0.00000 0.00512 0.00495 2.08929 A2 2.08937 0.00073 0.00000 0.01179 0.01110 2.10048 A3 2.18364 -0.00031 0.00000 -0.02518 -0.02501 2.15863 A4 2.02943 -0.00019 0.00000 0.00019 0.00007 2.02950 A5 1.41399 0.00091 0.00000 0.00323 0.00322 1.41721 A6 1.46547 -0.00042 0.00000 -0.01796 -0.01783 1.44764 A7 2.08877 -0.00032 0.00000 0.00790 0.00743 2.09619 A8 2.05383 0.00084 0.00000 0.02042 0.01930 2.07313 A9 2.20500 -0.00072 0.00000 -0.03397 -0.03379 2.17121 A10 2.03095 -0.00051 0.00000 0.00009 -0.00031 2.03065 A11 1.41981 0.00095 0.00000 0.00229 0.00256 1.42236 A12 1.50463 -0.00045 0.00000 -0.02630 -0.02616 1.47847 A13 2.04741 -0.00026 0.00000 0.01006 0.00994 2.05735 A14 2.09675 0.00097 0.00000 0.00604 0.00617 2.10292 A15 2.12231 -0.00076 0.00000 -0.01392 -0.01397 2.10834 A16 1.58371 -0.00078 0.00000 -0.00418 -0.00430 1.57941 A17 2.05844 0.00131 0.00000 -0.00189 -0.00201 2.05643 A18 2.06122 -0.00078 0.00000 0.00327 0.00313 2.06434 A19 2.09045 0.00116 0.00000 0.00709 0.00726 2.09771 A20 2.11632 -0.00049 0.00000 -0.00987 -0.00987 2.10645 A21 1.57188 -0.00098 0.00000 -0.00580 -0.00581 1.56606 A22 2.07125 0.00131 0.00000 -0.00565 -0.00585 2.06540 A23 1.92491 -0.00015 0.00000 -0.00065 -0.00052 1.92439 A24 1.87473 -0.00005 0.00000 -0.00127 -0.00142 1.87331 A25 1.96867 -0.00023 0.00000 0.00803 0.00814 1.97681 A26 1.87173 -0.00045 0.00000 -0.00841 -0.00800 1.86373 A27 1.93799 -0.00042 0.00000 -0.00984 -0.00982 1.92817 A28 1.33872 0.00049 0.00000 -0.01619 -0.01598 1.32274 A29 1.88156 0.00134 0.00000 0.01192 0.01129 1.89285 A30 2.73326 -0.00022 0.00000 0.01336 0.01280 2.74606 A31 1.59601 -0.00113 0.00000 -0.00848 -0.00842 1.58758 A32 1.97192 -0.00098 0.00000 0.00637 0.00576 1.97768 A33 1.85567 0.00026 0.00000 -0.00344 -0.00245 1.85322 A34 1.93365 0.00023 0.00000 -0.00215 -0.00154 1.93211 A35 1.84745 0.00183 0.00000 0.02956 0.02690 1.87436 A36 1.94175 -0.00025 0.00000 -0.00977 -0.00977 1.93198 A37 1.51064 -0.00171 0.00000 0.00044 0.00015 1.51079 A38 1.90847 -0.00103 0.00000 -0.01997 -0.01860 1.88988 A39 2.70735 0.00005 0.00000 0.02899 0.02717 2.73452 A40 1.48304 0.00085 0.00000 -0.03717 -0.03680 1.44624 A41 1.89652 -0.00291 0.00000 -0.01114 -0.01126 1.88526 A42 1.89507 0.00321 0.00000 0.00650 0.00651 1.90158 A43 2.03646 -0.00314 0.00000 -0.00668 -0.00668 2.02978 A44 2.35165 -0.00008 0.00000 0.00018 0.00017 2.35182 A45 1.89470 0.00311 0.00000 0.00671 0.00667 1.90137 A46 2.03477 -0.00311 0.00000 -0.00608 -0.00608 2.02869 A47 2.35361 0.00000 0.00000 -0.00049 -0.00049 2.35311 A48 1.74422 0.00020 0.00000 -0.00314 -0.00304 1.74118 A49 1.88105 0.00194 0.00000 0.00338 0.00345 1.88450 A50 0.85731 0.00094 0.00000 -0.00730 -0.00737 0.84994 A51 0.94035 0.00173 0.00000 0.00307 0.00287 0.94322 A52 1.43050 -0.00127 0.00000 -0.00361 -0.00355 1.42696 A53 1.56227 0.00092 0.00000 0.00506 0.00520 1.56747 A54 2.07553 0.00131 0.00000 -0.00327 -0.00342 2.07210 A55 0.86264 0.00004 0.00000 -0.00589 -0.00607 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0.00000 0.05068 0.05083 -1.38912 D86 -1.50150 -0.00025 0.00000 -0.01278 -0.01269 -1.51420 D87 -2.59266 -0.00037 0.00000 -0.00599 -0.00598 -2.59865 D88 -1.92838 0.00072 0.00000 -0.01350 -0.01344 -1.94182 D89 0.06149 -0.00006 0.00000 -0.01078 -0.01069 0.05081 D90 2.29581 -0.00063 0.00000 -0.01138 -0.01136 2.28445 D91 1.59732 -0.00002 0.00000 -0.00614 -0.00606 1.59126 D92 2.71056 0.00023 0.00000 -0.01569 -0.01558 2.69498 D93 2.06916 -0.00064 0.00000 -0.00849 -0.00825 2.06091 D94 0.06067 -0.00005 0.00000 -0.01053 -0.01046 0.05021 D95 -2.15479 0.00058 0.00000 -0.01191 -0.01177 -2.16656 D96 -0.52094 -0.00073 0.00000 -0.12259 -0.12352 -0.64447 D97 0.59230 -0.00047 0.00000 -0.13215 -0.13305 0.45925 D98 -0.04910 -0.00135 0.00000 -0.12494 -0.12572 -0.17482 D99 -2.05759 -0.00076 0.00000 -0.12699 -0.12793 -2.18552 D100 2.01013 -0.00013 0.00000 -0.12837 -0.12924 1.88090 D101 -2.73620 -0.00015 0.00000 -0.01234 -0.01204 -2.74824 D102 -1.62296 0.00010 0.00000 -0.02189 -0.02156 -1.64452 D103 -2.26437 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-0.42984 -0.00088 0.00000 0.00070 0.00076 -0.42908 D122 1.95705 0.00071 0.00000 -0.00323 -0.00330 1.95375 D123 1.53101 0.00007 0.00000 -0.00156 -0.00158 1.52943 D124 2.36915 0.00064 0.00000 -0.00891 -0.00890 2.36025 D125 1.88001 -0.00019 0.00000 -0.00099 -0.00103 1.87898 D126 0.01125 -0.00073 0.00000 -0.00647 -0.00648 0.00477 D127 -2.68919 0.00107 0.00000 -0.00532 -0.00532 -2.69451 D128 -1.20133 0.00073 0.00000 0.00793 0.00789 -1.19344 D129 -1.62737 0.00010 0.00000 0.00961 0.00961 -1.61776 D130 -0.78922 0.00066 0.00000 0.00225 0.00228 -0.78694 D131 -1.27836 -0.00017 0.00000 0.01017 0.01015 -1.26821 D132 3.13606 -0.00071 0.00000 0.00469 0.00471 3.14077 D133 0.43562 0.00110 0.00000 0.00584 0.00586 0.44148 D134 -0.02773 -0.00013 0.00000 0.00360 0.00368 -0.02405 D135 0.42488 0.00120 0.00000 0.00185 0.00192 0.42680 D136 -0.02788 -0.00010 0.00000 0.00344 0.00352 -0.02436 D137 -0.53201 -0.00055 0.00000 0.00234 0.00256 -0.52945 D138 1.84326 0.00040 0.00000 0.00126 0.00135 1.84461 D139 -1.77368 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0.00000 0.00288 0.00274 -1.27269 D158 -1.89046 -0.00040 0.00000 0.00596 0.00590 -1.88456 D159 -1.43785 0.00093 0.00000 0.00421 0.00414 -1.43371 D160 -1.89061 -0.00038 0.00000 0.00580 0.00573 -1.88487 D161 -2.39474 -0.00082 0.00000 0.00470 0.00477 -2.38997 D162 -0.01947 0.00012 0.00000 0.00362 0.00357 -0.01590 D163 2.64678 -0.00146 0.00000 0.00184 0.00180 2.64858 D164 1.73481 0.00115 0.00000 0.00479 0.00478 1.73959 D165 2.18742 0.00248 0.00000 0.00304 0.00302 2.19044 D166 1.73467 0.00118 0.00000 0.00463 0.00462 1.73928 D167 1.23053 0.00073 0.00000 0.00353 0.00366 1.23419 D168 -2.67738 0.00168 0.00000 0.00245 0.00245 -2.67493 D169 -0.01113 0.00010 0.00000 0.00067 0.00068 -0.01045 Item Value Threshold Converged? Maximum Force 0.017520 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.103244 0.001800 NO RMS Displacement 0.014317 0.001200 NO Predicted change in Energy=-1.213355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330536 -1.352830 0.271070 2 6 0 1.296214 1.356545 0.257753 3 6 0 0.874453 0.701533 1.415140 4 6 0 0.903096 -0.695330 1.422545 5 1 0 1.185557 -2.441787 0.178005 6 1 0 1.131008 2.440564 0.144560 7 1 0 0.375081 1.259128 2.221720 8 1 0 0.438516 -1.262463 2.243648 9 6 0 2.387494 -0.751651 -0.591063 10 1 0 2.267674 -1.098161 -1.651113 11 1 0 3.378667 -1.145404 -0.230392 12 6 0 2.421593 0.772706 -0.528351 13 1 0 3.366822 1.066655 0.010484 14 1 0 2.453825 1.210118 -1.557578 15 8 0 -2.145032 0.012834 0.280962 16 6 0 -1.470223 1.142324 -0.224589 17 6 0 -1.472451 -1.138615 -0.177734 18 6 0 -0.296611 0.687910 -1.022792 19 8 0 -1.942807 2.229645 0.066066 20 6 0 -0.306498 -0.720165 -1.004983 21 8 0 -1.944767 -2.211288 0.163445 22 1 0 0.122758 1.319415 -1.810695 23 1 0 0.092963 -1.383636 -1.775703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709625 0.000000 3 C 2.395270 1.395159 0.000000 4 C 1.393164 2.391960 1.397176 0.000000 5 H 1.102500 3.800780 3.392308 2.163048 0.000000 6 H 3.800745 1.102363 2.168969 3.393969 4.882771 7 H 3.397095 2.171437 1.100389 2.176554 4.304697 8 H 2.166779 3.396855 2.175717 1.100765 2.493142 9 C 1.490588 2.521085 2.902738 2.502245 2.211941 10 H 2.153572 3.257773 3.818622 3.386993 2.514356 11 H 2.118804 3.291602 3.519949 3.010518 2.580142 12 C 2.519401 1.491745 2.485129 2.875232 3.515635 13 H 3.173054 2.105373 2.884142 3.341924 4.134628 14 H 3.342818 2.157992 3.404428 3.862205 4.237589 15 O 3.734262 3.694356 3.298175 3.331035 4.138670 16 C 3.783613 2.816330 2.894912 3.423838 4.478962 17 C 2.846761 3.752463 3.381029 2.898382 2.981579 18 C 2.913127 2.150340 2.704643 3.054885 3.665207 19 O 4.857049 3.360105 3.477367 4.300544 5.623297 20 C 2.169898 2.911342 3.045138 2.712310 2.567036 21 O 3.387646 4.821025 4.242554 3.463204 3.138833 22 H 3.596299 2.378414 3.369397 3.888697 4.385329 23 H 2.392032 3.618197 3.891033 3.370293 2.475969 6 7 8 9 10 6 H 0.000000 7 H 2.506354 0.000000 8 H 4.312555 2.522484 0.000000 9 C 3.508581 4.000598 3.477792 0.000000 10 H 4.127836 4.912998 4.306040 1.121665 0.000000 11 H 4.248733 4.562472 3.844355 1.125855 1.804158 12 C 2.213633 3.462326 3.969696 1.526027 2.187334 13 H 2.627636 3.725201 4.357383 2.151087 2.942016 14 H 2.482160 4.313545 4.962303 2.187941 2.317661 15 O 4.079818 3.416249 3.486149 4.678532 4.943602 16 C 2.930546 3.066466 3.939350 4.313169 4.585479 17 C 4.437612 3.862632 3.087106 3.901251 4.020077 18 C 2.544131 3.362189 3.874790 3.076223 3.187538 19 O 3.082042 3.310793 4.754721 5.298250 5.634815 20 C 3.657606 3.846266 3.376794 2.725787 2.680807 21 O 5.576780 4.654243 3.302658 4.633391 4.719781 22 H 2.469122 4.040751 4.817000 3.302400 3.235862 23 H 4.403346 4.800331 4.035997 2.658505 2.196904 11 12 13 14 15 11 H 0.000000 12 C 2.164236 0.000000 13 H 2.225166 1.127035 0.000000 14 H 2.857488 1.118783 1.820154 0.000000 15 O 5.666944 4.699622 5.618205 5.095410 0.000000 16 C 5.361480 3.921112 4.843345 4.144829 1.409502 17 C 4.851409 4.351972 5.321391 4.778720 1.410178 18 C 4.182895 2.764108 3.825160 2.850193 2.360542 19 O 6.308481 4.639395 5.435788 4.796460 2.236364 20 C 3.789626 3.146160 4.209178 3.413318 2.360328 21 O 5.443360 5.333657 6.243499 5.832285 2.236210 22 H 4.378771 2.688482 3.728877 2.347315 3.350381 23 H 3.638763 3.410017 4.462347 3.514087 3.344940 16 17 18 19 20 16 C 0.000000 17 C 2.281422 0.000000 18 C 1.490297 2.330862 0.000000 19 O 1.220689 3.409670 2.504499 0.000000 20 C 2.330694 1.489593 1.408222 3.539213 0.000000 21 O 3.409175 1.220701 3.539622 4.442000 2.504515 22 H 2.254924 3.354574 1.093371 2.935525 2.234574 23 H 3.351116 2.250347 2.238291 4.537871 1.092599 21 22 23 21 O 0.000000 22 H 4.542879 0.000000 23 H 2.932174 2.703442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321036 -1.357270 0.270481 2 6 0 1.281389 1.351881 0.302081 3 6 0 0.834535 0.676677 1.438254 4 6 0 0.865908 -0.720061 1.422753 5 1 0 1.180498 -2.444741 0.155753 6 1 0 1.116568 2.437379 0.203420 7 1 0 0.315620 1.219706 2.242431 8 1 0 0.383783 -1.301784 2.223277 9 6 0 2.396252 -0.739808 -0.556865 10 1 0 2.301519 -1.068544 -1.625083 11 1 0 3.379702 -1.137925 -0.180197 12 6 0 2.425729 0.783326 -0.467682 13 1 0 3.357726 1.069721 0.097620 14 1 0 2.480668 1.238135 -1.488372 15 8 0 -2.156679 0.002144 0.223510 16 6 0 -1.472795 1.141163 -0.247271 17 6 0 -1.471350 -1.140243 -0.238961 18 6 0 -0.280227 0.702300 -1.025836 19 8 0 -1.954189 2.222611 0.050742 20 6 0 -0.287588 -0.705889 -1.032013 21 8 0 -1.949140 -2.219330 0.073130 22 1 0 0.155804 1.347748 -1.793127 23 1 0 0.130840 -1.355555 -1.804428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593743 0.8557029 0.6490590 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 468.4641293790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.509417096268E-01 A.U. after 18 cycles Convg = 0.7975D-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 -0.000202764 -0.000299898 -0.000688513 2 6 0.000995842 0.000543228 0.000843495 3 6 -0.001293057 -0.000368003 -0.000933585 4 6 -0.001049969 0.000296135 -0.000139713 5 1 0.000142758 0.000010355 -0.000256240 6 1 -0.000238445 -0.000088819 0.000019040 7 1 0.000240767 -0.000604130 0.000562879 8 1 0.000136568 0.000694471 0.000545967 9 6 -0.000679688 0.001435723 0.000854543 10 1 0.000156914 0.000298326 -0.000022643 11 1 0.000293872 -0.000700609 -0.000741090 12 6 -0.001409975 -0.003434953 0.003370979 13 1 0.000942554 0.002523215 -0.002678666 14 1 0.000285295 -0.000130544 -0.000371408 15 8 0.000225689 0.000002822 -0.000763067 16 6 0.000837800 -0.000965859 0.000766506 17 6 0.000110945 0.001008648 -0.000178407 18 6 0.001008858 0.000649710 -0.000307337 19 8 0.000025611 -0.000587186 -0.000308635 20 6 0.000532764 -0.000899332 0.001647339 21 8 0.000089217 0.000657139 -0.000253021 22 1 -0.000670550 -0.000309131 -0.000430428 23 1 -0.000481007 0.000268693 -0.000537994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434953 RMS 0.000963230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935389 RMS 0.000211281 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03982 0.00012 0.00429 0.00986 0.01058 Eigenvalues --- 0.01229 0.01437 0.01607 0.01812 0.02507 Eigenvalues --- 0.02538 0.02554 0.02677 0.02784 0.03260 Eigenvalues --- 0.03346 0.03617 0.03734 0.03780 0.03922 Eigenvalues --- 0.04214 0.04967 0.05088 0.05129 0.05856 Eigenvalues --- 0.06092 0.06524 0.06932 0.07526 0.07708 Eigenvalues --- 0.07973 0.08174 0.09654 0.10099 0.12255 Eigenvalues --- 0.12968 0.15201 0.15408 0.20747 0.24033 Eigenvalues --- 0.25000 0.25058 0.25904 0.26044 0.27105 Eigenvalues --- 0.27346 0.28591 0.31040 0.31063 0.31171 Eigenvalues --- 0.31325 0.31405 0.31449 0.31778 0.33529 Eigenvalues --- 0.33798 0.34663 0.36420 0.43101 0.45550 Eigenvalues --- 0.57729 0.94897 1.00241 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35337 -0.33431 -0.21905 -0.20748 -0.17485 R5 R24 R21 R13 R15 1 -0.16466 -0.15866 -0.14982 -0.13268 -0.12866 RFO step: Lambda0=6.890926478D-06 Lambda=-7.38599059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01966914 RMS(Int)= 0.00099475 Iteration 2 RMS(Cart)= 0.00070173 RMS(Int)= 0.00049768 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00049767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 0.00055 0.00000 -0.00012 -0.00013 2.63257 R2 2.08342 0.00009 0.00000 0.00070 0.00080 2.08422 R3 2.81680 0.00022 0.00000 0.00332 0.00337 2.82017 R4 4.10051 -0.00037 0.00000 -0.01809 -0.01834 4.08217 R5 4.52028 -0.00010 0.00000 0.02474 0.02476 4.54504 R6 2.63647 0.00022 0.00000 -0.00558 -0.00522 2.63125 R7 2.08316 -0.00001 0.00000 0.00014 -0.00003 2.08314 R8 2.81899 0.00013 0.00000 0.00072 0.00084 2.81983 R9 4.06355 0.00000 0.00000 0.01888 0.01893 4.08248 R10 4.49455 0.00011 0.00000 0.04949 0.04949 4.54404 R11 2.64028 -0.00065 0.00000 -0.00047 -0.00036 2.63992 R12 2.07943 0.00000 0.00000 -0.00010 -0.00010 2.07933 R13 5.11103 -0.00023 0.00000 -0.01397 -0.01440 5.09664 R14 2.08014 -0.00001 0.00000 0.00027 0.00027 2.08041 R15 5.12552 -0.00015 0.00000 -0.02936 -0.02951 5.09601 R16 4.85099 -0.00017 0.00000 0.00227 0.00214 4.85314 R17 4.80771 0.00002 0.00000 0.03817 0.03888 4.84659 R18 2.11964 -0.00009 0.00000 0.00011 0.00011 2.11975 R19 2.12756 0.00027 0.00000 0.00101 0.00101 2.12856 R20 2.88377 -0.00038 0.00000 -0.00832 -0.00784 2.87593 R21 5.15099 -0.00027 0.00000 -0.00016 -0.00065 5.15034 R22 2.12979 0.00017 0.00000 -0.00052 -0.00052 2.12926 R23 2.11419 0.00030 0.00000 0.00371 0.00371 2.11790 R24 5.22341 -0.00022 0.00000 -0.03686 -0.03677 5.18663 R25 2.66357 -0.00092 0.00000 0.00072 0.00074 2.66431 R26 2.66485 -0.00090 0.00000 -0.00063 -0.00060 2.66425 R27 2.81625 -0.00094 0.00000 -0.00033 -0.00034 2.81591 R28 2.30677 -0.00061 0.00000 0.00105 0.00105 2.30782 R29 2.81492 -0.00090 0.00000 0.00147 0.00147 2.81639 R30 2.30679 -0.00068 0.00000 0.00096 0.00096 2.30775 R31 2.66115 -0.00083 0.00000 0.00158 0.00094 2.66210 R32 2.06617 -0.00013 0.00000 -0.00117 -0.00039 2.06579 R33 2.06471 0.00006 0.00000 0.00062 0.00066 2.06537 A1 2.08929 0.00008 0.00000 0.00113 0.00120 2.09049 A2 2.10048 -0.00003 0.00000 -0.00219 -0.00238 2.09809 A3 2.15863 -0.00005 0.00000 -0.00794 -0.00807 2.15056 A4 2.02950 -0.00002 0.00000 -0.00251 -0.00241 2.02709 A5 1.41721 0.00002 0.00000 0.01527 0.01532 1.43253 A6 1.44764 -0.00004 0.00000 0.00152 0.00162 1.44926 A7 2.09619 0.00002 0.00000 -0.00362 -0.00369 2.09251 A8 2.07313 0.00022 0.00000 0.01694 0.01643 2.08956 A9 2.17121 -0.00022 0.00000 -0.01896 -0.01910 2.15210 A10 2.03065 -0.00012 0.00000 -0.00249 -0.00231 2.02834 A11 1.42236 0.00004 0.00000 0.01160 0.01203 1.43439 A12 1.47847 -0.00016 0.00000 -0.01876 -0.01870 1.45977 A13 2.05735 0.00004 0.00000 0.00382 0.00378 2.06113 A14 2.10292 0.00027 0.00000 0.00561 0.00560 2.10852 A15 2.10834 -0.00027 0.00000 -0.00926 -0.00918 2.09916 A16 1.57941 -0.00004 0.00000 -0.00622 -0.00638 1.57304 A17 2.05643 0.00028 0.00000 0.00162 0.00162 2.05805 A18 2.06434 -0.00004 0.00000 0.00079 0.00063 2.06497 A19 2.09771 0.00030 0.00000 0.00891 0.00897 2.10668 A20 2.10645 -0.00024 0.00000 -0.00935 -0.00924 2.09721 A21 1.56606 0.00001 0.00000 0.00687 0.00681 1.57288 A22 2.06540 0.00026 0.00000 -0.00511 -0.00506 2.06034 A23 1.92439 -0.00004 0.00000 -0.00140 -0.00144 1.92295 A24 1.87331 0.00001 0.00000 0.00108 0.00123 1.87454 A25 1.97681 0.00010 0.00000 0.00488 0.00460 1.98141 A26 1.86373 -0.00002 0.00000 -0.00116 -0.00141 1.86231 A27 1.92817 -0.00005 0.00000 -0.00914 -0.00884 1.91932 A28 1.32274 -0.00001 0.00000 0.01969 0.01975 1.34249 A29 1.89285 -0.00001 0.00000 0.00590 0.00596 1.89881 A30 2.74606 -0.00005 0.00000 0.00602 0.00548 2.75154 A31 1.58758 0.00008 0.00000 -0.01944 -0.01928 1.56831 A32 1.97768 -0.00012 0.00000 0.00454 0.00336 1.98104 A33 1.85322 0.00028 0.00000 0.01041 0.01200 1.86522 A34 1.93211 0.00019 0.00000 -0.00562 -0.00535 1.92676 A35 1.87436 0.00013 0.00000 0.01651 0.01340 1.88775 A36 1.93198 -0.00011 0.00000 -0.01050 -0.00990 1.92208 A37 1.51079 -0.00017 0.00000 0.02156 0.02108 1.53187 A38 1.88988 -0.00036 0.00000 -0.01465 -0.01303 1.87685 A39 2.73452 0.00033 0.00000 0.02445 0.02093 2.75544 A40 1.44624 0.00008 0.00000 -0.05209 -0.05156 1.39468 A41 1.88526 -0.00027 0.00000 0.00022 0.00013 1.88539 A42 1.90158 0.00026 0.00000 0.00027 0.00013 1.90172 A43 2.02978 -0.00023 0.00000 -0.00058 -0.00058 2.02920 A44 2.35182 -0.00003 0.00000 0.00030 0.00031 2.35213 A45 1.90137 0.00021 0.00000 0.00038 0.00027 1.90164 A46 2.02869 -0.00024 0.00000 0.00037 0.00037 2.02906 A47 2.35311 0.00004 0.00000 -0.00080 -0.00080 2.35232 A48 1.74118 -0.00005 0.00000 0.00827 0.00834 1.74952 A49 1.88450 0.00014 0.00000 -0.00426 -0.00408 1.88042 A50 0.84994 0.00007 0.00000 -0.00352 -0.00356 0.84638 A51 0.94322 0.00018 0.00000 0.00932 0.00930 0.95252 A52 1.42696 -0.00015 0.00000 0.00231 0.00234 1.42930 A53 1.56747 0.00008 0.00000 0.00064 0.00082 1.56829 A54 2.07210 0.00018 0.00000 0.01862 0.01852 2.09062 A55 0.85657 0.00001 0.00000 0.00071 0.00057 0.85714 A56 1.55688 0.00000 0.00000 0.01207 0.01211 1.56900 A57 2.32810 0.00014 0.00000 -0.00862 -0.00860 2.31950 A58 1.28442 0.00008 0.00000 0.01620 0.01624 1.30067 A59 2.30401 0.00002 0.00000 0.01471 0.01465 2.31867 A60 1.60612 0.00016 0.00000 -0.00884 -0.00869 1.59743 A61 1.30155 -0.00002 0.00000 0.01419 0.01411 1.31566 A62 1.86772 -0.00013 0.00000 0.00032 0.00039 1.86811 A63 2.10819 0.00009 0.00000 -0.00479 -0.00510 2.10310 A64 2.20102 -0.00005 0.00000 -0.00677 -0.00683 2.19418 A65 1.75384 0.00011 0.00000 0.00275 0.00271 1.75655 A66 1.86886 0.00003 0.00000 0.00594 0.00582 1.87469 A67 0.84260 0.00017 0.00000 0.00322 0.00327 0.84587 A68 0.95628 0.00018 0.00000 0.00292 0.00293 0.95920 A69 1.42488 -0.00002 0.00000 0.00486 0.00488 1.42976 A70 1.56983 -0.00004 0.00000 -0.00078 -0.00091 1.56892 A71 2.06445 0.00026 0.00000 0.02630 0.02651 2.09096 A72 0.86034 0.00009 0.00000 -0.00008 0.00004 0.86037 A73 1.58142 0.00015 0.00000 -0.00091 -0.00093 1.58049 A74 2.30817 0.00006 0.00000 0.00519 0.00506 2.31323 A75 1.27167 0.00006 0.00000 0.02476 0.02491 1.29659 A76 2.32681 0.00019 0.00000 0.00392 0.00391 2.33072 A77 1.57733 -0.00007 0.00000 0.00826 0.00800 1.58533 A78 1.30649 0.00008 0.00000 0.01270 0.01306 1.31955 A79 1.86858 -0.00007 0.00000 -0.00076 -0.00067 1.86791 A80 2.10288 0.00006 0.00000 -0.00244 -0.00281 2.10007 A81 2.20892 -0.00010 0.00000 -0.01219 -0.01248 2.19644 D1 -2.94100 -0.00004 0.00000 -0.02114 -0.02121 -2.96221 D2 0.01859 0.00008 0.00000 -0.01997 -0.02002 -0.00144 D3 0.59089 -0.00010 0.00000 -0.01016 -0.01032 0.58057 D4 -2.73271 0.00002 0.00000 -0.00900 -0.00913 -2.74184 D5 -1.20082 0.00001 0.00000 -0.00459 -0.00467 -1.20548 D6 1.75877 0.00013 0.00000 -0.00342 -0.00348 1.75529 D7 -2.66451 0.00015 0.00000 -0.02294 -0.02296 -2.68747 D8 1.59491 0.00018 0.00000 -0.02142 -0.02122 1.57369 D9 -0.49382 0.00012 0.00000 -0.03244 -0.03231 -0.52613 D10 0.85454 0.00006 0.00000 -0.01311 -0.01323 0.84131 D11 -1.16923 0.00010 0.00000 -0.01159 -0.01148 -1.18071 D12 3.02523 0.00004 0.00000 -0.02262 -0.02258 3.00265 D13 -0.48104 0.00005 0.00000 -0.03198 -0.03213 -0.51318 D14 -2.50481 0.00009 0.00000 -0.03047 -0.03039 -2.53520 D15 1.68965 0.00003 0.00000 -0.04149 -0.04149 1.64816 D16 2.96061 -0.00011 0.00000 0.00203 0.00243 2.96304 D17 0.00017 -0.00031 0.00000 0.00198 0.00216 0.00233 D18 -0.62323 0.00018 0.00000 0.02868 0.02917 -0.59406 D19 2.69951 -0.00002 0.00000 0.02864 0.02889 2.72841 D20 1.19886 -0.00003 0.00000 0.00230 0.00221 1.20107 D21 -1.76158 -0.00023 0.00000 0.00225 0.00194 -1.75964 D22 0.66744 -0.00016 0.00000 -0.06972 -0.07009 0.59735 D23 -1.38583 -0.00043 0.00000 -0.09905 -0.09632 -1.48215 D24 2.84987 -0.00026 0.00000 -0.08467 -0.08488 2.76499 D25 -2.90009 0.00015 0.00000 -0.04458 -0.04488 -2.94497 D26 1.32983 -0.00012 0.00000 -0.07391 -0.07111 1.25872 D27 -0.71766 0.00005 0.00000 -0.05953 -0.05967 -0.77733 D28 -1.54250 0.00013 0.00000 -0.04081 -0.04059 -1.58309 D29 2.68742 -0.00013 0.00000 -0.07013 -0.06682 2.62059 D30 0.63993 0.00003 0.00000 -0.05576 -0.05538 0.58455 D31 -0.01649 -0.00011 0.00000 0.00949 0.00931 -0.00718 D32 -2.97513 -0.00029 0.00000 0.00633 0.00616 -2.96897 D33 -0.82293 -0.00006 0.00000 0.00133 0.00123 -0.82171 D34 2.94336 0.00015 0.00000 0.01116 0.01118 2.95454 D35 -0.01528 -0.00003 0.00000 0.00800 0.00803 -0.00725 D36 2.13691 0.00021 0.00000 0.00300 0.00310 2.14001 D37 0.79191 -0.00006 0.00000 0.01734 0.01730 0.80921 D38 -2.16673 -0.00023 0.00000 0.01419 0.01415 -2.15258 D39 -0.01453 0.00000 0.00000 0.00919 0.00921 -0.00532 D40 -2.70422 -0.00001 0.00000 -0.00266 -0.00247 -2.70669 D41 -1.58886 -0.00013 0.00000 -0.00615 -0.00622 -1.59508 D42 1.89941 -0.00012 0.00000 -0.01777 -0.01766 1.88175 D43 0.02799 0.00001 0.00000 -0.01788 -0.01781 0.01018 D44 -2.27727 -0.00007 0.00000 -0.01908 -0.01918 -2.29646 D45 1.38508 0.00024 0.00000 0.01186 0.01203 1.39712 D46 2.50044 0.00012 0.00000 0.00837 0.00828 2.50872 D47 -0.29447 0.00012 0.00000 -0.00324 -0.00316 -0.29763 D48 -2.16589 0.00025 0.00000 -0.00336 -0.00332 -2.16921 D49 1.81203 0.00017 0.00000 -0.00456 -0.00468 1.80735 D50 2.72232 -0.00010 0.00000 -0.01023 -0.01032 2.71201 D51 1.60738 -0.00005 0.00000 -0.00711 -0.00735 1.60004 D52 -1.84412 0.00007 0.00000 -0.01687 -0.01696 -1.86108 D53 0.02791 0.00001 0.00000 -0.01775 -0.01773 0.01018 D54 2.34094 -0.00002 0.00000 -0.02046 -0.02061 2.32032 D55 -1.37458 -0.00028 0.00000 -0.01883 -0.01880 -1.39338 D56 -2.48952 -0.00023 0.00000 -0.01570 -0.01583 -2.50535 D57 0.34216 -0.00011 0.00000 -0.02546 -0.02544 0.31672 D58 2.21419 -0.00017 0.00000 -0.02634 -0.02621 2.18798 D59 -1.75597 -0.00021 0.00000 -0.02905 -0.02909 -1.78506 D60 -0.11441 0.00007 0.00000 0.06832 0.06825 -0.04616 D61 1.92650 0.00042 0.00000 0.09432 0.09389 2.02039 D62 -2.29691 0.00001 0.00000 0.08064 0.08058 -2.21633 D63 -0.88249 0.00004 0.00000 0.03432 0.03455 -0.84793 D64 2.05423 0.00005 0.00000 0.06303 0.06292 2.11715 D65 -2.18805 0.00040 0.00000 0.08902 0.08856 -2.09948 D66 -0.12827 -0.00001 0.00000 0.07535 0.07525 -0.05302 D67 1.28615 0.00002 0.00000 0.02903 0.02923 1.31538 D68 -2.19192 0.00000 0.00000 0.05995 0.05972 -2.13220 D69 -0.15101 0.00035 0.00000 0.08594 0.08536 -0.06565 D70 1.90877 -0.00007 0.00000 0.07227 0.07205 1.98081 D71 -2.96000 -0.00004 0.00000 0.02595 0.02602 -2.93397 D72 0.74216 0.00003 0.00000 0.04862 0.04833 0.79049 D73 2.78307 0.00038 0.00000 0.07462 0.07397 2.85704 D74 -1.44035 -0.00003 0.00000 0.06094 0.06066 -1.37968 D75 -0.02592 0.00000 0.00000 0.01463 0.01464 -0.01128 D76 2.83351 0.00009 0.00000 -0.01639 -0.01631 2.81720 D77 1.74906 -0.00001 0.00000 -0.01905 -0.01898 1.73007 D78 2.40588 0.00019 0.00000 -0.03228 -0.03210 2.37378 D79 -1.88468 0.00009 0.00000 -0.02314 -0.02299 -1.90767 D80 0.34897 -0.00001 0.00000 -0.04138 -0.04117 0.30780 D81 1.09542 0.00017 0.00000 -0.06123 -0.06141 1.03401 D82 0.01097 0.00008 0.00000 -0.06390 -0.06408 -0.05312 D83 0.66779 0.00027 0.00000 -0.07713 -0.07720 0.59059 D84 2.66042 0.00018 0.00000 -0.06798 -0.06809 2.59233 D85 -1.38912 0.00008 0.00000 -0.08623 -0.08627 -1.47539 D86 -1.51420 0.00001 0.00000 -0.02225 -0.02215 -1.53635 D87 -2.59865 -0.00008 0.00000 -0.02492 -0.02483 -2.62347 D88 -1.94182 0.00011 0.00000 -0.03815 -0.03794 -1.97976 D89 0.05081 0.00002 0.00000 -0.02900 -0.02884 0.02197 D90 2.28445 -0.00009 0.00000 -0.04725 -0.04701 2.23744 D91 1.59126 0.00000 0.00000 -0.02063 -0.02065 1.57061 D92 2.69498 -0.00001 0.00000 -0.03138 -0.03137 2.66361 D93 2.06091 0.00001 0.00000 -0.03005 -0.02993 2.03097 D94 0.05021 0.00002 0.00000 -0.02838 -0.02838 0.02184 D95 -2.16656 0.00011 0.00000 -0.02176 -0.02164 -2.18820 D96 -0.64447 -0.00048 0.00000 -0.17641 -0.17754 -0.82201 D97 0.45925 -0.00049 0.00000 -0.18716 -0.18826 0.27099 D98 -0.17482 -0.00048 0.00000 -0.18583 -0.18682 -0.36165 D99 -2.18552 -0.00047 0.00000 -0.18416 -0.18527 -2.37078 D100 1.88090 -0.00037 0.00000 -0.17755 -0.17853 1.70237 D101 -2.74824 -0.00009 0.00000 -0.02878 -0.02880 -2.77704 D102 -1.64452 -0.00011 0.00000 -0.03953 -0.03952 -1.68405 D103 -2.27860 -0.00009 0.00000 -0.03820 -0.03808 -2.31668 D104 1.99390 -0.00008 0.00000 -0.03653 -0.03652 1.95737 D105 -0.22288 0.00002 0.00000 -0.02991 -0.02979 -0.25266 D106 -0.01906 0.00007 0.00000 0.01718 0.01714 -0.00192 D107 3.12218 -0.00013 0.00000 0.00245 0.00240 3.12458 D108 0.00914 -0.00002 0.00000 -0.01006 -0.01008 -0.00094 D109 -3.12803 0.00001 0.00000 0.00213 0.00212 -3.12591 D110 -1.93859 -0.00020 0.00000 -0.01679 -0.01695 -1.95554 D111 -1.50085 -0.00016 0.00000 -0.01936 -0.01946 -1.52031 D112 -2.34420 -0.00021 0.00000 -0.01385 -0.01387 -2.35807 D113 -1.88003 -0.00022 0.00000 -0.01453 -0.01465 -1.89468 D114 0.02210 -0.00010 0.00000 -0.01801 -0.01792 0.00418 D115 2.71207 -0.00029 0.00000 -0.04186 -0.04176 2.67032 D116 1.20344 0.00005 0.00000 0.00180 0.00167 1.20511 D117 1.64118 0.00009 0.00000 -0.00077 -0.00084 1.64034 D118 0.79783 0.00004 0.00000 0.00474 0.00475 0.80258 D119 1.26201 0.00003 0.00000 0.00406 0.00397 1.26597 D120 -3.11905 0.00015 0.00000 0.00058 0.00070 -3.11836 D121 -0.42908 -0.00004 0.00000 -0.02327 -0.02314 -0.45222 D122 1.95375 0.00000 0.00000 0.00609 0.00605 1.95980 D123 1.52943 -0.00009 0.00000 -0.00045 -0.00053 1.52890 D124 2.36025 0.00006 0.00000 0.00375 0.00371 2.36395 D125 1.87898 -0.00012 0.00000 0.01275 0.01260 1.89158 D126 0.00477 -0.00005 0.00000 -0.00128 -0.00120 0.00357 D127 -2.69451 0.00021 0.00000 0.03282 0.03293 -2.66158 D128 -1.19344 -0.00004 0.00000 -0.00933 -0.00935 -1.20279 D129 -1.61776 -0.00013 0.00000 -0.01587 -0.01593 -1.63369 D130 -0.78694 0.00002 0.00000 -0.01167 -0.01170 -0.79864 D131 -1.26821 -0.00016 0.00000 -0.00267 -0.00280 -1.27101 D132 3.14077 -0.00009 0.00000 -0.01670 -0.01661 3.12416 D133 0.44148 0.00017 0.00000 0.01740 0.01753 0.45901 D134 -0.02405 -0.00006 0.00000 0.01389 0.01401 -0.01004 D135 0.42680 0.00007 0.00000 0.01425 0.01435 0.44115 D136 -0.02436 -0.00014 0.00000 0.01816 0.01825 -0.00611 D137 -0.52945 -0.00011 0.00000 0.01138 0.01151 -0.51794 D138 1.84461 0.00004 0.00000 0.01913 0.01921 1.86382 D139 -1.77409 -0.00018 0.00000 -0.01415 -0.01390 -1.78799 D140 -0.46527 -0.00014 0.00000 0.00877 0.00880 -0.45646 D141 -0.01442 0.00000 0.00000 0.00913 0.00914 -0.00527 D142 -0.46558 -0.00021 0.00000 0.01305 0.01304 -0.45253 D143 -0.97067 -0.00018 0.00000 0.00626 0.00630 -0.96437 D144 1.40339 -0.00003 0.00000 0.01402 0.01400 1.41740 D145 -2.21531 -0.00025 0.00000 -0.01927 -0.01910 -2.23441 D146 -0.04118 -0.00007 0.00000 0.01953 0.01954 -0.02164 D147 0.40967 0.00007 0.00000 0.01989 0.01988 0.42955 D148 -0.04149 -0.00014 0.00000 0.02381 0.02378 -0.01771 D149 -0.54658 -0.00011 0.00000 0.01703 0.01704 -0.52954 D150 1.82748 0.00004 0.00000 0.02478 0.02474 1.85222 D151 -1.79122 -0.00018 0.00000 -0.00851 -0.00837 -1.79959 D152 0.47735 0.00004 0.00000 0.01840 0.01837 0.49572 D153 0.92820 0.00017 0.00000 0.01875 0.01871 0.94691 D154 0.47704 -0.00003 0.00000 0.02267 0.02261 0.49965 D155 -0.02805 -0.00001 0.00000 0.01589 0.01587 -0.01219 D156 2.34601 0.00014 0.00000 0.02364 0.02357 2.36958 D157 -1.27269 -0.00008 0.00000 -0.00964 -0.00954 -1.28223 D158 -1.88456 -0.00001 0.00000 0.00617 0.00612 -1.87845 D159 -1.43371 0.00012 0.00000 0.00653 0.00646 -1.42725 D160 -1.88487 -0.00008 0.00000 0.01045 0.01036 -1.87452 D161 -2.38997 -0.00006 0.00000 0.00367 0.00362 -2.38635 D162 -0.01590 0.00009 0.00000 0.01142 0.01132 -0.00459 D163 2.64858 -0.00013 0.00000 -0.02187 -0.02179 2.62679 D164 1.73959 0.00014 0.00000 0.03084 0.03081 1.77040 D165 2.19044 0.00028 0.00000 0.03119 0.03115 2.22159 D166 1.73928 0.00007 0.00000 0.03511 0.03505 1.77433 D167 1.23419 0.00010 0.00000 0.02833 0.02831 1.26250 D168 -2.67493 0.00025 0.00000 0.03608 0.03601 -2.63892 D169 -0.01045 0.00003 0.00000 0.00280 0.00290 -0.00755 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.171049 0.001800 NO RMS Displacement 0.019936 0.001200 NO Predicted change in Energy=-5.020553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325815 -1.354858 0.277087 2 6 0 1.316107 1.358585 0.274325 3 6 0 0.878780 0.701600 1.421444 4 6 0 0.888367 -0.695353 1.423565 5 1 0 1.185988 -2.445025 0.185301 6 1 0 1.165280 2.445826 0.172679 7 1 0 0.380048 1.254125 2.231825 8 1 0 0.402318 -1.250592 2.240547 9 6 0 2.397480 -0.755619 -0.571217 10 1 0 2.303049 -1.119361 -1.628119 11 1 0 3.384929 -1.135803 -0.185014 12 6 0 2.413649 0.765942 -0.544701 13 1 0 3.384669 1.098784 -0.080031 14 1 0 2.383240 1.170206 -1.589554 15 8 0 -2.152204 0.003713 0.267252 16 6 0 -1.467675 1.139978 -0.210369 17 6 0 -1.469270 -1.141525 -0.190719 18 6 0 -0.290554 0.695930 -1.008898 19 8 0 -1.946600 2.223617 0.085938 20 6 0 -0.293645 -0.712762 -1.000212 21 8 0 -1.948994 -2.219129 0.125480 22 1 0 0.109853 1.328328 -1.805616 23 1 0 0.097243 -1.358559 -1.790584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713461 0.000000 3 C 2.395498 1.392396 0.000000 4 C 1.393097 2.392148 1.396987 0.000000 5 H 1.102924 3.806876 3.394654 2.164078 0.000000 6 H 3.805505 1.102349 2.164214 3.392403 4.890911 7 H 3.394446 2.172309 1.100334 2.170745 4.303663 8 H 2.172301 3.392469 2.170023 1.100906 2.502968 9 C 1.492372 2.520748 2.898385 2.502042 2.212267 10 H 2.154125 3.276211 3.826784 3.390263 2.508725 11 H 2.121668 3.273070 3.498220 3.002391 2.585835 12 C 2.521212 1.492189 2.495133 2.887203 3.514309 13 H 3.222852 2.114714 2.948163 3.422171 4.178898 14 H 3.313373 2.155993 3.398397 3.846276 4.201597 15 O 3.733956 3.723561 3.317540 3.327285 4.140840 16 C 3.776957 2.834107 2.891512 3.404278 4.477804 17 C 2.841980 3.771622 3.392568 2.891960 2.981761 18 C 2.910693 2.160355 2.697024 3.040131 3.670407 19 O 4.852909 3.380685 3.476045 4.283301 5.623096 20 C 2.160192 2.916543 3.039641 2.696693 2.568169 21 O 3.390328 4.845933 4.266905 3.472396 3.143679 22 H 3.607728 2.404604 3.376086 3.889599 4.400001 23 H 2.405133 3.623858 3.895148 3.375867 2.503976 6 7 8 9 10 6 H 0.000000 7 H 2.505359 0.000000 8 H 4.303684 2.504832 0.000000 9 C 3.510121 3.995767 3.483058 0.000000 10 H 4.153065 4.922452 4.312374 1.121724 0.000000 11 H 4.228812 4.536759 3.846102 1.126387 1.803687 12 C 2.212480 3.476054 3.983651 1.521879 2.177245 13 H 2.608461 3.794280 4.449615 2.157457 2.913185 14 H 2.493210 4.315410 4.945098 2.178535 2.291296 15 O 4.120505 3.440259 3.463056 4.688203 4.970211 16 C 2.963852 3.064543 3.901113 4.320061 4.618764 17 C 4.465646 3.876575 3.070145 3.904543 4.036953 18 C 2.564705 3.356125 3.850703 3.086112 3.225754 19 O 3.121010 3.310293 4.714858 5.308365 5.672126 20 C 3.671623 3.842990 3.357997 2.725441 2.702297 21 O 5.609165 4.682373 3.307603 4.638867 4.729108 22 H 2.505271 4.047153 4.807058 3.331639 3.291321 23 H 4.412306 4.804776 4.044100 2.672355 2.224677 11 12 13 14 15 11 H 0.000000 12 C 2.165501 0.000000 13 H 2.237052 1.126758 0.000000 14 H 2.879894 1.120746 1.812904 0.000000 15 O 5.671233 4.699710 5.654799 5.037726 0.000000 16 C 5.359813 3.913612 4.854270 4.090552 1.409893 17 C 4.854206 4.340598 5.347145 4.705600 1.409860 18 C 4.188461 2.744648 3.812132 2.776918 2.360819 19 O 6.307482 4.640506 5.451168 4.760721 2.236767 20 C 3.791494 3.118252 4.202194 3.325448 2.360941 21 O 5.451673 5.328456 6.284803 5.761699 2.236608 22 H 4.407314 2.685826 3.708741 2.289099 3.341899 23 H 3.665563 3.381045 4.446537 3.414798 3.339234 16 17 18 19 20 16 C 0.000000 17 C 2.281587 0.000000 18 C 1.490115 2.331314 0.000000 19 O 1.221246 3.410068 2.504992 0.000000 20 C 2.331275 1.490372 1.408722 3.540382 0.000000 21 O 3.409994 1.221207 3.540452 4.442923 2.505295 22 H 2.251418 3.346893 1.093166 2.934028 2.231039 23 H 3.344957 2.249586 2.232116 4.531073 1.092948 21 22 23 21 O 0.000000 22 H 4.533479 0.000000 23 H 2.932400 2.686958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311088 -1.359517 0.288192 2 6 0 1.306118 1.353909 0.301065 3 6 0 0.843730 0.691091 1.434924 4 6 0 0.850862 -0.705866 1.429091 5 1 0 1.171335 -2.448874 0.187137 6 1 0 1.159328 2.441998 0.202632 7 1 0 0.329088 1.239827 2.237898 8 1 0 0.346852 -1.264936 2.232464 9 6 0 2.401317 -0.757348 -0.533981 10 1 0 2.328415 -1.114780 -1.594732 11 1 0 3.379804 -1.141587 -0.129417 12 6 0 2.419550 0.764002 -0.498251 13 1 0 3.381197 1.092351 -0.011421 14 1 0 2.411728 1.174373 -1.541134 15 8 0 -2.163615 0.005504 0.213481 16 6 0 -1.467275 1.143255 -0.243065 17 6 0 -1.473214 -1.138316 -0.236770 18 6 0 -0.274454 0.701674 -1.019356 19 8 0 -1.950432 2.226040 0.049471 20 6 0 -0.280156 -0.707037 -1.018959 21 8 0 -1.961312 -2.216848 0.063022 22 1 0 0.143641 1.337941 -1.803813 23 1 0 0.126087 -1.348959 -1.804732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597298 0.8545225 0.6480718 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 468.3640326601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.513336872940E-01 A.U. after 14 cycles Convg = 0.9963D-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 0.000235587 -0.000017549 -0.001399064 2 6 0.000549989 0.000800907 -0.001978980 3 6 -0.000896802 -0.001290314 0.000457626 4 6 -0.000564735 0.000218180 0.000429243 5 1 -0.000203399 0.000408749 -0.000398290 6 1 -0.000284414 -0.000036682 -0.000405104 7 1 0.000391625 0.000240931 0.000387579 8 1 0.000521669 -0.000177471 0.000084123 9 6 -0.001078288 -0.001202246 0.001409040 10 1 0.000009376 -0.000464202 -0.000093442 11 1 -0.000156292 -0.000457742 -0.000453220 12 6 -0.000967751 -0.000130528 0.002872492 13 1 0.000172515 0.001566479 -0.001560033 14 1 0.000193294 0.000444676 0.000051898 15 8 0.001063390 0.000044098 0.000177737 16 6 -0.000486689 -0.000022404 -0.000385047 17 6 -0.000698202 0.000089837 -0.000681285 18 6 0.000183706 0.001189766 0.000148555 19 8 0.000775578 -0.001739647 -0.000133158 20 6 -0.000257944 -0.001121003 0.000849115 21 8 0.000804556 0.001704538 -0.000127159 22 1 0.000338094 0.000322672 0.000457847 23 1 0.000355136 -0.000371045 0.000289527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872492 RMS 0.000807762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001939446 RMS 0.000283532 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04085 -0.00362 0.00163 0.00875 0.00989 Eigenvalues --- 0.01058 0.01396 0.01621 0.01812 0.02263 Eigenvalues --- 0.02515 0.02563 0.02684 0.02788 0.03270 Eigenvalues --- 0.03276 0.03580 0.03745 0.03762 0.03930 Eigenvalues --- 0.04247 0.04948 0.05080 0.05098 0.05809 Eigenvalues --- 0.06017 0.06476 0.06828 0.07547 0.07933 Eigenvalues --- 0.08195 0.08291 0.09711 0.10171 0.12328 Eigenvalues --- 0.12998 0.15167 0.15426 0.20817 0.24127 Eigenvalues --- 0.24994 0.25048 0.25905 0.26032 0.27208 Eigenvalues --- 0.27278 0.28637 0.31032 0.31041 0.31191 Eigenvalues --- 0.31324 0.31420 0.31479 0.31793 0.33532 Eigenvalues --- 0.33800 0.34730 0.36487 0.43103 0.47047 Eigenvalues --- 0.58178 0.94897 1.01465 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R24 1 -0.35708 -0.32590 -0.19776 -0.18362 -0.17363 R10 R21 R5 R13 D3 1 -0.17325 -0.16594 -0.14922 -0.14103 0.12215 RFO step: Lambda0=1.973110221D-05 Lambda=-3.62359127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02079821 RMS(Int)= 0.00866854 Iteration 2 RMS(Cart)= 0.00285199 RMS(Int)= 0.00081505 Iteration 3 RMS(Cart)= 0.00004776 RMS(Int)= 0.00081339 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00081339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 0.00037 0.00000 0.01289 0.01334 2.64591 R2 2.08422 -0.00025 0.00000 0.00017 -0.00016 2.08407 R3 2.82017 -0.00079 0.00000 -0.00546 -0.00517 2.81501 R4 4.08217 -0.00021 0.00000 -0.05149 -0.05123 4.03094 R5 4.54504 -0.00031 0.00000 -0.05612 -0.05605 4.48900 R6 2.63125 0.00105 0.00000 0.01719 0.01703 2.64828 R7 2.08314 -0.00004 0.00000 0.00195 0.00229 2.08542 R8 2.81983 -0.00078 0.00000 -0.01303 -0.01307 2.80675 R9 4.08248 -0.00021 0.00000 -0.00386 -0.00420 4.07828 R10 4.54404 -0.00045 0.00000 -0.01853 -0.01870 4.52534 R11 2.63992 0.00007 0.00000 -0.01693 -0.01678 2.62315 R12 2.07933 0.00023 0.00000 -0.00084 -0.00084 2.07849 R13 5.09664 0.00006 0.00000 0.01688 0.01652 5.11316 R14 2.08041 -0.00008 0.00000 -0.00275 -0.00275 2.07766 R15 5.09601 0.00000 0.00000 -0.01345 -0.01394 5.08207 R16 4.85314 -0.00029 0.00000 -0.08948 -0.08848 4.76466 R17 4.84659 -0.00012 0.00000 -0.06222 -0.06274 4.78385 R18 2.11975 0.00024 0.00000 -0.00790 -0.00790 2.11185 R19 2.12856 -0.00014 0.00000 -0.00084 -0.00084 2.12773 R20 2.87593 0.00194 0.00000 0.01182 0.01257 2.88850 R21 5.15034 -0.00050 0.00000 0.02979 0.02997 5.18031 R22 2.12926 -0.00003 0.00000 -0.00122 -0.00122 2.12804 R23 2.11790 0.00011 0.00000 -0.00270 -0.00270 2.11520 R24 5.18663 -0.00035 0.00000 0.00470 0.00430 5.19093 R25 2.66431 -0.00096 0.00000 0.00452 0.00439 2.66871 R26 2.66425 -0.00093 0.00000 0.00438 0.00435 2.66860 R27 2.81591 -0.00114 0.00000 -0.00218 -0.00222 2.81369 R28 2.30782 -0.00188 0.00000 0.00332 0.00332 2.31114 R29 2.81639 -0.00116 0.00000 -0.00140 -0.00130 2.81509 R30 2.30775 -0.00185 0.00000 0.00319 0.00319 2.31094 R31 2.66210 0.00024 0.00000 0.02205 0.02127 2.68337 R32 2.06579 0.00024 0.00000 -0.00027 -0.00025 2.06554 R33 2.06537 0.00025 0.00000 0.00143 0.00249 2.06786 A1 2.09049 -0.00003 0.00000 0.00354 0.00344 2.09393 A2 2.09809 -0.00002 0.00000 -0.01645 -0.01700 2.08109 A3 2.15056 0.00007 0.00000 0.01829 0.01808 2.16864 A4 2.02709 0.00002 0.00000 0.00481 0.00515 2.03224 A5 1.43253 -0.00006 0.00000 -0.02183 -0.02125 1.41128 A6 1.44926 0.00006 0.00000 0.02573 0.02582 1.47507 A7 2.09251 0.00014 0.00000 0.00502 0.00501 2.09752 A8 2.08956 -0.00024 0.00000 -0.00993 -0.01023 2.07933 A9 2.15210 -0.00008 0.00000 0.00709 0.00707 2.15918 A10 2.02834 0.00010 0.00000 0.01379 0.01389 2.04223 A11 1.43439 -0.00002 0.00000 -0.02866 -0.02852 1.40587 A12 1.45977 0.00014 0.00000 0.00452 0.00458 1.46436 A13 2.06113 0.00015 0.00000 0.00011 -0.00003 2.06110 A14 2.10852 -0.00004 0.00000 -0.01012 -0.00998 2.09854 A15 2.09916 -0.00011 0.00000 0.01413 0.01383 2.11299 A16 1.57304 0.00005 0.00000 -0.00660 -0.00662 1.56642 A17 2.05805 0.00014 0.00000 0.02978 0.02969 2.08774 A18 2.06497 0.00002 0.00000 -0.00091 -0.00080 2.06417 A19 2.10668 0.00005 0.00000 -0.00567 -0.00547 2.10120 A20 2.09721 -0.00006 0.00000 0.01309 0.01208 2.10928 A21 1.57288 -0.00002 0.00000 0.01428 0.01414 1.58702 A22 2.06034 0.00014 0.00000 0.02643 0.02615 2.08649 A23 1.92295 -0.00008 0.00000 0.00590 0.00605 1.92899 A24 1.87454 -0.00014 0.00000 -0.02402 -0.02180 1.85274 A25 1.98141 0.00003 0.00000 -0.00411 -0.00515 1.97626 A26 1.86231 -0.00006 0.00000 0.02095 0.02367 1.88598 A27 1.91932 0.00007 0.00000 0.03336 0.03360 1.95292 A28 1.34249 0.00001 0.00000 0.06755 0.06797 1.41045 A29 1.89881 0.00017 0.00000 -0.03261 -0.03823 1.86058 A30 2.75154 -0.00009 0.00000 -0.01494 -0.02256 2.72898 A31 1.56831 -0.00008 0.00000 -0.00883 -0.00952 1.55879 A32 1.98104 -0.00010 0.00000 0.00159 0.00193 1.98297 A33 1.86522 0.00000 0.00000 0.01065 0.01045 1.87567 A34 1.92676 -0.00009 0.00000 -0.00549 -0.00585 1.92091 A35 1.88775 0.00029 0.00000 -0.02306 -0.02320 1.86455 A36 1.92208 0.00012 0.00000 0.03107 0.03108 1.95316 A37 1.53187 -0.00025 0.00000 0.01095 0.01134 1.54321 A38 1.87685 -0.00022 0.00000 -0.01728 -0.01706 1.85979 A39 2.75544 0.00000 0.00000 0.00889 0.00861 2.76405 A40 1.39468 0.00011 0.00000 0.01404 0.01389 1.40857 A41 1.88539 -0.00002 0.00000 0.00305 0.00293 1.88832 A42 1.90172 0.00024 0.00000 0.00032 0.00021 1.90193 A43 2.02920 -0.00032 0.00000 -0.00175 -0.00174 2.02746 A44 2.35213 0.00008 0.00000 0.00122 0.00123 2.35336 A45 1.90164 0.00021 0.00000 0.00002 0.00000 1.90165 A46 2.02906 -0.00028 0.00000 -0.00145 -0.00167 2.02739 A47 2.35232 0.00008 0.00000 0.00089 0.00068 2.35300 A48 1.74952 0.00003 0.00000 0.00009 0.00000 1.74953 A49 1.88042 0.00018 0.00000 -0.00264 -0.00277 1.87765 A50 0.84638 0.00024 0.00000 0.00828 0.00830 0.85469 A51 0.95252 0.00001 0.00000 -0.00437 -0.00443 0.94809 A52 1.42930 -0.00011 0.00000 -0.00045 -0.00048 1.42882 A53 1.56829 -0.00007 0.00000 -0.00484 -0.00493 1.56336 A54 2.09062 0.00005 0.00000 -0.00592 -0.00588 2.08474 A55 0.85714 -0.00009 0.00000 0.00586 0.00594 0.86308 A56 1.56900 0.00006 0.00000 -0.00456 -0.00461 1.56439 A57 2.31950 0.00018 0.00000 0.00616 0.00601 2.32551 A58 1.30067 -0.00019 0.00000 -0.00802 -0.00783 1.29283 A59 2.31867 -0.00013 0.00000 -0.00432 -0.00440 2.31427 A60 1.59743 0.00021 0.00000 -0.00219 -0.00245 1.59498 A61 1.31566 -0.00004 0.00000 -0.00702 -0.00687 1.30879 A62 1.86811 -0.00023 0.00000 -0.00164 -0.00145 1.86665 A63 2.10310 0.00011 0.00000 0.01136 0.01131 2.11441 A64 2.19418 0.00014 0.00000 -0.00338 -0.00355 2.19063 A65 1.75655 0.00005 0.00000 0.00589 0.00597 1.76252 A66 1.87469 0.00008 0.00000 0.00007 0.00041 1.87509 A67 0.84587 0.00004 0.00000 0.01198 0.01198 0.85785 A68 0.95920 -0.00004 0.00000 -0.00528 -0.00534 0.95386 A69 1.42976 -0.00009 0.00000 0.00393 0.00391 1.43366 A70 1.56892 0.00004 0.00000 -0.00277 -0.00253 1.56639 A71 2.09096 -0.00005 0.00000 -0.00121 -0.00149 2.08947 A72 0.86037 -0.00012 0.00000 0.00423 0.00394 0.86431 A73 1.58049 0.00012 0.00000 0.00060 0.00063 1.58112 A74 2.31323 0.00005 0.00000 0.01051 0.01071 2.32393 A75 1.29659 -0.00012 0.00000 -0.00626 -0.00631 1.29027 A76 2.33072 -0.00009 0.00000 -0.00141 -0.00163 2.32909 A77 1.58533 0.00012 0.00000 0.00027 0.00079 1.58612 A78 1.31955 -0.00002 0.00000 -0.00584 -0.00606 1.31350 A79 1.86791 -0.00019 0.00000 -0.00168 -0.00173 1.86618 A80 2.10007 0.00012 0.00000 0.01359 0.01358 2.11365 A81 2.19644 0.00008 0.00000 -0.01082 -0.01079 2.18565 D1 -2.96221 0.00010 0.00000 0.01198 0.01158 -2.95063 D2 -0.00144 0.00012 0.00000 0.05400 0.05360 0.05216 D3 0.58057 0.00017 0.00000 0.03388 0.03343 0.61400 D4 -2.74184 0.00019 0.00000 0.07590 0.07545 -2.66639 D5 -1.20548 0.00005 0.00000 -0.00268 -0.00261 -1.20809 D6 1.75529 0.00006 0.00000 0.03934 0.03941 1.79470 D7 -2.68747 -0.00019 0.00000 -0.10519 -0.10487 -2.79234 D8 1.57369 0.00001 0.00000 -0.11974 -0.12381 1.44988 D9 -0.52613 -0.00013 0.00000 -0.05981 -0.05940 -0.58553 D10 0.84131 -0.00011 0.00000 -0.08400 -0.08362 0.75769 D11 -1.18071 0.00009 0.00000 -0.09855 -0.10257 -1.28328 D12 3.00265 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0.00000 0.01251 0.01251 -2.30417 D104 1.95737 0.00014 0.00000 0.01915 0.01913 1.97650 D105 -0.25266 0.00005 0.00000 0.02089 0.02095 -0.23171 D106 -0.00192 -0.00018 0.00000 0.01192 0.01193 0.01000 D107 3.12458 -0.00005 0.00000 0.00002 0.00009 3.12467 D108 -0.00094 0.00019 0.00000 -0.00613 -0.00601 -0.00694 D109 -3.12591 0.00001 0.00000 0.02113 0.02127 -3.10464 D110 -1.95554 -0.00004 0.00000 -0.01004 -0.00999 -1.96553 D111 -1.52031 0.00017 0.00000 -0.00842 -0.00834 -1.52865 D112 -2.35807 -0.00005 0.00000 -0.01766 -0.01759 -2.37566 D113 -1.89468 0.00011 0.00000 -0.00558 -0.00545 -1.90013 D114 0.00418 0.00010 0.00000 -0.01342 -0.01348 -0.00930 D115 2.67032 0.00016 0.00000 -0.00318 -0.00312 2.66720 D116 1.20511 -0.00020 0.00000 0.00503 0.00503 1.21015 D117 1.64034 0.00001 0.00000 0.00665 0.00669 1.64702 D118 0.80258 -0.00021 0.00000 -0.00258 -0.00257 0.80001 D119 1.26597 -0.00005 0.00000 0.00949 0.00957 1.27555 D120 -3.11836 -0.00006 0.00000 0.00165 0.00155 -3.11681 D121 -0.45222 0.00000 0.00000 0.01189 0.01191 -0.44031 D122 1.95980 -0.00008 0.00000 -0.00041 -0.00018 1.95962 D123 1.52890 -0.00009 0.00000 -0.00376 -0.00367 1.52523 D124 2.36395 -0.00008 0.00000 0.00890 0.00896 2.37291 D125 1.89158 -0.00022 0.00000 -0.00466 -0.00421 1.88737 D126 0.00357 -0.00013 0.00000 -0.00233 -0.00248 0.00109 D127 -2.66158 -0.00018 0.00000 -0.00050 -0.00060 -2.66218 D128 -1.20279 0.00014 0.00000 -0.03488 -0.03473 -1.23752 D129 -1.63369 0.00013 0.00000 -0.03823 -0.03822 -1.67191 D130 -0.79864 0.00014 0.00000 -0.02557 -0.02559 -0.82423 D131 -1.27101 0.00001 0.00000 -0.03913 -0.03876 -1.30977 D132 3.12416 0.00009 0.00000 -0.03680 -0.03703 3.08713 D133 0.45901 0.00005 0.00000 -0.03497 -0.03514 0.42386 D134 -0.01004 0.00002 0.00000 0.00164 0.00151 -0.00853 D135 0.44115 0.00010 0.00000 0.00426 0.00430 0.44545 D136 -0.00611 0.00002 0.00000 0.00214 0.00208 -0.00403 D137 -0.51794 0.00013 0.00000 0.00960 0.00970 -0.50824 D138 1.86382 0.00003 0.00000 0.00760 0.00769 1.87151 D139 -1.78799 0.00008 0.00000 0.01444 0.01442 -1.77357 D140 -0.45646 -0.00011 0.00000 0.00146 0.00132 -0.45514 D141 -0.00527 -0.00003 0.00000 0.00408 0.00411 -0.00117 D142 -0.45253 -0.00011 0.00000 0.00196 0.00189 -0.45064 D143 -0.96437 0.00000 0.00000 0.00942 0.00951 -0.95485 D144 1.41740 -0.00010 0.00000 0.00742 0.00750 1.42489 D145 -2.23441 -0.00005 0.00000 0.01426 0.01423 -2.22018 D146 -0.02164 -0.00004 0.00000 -0.00152 -0.00158 -0.02322 D147 0.42955 0.00004 0.00000 0.00110 0.00120 0.43075 D148 -0.01771 -0.00004 0.00000 -0.00102 -0.00102 -0.01872 D149 -0.52954 0.00007 0.00000 0.00644 0.00661 -0.52293 D150 1.85222 -0.00003 0.00000 0.00444 0.00459 1.85681 D151 -1.79959 0.00002 0.00000 0.01129 0.01133 -1.78826 D152 0.49572 -0.00011 0.00000 -0.00304 -0.00322 0.49250 D153 0.94691 -0.00003 0.00000 -0.00041 -0.00044 0.94647 D154 0.49965 -0.00011 0.00000 -0.00254 -0.00265 0.49700 D155 -0.01219 0.00000 0.00000 0.00492 0.00497 -0.00721 D156 2.36958 -0.00010 0.00000 0.00292 0.00295 2.37253 D157 -1.28223 -0.00005 0.00000 0.00977 0.00969 -1.27254 D158 -1.87845 0.00001 0.00000 0.00335 0.00328 -1.87517 D159 -1.42725 0.00009 0.00000 0.00597 0.00606 -1.42119 D160 -1.87452 0.00001 0.00000 0.00385 0.00385 -1.87067 D161 -2.38635 0.00013 0.00000 0.01131 0.01147 -2.37488 D162 -0.00459 0.00002 0.00000 0.00931 0.00945 0.00487 D163 2.62679 0.00008 0.00000 0.01616 0.01619 2.64298 D164 1.77040 -0.00003 0.00000 -0.01277 -0.01290 1.75750 D165 2.22159 0.00005 0.00000 -0.01014 -0.01012 2.21148 D166 1.77433 -0.00003 0.00000 -0.01227 -0.01233 1.76200 D167 1.26250 0.00008 0.00000 -0.00481 -0.00471 1.25779 D168 -2.63892 -0.00002 0.00000 -0.00681 -0.00673 -2.64565 D169 -0.00755 0.00003 0.00000 0.00004 0.00001 -0.00754 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.193584 0.001800 NO RMS Displacement 0.022291 0.001200 NO Predicted change in Energy=-1.133953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305669 -1.351952 0.248682 2 6 0 1.315588 1.359140 0.259769 3 6 0 0.893177 0.694592 1.419033 4 6 0 0.887146 -0.693483 1.411304 5 1 0 1.144564 -2.437745 0.142098 6 1 0 1.132372 2.441056 0.142579 7 1 0 0.442723 1.259511 2.248321 8 1 0 0.441976 -1.260027 2.241753 9 6 0 2.402974 -0.761010 -0.567239 10 1 0 2.382044 -1.170116 -1.606998 11 1 0 3.365028 -1.088581 -0.082574 12 6 0 2.406612 0.767475 -0.556091 13 1 0 3.383760 1.087876 -0.097120 14 1 0 2.385787 1.192723 -1.591271 15 8 0 -2.158598 0.001859 0.273021 16 6 0 -1.470268 1.141811 -0.197162 17 6 0 -1.477602 -1.145921 -0.188545 18 6 0 -0.302004 0.701450 -1.008447 19 8 0 -1.950782 2.224937 0.105618 20 6 0 -0.303637 -0.718502 -0.999884 21 8 0 -1.977003 -2.223199 0.103940 22 1 0 0.102781 1.331139 -1.804918 23 1 0 0.095565 -1.354985 -1.795461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711133 0.000000 3 C 2.393369 1.401409 0.000000 4 C 1.400155 2.392250 1.388110 0.000000 5 H 1.102842 3.802556 3.391945 2.172463 0.000000 6 H 3.798447 1.103559 2.176393 3.390447 4.878816 7 H 3.400437 2.173973 1.099891 2.170782 4.312593 8 H 2.174109 3.398749 2.168175 1.099451 2.507828 9 C 1.489637 2.522180 2.888519 2.493376 2.213187 10 H 2.152950 3.319531 3.853664 3.401771 2.489493 11 H 2.102393 3.210723 3.397731 2.920218 2.607908 12 C 2.520259 1.485270 2.489360 2.883369 3.514778 13 H 3.223477 2.116197 2.942175 3.417845 4.183447 14 H 3.320761 2.144614 3.396756 3.849565 4.210166 15 O 3.719481 3.729927 3.332650 3.325018 4.108489 16 C 3.758119 2.831434 2.897925 3.393062 4.445859 17 C 2.824926 3.778655 3.404760 2.890718 2.941748 18 C 2.895073 2.158132 2.705765 3.035640 3.642919 19 O 4.839326 3.382683 3.486419 4.275024 5.596704 20 C 2.133082 2.919797 3.046368 2.689316 2.521350 21 O 3.399405 4.868121 4.298943 3.500369 3.129163 22 H 3.586528 2.394707 3.379908 3.880516 4.368142 23 H 2.375474 3.616477 3.894858 3.368609 2.454975 6 7 8 9 10 6 H 0.000000 7 H 2.511138 0.000000 8 H 4.310590 2.519546 0.000000 9 C 3.517314 3.981516 3.461931 0.000000 10 H 4.202768 4.952529 4.311013 1.117544 0.000000 11 H 4.182557 4.414349 3.738466 1.125944 1.815702 12 C 2.216461 3.458856 3.974731 1.528530 2.204375 13 H 2.637670 3.765667 4.431373 2.145071 2.895116 14 H 2.477018 4.303769 4.948379 2.205904 2.362895 15 O 4.098436 3.500053 3.497319 4.700632 5.052269 16 C 2.928685 3.107053 3.920945 4.331246 4.708817 17 C 4.448371 3.925821 3.099056 3.917963 4.112111 18 C 2.531505 3.387121 3.868423 3.106503 3.326430 19 O 3.090940 3.354414 4.736384 5.322012 5.764792 20 C 3.653785 3.875620 3.370074 2.741302 2.790237 21 O 5.605799 4.752128 3.368888 4.666120 4.799748 22 H 2.466722 4.068100 4.817129 3.346614 3.389762 23 H 4.386444 4.827865 4.053160 2.680574 2.301669 11 12 13 14 15 11 H 0.000000 12 C 2.141898 0.000000 13 H 2.176586 1.126113 0.000000 14 H 2.905069 1.119315 1.799841 0.000000 15 O 5.641449 4.702630 5.659873 5.054224 0.000000 16 C 5.326150 3.911414 4.855359 4.100646 1.412218 17 C 4.844129 4.345491 5.350798 4.728918 1.412161 18 C 4.184325 2.746923 3.816372 2.793788 2.361891 19 O 6.266790 4.642083 5.458145 4.769773 2.239037 20 C 3.799674 3.122583 4.204150 3.351943 2.362221 21 O 5.464379 5.347509 6.304080 5.794498 2.238850 22 H 4.411776 2.680470 3.706828 2.297155 3.346438 23 H 3.700587 3.373694 4.434428 3.431855 3.346773 16 17 18 19 20 16 C 0.000000 17 C 2.287760 0.000000 18 C 1.488940 2.338173 0.000000 19 O 1.223001 3.416595 2.506117 0.000000 20 C 2.337981 1.489682 1.419979 3.549515 0.000000 21 O 3.416246 1.222897 3.549169 4.448214 2.506531 22 H 2.257257 3.353520 1.093034 2.943832 2.239259 23 H 3.352668 2.258481 2.237493 4.540647 1.094264 21 22 23 21 O 0.000000 22 H 4.539004 0.000000 23 H 2.942287 2.686150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287376 -1.361968 0.274098 2 6 0 1.319699 1.348969 0.278515 3 6 0 0.866748 0.691102 1.430034 4 6 0 0.849291 -0.696891 1.425700 5 1 0 1.119553 -2.446673 0.166804 6 1 0 1.148107 2.432044 0.154634 7 1 0 0.403177 1.261992 2.247926 8 1 0 0.381526 -1.257461 2.247740 9 6 0 2.406991 -0.782371 -0.519343 10 1 0 2.405164 -1.194116 -1.558270 11 1 0 3.355554 -1.116593 -0.013109 12 6 0 2.423153 0.746056 -0.512000 13 1 0 3.392776 1.059586 -0.032771 14 1 0 2.428303 1.168645 -1.548464 15 8 0 -2.165175 0.020597 0.219903 16 6 0 -1.457328 1.153517 -0.238142 17 6 0 -1.483956 -1.134044 -0.223878 18 6 0 -0.275489 0.701275 -1.022793 19 8 0 -1.935221 2.241412 0.051401 20 6 0 -0.289168 -0.718586 -1.010662 21 8 0 -1.998554 -2.206343 0.060448 22 1 0 0.151694 1.325415 -1.811898 23 1 0 0.121837 -1.360520 -1.795780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600209 0.8519095 0.6454297 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 468.0651934383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.505198324017E-01 A.U. after 14 cycles Convg = 0.9380D-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 -0.007471620 0.000705940 -0.004364321 2 6 -0.009633354 -0.001928301 -0.001629767 3 6 0.000616976 0.004128320 -0.000741148 4 6 0.001991420 -0.002482452 0.002122924 5 1 0.000704363 0.000065769 0.000783898 6 1 0.001626679 -0.000719226 0.001276282 7 1 -0.000718938 -0.000302311 0.000377863 8 1 -0.001154975 -0.000159622 0.000354610 9 6 -0.000215392 0.004358018 0.004903566 10 1 0.000101369 0.001460208 -0.001396922 11 1 0.001833689 -0.003380534 -0.002641565 12 6 0.002571270 -0.003029945 -0.000938887 13 1 0.000670116 0.003041313 -0.000384201 14 1 -0.000573304 -0.002246175 -0.001849233 15 8 0.003843143 -0.000264130 0.000056243 16 6 -0.003244871 -0.000188891 -0.002103081 17 6 -0.004755889 0.000508951 -0.003229018 18 6 0.005165840 -0.002782950 0.005699822 19 8 0.002587286 -0.005027503 -0.000488842 20 6 0.006396927 0.003194573 0.004732335 21 8 0.003242083 0.004976416 0.000197256 22 1 -0.001499206 -0.000160577 -0.000400082 23 1 -0.002083614 0.000233106 -0.000337732 ------------------------------------------------------------------- Cartesian Forces: Max 0.009633354 RMS 0.002942932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005660648 RMS 0.000910912 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04105 0.00048 0.00337 0.00965 0.00991 Eigenvalues --- 0.01063 0.01428 0.01605 0.01819 0.02256 Eigenvalues --- 0.02463 0.02550 0.02677 0.02777 0.03280 Eigenvalues --- 0.03330 0.03576 0.03729 0.03755 0.03949 Eigenvalues --- 0.04120 0.04949 0.05071 0.05091 0.05758 Eigenvalues --- 0.06030 0.06533 0.06899 0.07501 0.07816 Eigenvalues --- 0.07940 0.08161 0.09525 0.09670 0.12261 Eigenvalues --- 0.12981 0.15169 0.15470 0.20760 0.24065 Eigenvalues --- 0.24965 0.25021 0.25933 0.26092 0.27199 Eigenvalues --- 0.27253 0.28619 0.31028 0.31041 0.31193 Eigenvalues --- 0.31303 0.31340 0.31495 0.31761 0.33531 Eigenvalues --- 0.33798 0.34739 0.36464 0.43112 0.47099 Eigenvalues --- 0.58203 0.94897 1.01591 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35702 -0.33482 -0.20819 -0.19800 -0.17603 R24 R5 R21 R13 D3 1 -0.17128 -0.15932 -0.15805 -0.13841 0.12598 RFO step: Lambda0=5.923519583D-04 Lambda=-1.80565214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01456555 RMS(Int)= 0.00070137 Iteration 2 RMS(Cart)= 0.00037084 RMS(Int)= 0.00034836 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64591 0.00082 0.00000 -0.01304 -0.01281 2.63310 R2 2.08407 -0.00013 0.00000 -0.00080 -0.00096 2.08311 R3 2.81501 0.00187 0.00000 0.00313 0.00337 2.81837 R4 4.03094 -0.00169 0.00000 0.05007 0.05009 4.08103 R5 4.48900 -0.00109 0.00000 0.04943 0.04941 4.53841 R6 2.64828 -0.00086 0.00000 -0.01677 -0.01684 2.63144 R7 2.08542 -0.00056 0.00000 -0.00256 -0.00244 2.08298 R8 2.80675 0.00282 0.00000 0.00947 0.00952 2.81628 R9 4.07828 -0.00190 0.00000 0.03235 0.03215 4.11042 R10 4.52534 -0.00095 0.00000 0.03235 0.03228 4.55762 R11 2.62315 0.00159 0.00000 0.01728 0.01738 2.64053 R12 2.07849 0.00042 0.00000 0.00163 0.00163 2.08013 R13 5.11316 -0.00091 0.00000 -0.00371 -0.00381 5.10934 R14 2.07766 0.00082 0.00000 0.00242 0.00242 2.08008 R15 5.08207 -0.00033 0.00000 0.01356 0.01331 5.09538 R16 4.76466 -0.00043 0.00000 0.06843 0.06882 4.83348 R17 4.78385 -0.00070 0.00000 0.06662 0.06631 4.85016 R18 2.11185 0.00076 0.00000 0.00615 0.00615 2.11801 R19 2.12773 0.00141 0.00000 0.00211 0.00211 2.12984 R20 2.88850 -0.00166 0.00000 -0.00761 -0.00725 2.88126 R21 5.18031 -0.00071 0.00000 -0.00941 -0.00924 5.17107 R22 2.12804 0.00129 0.00000 0.00198 0.00198 2.13003 R23 2.11520 0.00087 0.00000 0.00353 0.00353 2.11872 R24 5.19093 -0.00068 0.00000 -0.00549 -0.00561 5.18532 R25 2.66871 -0.00381 0.00000 -0.00545 -0.00552 2.66319 R26 2.66860 -0.00412 0.00000 -0.00614 -0.00616 2.66243 R27 2.81369 -0.00279 0.00000 -0.00165 -0.00168 2.81201 R28 2.31114 -0.00559 0.00000 -0.00469 -0.00469 2.30644 R29 2.81509 -0.00249 0.00000 -0.00120 -0.00114 2.81395 R30 2.31094 -0.00566 0.00000 -0.00463 -0.00463 2.30631 R31 2.68337 -0.00554 0.00000 -0.02258 -0.02299 2.66038 R32 2.06554 -0.00022 0.00000 -0.00057 -0.00054 2.06500 R33 2.06786 -0.00020 0.00000 -0.00202 -0.00156 2.06629 A1 2.09393 -0.00021 0.00000 -0.00038 -0.00045 2.09348 A2 2.08109 0.00039 0.00000 0.01221 0.01184 2.09293 A3 2.16864 0.00035 0.00000 -0.01669 -0.01673 2.15192 A4 2.03224 -0.00049 0.00000 -0.00312 -0.00299 2.02925 A5 1.41128 0.00044 0.00000 0.01337 0.01361 1.42489 A6 1.47507 -0.00026 0.00000 -0.01880 -0.01872 1.45635 A7 2.09752 -0.00008 0.00000 -0.00190 -0.00176 2.09576 A8 2.07933 0.00083 0.00000 0.01434 0.01404 2.09337 A9 2.15918 0.00064 0.00000 -0.01430 -0.01427 2.14491 A10 2.04223 -0.00112 0.00000 -0.01027 -0.01012 2.03212 A11 1.40587 0.00045 0.00000 0.01817 0.01818 1.42405 A12 1.46436 -0.00059 0.00000 -0.01363 -0.01349 1.45087 A13 2.06110 -0.00061 0.00000 0.00303 0.00286 2.06395 A14 2.09854 0.00052 0.00000 0.00830 0.00864 2.10717 A15 2.11299 0.00001 0.00000 -0.01346 -0.01372 2.09927 A16 1.56642 -0.00058 0.00000 0.00172 0.00167 1.56809 A17 2.08774 0.00048 0.00000 -0.02101 -0.02117 2.06657 A18 2.06417 -0.00075 0.00000 0.00079 0.00084 2.06501 A19 2.10120 0.00042 0.00000 0.00561 0.00584 2.10704 A20 2.10928 0.00022 0.00000 -0.01001 -0.01065 2.09863 A21 1.58702 -0.00082 0.00000 -0.00958 -0.00962 1.57740 A22 2.08649 0.00041 0.00000 -0.02178 -0.02202 2.06447 A23 1.92899 0.00031 0.00000 -0.00132 -0.00111 1.92788 A24 1.85274 0.00031 0.00000 0.00973 0.01006 1.86280 A25 1.97626 -0.00013 0.00000 0.00627 0.00599 1.98225 A26 1.88598 -0.00026 0.00000 -0.01517 -0.01365 1.87233 A27 1.95292 -0.00083 0.00000 -0.02494 -0.02496 1.92796 A28 1.41045 0.00025 0.00000 -0.03658 -0.03639 1.37407 A29 1.86058 0.00068 0.00000 0.02741 0.02514 1.88572 A30 2.72898 -0.00004 0.00000 0.02198 0.01968 2.74866 A31 1.55879 -0.00039 0.00000 -0.00141 -0.00173 1.55706 A32 1.98297 -0.00057 0.00000 -0.00059 -0.00055 1.98242 A33 1.87567 -0.00038 0.00000 -0.00721 -0.00712 1.86856 A34 1.92091 0.00059 0.00000 0.00525 0.00518 1.92609 A35 1.86455 0.00103 0.00000 0.02073 0.02057 1.88512 A36 1.95316 -0.00077 0.00000 -0.02410 -0.02412 1.92905 A37 1.54321 -0.00036 0.00000 -0.00151 -0.00134 1.54187 A38 1.85979 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-2.03437 -0.00048 0.00000 -0.03547 -0.03508 -2.06944 D69 0.03086 -0.00061 0.00000 -0.03104 -0.03052 0.00034 D70 2.06012 -0.00018 0.00000 -0.02231 -0.02217 2.03795 D71 -2.83859 -0.00008 0.00000 -0.05091 -0.05045 -2.88904 D72 0.79752 -0.00030 0.00000 0.01784 0.01775 0.81527 D73 2.86275 -0.00043 0.00000 0.02227 0.02230 2.88505 D74 -1.39118 0.00000 0.00000 0.03101 0.03066 -1.36052 D75 -0.00670 0.00010 0.00000 0.00241 0.00238 -0.00432 D76 2.78135 0.00016 0.00000 0.01600 0.01585 2.79720 D77 1.67606 0.00050 0.00000 0.02853 0.02833 1.70439 D78 2.33655 0.00046 0.00000 0.01393 0.01357 2.35012 D79 -1.94732 0.00063 0.00000 0.01763 0.01746 -1.92985 D80 0.25766 0.00037 0.00000 0.02396 0.02371 0.28137 D81 0.78412 0.00027 0.00000 0.12622 0.12706 0.91119 D82 -0.32116 0.00061 0.00000 0.13875 0.13954 -0.18162 D83 0.33933 0.00057 0.00000 0.12416 0.12478 0.46411 D84 2.33865 0.00074 0.00000 0.12785 0.12867 2.46732 D85 -1.73957 0.00048 0.00000 0.13419 0.13492 -1.60464 D86 -1.54156 -0.00063 0.00000 -0.00619 -0.00615 -1.54771 D87 -2.64684 -0.00029 0.00000 0.00634 0.00633 -2.64052 D88 -1.98636 -0.00034 0.00000 -0.00826 -0.00843 -1.99479 D89 0.01296 -0.00016 0.00000 -0.00456 -0.00454 0.00843 D90 2.21793 -0.00043 0.00000 0.00177 0.00171 2.21964 D91 1.55721 0.00060 0.00000 0.00157 0.00160 1.55881 D92 2.66208 -0.00017 0.00000 -0.01103 -0.01097 2.65110 D93 2.01545 0.00018 0.00000 -0.00006 -0.00004 2.01542 D94 0.01294 -0.00016 0.00000 -0.00456 -0.00454 0.00841 D95 -2.19526 0.00027 0.00000 -0.00834 -0.00828 -2.20355 D96 -0.81189 0.00012 0.00000 -0.07209 -0.07203 -0.88392 D97 0.29297 -0.00064 0.00000 -0.08469 -0.08460 0.20837 D98 -0.35365 -0.00030 0.00000 -0.07372 -0.07366 -0.42731 D99 -2.35616 -0.00064 0.00000 -0.07822 -0.07816 -2.43432 D100 1.71882 -0.00020 0.00000 -0.08199 -0.08191 1.63691 D101 -2.76241 -0.00014 0.00000 -0.01993 -0.01988 -2.78229 D102 -1.65755 -0.00091 0.00000 -0.03253 -0.03245 -1.69000 D103 -2.30417 -0.00056 0.00000 -0.02156 -0.02151 -2.32569 D104 1.97650 -0.00090 0.00000 -0.02606 -0.02601 1.95049 D105 -0.23171 -0.00047 0.00000 -0.02984 -0.02976 -0.26147 D106 0.01000 -0.00101 0.00000 -0.01845 -0.01844 -0.00843 D107 3.12467 -0.00066 0.00000 -0.00234 -0.00230 3.12237 D108 -0.00694 0.00103 0.00000 0.01686 0.01690 0.00996 D109 -3.10464 0.00047 0.00000 -0.01258 -0.01255 -3.11719 D110 -1.96553 0.00013 0.00000 0.01166 0.01173 -1.95380 D111 -1.52865 -0.00011 0.00000 0.00831 0.00834 -1.52031 D112 -2.37566 0.00009 0.00000 0.01850 0.01850 -2.35716 D113 -1.90013 -0.00003 0.00000 0.00845 0.00852 -1.89161 D114 -0.00930 0.00060 0.00000 0.01291 0.01289 0.00359 D115 2.66720 -0.00019 0.00000 0.01141 0.01143 2.67863 D116 1.21015 -0.00030 0.00000 -0.00875 -0.00871 1.20144 D117 1.64702 -0.00054 0.00000 -0.01210 -0.01210 1.63493 D118 0.80001 -0.00034 0.00000 -0.00191 -0.00194 0.79808 D119 1.27555 -0.00046 0.00000 -0.01196 -0.01192 1.26363 D120 -3.11681 0.00016 0.00000 -0.00750 -0.00754 -3.12435 D121 -0.44031 -0.00062 0.00000 -0.00901 -0.00900 -0.44931 D122 1.95962 -0.00006 0.00000 -0.00891 -0.00884 1.95079 D123 1.52523 -0.00011 0.00000 -0.00657 -0.00655 1.51868 D124 2.37291 -0.00001 0.00000 -0.01632 -0.01627 2.35664 D125 1.88737 -0.00013 0.00000 -0.00439 -0.00420 1.88318 D126 0.00109 -0.00065 0.00000 -0.00870 -0.00880 -0.00771 D127 -2.66218 0.00014 0.00000 -0.01105 -0.01109 -2.67327 D128 -1.23752 0.00063 0.00000 0.02841 0.02845 -1.20906 D129 -1.67191 0.00058 0.00000 0.03074 0.03074 -1.64117 D130 -0.82423 0.00068 0.00000 0.02100 0.02102 -0.80321 D131 -1.30977 0.00057 0.00000 0.03293 0.03309 -1.27667 D132 3.08713 0.00005 0.00000 0.02861 0.02849 3.11562 D133 0.42386 0.00083 0.00000 0.02626 0.02620 0.45007 D134 -0.00853 -0.00018 0.00000 0.00349 0.00342 -0.00510 D135 0.44545 0.00006 0.00000 -0.00025 -0.00023 0.44522 D136 -0.00403 -0.00032 0.00000 0.00442 0.00438 0.00035 D137 -0.50824 -0.00068 0.00000 -0.00178 -0.00171 -0.50996 D138 1.87151 -0.00022 0.00000 -0.00222 -0.00216 1.86934 D139 -1.77357 -0.00100 0.00000 -0.00538 -0.00539 -1.77896 D140 -0.45514 -0.00020 0.00000 0.00373 0.00368 -0.45146 D141 -0.00117 0.00004 0.00000 0.00000 0.00003 -0.00113 D142 -0.45064 -0.00035 0.00000 0.00466 0.00464 -0.44600 D143 -0.95485 -0.00071 0.00000 -0.00154 -0.00145 -0.95631 D144 1.42489 -0.00024 0.00000 -0.00197 -0.00190 1.42299 D145 -2.22018 -0.00103 0.00000 -0.00514 -0.00513 -2.22531 D146 -0.02322 0.00018 0.00000 0.00779 0.00771 -0.01551 D147 0.43075 0.00042 0.00000 0.00405 0.00406 0.43482 D148 -0.01872 0.00004 0.00000 0.00872 0.00867 -0.01005 D149 -0.52293 -0.00033 0.00000 0.00252 0.00258 -0.52036 D150 1.85681 0.00014 0.00000 0.00208 0.00213 1.85894 D151 -1.78826 -0.00064 0.00000 -0.00108 -0.00110 -1.78936 D152 0.49250 0.00060 0.00000 0.00782 0.00767 0.50017 D153 0.94647 0.00084 0.00000 0.00409 0.00402 0.95049 D154 0.49700 0.00046 0.00000 0.00875 0.00863 0.50562 D155 -0.00721 0.00009 0.00000 0.00255 0.00253 -0.00468 D156 2.37253 0.00056 0.00000 0.00212 0.00208 2.37462 D157 -1.27254 -0.00022 0.00000 -0.00105 -0.00114 -1.27369 D158 -1.87517 0.00007 0.00000 0.00320 0.00316 -1.87201 D159 -1.42119 0.00031 0.00000 -0.00053 -0.00049 -1.42168 D160 -1.87067 -0.00008 0.00000 0.00413 0.00411 -1.86655 D161 -2.37488 -0.00044 0.00000 -0.00207 -0.00198 -2.37686 D162 0.00487 0.00003 0.00000 -0.00250 -0.00243 0.00244 D163 2.64298 -0.00076 0.00000 -0.00567 -0.00566 2.63732 D164 1.75750 0.00074 0.00000 0.00863 0.00855 1.76606 D165 2.21148 0.00098 0.00000 0.00490 0.00490 2.21638 D166 1.76200 0.00060 0.00000 0.00957 0.00951 1.77151 D167 1.25779 0.00024 0.00000 0.00336 0.00341 1.26120 D168 -2.64565 0.00070 0.00000 0.00293 0.00297 -2.64268 D169 -0.00754 -0.00008 0.00000 -0.00024 -0.00026 -0.00780 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.087761 0.001800 NO RMS Displacement 0.014711 0.001200 NO Predicted change in Energy=-7.937184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320000 -1.356419 0.271700 2 6 0 1.325400 1.361031 0.278226 3 6 0 0.885017 0.699965 1.421954 4 6 0 0.883990 -0.697342 1.419309 5 1 0 1.169740 -2.443805 0.170958 6 1 0 1.164726 2.446241 0.171004 7 1 0 0.399410 1.253794 2.239951 8 1 0 0.401363 -1.252939 2.237839 9 6 0 2.402232 -0.759507 -0.563047 10 1 0 2.344735 -1.145629 -1.613665 11 1 0 3.379918 -1.114488 -0.129015 12 6 0 2.407828 0.765158 -0.555026 13 1 0 3.388502 1.107754 -0.117534 14 1 0 2.358625 1.163981 -1.601719 15 8 0 -2.149788 0.001019 0.273847 16 6 0 -1.468965 1.138404 -0.204646 17 6 0 -1.473138 -1.141170 -0.197903 18 6 0 -0.297389 0.698115 -1.009541 19 8 0 -1.945337 2.219663 0.101314 20 6 0 -0.297933 -0.709688 -1.004174 21 8 0 -1.956029 -2.219091 0.109328 22 1 0 0.105750 1.333082 -1.802255 23 1 0 0.099214 -1.350081 -1.796496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717463 0.000000 3 C 2.396040 1.392501 0.000000 4 C 1.393375 2.394537 1.397309 0.000000 5 H 1.102332 3.809529 3.395489 2.165679 0.000000 6 H 3.807161 1.102268 2.166239 3.393993 4.890048 7 H 3.396279 2.171940 1.100755 2.171452 4.306551 8 H 2.172626 3.395109 2.171042 1.100731 2.506104 9 C 1.491419 2.522695 2.893480 2.497730 2.212387 10 H 2.156180 3.301763 3.840829 3.396125 2.500150 11 H 2.112431 3.242697 3.452864 2.966644 2.596527 12 C 2.523476 1.490310 2.496328 2.891191 3.515303 13 H 3.240732 2.115931 2.967111 3.448599 4.197582 14 H 3.307696 2.154200 3.395501 3.842613 4.191891 15 O 3.725865 3.731834 3.319144 3.317167 4.123956 16 C 3.772184 2.844504 2.894700 3.397585 4.464982 17 C 2.840507 3.784114 3.402148 2.892820 2.969465 18 C 2.911810 2.175143 2.703748 3.040110 3.663019 19 O 4.845598 3.386188 3.473396 4.272133 5.608608 20 C 2.159589 2.927052 3.045092 2.696361 2.557765 21 O 3.391599 4.859381 4.279652 3.478144 3.134443 22 H 3.606814 2.411790 3.376924 3.886740 4.392097 23 H 2.401623 3.627414 3.895971 3.373921 2.492616 6 7 8 9 10 6 H 0.000000 7 H 2.507625 0.000000 8 H 4.305632 2.506735 0.000000 9 C 3.513840 3.990173 3.477342 0.000000 10 H 4.180789 4.938813 4.315354 1.120800 0.000000 11 H 4.204269 4.483770 3.806961 1.127061 1.810182 12 C 2.213247 3.476264 3.987319 1.524696 2.185361 13 H 2.611509 3.809690 4.477013 2.158211 2.899240 14 H 2.492416 4.313354 4.941111 2.186446 2.309683 15 O 4.120157 3.454478 3.455148 4.690381 5.007817 16 C 2.964436 3.078993 3.896458 4.326278 4.663308 17 C 4.468102 3.896847 3.075563 3.911200 4.071922 18 C 2.566595 3.369497 3.852317 3.100318 3.277984 19 O 3.119084 3.317305 4.704329 5.312079 5.715860 20 C 3.671553 3.855632 3.360771 2.736414 2.746856 21 O 5.613221 4.706228 3.319836 4.645096 4.755796 22 H 2.500861 4.053635 4.805960 3.344906 3.345539 23 H 4.406635 4.812815 4.046799 2.678444 2.262210 11 12 13 14 15 11 H 0.000000 12 C 2.158590 0.000000 13 H 2.222288 1.127161 0.000000 14 H 2.898847 1.121181 1.807377 0.000000 15 O 5.655467 4.694976 5.661333 5.019564 0.000000 16 C 5.347234 3.910448 4.858344 4.074667 1.409298 17 C 4.853618 4.338608 5.357206 4.686878 1.408900 18 C 4.193262 2.743953 3.814351 2.760818 2.358900 19 O 6.287126 4.636422 5.452895 4.747513 2.234715 20 C 3.802151 3.114168 4.204643 3.305298 2.359620 21 O 5.454292 5.328261 6.299474 5.743614 2.234614 22 H 4.417070 2.679120 3.696690 2.268096 3.342461 23 H 3.687685 3.368261 4.436133 3.385762 3.342125 16 17 18 19 20 16 C 0.000000 17 C 2.279587 0.000000 18 C 1.488052 2.328972 0.000000 19 O 1.220518 3.407008 2.502966 0.000000 20 C 2.329378 1.489079 1.407813 3.537957 0.000000 21 O 3.407137 1.220447 3.537379 4.438775 2.503492 22 H 2.251662 3.344959 1.092748 2.935397 2.229978 23 H 3.344506 2.251984 2.229731 4.530446 1.093436 21 22 23 21 O 0.000000 22 H 4.530234 0.000000 23 H 2.934513 2.683177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302203 -1.362589 0.290921 2 6 0 1.320349 1.354806 0.297192 3 6 0 0.853134 0.696100 1.431597 4 6 0 0.845537 -0.701186 1.429120 5 1 0 1.148918 -2.449274 0.187221 6 1 0 1.167088 2.440740 0.186504 7 1 0 0.353241 1.252415 2.239238 8 1 0 0.343354 -1.254300 2.237504 9 6 0 2.404388 -0.771006 -0.521205 10 1 0 2.366935 -1.157096 -1.572739 11 1 0 3.371137 -1.130512 -0.066874 12 6 0 2.417044 0.753617 -0.513275 13 1 0 3.390015 1.091666 -0.055516 14 1 0 2.391523 1.152425 -1.560818 15 8 0 -2.160404 0.011271 0.220682 16 6 0 -1.464387 1.145306 -0.243694 17 6 0 -1.479507 -1.134221 -0.236732 18 6 0 -0.278417 0.699285 -1.023976 19 8 0 -1.941891 2.228881 0.052141 20 6 0 -0.285747 -0.708498 -1.018431 21 8 0 -1.973792 -2.209771 0.060529 22 1 0 0.144136 1.332150 -1.808215 23 1 0 0.124760 -1.350951 -1.802231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600386 0.8536180 0.6477418 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 468.3098119557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.513207115722E-01 A.U. after 14 cycles Convg = 0.7169D-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 -0.000391573 0.000613946 0.000208140 2 6 -0.000999963 -0.000545654 -0.000299962 3 6 0.000208315 0.000931482 -0.000523362 4 6 0.000599534 -0.001122786 -0.000325493 5 1 0.000010771 0.000042930 -0.000098403 6 1 0.000307716 -0.000064235 0.000110414 7 1 0.000036950 -0.000015638 -0.000043883 8 1 -0.000006868 -0.000049888 -0.000096884 9 6 -0.000442797 0.001074699 0.002742643 10 1 -0.000043420 0.000129314 0.000005936 11 1 0.000192188 -0.001265699 -0.001618456 12 6 -0.000133936 -0.001054473 0.001704499 13 1 -0.000113903 0.001391915 -0.001136913 14 1 -0.000170977 -0.000391124 -0.000043996 15 8 0.000005950 -0.000038955 0.000186203 16 6 -0.000081559 0.000099488 0.000217238 17 6 -0.000257238 -0.000043109 0.000009443 18 6 0.000293381 -0.000200996 -0.001180978 19 8 0.000012523 0.000121649 0.000100612 20 6 0.000084170 0.000426670 -0.001480076 21 8 0.000133404 -0.000168074 0.000245282 22 1 0.000482295 0.000592393 0.000629144 23 1 0.000275036 -0.000463853 0.000688852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742643 RMS 0.000676390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649984 RMS 0.000119466 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 13 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04151 0.00045 0.00329 0.00970 0.00990 Eigenvalues --- 0.01061 0.01406 0.01627 0.01825 0.02264 Eigenvalues --- 0.02511 0.02565 0.02690 0.02776 0.03253 Eigenvalues --- 0.03289 0.03578 0.03730 0.03751 0.03936 Eigenvalues --- 0.04216 0.04942 0.05080 0.05097 0.05791 Eigenvalues --- 0.06024 0.06483 0.06811 0.07549 0.07944 Eigenvalues --- 0.08216 0.08279 0.09727 0.09961 0.12357 Eigenvalues --- 0.13005 0.15183 0.15426 0.20852 0.24141 Eigenvalues --- 0.24996 0.25053 0.25967 0.26102 0.27241 Eigenvalues --- 0.27318 0.28682 0.31040 0.31063 0.31204 Eigenvalues --- 0.31325 0.31420 0.31510 0.31798 0.33538 Eigenvalues --- 0.33801 0.34730 0.36515 0.43100 0.47153 Eigenvalues --- 0.58251 0.94897 1.01654 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35412 -0.33356 -0.20731 -0.19750 -0.17256 R24 R21 R5 R13 D3 1 -0.16957 -0.15741 -0.15690 -0.13696 0.12681 RFO step: Lambda0=2.124393248D-07 Lambda=-2.24415348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611145 RMS(Int)= 0.00015303 Iteration 2 RMS(Cart)= 0.00009040 RMS(Int)= 0.00008643 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 -0.00060 0.00000 -0.00255 -0.00250 2.63059 R2 2.08311 -0.00001 0.00000 -0.00030 -0.00034 2.08277 R3 2.81837 -0.00029 0.00000 -0.00288 -0.00286 2.81552 R4 4.08103 0.00004 0.00000 0.00478 0.00481 4.08584 R5 4.53841 -0.00012 0.00000 0.01113 0.01113 4.54954 R6 2.63144 -0.00047 0.00000 -0.00070 -0.00072 2.63073 R7 2.08298 -0.00005 0.00000 -0.00016 -0.00013 2.08286 R8 2.81628 -0.00025 0.00000 -0.00160 -0.00161 2.81467 R9 4.11042 -0.00015 0.00000 -0.00935 -0.00937 4.10106 R10 4.55762 -0.00022 0.00000 -0.00058 -0.00059 4.55703 R11 2.64053 0.00065 0.00000 0.00208 0.00207 2.64260 R12 2.08013 -0.00006 0.00000 -0.00005 -0.00005 2.08007 R13 5.10934 -0.00018 0.00000 -0.00392 -0.00394 5.10540 R14 2.08008 -0.00004 0.00000 -0.00027 -0.00027 2.07981 R15 5.09538 -0.00011 0.00000 0.00480 0.00474 5.10013 R16 4.83348 -0.00001 0.00000 0.01272 0.01283 4.84631 R17 4.85016 -0.00007 0.00000 0.00741 0.00736 4.85753 R18 2.11801 -0.00005 0.00000 0.00254 0.00254 2.12055 R19 2.12984 -0.00006 0.00000 -0.00174 -0.00174 2.12810 R20 2.88126 0.00024 0.00000 -0.00007 0.00000 2.88126 R21 5.17107 -0.00015 0.00000 -0.01793 -0.01792 5.15315 R22 2.13003 -0.00012 0.00000 -0.00172 -0.00172 2.12831 R23 2.11872 -0.00009 0.00000 0.00101 0.00101 2.11974 R24 5.18532 -0.00025 0.00000 -0.01552 -0.01556 5.16975 R25 2.66319 0.00016 0.00000 -0.00078 -0.00079 2.66239 R26 2.66243 0.00010 0.00000 -0.00078 -0.00079 2.66165 R27 2.81201 0.00032 0.00000 0.00112 0.00112 2.81313 R28 2.30644 0.00013 0.00000 -0.00039 -0.00039 2.30606 R29 2.81395 0.00030 0.00000 0.00070 0.00071 2.81466 R30 2.30631 0.00016 0.00000 -0.00029 -0.00029 2.30602 R31 2.66038 -0.00017 0.00000 0.00111 0.00106 2.66144 R32 2.06500 0.00006 0.00000 0.00077 0.00076 2.06575 R33 2.06629 -0.00012 0.00000 -0.00035 -0.00024 2.06605 A1 2.09348 0.00004 0.00000 -0.00092 -0.00094 2.09254 A2 2.09293 0.00003 0.00000 0.00237 0.00236 2.09529 A3 2.15192 0.00008 0.00000 -0.00041 -0.00044 2.15148 A4 2.02925 -0.00011 0.00000 -0.00026 -0.00024 2.02901 A5 1.42489 -0.00007 0.00000 0.00382 0.00388 1.42877 A6 1.45635 0.00002 0.00000 -0.00654 -0.00655 1.44980 A7 2.09576 0.00010 0.00000 -0.00063 -0.00065 2.09511 A8 2.09337 -0.00005 0.00000 -0.00006 -0.00007 2.09330 A9 2.14491 0.00015 0.00000 0.00238 0.00238 2.14728 A10 2.03212 -0.00012 0.00000 -0.00241 -0.00240 2.02971 A11 1.42405 -0.00003 0.00000 0.00709 0.00709 1.43114 A12 1.45087 0.00002 0.00000 -0.00213 -0.00213 1.44873 A13 2.06395 -0.00001 0.00000 0.00074 0.00074 2.06470 A14 2.10717 -0.00001 0.00000 0.00187 0.00186 2.10904 A15 2.09927 0.00002 0.00000 -0.00235 -0.00234 2.09693 A16 1.56809 -0.00003 0.00000 0.00337 0.00336 1.57145 A17 2.06657 0.00002 0.00000 0.00101 0.00102 2.06759 A18 2.06501 -0.00008 0.00000 -0.00011 -0.00009 2.06491 A19 2.10704 0.00001 0.00000 0.00080 0.00079 2.10783 A20 2.09863 0.00006 0.00000 -0.00126 -0.00126 2.09737 A21 1.57740 -0.00013 0.00000 -0.00357 -0.00357 1.57383 A22 2.06447 0.00001 0.00000 0.00139 0.00139 2.06586 A23 1.92788 0.00005 0.00000 -0.00587 -0.00586 1.92202 A24 1.86280 -0.00002 0.00000 0.00833 0.00846 1.87125 A25 1.98225 -0.00002 0.00000 0.00124 0.00117 1.98342 A26 1.87233 -0.00006 0.00000 -0.01144 -0.01114 1.86119 A27 1.92796 -0.00010 0.00000 -0.00683 -0.00684 1.92112 A28 1.37407 -0.00003 0.00000 -0.02043 -0.02041 1.35366 A29 1.88572 0.00016 0.00000 0.01488 0.01433 1.90005 A30 2.74866 0.00000 0.00000 0.00647 0.00554 2.75420 A31 1.55706 -0.00008 0.00000 0.00135 0.00129 1.55835 A32 1.98242 -0.00002 0.00000 0.00024 0.00027 1.98270 A33 1.86856 -0.00017 0.00000 0.00088 0.00087 1.86942 A34 1.92609 0.00002 0.00000 -0.00382 -0.00386 1.92223 A35 1.88512 0.00021 0.00000 0.01315 0.01312 1.89824 A36 1.92905 -0.00008 0.00000 -0.00672 -0.00674 1.92231 A37 1.54187 -0.00001 0.00000 -0.00127 -0.00123 1.54064 A38 1.86754 0.00004 0.00000 -0.00322 -0.00325 1.86429 A39 2.76378 -0.00019 0.00000 -0.00183 -0.00212 2.76167 A40 1.38044 -0.00006 0.00000 -0.01029 -0.01032 1.37011 A41 1.88449 0.00000 0.00000 -0.00021 -0.00023 1.88427 A42 1.90203 -0.00004 0.00000 0.00070 0.00070 1.90273 A43 2.02785 0.00004 0.00000 -0.00024 -0.00024 2.02761 A44 2.35324 0.00000 0.00000 -0.00047 -0.00047 2.35276 A45 1.90226 -0.00003 0.00000 0.00075 0.00075 1.90301 A46 2.02829 0.00007 0.00000 -0.00009 -0.00010 2.02820 A47 2.35251 -0.00004 0.00000 -0.00061 -0.00062 2.35190 A48 1.74871 -0.00012 0.00000 0.00015 0.00014 1.74885 A49 1.87842 0.00002 0.00000 0.00080 0.00078 1.87921 A50 0.84565 -0.00005 0.00000 -0.00051 -0.00051 0.84514 A51 0.95191 -0.00011 0.00000 0.00153 0.00152 0.95344 A52 1.42798 -0.00004 0.00000 0.00053 0.00053 1.42851 A53 1.56822 0.00006 0.00000 -0.00006 -0.00008 1.56815 A54 2.08363 -0.00015 0.00000 0.00407 0.00407 2.08770 A55 0.85733 -0.00006 0.00000 0.00007 0.00007 0.85740 A56 1.56899 -0.00006 0.00000 0.00090 0.00090 1.56989 A57 2.31797 0.00001 0.00000 -0.00053 -0.00055 2.31742 A58 1.29505 -0.00011 0.00000 0.00327 0.00328 1.29834 A59 2.31772 -0.00014 0.00000 0.00193 0.00192 2.31964 A60 1.59498 0.00004 0.00000 0.00046 0.00044 1.59542 A61 1.31010 -0.00002 0.00000 0.00371 0.00373 1.31383 A62 1.86870 0.00003 0.00000 -0.00072 -0.00071 1.86798 A63 2.10705 -0.00003 0.00000 -0.00350 -0.00351 2.10355 A64 2.19442 0.00008 0.00000 0.00145 0.00144 2.19586 A65 1.75647 -0.00012 0.00000 -0.00150 -0.00149 1.75498 A66 1.87699 0.00001 0.00000 -0.00020 -0.00016 1.87683 A67 0.84816 -0.00010 0.00000 -0.00230 -0.00230 0.84586 A68 0.95533 -0.00013 0.00000 0.00106 0.00107 0.95640 A69 1.43095 -0.00004 0.00000 -0.00085 -0.00085 1.43010 A70 1.56947 0.00010 0.00000 0.00026 0.00027 1.56975 A71 2.08835 -0.00019 0.00000 0.00237 0.00234 2.09069 A72 0.85976 -0.00007 0.00000 0.00023 0.00021 0.85997 A73 1.57844 -0.00008 0.00000 -0.00035 -0.00034 1.57810 A74 2.31789 0.00001 0.00000 -0.00184 -0.00182 2.31606 A75 1.29473 -0.00011 0.00000 0.00296 0.00295 1.29768 A76 2.32705 -0.00017 0.00000 0.00065 0.00064 2.32769 A77 1.58924 0.00004 0.00000 -0.00056 -0.00052 1.58872 A78 1.31579 0.00000 0.00000 0.00395 0.00392 1.31971 A79 1.86725 0.00005 0.00000 -0.00048 -0.00048 1.86677 A80 2.10516 -0.00005 0.00000 -0.00385 -0.00385 2.10131 A81 2.19292 0.00008 0.00000 0.00288 0.00288 2.19581 D1 -2.95755 0.00005 0.00000 -0.00093 -0.00097 -2.95852 D2 0.01519 -0.00002 0.00000 -0.00483 -0.00485 0.01033 D3 0.58474 0.00016 0.00000 -0.00422 -0.00426 0.58048 D4 -2.72571 0.00009 0.00000 -0.00813 -0.00815 -2.73385 D5 -1.20816 0.00004 0.00000 0.00338 0.00338 -1.20478 D6 1.76458 -0.00003 0.00000 -0.00053 -0.00050 1.76408 D7 -2.73110 -0.00007 0.00000 0.02269 0.02270 -2.70840 D8 1.52220 0.00000 0.00000 0.03461 0.03422 1.55642 D9 -0.55388 -0.00018 0.00000 0.00992 0.00994 -0.54393 D10 0.79694 0.00001 0.00000 0.01968 0.01971 0.81665 D11 -1.23294 0.00007 0.00000 0.03161 0.03123 -1.20172 D12 2.97416 -0.00010 0.00000 0.00692 0.00695 2.98112 D13 -0.55211 0.00005 0.00000 0.01875 0.01871 -0.53340 D14 -2.58200 0.00012 0.00000 0.03067 0.03024 -2.55176 D15 1.62511 -0.00005 0.00000 0.00599 0.00596 1.63107 D16 2.94114 0.00010 0.00000 0.01425 0.01425 2.95539 D17 -0.02979 0.00013 0.00000 0.01274 0.01274 -0.01705 D18 -0.58433 -0.00013 0.00000 0.00455 0.00455 -0.57978 D19 2.72792 -0.00010 0.00000 0.00304 0.00305 2.73097 D20 1.19610 -0.00003 0.00000 0.00326 0.00325 1.19935 D21 -1.77483 0.00000 0.00000 0.00175 0.00174 -1.77309 D22 0.56377 0.00011 0.00000 0.00183 0.00180 0.56557 D23 -1.51551 -0.00002 0.00000 -0.01524 -0.01530 -1.53081 D24 2.74116 0.00002 0.00000 -0.00991 -0.00992 2.73124 D25 -2.94815 -0.00006 0.00000 -0.00717 -0.00719 -2.95534 D26 1.25576 -0.00020 0.00000 -0.02424 -0.02429 1.23146 D27 -0.77077 -0.00016 0.00000 -0.01891 -0.01891 -0.78967 D28 -1.60365 -0.00006 0.00000 0.00035 0.00032 -1.60333 D29 2.60025 -0.00020 0.00000 -0.01672 -0.01678 2.58347 D30 0.57373 -0.00016 0.00000 -0.01139 -0.01140 0.56234 D31 -0.00299 0.00001 0.00000 -0.00298 -0.00296 -0.00595 D32 -2.97658 0.00008 0.00000 0.00070 0.00070 -2.97587 D33 -0.82057 0.00003 0.00000 -0.00060 -0.00059 -0.82116 D34 2.96874 -0.00002 0.00000 -0.00106 -0.00104 2.96770 D35 -0.00485 0.00005 0.00000 0.00263 0.00262 -0.00223 D36 2.15116 0.00000 0.00000 0.00133 0.00132 2.15249 D37 0.81644 -0.00003 0.00000 -0.00375 -0.00373 0.81271 D38 -2.15715 0.00004 0.00000 -0.00006 -0.00007 -2.15722 D39 -0.00114 -0.00001 0.00000 -0.00137 -0.00137 -0.00250 D40 -2.71265 0.00001 0.00000 0.00275 0.00276 -2.70988 D41 -1.60014 0.00001 0.00000 0.00205 0.00207 -1.59808 D42 1.87443 0.00004 0.00000 0.00187 0.00188 1.87631 D43 0.00218 0.00002 0.00000 0.00262 0.00262 0.00480 D44 -2.30113 -0.00005 0.00000 -0.00120 -0.00120 -2.30234 D45 1.39108 0.00000 0.00000 0.00296 0.00297 1.39405 D46 2.50358 0.00000 0.00000 0.00226 0.00227 2.50586 D47 -0.30503 0.00003 0.00000 0.00209 0.00209 -0.30294 D48 -2.17728 0.00001 0.00000 0.00283 0.00282 -2.17445 D49 1.80259 -0.00005 0.00000 -0.00098 -0.00100 1.80160 D50 2.70931 0.00002 0.00000 0.00220 0.00219 2.71149 D51 1.59650 0.00000 0.00000 0.00173 0.00177 1.59827 D52 -1.86827 -0.00001 0.00000 0.00310 0.00311 -1.86516 D53 0.00219 0.00002 0.00000 0.00262 0.00262 0.00480 D54 2.30697 0.00010 0.00000 0.00766 0.00768 2.31465 D55 -1.38984 0.00002 0.00000 -0.00114 -0.00116 -1.39099 D56 -2.50264 0.00000 0.00000 -0.00160 -0.00157 -2.50421 D57 0.31577 -0.00002 0.00000 -0.00023 -0.00024 0.31554 D58 2.18623 0.00001 0.00000 -0.00071 -0.00073 2.18550 D59 -1.79217 0.00010 0.00000 0.00433 0.00433 -1.78784 D60 -0.00655 0.00001 0.00000 -0.00872 -0.00870 -0.01525 D61 2.06324 -0.00008 0.00000 0.00139 0.00150 2.06474 D62 -2.18234 0.00005 0.00000 0.00147 0.00147 -2.18087 D63 -0.82614 -0.00001 0.00000 -0.00932 -0.00932 -0.83546 D64 2.17063 -0.00003 0.00000 -0.02097 -0.02093 2.14970 D65 -2.04277 -0.00011 0.00000 -0.01086 -0.01072 -2.05349 D66 -0.00516 0.00002 0.00000 -0.01078 -0.01076 -0.01592 D67 1.35104 -0.00004 0.00000 -0.02157 -0.02154 1.32950 D68 -2.06944 -0.00006 0.00000 -0.02982 -0.02983 -2.09927 D69 0.00034 -0.00015 0.00000 -0.01972 -0.01962 -0.01928 D70 2.03795 -0.00002 0.00000 -0.01963 -0.01966 2.01829 D71 -2.88904 -0.00008 0.00000 -0.03042 -0.03044 -2.91948 D72 0.81527 0.00003 0.00000 -0.00025 -0.00024 0.81503 D73 2.88505 -0.00005 0.00000 0.00985 0.00996 2.89502 D74 -1.36052 0.00007 0.00000 0.00994 0.00993 -1.35059 D75 -0.00432 0.00001 0.00000 -0.00085 -0.00086 -0.00518 D76 2.79720 -0.00004 0.00000 0.00631 0.00629 2.80349 D77 1.70439 0.00000 0.00000 0.01018 0.01016 1.71455 D78 2.35012 0.00002 0.00000 0.00803 0.00798 2.35810 D79 -1.92985 0.00006 0.00000 0.00705 0.00703 -1.92283 D80 0.28137 0.00013 0.00000 0.00957 0.00954 0.29090 D81 0.91119 0.00022 0.00000 0.08368 0.08383 0.99502 D82 -0.18162 0.00025 0.00000 0.08755 0.08769 -0.09393 D83 0.46411 0.00028 0.00000 0.08540 0.08551 0.54962 D84 2.46732 0.00031 0.00000 0.08442 0.08456 2.55189 D85 -1.60464 0.00039 0.00000 0.08694 0.08707 -1.51757 D86 -1.54771 -0.00011 0.00000 0.00089 0.00090 -1.54681 D87 -2.64052 -0.00008 0.00000 0.00476 0.00477 -2.63575 D88 -1.99479 -0.00006 0.00000 0.00262 0.00259 -1.99220 D89 0.00843 -0.00002 0.00000 0.00163 0.00164 0.01006 D90 2.21964 0.00005 0.00000 0.00415 0.00415 2.22379 D91 1.55881 0.00002 0.00000 0.00128 0.00129 1.56010 D92 2.65110 0.00003 0.00000 -0.00037 -0.00036 2.65074 D93 2.01542 -0.00001 0.00000 0.00194 0.00194 2.01735 D94 0.00841 -0.00002 0.00000 0.00163 0.00163 0.01003 D95 -2.20355 -0.00010 0.00000 0.00088 0.00088 -2.20267 D96 -0.88392 -0.00023 0.00000 -0.04110 -0.04106 -0.92498 D97 0.20837 -0.00022 0.00000 -0.04275 -0.04271 0.16566 D98 -0.42731 -0.00025 0.00000 -0.04044 -0.04041 -0.46772 D99 -2.43432 -0.00027 0.00000 -0.04076 -0.04072 -2.47504 D100 1.63691 -0.00034 0.00000 -0.04151 -0.04147 1.59544 D101 -2.78229 -0.00005 0.00000 -0.00423 -0.00423 -2.78652 D102 -1.69000 -0.00004 0.00000 -0.00588 -0.00588 -1.69588 D103 -2.32569 -0.00008 0.00000 -0.00357 -0.00358 -2.32927 D104 1.95049 -0.00009 0.00000 -0.00389 -0.00389 1.94660 D105 -0.26147 -0.00017 0.00000 -0.00464 -0.00464 -0.26610 D106 -0.00843 -0.00002 0.00000 0.00197 0.00197 -0.00647 D107 3.12237 0.00003 0.00000 0.00148 0.00149 3.12386 D108 0.00996 0.00002 0.00000 -0.00366 -0.00366 0.00630 D109 -3.11719 -0.00006 0.00000 -0.00598 -0.00597 -3.12316 D110 -1.95380 0.00003 0.00000 -0.00014 -0.00013 -1.95393 D111 -1.52031 -0.00003 0.00000 0.00035 0.00036 -1.51996 D112 -2.35716 0.00002 0.00000 0.00098 0.00099 -2.35617 D113 -1.89161 0.00002 0.00000 -0.00057 -0.00055 -1.89216 D114 0.00359 0.00002 0.00000 0.00057 0.00056 0.00415 D115 2.67863 0.00018 0.00000 -0.00415 -0.00414 2.67449 D116 1.20144 -0.00003 0.00000 0.00047 0.00048 1.20192 D117 1.63493 -0.00009 0.00000 0.00096 0.00096 1.63589 D118 0.79808 -0.00004 0.00000 0.00159 0.00159 0.79967 D119 1.26363 -0.00004 0.00000 0.00004 0.00005 1.26368 D120 -3.12435 -0.00004 0.00000 0.00118 0.00116 -3.12319 D121 -0.44931 0.00012 0.00000 -0.00354 -0.00354 -0.45285 D122 1.95079 -0.00003 0.00000 0.00305 0.00307 1.95386 D123 1.51868 0.00008 0.00000 0.00411 0.00411 1.52279 D124 2.35664 -0.00002 0.00000 0.00171 0.00171 2.35836 D125 1.88318 0.00000 0.00000 0.00307 0.00311 1.88628 D126 -0.00771 -0.00001 0.00000 0.00403 0.00401 -0.00370 D127 -2.67327 -0.00018 0.00000 0.00569 0.00568 -2.66759 D128 -1.20906 0.00006 0.00000 0.00599 0.00601 -1.20305 D129 -1.64117 0.00017 0.00000 0.00705 0.00705 -1.63413 D130 -0.80321 0.00008 0.00000 0.00465 0.00465 -0.79856 D131 -1.27667 0.00010 0.00000 0.00601 0.00604 -1.27063 D132 3.11562 0.00009 0.00000 0.00697 0.00695 3.12257 D133 0.45007 -0.00009 0.00000 0.00863 0.00861 0.45868 D134 -0.00510 0.00000 0.00000 -0.00055 -0.00057 -0.00567 D135 0.44522 -0.00010 0.00000 -0.00174 -0.00174 0.44348 D136 0.00035 -0.00006 0.00000 -0.00039 -0.00041 -0.00006 D137 -0.50996 0.00003 0.00000 -0.00281 -0.00282 -0.51278 D138 1.86934 -0.00012 0.00000 -0.00253 -0.00253 1.86682 D139 -1.77896 0.00002 0.00000 -0.00673 -0.00675 -1.78570 D140 -0.45146 0.00008 0.00000 -0.00017 -0.00019 -0.45164 D141 -0.00113 -0.00001 0.00000 -0.00136 -0.00136 -0.00249 D142 -0.44600 0.00003 0.00000 -0.00002 -0.00002 -0.44602 D143 -0.95631 0.00012 0.00000 -0.00244 -0.00244 -0.95875 D144 1.42299 -0.00003 0.00000 -0.00215 -0.00214 1.42085 D145 -2.22531 0.00011 0.00000 -0.00635 -0.00636 -2.23167 D146 -0.01551 0.00006 0.00000 -0.00048 -0.00049 -0.01599 D147 0.43482 -0.00004 0.00000 -0.00167 -0.00166 0.43316 D148 -0.01005 0.00000 0.00000 -0.00033 -0.00032 -0.01037 D149 -0.52036 0.00009 0.00000 -0.00275 -0.00274 -0.52310 D150 1.85894 -0.00006 0.00000 -0.00246 -0.00244 1.85650 D151 -1.78936 0.00008 0.00000 -0.00666 -0.00666 -1.79602 D152 0.50017 -0.00002 0.00000 0.00134 0.00133 0.50150 D153 0.95049 -0.00012 0.00000 0.00016 0.00016 0.95065 D154 0.50562 -0.00008 0.00000 0.00150 0.00149 0.50711 D155 -0.00468 0.00001 0.00000 -0.00092 -0.00093 -0.00561 D156 2.37462 -0.00013 0.00000 -0.00063 -0.00063 2.37399 D157 -1.27369 0.00000 0.00000 -0.00484 -0.00485 -1.27854 D158 -1.87201 0.00011 0.00000 -0.00074 -0.00075 -1.87276 D159 -1.42168 0.00001 0.00000 -0.00193 -0.00192 -1.42360 D160 -1.86655 0.00005 0.00000 -0.00059 -0.00059 -1.86714 D161 -2.37686 0.00014 0.00000 -0.00301 -0.00300 -2.37986 D162 0.00244 0.00000 0.00000 -0.00272 -0.00270 -0.00027 D163 2.63732 0.00013 0.00000 -0.00692 -0.00692 2.63040 D164 1.76606 -0.00003 0.00000 0.00603 0.00602 1.77207 D165 2.21638 -0.00012 0.00000 0.00484 0.00485 2.22123 D166 1.77151 -0.00008 0.00000 0.00618 0.00618 1.77769 D167 1.26120 0.00001 0.00000 0.00376 0.00376 1.26497 D168 -2.64268 -0.00014 0.00000 0.00405 0.00406 -2.63862 D169 -0.00780 0.00000 0.00000 -0.00015 -0.00016 -0.00796 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.052317 0.001800 NO RMS Displacement 0.006141 0.001200 NO Predicted change in Energy=-1.184323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323013 -1.357601 0.279377 2 6 0 1.323118 1.360953 0.281830 3 6 0 0.881298 0.699885 1.424539 4 6 0 0.884781 -0.698516 1.424525 5 1 0 1.176727 -2.445642 0.181874 6 1 0 1.170689 2.447746 0.179398 7 1 0 0.392060 1.251436 2.241877 8 1 0 0.400307 -1.252861 2.242618 9 6 0 2.398583 -0.759358 -0.560312 10 1 0 2.320563 -1.136803 -1.614189 11 1 0 3.382050 -1.130958 -0.156701 12 6 0 2.405799 0.765283 -0.549715 13 1 0 3.385388 1.119917 -0.121831 14 1 0 2.348218 1.159089 -1.598452 15 8 0 -2.149016 0.002283 0.265687 16 6 0 -1.465936 1.138920 -0.210123 17 6 0 -1.469005 -1.139779 -0.200260 18 6 0 -0.290104 0.698763 -1.009961 19 8 0 -1.943847 2.220128 0.092791 20 6 0 -0.291467 -0.709599 -1.004513 21 8 0 -1.949536 -2.217458 0.110884 22 1 0 0.111512 1.334965 -1.803012 23 1 0 0.102679 -1.352747 -1.795924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718556 0.000000 3 C 2.395780 1.392121 0.000000 4 C 1.392050 2.395685 1.398406 0.000000 5 H 1.102152 3.810720 3.394972 2.163761 0.000000 6 H 3.809707 1.102200 2.165442 3.395740 4.893392 7 H 3.394872 2.172705 1.100728 2.170979 4.304381 8 H 2.171790 3.395334 2.171134 1.100586 2.504440 9 C 1.489907 2.522211 2.893300 2.496973 2.210730 10 H 2.151616 3.290679 3.831290 3.389299 2.499453 11 H 2.116876 3.262074 3.479378 2.987245 2.589687 12 C 2.523184 1.489458 2.495208 2.890298 3.515093 13 H 3.248454 2.115183 2.972904 3.457015 4.205191 14 H 3.303182 2.151055 3.391342 3.838063 4.187605 15 O 3.728868 3.728534 3.318492 3.322341 4.130366 16 C 3.774979 2.840800 2.893852 3.402076 4.470617 17 C 2.841278 3.779157 3.398273 2.893950 2.975097 18 C 2.914305 2.170186 2.701662 3.042937 3.668699 19 O 4.848435 3.383338 3.473634 4.277047 5.613850 20 C 2.162134 2.923825 3.043406 2.698871 2.564557 21 O 3.387819 4.852270 4.272026 3.473643 3.135383 22 H 3.613030 2.411479 3.378310 3.892298 4.400845 23 H 2.407512 3.629147 3.897555 3.378016 2.501936 6 7 8 9 10 6 H 0.000000 7 H 2.508234 0.000000 8 H 4.306374 2.504311 0.000000 9 C 3.512892 3.990199 3.477509 0.000000 10 H 4.169911 4.928697 4.309967 1.122144 0.000000 11 H 4.220213 4.513204 3.829149 1.126142 1.803070 12 C 2.210833 3.476273 3.986480 1.524695 2.181353 13 H 2.599762 3.816336 4.486803 2.167424 2.907537 14 H 2.491578 4.310824 4.936160 2.181905 2.296112 15 O 4.124098 3.452938 3.461603 4.684339 4.980822 16 C 2.969267 3.078492 3.901208 4.319792 4.635504 17 C 4.470175 3.891723 3.078111 3.902896 4.044754 18 C 2.570493 3.368270 3.855486 3.091495 3.248073 19 O 3.124043 3.318644 4.709402 5.306654 5.689284 20 C 3.675374 3.853818 3.364156 2.726932 2.716047 21 O 5.612898 4.696534 3.316098 4.634943 4.730480 22 H 2.508005 4.055466 4.811171 3.340836 3.320421 23 H 4.414328 4.813455 4.050726 2.673953 2.235771 11 12 13 14 15 11 H 0.000000 12 C 2.168699 0.000000 13 H 2.251147 1.126253 0.000000 14 H 2.896855 1.121716 1.804901 0.000000 15 O 5.661744 4.689711 5.659409 5.003831 0.000000 16 C 5.353333 3.904518 4.852165 4.059019 1.408878 17 C 4.851259 4.331915 5.355139 4.670217 1.408484 18 C 4.190543 2.735716 3.804654 2.742073 2.359643 19 O 6.297396 4.631285 5.445849 4.733701 2.234015 20 C 3.793555 3.107630 4.200657 3.288266 2.360227 21 O 5.447742 5.319970 6.297114 5.726568 2.234056 22 H 4.414469 2.675639 3.686582 2.252916 3.341488 23 H 3.672945 3.368004 4.437661 3.375020 3.340131 16 17 18 19 20 16 C 0.000000 17 C 2.278723 0.000000 18 C 1.488644 2.329305 0.000000 19 O 1.220313 3.405925 2.503093 0.000000 20 C 2.329690 1.489454 1.408374 3.538040 0.000000 21 O 3.406198 1.220292 3.537563 4.437626 2.503386 22 H 2.250349 3.345325 1.093150 2.932930 2.231643 23 H 3.344208 2.249820 2.231751 4.530004 1.093308 21 22 23 21 O 0.000000 22 H 4.531073 0.000000 23 H 2.931762 2.687736 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307382 -1.361864 0.292588 2 6 0 1.314199 1.356668 0.301667 3 6 0 0.849374 0.693991 1.434275 4 6 0 0.849382 -0.704411 1.430918 5 1 0 1.160247 -2.449295 0.189708 6 1 0 1.166420 2.444084 0.199043 7 1 0 0.346261 1.244824 2.243634 8 1 0 0.348268 -1.259481 2.238427 9 6 0 2.400001 -0.764340 -0.525319 10 1 0 2.340830 -1.139067 -1.581391 11 1 0 3.374795 -1.139391 -0.104239 12 6 0 2.410806 0.760248 -0.510873 13 1 0 3.383074 1.111378 -0.063828 14 1 0 2.373891 1.156703 -1.559543 15 8 0 -2.160388 0.006831 0.217093 16 6 0 -1.465678 1.142870 -0.243050 17 6 0 -1.474596 -1.135831 -0.238799 18 6 0 -0.276144 0.701652 -1.021764 19 8 0 -1.946499 2.224557 0.053480 20 6 0 -0.281110 -0.706712 -1.019774 21 8 0 -1.963557 -2.213031 0.060650 22 1 0 0.141860 1.338728 -1.805589 23 1 0 0.126216 -1.348962 -1.805218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592278 0.8552593 0.6488738 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 468.4277787737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.514472750351E-01 A.U. after 14 cycles Convg = 0.3199D-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 -0.000359106 0.000092996 0.000174103 2 6 -0.001002113 -0.000305808 0.000383731 3 6 0.000132034 -0.000363121 0.000192482 4 6 -0.000177764 0.000668823 0.000252517 5 1 -0.000126334 -0.000147993 -0.000265246 6 1 -0.000152442 0.000008064 -0.000094544 7 1 0.000102553 0.000147153 -0.000098367 8 1 0.000081622 -0.000139882 0.000056712 9 6 0.000320212 0.001061879 0.000245993 10 1 0.000072007 0.000141088 0.000003071 11 1 0.000250636 -0.000137848 -0.000430309 12 6 0.000157085 -0.001427548 0.000583283 13 1 0.000302408 0.000350138 -0.000659667 14 1 0.000132241 -0.000169251 -0.000139478 15 8 -0.000063872 0.000022662 0.000356070 16 6 0.000191884 -0.000011764 -0.000006894 17 6 0.000253039 -0.000059110 -0.000146661 18 6 -0.000218182 -0.000393279 -0.001204845 19 8 -0.000130516 0.000595093 0.000192507 20 6 -0.000711217 0.000635206 -0.001080891 21 8 -0.000125672 -0.000575970 0.000238415 22 1 0.000526647 0.000319789 0.000742657 23 1 0.000544851 -0.000311318 0.000705361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427548 RMS 0.000445233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927234 RMS 0.000124085 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04226 0.00034 0.00272 0.00931 0.00987 Eigenvalues --- 0.01061 0.01393 0.01618 0.01825 0.02232 Eigenvalues --- 0.02511 0.02559 0.02679 0.02775 0.02941 Eigenvalues --- 0.03265 0.03421 0.03581 0.03741 0.03928 Eigenvalues --- 0.04261 0.04944 0.05045 0.05092 0.05776 Eigenvalues --- 0.06015 0.06476 0.06806 0.07555 0.07940 Eigenvalues --- 0.08194 0.08546 0.09739 0.10199 0.12341 Eigenvalues --- 0.13013 0.15124 0.15417 0.20851 0.24137 Eigenvalues --- 0.24997 0.25053 0.25941 0.26068 0.27214 Eigenvalues --- 0.27297 0.28670 0.31030 0.31041 0.31200 Eigenvalues --- 0.31325 0.31437 0.31505 0.31810 0.33526 Eigenvalues --- 0.33802 0.34730 0.36393 0.43099 0.47300 Eigenvalues --- 0.58310 0.94897 1.01840 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35310 -0.33348 -0.20550 -0.19618 -0.17130 R24 R21 R5 R13 D3 1 -0.16833 -0.15759 -0.15622 -0.13775 0.12646 RFO step: Lambda0=1.135397823D-06 Lambda=-7.64617018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659478 RMS(Int)= 0.00008576 Iteration 2 RMS(Cart)= 0.00007121 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63059 0.00014 0.00000 0.00216 0.00215 2.63275 R2 2.08277 0.00018 0.00000 0.00064 0.00065 2.08342 R3 2.81552 0.00041 0.00000 0.00293 0.00293 2.81845 R4 4.08584 -0.00002 0.00000 -0.00466 -0.00467 4.08117 R5 4.54954 -0.00017 0.00000 -0.00596 -0.00596 4.54358 R6 2.63073 -0.00019 0.00000 -0.00037 -0.00036 2.63037 R7 2.08286 0.00011 0.00000 0.00028 0.00026 2.08311 R8 2.81467 0.00058 0.00000 0.00382 0.00382 2.81849 R9 4.10106 -0.00010 0.00000 -0.00166 -0.00163 4.09943 R10 4.55703 -0.00019 0.00000 -0.00519 -0.00516 4.55187 R11 2.64260 -0.00040 0.00000 -0.00154 -0.00154 2.64106 R12 2.08007 -0.00004 0.00000 -0.00009 -0.00009 2.07998 R13 5.10540 0.00010 0.00000 0.00570 0.00569 5.11109 R14 2.07981 0.00008 0.00000 0.00021 0.00021 2.08001 R15 5.10013 0.00018 0.00000 0.00375 0.00376 5.10389 R16 4.84631 -0.00005 0.00000 -0.00646 -0.00647 4.83984 R17 4.85753 -0.00015 0.00000 0.00204 0.00210 4.85963 R18 2.12055 -0.00006 0.00000 0.00048 0.00048 2.12102 R19 2.12810 0.00011 0.00000 0.00049 0.00049 2.12859 R20 2.88126 -0.00093 0.00000 -0.00547 -0.00542 2.87583 R21 5.15315 0.00022 0.00000 0.00342 0.00336 5.15652 R22 2.12831 0.00012 0.00000 0.00003 0.00003 2.12834 R23 2.11974 0.00006 0.00000 0.00174 0.00174 2.12148 R24 5.16975 0.00016 0.00000 -0.01327 -0.01330 5.15645 R25 2.66239 0.00030 0.00000 0.00089 0.00090 2.66330 R26 2.66165 0.00034 0.00000 0.00048 0.00049 2.66214 R27 2.81313 0.00024 0.00000 0.00032 0.00032 2.81345 R28 2.30606 0.00063 0.00000 0.00065 0.00065 2.30670 R29 2.81466 0.00018 0.00000 0.00045 0.00045 2.81511 R30 2.30602 0.00062 0.00000 0.00066 0.00066 2.30667 R31 2.66144 -0.00021 0.00000 0.00007 0.00002 2.66146 R32 2.06575 -0.00016 0.00000 -0.00053 -0.00051 2.06525 R33 2.06605 -0.00010 0.00000 -0.00014 -0.00015 2.06590 A1 2.09254 0.00007 0.00000 0.00027 0.00027 2.09281 A2 2.09529 0.00003 0.00000 -0.00190 -0.00192 2.09337 A3 2.15148 0.00004 0.00000 0.00379 0.00380 2.15528 A4 2.02901 -0.00009 0.00000 0.00002 0.00004 2.02905 A5 1.42877 -0.00010 0.00000 -0.00132 -0.00132 1.42745 A6 1.44980 -0.00001 0.00000 0.00161 0.00159 1.45139 A7 2.09511 0.00003 0.00000 -0.00202 -0.00202 2.09309 A8 2.09330 0.00007 0.00000 0.00321 0.00320 2.09650 A9 2.14728 0.00012 0.00000 0.00372 0.00370 2.15098 A10 2.02971 -0.00011 0.00000 -0.00086 -0.00085 2.02886 A11 1.43114 -0.00008 0.00000 0.00025 0.00027 1.43140 A12 1.44873 -0.00005 0.00000 -0.00531 -0.00531 1.44342 A13 2.06470 -0.00005 0.00000 -0.00011 -0.00011 2.06459 A14 2.10904 -0.00003 0.00000 0.00028 0.00028 2.10932 A15 2.09693 0.00007 0.00000 -0.00013 -0.00013 2.09680 A16 1.57145 0.00002 0.00000 -0.00064 -0.00064 1.57081 A17 2.06759 0.00000 0.00000 0.00355 0.00355 2.07114 A18 2.06491 -0.00004 0.00000 -0.00153 -0.00155 2.06336 A19 2.10783 -0.00001 0.00000 0.00146 0.00147 2.10930 A20 2.09737 0.00005 0.00000 0.00019 0.00020 2.09757 A21 1.57383 0.00002 0.00000 0.00096 0.00095 1.57478 A22 2.06586 0.00002 0.00000 0.00190 0.00191 2.06777 A23 1.92202 0.00003 0.00000 -0.00014 -0.00015 1.92187 A24 1.87125 0.00013 0.00000 0.00333 0.00336 1.87462 A25 1.98342 -0.00003 0.00000 -0.00001 -0.00007 1.98335 A26 1.86119 -0.00002 0.00000 -0.00181 -0.00183 1.85935 A27 1.92112 -0.00002 0.00000 -0.00379 -0.00375 1.91737 A28 1.35366 0.00001 0.00000 0.00647 0.00645 1.36011 A29 1.90005 -0.00008 0.00000 0.00254 0.00256 1.90261 A30 2.75420 0.00006 0.00000 0.00327 0.00325 2.75745 A31 1.55835 0.00005 0.00000 -0.00753 -0.00753 1.55082 A32 1.98270 -0.00001 0.00000 -0.00050 -0.00059 1.98210 A33 1.86942 0.00012 0.00000 0.00658 0.00678 1.87620 A34 1.92223 0.00006 0.00000 -0.00069 -0.00075 1.92149 A35 1.89824 -0.00009 0.00000 0.00622 0.00599 1.90423 A36 1.92231 -0.00005 0.00000 -0.00548 -0.00539 1.91692 A37 1.54064 0.00009 0.00000 0.00857 0.00855 1.54920 A38 1.86429 -0.00003 0.00000 -0.00602 -0.00599 1.85831 A39 2.76167 0.00004 0.00000 0.00187 0.00120 2.76287 A40 1.37011 0.00001 0.00000 -0.01789 -0.01786 1.35226 A41 1.88427 -0.00002 0.00000 0.00028 0.00027 1.88454 A42 1.90273 -0.00011 0.00000 -0.00042 -0.00043 1.90231 A43 2.02761 0.00015 0.00000 0.00054 0.00054 2.02815 A44 2.35276 -0.00004 0.00000 -0.00009 -0.00008 2.35268 A45 1.90301 -0.00009 0.00000 -0.00035 -0.00036 1.90264 A46 2.02820 0.00011 0.00000 0.00087 0.00088 2.02907 A47 2.35190 -0.00002 0.00000 -0.00048 -0.00047 2.35142 A48 1.74885 -0.00016 0.00000 -0.00088 -0.00089 1.74796 A49 1.87921 -0.00004 0.00000 -0.00182 -0.00181 1.87740 A50 0.84514 -0.00001 0.00000 -0.00128 -0.00128 0.84386 A51 0.95344 0.00007 0.00000 0.00243 0.00242 0.95586 A52 1.42851 -0.00010 0.00000 -0.00148 -0.00148 1.42703 A53 1.56815 0.00001 0.00000 -0.00009 -0.00008 1.56806 A54 2.08770 -0.00008 0.00000 -0.00306 -0.00307 2.08464 A55 0.85740 0.00010 0.00000 0.00179 0.00179 0.85918 A56 1.56989 -0.00015 0.00000 0.00015 0.00015 1.57004 A57 2.31742 0.00000 0.00000 -0.00207 -0.00207 2.31535 A58 1.29834 -0.00007 0.00000 -0.00288 -0.00288 1.29546 A59 2.31964 -0.00004 0.00000 0.00197 0.00197 2.32161 A60 1.59542 -0.00008 0.00000 -0.00293 -0.00293 1.59249 A61 1.31383 -0.00008 0.00000 -0.00182 -0.00181 1.31202 A62 1.86798 0.00012 0.00000 0.00025 0.00025 1.86824 A63 2.10355 -0.00004 0.00000 -0.00093 -0.00095 2.10260 A64 2.19586 0.00002 0.00000 0.00298 0.00298 2.19884 A65 1.75498 -0.00012 0.00000 -0.00266 -0.00266 1.75232 A66 1.87683 -0.00005 0.00000 0.00115 0.00113 1.87796 A67 0.84586 0.00006 0.00000 0.00074 0.00074 0.84660 A68 0.95640 0.00007 0.00000 -0.00032 -0.00033 0.95607 A69 1.43010 -0.00009 0.00000 -0.00120 -0.00119 1.42891 A70 1.56975 -0.00005 0.00000 -0.00021 -0.00021 1.56953 A71 2.09069 -0.00005 0.00000 -0.00099 -0.00099 2.08970 A72 0.85997 0.00007 0.00000 0.00084 0.00086 0.86083 A73 1.57810 -0.00012 0.00000 -0.00360 -0.00360 1.57449 A74 2.31606 0.00000 0.00000 0.00201 0.00199 2.31806 A75 1.29768 -0.00012 0.00000 -0.00094 -0.00093 1.29675 A76 2.32769 -0.00004 0.00000 -0.00243 -0.00242 2.32526 A77 1.58872 -0.00006 0.00000 0.00199 0.00196 1.59068 A78 1.31971 -0.00008 0.00000 -0.00133 -0.00132 1.31839 A79 1.86677 0.00010 0.00000 0.00022 0.00023 1.86700 A80 2.10131 -0.00004 0.00000 -0.00037 -0.00038 2.10093 A81 2.19581 0.00005 0.00000 0.00132 0.00131 2.19712 D1 -2.95852 0.00002 0.00000 -0.00064 -0.00065 -2.95917 D2 0.01033 0.00005 0.00000 0.00015 0.00014 0.01048 D3 0.58048 0.00001 0.00000 0.00395 0.00391 0.58439 D4 -2.73385 0.00003 0.00000 0.00474 0.00471 -2.72915 D5 -1.20478 -0.00003 0.00000 0.00041 0.00041 -1.20437 D6 1.76408 -0.00001 0.00000 0.00121 0.00121 1.76528 D7 -2.70840 0.00002 0.00000 -0.01274 -0.01272 -2.72112 D8 1.55642 -0.00004 0.00000 -0.01237 -0.01234 1.54408 D9 -0.54393 -0.00001 0.00000 -0.01784 -0.01783 -0.56176 D10 0.81665 -0.00003 0.00000 -0.00838 -0.00839 0.80826 D11 -1.20172 -0.00008 0.00000 -0.00802 -0.00801 -1.20972 D12 2.98112 -0.00006 0.00000 -0.01349 -0.01350 2.96762 D13 -0.53340 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-0.00008 0.00000 -0.01500 -0.01503 1.93157 D105 -0.26610 -0.00013 0.00000 -0.01934 -0.01937 -0.28548 D106 -0.00647 0.00000 0.00000 -0.00203 -0.00203 -0.00850 D107 3.12386 0.00006 0.00000 0.00039 0.00039 3.12425 D108 0.00630 0.00000 0.00000 0.00370 0.00370 0.01000 D109 -3.12316 -0.00008 0.00000 0.00016 0.00016 -3.12301 D110 -1.95393 0.00008 0.00000 0.00177 0.00175 -1.95218 D111 -1.51996 0.00004 0.00000 0.00010 0.00009 -1.51986 D112 -2.35617 0.00003 0.00000 0.00162 0.00162 -2.35456 D113 -1.89216 0.00001 0.00000 0.00239 0.00239 -1.88977 D114 0.00415 0.00000 0.00000 -0.00050 -0.00050 0.00365 D115 2.67449 0.00020 0.00000 0.00473 0.00473 2.67922 D116 1.20192 0.00000 0.00000 -0.00130 -0.00131 1.20061 D117 1.63589 -0.00004 0.00000 -0.00297 -0.00297 1.63292 D118 0.79967 -0.00005 0.00000 -0.00145 -0.00145 0.79822 D119 1.26368 -0.00006 0.00000 -0.00067 -0.00067 1.26301 D120 -3.12319 -0.00008 0.00000 -0.00357 -0.00356 -3.12675 D121 -0.45285 0.00012 0.00000 0.00166 0.00166 -0.45118 D122 1.95386 -0.00007 0.00000 -0.00377 -0.00378 1.95008 D123 1.52279 -0.00009 0.00000 -0.00465 -0.00465 1.51814 D124 2.35836 -0.00002 0.00000 -0.00335 -0.00335 2.35501 D125 1.88628 -0.00001 0.00000 -0.00231 -0.00233 1.88395 D126 -0.00370 0.00000 0.00000 -0.00402 -0.00402 -0.00772 D127 -2.66759 -0.00022 0.00000 -0.00659 -0.00659 -2.67418 D128 -1.20305 0.00003 0.00000 0.00071 0.00071 -1.20235 D129 -1.63413 0.00000 0.00000 -0.00017 -0.00017 -1.63430 D130 -0.79856 0.00008 0.00000 0.00114 0.00113 -0.79742 D131 -1.27063 0.00008 0.00000 0.00217 0.00216 -1.26848 D132 3.12257 0.00010 0.00000 0.00046 0.00047 3.12304 D133 0.45868 -0.00012 0.00000 -0.00211 -0.00210 0.45658 D134 -0.00567 -0.00004 0.00000 0.00346 0.00345 -0.00222 D135 0.44348 -0.00003 0.00000 0.00236 0.00235 0.44583 D136 -0.00006 -0.00008 0.00000 0.00495 0.00494 0.00489 D137 -0.51278 -0.00011 0.00000 0.00271 0.00271 -0.51007 D138 1.86682 -0.00015 0.00000 0.00103 0.00102 1.86784 D139 -1.78570 0.00006 0.00000 0.00315 0.00315 -1.78255 D140 -0.45164 0.00000 0.00000 0.00352 0.00352 -0.44812 D141 -0.00249 0.00001 0.00000 0.00242 0.00241 -0.00008 D142 -0.44602 -0.00004 0.00000 0.00501 0.00500 -0.44102 D143 -0.95875 -0.00007 0.00000 0.00277 0.00277 -0.95598 D144 1.42085 -0.00011 0.00000 0.00109 0.00109 1.42193 D145 -2.23167 0.00010 0.00000 0.00321 0.00322 -2.22846 D146 -0.01599 0.00001 0.00000 0.00436 0.00436 -0.01163 D147 0.43316 0.00002 0.00000 0.00326 0.00326 0.43642 D148 -0.01037 -0.00003 0.00000 0.00585 0.00585 -0.00452 D149 -0.52310 -0.00006 0.00000 0.00362 0.00362 -0.51948 D150 1.85650 -0.00010 0.00000 0.00193 0.00193 1.85843 D151 -1.79602 0.00011 0.00000 0.00406 0.00406 -1.79196 D152 0.50150 0.00007 0.00000 0.00600 0.00600 0.50749 D153 0.95065 0.00008 0.00000 0.00490 0.00489 0.95554 D154 0.50711 0.00003 0.00000 0.00749 0.00749 0.51460 D155 -0.00561 0.00000 0.00000 0.00526 0.00525 -0.00036 D156 2.37399 -0.00004 0.00000 0.00357 0.00357 2.37755 D157 -1.27854 0.00017 0.00000 0.00570 0.00570 -1.27284 D158 -1.87276 0.00011 0.00000 0.00511 0.00510 -1.86766 D159 -1.42360 0.00011 0.00000 0.00400 0.00399 -1.41961 D160 -1.86714 0.00007 0.00000 0.00660 0.00659 -1.86055 D161 -2.37986 0.00004 0.00000 0.00436 0.00435 -2.37551 D162 -0.00027 0.00000 0.00000 0.00267 0.00267 0.00240 D163 2.63040 0.00020 0.00000 0.00480 0.00480 2.63520 D164 1.77207 -0.00009 0.00000 0.00094 0.00093 1.77301 D165 2.22123 -0.00008 0.00000 -0.00016 -0.00017 2.22106 D166 1.77769 -0.00013 0.00000 0.00243 0.00242 1.78011 D167 1.26497 -0.00015 0.00000 0.00020 0.00019 1.26515 D168 -2.63862 -0.00020 0.00000 -0.00149 -0.00150 -2.64012 D169 -0.00796 0.00001 0.00000 0.00064 0.00063 -0.00733 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.059384 0.001800 NO RMS Displacement 0.006606 0.001200 NO Predicted change in Energy=-3.954942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318346 -1.357271 0.280298 2 6 0 1.322896 1.358865 0.285312 3 6 0 0.881661 0.698625 1.428497 4 6 0 0.880226 -0.698962 1.427319 5 1 0 1.169602 -2.445082 0.180091 6 1 0 1.173728 2.446569 0.186351 7 1 0 0.396647 1.251062 2.247686 8 1 0 0.393505 -1.252523 2.244757 9 6 0 2.401522 -0.759917 -0.552973 10 1 0 2.333777 -1.142297 -1.606049 11 1 0 3.384035 -1.126206 -0.141539 12 6 0 2.401196 0.761908 -0.554581 13 1 0 3.386625 1.131164 -0.153255 14 1 0 2.324178 1.141634 -1.608238 15 8 0 -2.146549 0.000679 0.264773 16 6 0 -1.464412 1.139563 -0.208427 17 6 0 -1.467431 -1.139980 -0.206664 18 6 0 -0.288553 0.701911 -1.009915 19 8 0 -1.941300 2.220179 0.099544 20 6 0 -0.288526 -0.706470 -1.007556 21 8 0 -1.946827 -2.219529 0.101091 22 1 0 0.114315 1.342732 -1.798228 23 1 0 0.109211 -1.348603 -1.797887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716145 0.000000 3 C 2.394946 1.391932 0.000000 4 C 1.393189 2.394742 1.397589 0.000000 5 H 1.102497 3.808489 3.394749 2.165237 0.000000 6 H 3.807747 1.102335 2.164148 3.394188 4.891657 7 H 3.394635 2.172665 1.100680 2.170126 4.305101 8 H 2.173799 3.394487 2.170612 1.100696 2.507463 9 C 1.491457 2.520991 2.891980 2.497922 2.212418 10 H 2.153049 3.294683 3.834854 3.392739 2.498569 11 H 2.120946 3.256697 3.472305 2.985450 2.597421 12 C 2.522005 1.491479 2.499118 2.894032 3.513026 13 H 3.264668 2.122067 2.993973 3.482760 4.220882 14 H 3.289801 2.152971 3.390998 3.832414 4.170815 15 O 3.721527 3.725874 3.318348 3.316983 4.121380 16 C 3.770514 2.839183 2.894478 3.398995 4.465272 17 C 2.836353 3.777855 3.401830 2.894113 2.967628 18 C 2.913246 2.169325 2.704674 3.044437 3.666864 19 O 4.843151 3.381028 3.471361 4.271461 5.607928 20 C 2.159664 2.921266 3.045978 2.700862 2.561136 21 O 3.381857 4.850766 4.275275 3.473217 3.125579 22 H 3.613859 2.408748 3.378675 3.893493 4.401694 23 H 2.404357 3.625346 3.898381 3.379120 2.497817 6 7 8 9 10 6 H 0.000000 7 H 2.506431 0.000000 8 H 4.304540 2.503589 0.000000 9 C 3.512211 3.988390 3.478806 0.000000 10 H 4.175927 4.932739 4.313411 1.122396 0.000000 11 H 4.213988 4.503809 3.828007 1.126401 1.802246 12 C 2.212180 3.479970 3.990620 1.521826 2.176264 13 H 2.596640 3.836518 4.515661 2.169421 2.896156 14 H 2.499388 4.312250 4.930016 2.176111 2.283952 15 O 4.124653 3.458793 3.455825 4.683179 4.987954 16 C 2.970505 3.083580 3.897697 4.321132 4.646124 17 C 4.471411 3.900731 3.079807 3.902970 4.050613 18 C 2.571604 3.373875 3.857189 3.095519 3.260842 19 O 3.124450 3.319593 4.702437 5.307245 5.700138 20 C 3.674949 3.859792 3.367623 2.728711 2.724814 21 O 5.614054 4.705820 3.317764 4.633185 4.732687 22 H 2.505866 4.056789 4.812382 3.347104 3.337411 23 H 4.412904 4.817420 4.053766 2.674146 2.242334 11 12 13 14 15 11 H 0.000000 12 C 2.168307 0.000000 13 H 2.257402 1.126270 0.000000 14 H 2.901310 1.122638 1.801632 0.000000 15 O 5.658827 4.683246 5.662928 4.979693 0.000000 16 C 5.352161 3.899406 4.851358 4.038922 1.409356 17 C 4.851923 4.324869 5.359366 4.641817 1.408743 18 C 4.193327 2.728676 3.798033 2.716194 2.359810 19 O 6.294093 4.627278 5.443955 4.719542 2.235085 20 C 3.796561 3.097728 4.196840 3.256152 2.360324 21 O 5.447230 5.312643 6.303772 5.697429 2.235174 22 H 4.419428 2.667177 3.668611 2.227112 3.341943 23 H 3.676605 3.354588 4.426681 3.338162 3.341193 16 17 18 19 20 16 C 0.000000 17 C 2.279546 0.000000 18 C 1.488814 2.329705 0.000000 19 O 1.220655 3.407196 2.503519 0.000000 20 C 2.330054 1.489690 1.408383 3.538729 0.000000 21 O 3.407642 1.220639 3.538222 4.439711 2.503679 22 H 2.249694 3.346469 1.092882 2.932065 2.233086 23 H 3.345690 2.249736 2.232425 4.532222 1.093230 21 22 23 21 O 0.000000 22 H 4.532706 0.000000 23 H 2.931197 2.691340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302882 -1.359978 0.296513 2 6 0 1.313180 1.356144 0.300839 3 6 0 0.849663 0.697221 1.435937 4 6 0 0.845245 -0.700361 1.435130 5 1 0 1.153659 -2.447500 0.193907 6 1 0 1.168189 2.444133 0.198854 7 1 0 0.350916 1.250961 2.245950 8 1 0 0.342444 -1.252612 2.243674 9 6 0 2.402420 -0.765218 -0.516949 10 1 0 2.353151 -1.147792 -1.570980 11 1 0 3.376443 -1.133481 -0.087485 12 6 0 2.405395 0.756604 -0.518995 13 1 0 3.384101 1.123875 -0.099792 14 1 0 2.348504 1.136153 -1.573993 15 8 0 -2.158219 0.005395 0.217144 16 6 0 -1.465083 1.142661 -0.243806 17 6 0 -1.473035 -1.136870 -0.241452 18 6 0 -0.275686 0.702229 -1.023499 19 8 0 -1.945207 2.224396 0.055073 20 6 0 -0.278730 -0.706148 -1.020740 21 8 0 -1.960308 -2.215289 0.057777 22 1 0 0.142930 1.341930 -1.804482 23 1 0 0.132032 -1.349388 -1.803471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581143 0.8562205 0.6496997 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 468.4737213521 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.514784619516E-01 A.U. after 13 cycles Convg = 0.4843D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188548 0.000276611 0.000154286 2 6 0.000319685 -0.000075208 -0.000916270 3 6 0.000182055 -0.000345700 0.000381340 4 6 0.000109737 -0.000109481 -0.000414768 5 1 -0.000019558 0.000134772 -0.000167941 6 1 -0.000081656 -0.000062655 -0.000235871 7 1 0.000077915 0.000253232 -0.000092533 8 1 0.000161162 -0.000206411 -0.000120160 9 6 -0.000254794 -0.000865689 0.000584827 10 1 -0.000039480 -0.000228525 0.000099347 11 1 -0.000157578 -0.000141909 -0.000148245 12 6 -0.000657894 0.000844376 0.000567108 13 1 -0.000177918 0.000040046 -0.000023019 14 1 0.000022260 0.000250048 0.000185081 15 8 -0.000019663 0.000067212 0.000021670 16 6 -0.000036804 0.000033639 0.000245296 17 6 0.000250939 -0.000141259 0.000291862 18 6 -0.000239589 0.000117281 -0.000406392 19 8 0.000083846 -0.000254276 -0.000045868 20 6 -0.000562947 0.000130174 -0.000772248 21 8 0.000049177 0.000249568 -0.000025484 22 1 0.000359014 0.000237947 0.000376843 23 1 0.000443543 -0.000203791 0.000461139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916270 RMS 0.000319824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000871533 RMS 0.000105957 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 12 13 17 19 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 --- -0.04221 0.00055 0.00301 0.00944 0.00986 Eigenvalues --- 0.01061 0.01390 0.01581 0.01824 0.01844 Eigenvalues --- 0.02369 0.02510 0.02559 0.02690 0.02780 Eigenvalues --- 0.03258 0.03373 0.03577 0.03737 0.03922 Eigenvalues --- 0.04281 0.04951 0.05026 0.05099 0.05791 Eigenvalues --- 0.06022 0.06479 0.06816 0.07547 0.07939 Eigenvalues --- 0.08171 0.08709 0.09750 0.10268 0.12313 Eigenvalues --- 0.13020 0.15047 0.15412 0.20824 0.24137 Eigenvalues --- 0.24998 0.25053 0.25929 0.26053 0.27196 Eigenvalues --- 0.27299 0.28683 0.31025 0.31041 0.31202 Eigenvalues --- 0.31325 0.31440 0.31509 0.31818 0.33510 Eigenvalues --- 0.33802 0.34710 0.36279 0.43100 0.47327 Eigenvalues --- 0.58330 0.94897 1.01858 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35283 -0.33277 -0.20525 -0.19443 -0.16890 R24 R21 R5 R13 R15 1 -0.16816 -0.15884 -0.15380 -0.13839 -0.12513 RFO step: Lambda0=2.651070123D-07 Lambda=-3.53619628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265073 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00038 0.00000 -0.00034 -0.00034 2.63241 R2 2.08342 -0.00012 0.00000 -0.00036 -0.00036 2.08306 R3 2.81845 -0.00052 0.00000 -0.00219 -0.00219 2.81625 R4 4.08117 0.00010 0.00000 -0.00263 -0.00263 4.07855 R5 4.54358 -0.00008 0.00000 -0.01099 -0.01098 4.53259 R6 2.63037 0.00015 0.00000 0.00152 0.00153 2.63190 R7 2.08311 -0.00004 0.00000 -0.00007 -0.00007 2.08305 R8 2.81849 -0.00072 0.00000 -0.00298 -0.00298 2.81551 R9 4.09943 -0.00002 0.00000 -0.00285 -0.00285 4.09658 R10 4.55187 -0.00018 0.00000 -0.01125 -0.01124 4.54063 R11 2.64106 0.00014 0.00000 -0.00034 -0.00034 2.64072 R12 2.07998 0.00002 0.00000 -0.00001 -0.00001 2.07998 R13 5.11109 0.00004 0.00000 0.00599 0.00599 5.11708 R14 2.08001 -0.00006 0.00000 -0.00027 -0.00027 2.07974 R15 5.10389 -0.00010 0.00000 0.00371 0.00371 5.10760 R16 4.83984 -0.00002 0.00000 -0.00717 -0.00717 4.83267 R17 4.85963 -0.00008 0.00000 -0.00629 -0.00630 4.85333 R18 2.12102 -0.00001 0.00000 -0.00035 -0.00035 2.12067 R19 2.12859 -0.00015 0.00000 -0.00051 -0.00051 2.12808 R20 2.87583 0.00087 0.00000 0.00322 0.00322 2.87906 R21 5.15652 -0.00016 0.00000 0.00199 0.00199 5.15850 R22 2.12834 -0.00015 0.00000 -0.00068 -0.00068 2.12766 R23 2.12148 -0.00009 0.00000 -0.00021 -0.00021 2.12127 R24 5.15645 -0.00022 0.00000 -0.00460 -0.00461 5.15185 R25 2.66330 -0.00010 0.00000 -0.00046 -0.00046 2.66284 R26 2.66214 -0.00001 0.00000 -0.00034 -0.00035 2.66179 R27 2.81345 0.00002 0.00000 -0.00013 -0.00013 2.81332 R28 2.30670 -0.00027 0.00000 -0.00033 -0.00033 2.30637 R29 2.81511 -0.00007 0.00000 -0.00034 -0.00034 2.81477 R30 2.30667 -0.00025 0.00000 -0.00031 -0.00031 2.30637 R31 2.66146 0.00014 0.00000 0.00071 0.00070 2.66216 R32 2.06525 0.00008 0.00000 -0.00011 -0.00011 2.06514 R33 2.06590 -0.00002 0.00000 -0.00020 -0.00019 2.06571 A1 2.09281 0.00006 0.00000 0.00106 0.00107 2.09388 A2 2.09337 0.00001 0.00000 -0.00215 -0.00217 2.09120 A3 2.15528 0.00003 0.00000 0.00412 0.00412 2.15940 A4 2.02905 -0.00008 0.00000 -0.00005 -0.00004 2.02901 A5 1.42745 -0.00005 0.00000 -0.00335 -0.00335 1.42410 A6 1.45139 0.00003 0.00000 0.00202 0.00202 1.45342 A7 2.09309 0.00004 0.00000 0.00040 0.00040 2.09350 A8 2.09650 -0.00013 0.00000 -0.00137 -0.00138 2.09513 A9 2.15098 0.00002 0.00000 0.00474 0.00474 2.15572 A10 2.02886 0.00007 0.00000 0.00042 0.00042 2.02928 A11 1.43140 -0.00005 0.00000 -0.00311 -0.00311 1.42829 A12 1.44342 0.00011 0.00000 -0.00015 -0.00015 1.44327 A13 2.06459 0.00002 0.00000 -0.00036 -0.00036 2.06422 A14 2.10932 -0.00009 0.00000 -0.00182 -0.00181 2.10751 A15 2.09680 0.00007 0.00000 0.00202 0.00202 2.09881 A16 1.57081 0.00000 0.00000 -0.00044 -0.00044 1.57037 A17 2.07114 -0.00005 0.00000 0.00177 0.00177 2.07291 A18 2.06336 0.00006 0.00000 -0.00028 -0.00029 2.06308 A19 2.10930 -0.00009 0.00000 -0.00150 -0.00149 2.10781 A20 2.09757 0.00002 0.00000 0.00196 0.00196 2.09953 A21 1.57478 0.00000 0.00000 0.00064 0.00064 1.57542 A22 2.06777 -0.00004 0.00000 0.00161 0.00161 2.06938 A23 1.92187 0.00001 0.00000 -0.00058 -0.00058 1.92129 A24 1.87462 -0.00008 0.00000 -0.00181 -0.00179 1.87282 A25 1.98335 -0.00008 0.00000 -0.00075 -0.00077 1.98258 A26 1.85935 -0.00002 0.00000 0.00058 0.00058 1.85994 A27 1.91737 0.00005 0.00000 0.00252 0.00253 1.91990 A28 1.36011 -0.00001 0.00000 0.00519 0.00520 1.36530 A29 1.90261 0.00013 0.00000 0.00003 0.00000 1.90261 A30 2.75745 -0.00002 0.00000 -0.00103 -0.00107 2.75638 A31 1.55082 -0.00011 0.00000 -0.00312 -0.00313 1.54769 A32 1.98210 0.00002 0.00000 -0.00021 -0.00021 1.98189 A33 1.87620 -0.00006 0.00000 -0.00007 -0.00006 1.87614 A34 1.92149 -0.00007 0.00000 -0.00119 -0.00119 1.92030 A35 1.90423 0.00004 0.00000 0.00053 0.00054 1.90477 A36 1.91692 0.00008 0.00000 0.00230 0.00231 1.91922 A37 1.54920 -0.00003 0.00000 0.00263 0.00263 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0.00000 0.00705 0.00705 -0.44413 D122 1.95008 0.00001 0.00000 -0.00074 -0.00073 1.94935 D123 1.51814 0.00008 0.00000 -0.00038 -0.00038 1.51775 D124 2.35501 0.00001 0.00000 0.00014 0.00014 2.35515 D125 1.88395 0.00002 0.00000 -0.00112 -0.00112 1.88283 D126 -0.00772 0.00003 0.00000 -0.00025 -0.00025 -0.00797 D127 -2.67418 -0.00012 0.00000 -0.00710 -0.00710 -2.68128 D128 -1.20235 0.00000 0.00000 -0.00173 -0.00173 -1.20408 D129 -1.63430 0.00007 0.00000 -0.00138 -0.00137 -1.63567 D130 -0.79742 0.00000 0.00000 -0.00085 -0.00085 -0.79828 D131 -1.26848 0.00001 0.00000 -0.00211 -0.00211 -1.27059 D132 3.12304 0.00002 0.00000 -0.00124 -0.00125 3.12179 D133 0.45658 -0.00013 0.00000 -0.00809 -0.00810 0.44848 D134 -0.00222 0.00006 0.00000 0.00084 0.00084 -0.00138 D135 0.44583 -0.00001 0.00000 -0.00015 -0.00016 0.44567 D136 0.00489 0.00004 0.00000 0.00095 0.00095 0.00583 D137 -0.51007 0.00013 0.00000 0.00156 0.00156 -0.50851 D138 1.86784 -0.00003 0.00000 -0.00143 -0.00143 1.86641 D139 -1.78255 0.00013 0.00000 0.00554 0.00554 -1.77701 D140 -0.44812 0.00005 0.00000 0.00156 0.00156 -0.44656 D141 -0.00008 -0.00001 0.00000 0.00057 0.00057 0.00049 D142 -0.44102 0.00003 0.00000 0.00167 0.00167 -0.43935 D143 -0.95598 0.00013 0.00000 0.00228 0.00228 -0.95369 D144 1.42193 -0.00003 0.00000 -0.00070 -0.00070 1.42123 D145 -2.22846 0.00013 0.00000 0.00627 0.00627 -2.22219 D146 -0.01163 0.00003 0.00000 0.00081 0.00081 -0.01082 D147 0.43642 -0.00003 0.00000 -0.00018 -0.00018 0.43624 D148 -0.00452 0.00001 0.00000 0.00092 0.00092 -0.00360 D149 -0.51948 0.00011 0.00000 0.00153 0.00153 -0.51795 D150 1.85843 -0.00005 0.00000 -0.00145 -0.00145 1.85698 D151 -1.79196 0.00010 0.00000 0.00552 0.00552 -1.78644 D152 0.50749 -0.00008 0.00000 0.00074 0.00074 0.50823 D153 0.95554 -0.00015 0.00000 -0.00025 -0.00025 0.95529 D154 0.51460 -0.00010 0.00000 0.00085 0.00085 0.51545 D155 -0.00036 0.00000 0.00000 0.00146 0.00146 0.00110 D156 2.37755 -0.00016 0.00000 -0.00153 -0.00153 2.37603 D157 -1.27284 -0.00001 0.00000 0.00544 0.00545 -1.26739 D158 -1.86766 0.00007 0.00000 0.00296 0.00296 -1.86470 D159 -1.41961 0.00000 0.00000 0.00197 0.00197 -1.41764 D160 -1.86055 0.00005 0.00000 0.00307 0.00307 -1.85748 D161 -2.37551 0.00014 0.00000 0.00368 0.00368 -2.37183 D162 0.00240 -0.00002 0.00000 0.00069 0.00069 0.00310 D163 2.63520 0.00014 0.00000 0.00766 0.00767 2.64286 D164 1.77301 -0.00005 0.00000 -0.00434 -0.00434 1.76866 D165 2.22106 -0.00011 0.00000 -0.00533 -0.00534 2.21572 D166 1.78011 -0.00007 0.00000 -0.00423 -0.00423 1.77588 D167 1.26515 0.00003 0.00000 -0.00362 -0.00362 1.26153 D168 -2.64012 -0.00013 0.00000 -0.00660 -0.00661 -2.64673 D169 -0.00733 0.00003 0.00000 0.00037 0.00036 -0.00696 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.020399 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-1.765771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315586 -1.357203 0.278173 2 6 0 1.321140 1.358250 0.283365 3 6 0 0.883897 0.697734 1.428904 4 6 0 0.880773 -0.699670 1.426679 5 1 0 1.164452 -2.444253 0.175413 6 1 0 1.170419 2.445647 0.183784 7 1 0 0.402780 1.252049 2.249117 8 1 0 0.396639 -1.255055 2.244221 9 6 0 2.401354 -0.761326 -0.550696 10 1 0 2.340448 -1.149062 -1.602033 11 1 0 3.381077 -1.124583 -0.130744 12 6 0 2.398083 0.762193 -0.556113 13 1 0 3.383061 1.134803 -0.157803 14 1 0 2.318617 1.141534 -1.609608 15 8 0 -2.145283 0.000721 0.265499 16 6 0 -1.463576 1.139626 -0.207544 17 6 0 -1.466670 -1.139278 -0.207709 18 6 0 -0.289179 0.703080 -1.011645 19 8 0 -1.940048 2.219674 0.102365 20 6 0 -0.288927 -0.705673 -1.009924 21 8 0 -1.946330 -2.218695 0.099453 22 1 0 0.116871 1.346849 -1.795830 23 1 0 0.112691 -1.349314 -1.796918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715463 0.000000 3 C 2.394432 1.392739 0.000000 4 C 1.393010 2.395020 1.397409 0.000000 5 H 1.102306 3.807260 3.394412 2.165574 0.000000 6 H 3.806790 1.102300 2.165091 3.394363 4.889911 7 H 3.395001 2.172291 1.100676 2.171195 4.306164 8 H 2.172612 3.395442 2.171531 1.100552 2.506730 9 C 1.490297 2.520936 2.889697 2.495191 2.211200 10 H 2.151474 3.298534 3.836506 3.392005 2.493953 11 H 2.118391 3.252581 3.462550 2.976178 2.597824 12 C 2.521838 1.489904 2.497440 2.893222 3.512587 13 H 3.267204 2.120395 2.992405 3.483865 4.224086 14 H 3.288384 2.150644 3.389385 3.830987 4.168485 15 O 3.717759 3.722807 3.318926 3.316007 4.115867 16 C 3.767468 2.836094 2.895489 3.398480 4.460647 17 C 2.832758 3.775008 3.402687 2.893954 2.961848 18 C 2.912673 2.167816 2.707843 3.046624 3.664404 19 O 4.839846 3.377893 3.471408 4.270059 5.603166 20 C 2.158274 2.919707 3.048434 2.702826 2.557341 21 O 3.378491 4.848166 4.275884 3.472964 3.119873 22 H 3.612520 2.402799 3.377660 3.893115 4.399509 23 H 2.398545 3.621992 3.897575 3.376916 2.489012 6 7 8 9 10 6 H 0.000000 7 H 2.505902 0.000000 8 H 4.305733 2.507117 0.000000 9 C 3.512739 3.985841 3.474796 0.000000 10 H 4.180915 4.934699 4.310835 1.122212 0.000000 11 H 4.210995 4.492480 3.816327 1.126131 1.802276 12 C 2.211023 3.477141 3.989604 1.523532 2.179488 13 H 2.594375 3.832634 4.516620 2.171041 2.896357 14 H 2.497063 4.309571 4.928451 2.179224 2.290713 15 O 4.120464 3.463119 3.457410 4.681752 4.993142 16 C 2.965933 3.087249 3.899493 4.320770 4.653310 17 C 4.467572 3.905034 3.081766 3.901551 4.054428 18 C 2.568271 3.378275 3.860739 3.097729 3.270157 19 O 3.119727 3.321699 4.703339 5.306658 5.707539 20 C 3.672254 3.864258 3.370650 2.729762 2.731447 21 O 5.610466 4.710143 3.319358 4.631304 4.734515 22 H 2.497236 4.056147 4.813542 3.348675 3.348347 23 H 4.409501 4.818884 4.052199 2.671475 2.245213 11 12 13 14 15 11 H 0.000000 12 C 2.169594 0.000000 13 H 2.259549 1.125909 0.000000 14 H 2.907085 1.122527 1.800229 0.000000 15 O 5.653669 4.679430 5.659321 4.974322 0.000000 16 C 5.348196 3.895686 4.846895 4.033704 1.409113 17 C 4.848380 4.321261 5.356662 4.636359 1.408560 18 C 4.193700 2.726239 3.794836 2.711162 2.359984 19 O 6.289099 4.623551 5.438761 4.714813 2.234387 20 C 3.797022 3.095254 4.194873 3.251319 2.360457 21 O 5.443467 5.309367 6.301947 5.692257 2.234494 22 H 4.419901 2.661325 3.660068 2.219125 3.343423 23 H 3.675457 3.349787 4.421861 3.332494 3.342844 16 17 18 19 20 16 C 0.000000 17 C 2.278907 0.000000 18 C 1.488744 2.329610 0.000000 19 O 1.220481 3.406288 2.503287 0.000000 20 C 2.329967 1.489511 1.408754 3.538509 0.000000 21 O 3.406702 1.220476 3.538002 4.438375 2.503385 22 H 2.250201 3.348218 1.092823 2.931873 2.234987 23 H 3.347470 2.250352 2.233937 4.534170 1.093129 21 22 23 21 O 0.000000 22 H 4.534534 0.000000 23 H 2.931146 2.696167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300681 -1.359287 0.295191 2 6 0 1.310991 1.356155 0.298393 3 6 0 0.851732 0.697334 1.436268 4 6 0 0.846153 -0.700063 1.435062 5 1 0 1.149506 -2.446150 0.190527 6 1 0 1.164055 2.443737 0.195240 7 1 0 0.356716 1.253160 2.247135 8 1 0 0.346186 -1.253934 2.244058 9 6 0 2.402460 -0.766001 -0.514178 10 1 0 2.360062 -1.154472 -1.566154 11 1 0 3.373704 -1.130656 -0.076134 12 6 0 2.402010 0.757517 -0.520827 13 1 0 3.380219 1.128700 -0.104891 14 1 0 2.342464 1.136153 -1.575889 15 8 0 -2.156948 0.004757 0.218300 16 6 0 -1.464687 1.142072 -0.243097 17 6 0 -1.471849 -1.136822 -0.241564 18 6 0 -0.276591 0.702801 -1.025291 19 8 0 -1.944806 2.223212 0.057231 20 6 0 -0.278887 -0.705949 -1.022481 21 8 0 -1.958963 -2.215141 0.057621 22 1 0 0.144854 1.345220 -1.802429 23 1 0 0.135879 -1.350932 -1.801517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581790 0.8569788 0.6502310 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 468.5484775382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.514939709502E-01 A.U. after 13 cycles Convg = 0.3207D-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 -0.000111064 -0.000102049 0.000221717 2 6 -0.000479502 -0.000134001 0.000212096 3 6 0.000005207 -0.000026954 0.000036127 4 6 -0.000152133 0.000207184 0.000103555 5 1 -0.000050535 -0.000063246 -0.000037267 6 1 -0.000076559 0.000006612 -0.000099830 7 1 0.000043949 0.000073833 -0.000029002 8 1 0.000022814 -0.000066988 0.000035109 9 6 0.000183261 0.000425255 0.000046379 10 1 0.000041080 0.000098825 -0.000051496 11 1 0.000137494 -0.000049449 -0.000223744 12 6 0.000082943 -0.000415887 -0.000269189 13 1 0.000119374 -0.000106233 0.000090559 14 1 0.000095356 -0.000078997 -0.000048573 15 8 0.000009987 0.000043550 0.000085729 16 6 -0.000071938 -0.000018429 -0.000072203 17 6 0.000150316 -0.000104213 0.000006747 18 6 0.000090757 -0.000172552 0.000077141 19 8 -0.000030856 0.000240994 0.000064530 20 6 -0.000145794 0.000473946 -0.000477252 21 8 -0.000042501 -0.000224503 0.000096008 22 1 0.000022714 0.000052408 0.000071156 23 1 0.000155630 -0.000059105 0.000161703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479502 RMS 0.000163553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452804 RMS 0.000056821 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 12 17 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 --- -0.04214 0.00051 0.00293 0.00934 0.00985 Eigenvalues --- 0.01075 0.01394 0.01463 0.01669 0.01830 Eigenvalues --- 0.02338 0.02505 0.02555 0.02692 0.02781 Eigenvalues --- 0.03261 0.03384 0.03580 0.03733 0.03919 Eigenvalues --- 0.04280 0.04956 0.05027 0.05094 0.05787 Eigenvalues --- 0.06038 0.06486 0.06832 0.07537 0.07948 Eigenvalues --- 0.08159 0.08683 0.09741 0.10253 0.12302 Eigenvalues --- 0.13017 0.15041 0.15407 0.20802 0.24123 Eigenvalues --- 0.24998 0.25052 0.25924 0.26051 0.27253 Eigenvalues --- 0.27325 0.28733 0.31034 0.31041 0.31208 Eigenvalues --- 0.31325 0.31435 0.31521 0.31818 0.33507 Eigenvalues --- 0.33802 0.34708 0.36250 0.43099 0.47329 Eigenvalues --- 0.58330 0.94897 1.01865 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R24 1 -0.35245 -0.33251 -0.20503 -0.19350 -0.16773 R10 R21 R5 R13 R15 1 -0.16651 -0.15952 -0.15190 -0.13953 -0.12644 RFO step: Lambda0=3.366986094D-08 Lambda=-7.18283373D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065272 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00009 0.00000 0.00077 0.00077 2.63317 R2 2.08306 0.00005 0.00000 0.00018 0.00018 2.08324 R3 2.81625 0.00025 0.00000 0.00113 0.00113 2.81739 R4 4.07855 0.00001 0.00000 0.00052 0.00052 4.07907 R5 4.53259 -0.00003 0.00000 -0.00272 -0.00272 4.52987 R6 2.63190 -0.00008 0.00000 0.00019 0.00019 2.63209 R7 2.08305 0.00006 0.00000 0.00016 0.00016 2.08321 R8 2.81551 0.00033 0.00000 0.00148 0.00148 2.81699 R9 4.09658 -0.00009 0.00000 -0.00283 -0.00283 4.09375 R10 4.54063 -0.00002 0.00000 -0.00456 -0.00456 4.53607 R11 2.64072 -0.00007 0.00000 -0.00040 -0.00040 2.64032 R12 2.07998 0.00000 0.00000 0.00002 0.00002 2.07999 R13 5.11708 0.00001 0.00000 0.00096 0.00096 5.11804 R14 2.07974 0.00005 0.00000 0.00011 0.00011 2.07985 R15 5.10760 0.00005 0.00000 0.00212 0.00212 5.10972 R16 4.83267 0.00002 0.00000 -0.00090 -0.00090 4.83177 R17 4.85333 -0.00009 0.00000 -0.00383 -0.00384 4.84949 R18 2.12067 0.00001 0.00000 0.00007 0.00007 2.12075 R19 2.12808 0.00005 0.00000 0.00014 0.00014 2.12822 R20 2.87906 -0.00045 0.00000 -0.00157 -0.00157 2.87749 R21 5.15850 0.00010 0.00000 0.00141 0.00141 5.15991 R22 2.12766 0.00010 0.00000 0.00031 0.00031 2.12797 R23 2.12127 0.00001 0.00000 0.00006 0.00006 2.12133 R24 5.15185 0.00008 0.00000 0.00043 0.00043 5.15227 R25 2.66284 0.00007 0.00000 0.00020 0.00020 2.66304 R26 2.66179 0.00014 0.00000 0.00037 0.00037 2.66216 R27 2.81332 0.00011 0.00000 0.00023 0.00023 2.81355 R28 2.30637 0.00024 0.00000 0.00025 0.00025 2.30662 R29 2.81477 0.00007 0.00000 0.00003 0.00003 2.81479 R30 2.30637 0.00024 0.00000 0.00025 0.00025 2.30661 R31 2.66216 -0.00015 0.00000 -0.00036 -0.00036 2.66180 R32 2.06514 -0.00003 0.00000 -0.00007 -0.00008 2.06506 R33 2.06571 -0.00002 0.00000 -0.00010 -0.00010 2.06562 A1 2.09388 0.00002 0.00000 0.00006 0.00006 2.09394 A2 2.09120 0.00004 0.00000 0.00004 0.00004 2.09124 A3 2.15940 -0.00001 0.00000 0.00083 0.00083 2.16023 A4 2.02901 -0.00004 0.00000 -0.00005 -0.00005 2.02896 A5 1.42410 -0.00001 0.00000 -0.00100 -0.00100 1.42310 A6 1.45342 -0.00004 0.00000 -0.00001 -0.00001 1.45341 A7 2.09350 0.00001 0.00000 -0.00036 -0.00036 2.09313 A8 2.09513 0.00003 0.00000 -0.00023 -0.00023 2.09489 A9 2.15572 0.00006 0.00000 0.00201 0.00201 2.15774 A10 2.02928 -0.00004 0.00000 -0.00004 -0.00004 2.02924 A11 1.42829 -0.00004 0.00000 -0.00114 -0.00114 1.42716 A12 1.44327 -0.00002 0.00000 0.00071 0.00071 1.44398 A13 2.06422 -0.00003 0.00000 -0.00048 -0.00048 2.06374 A14 2.10751 -0.00001 0.00000 -0.00044 -0.00044 2.10706 A15 2.09881 0.00004 0.00000 0.00085 0.00085 2.09967 A16 1.57037 0.00001 0.00000 0.00035 0.00034 1.57071 A17 2.07291 0.00000 0.00000 0.00013 0.00012 2.07303 A18 2.06308 -0.00003 0.00000 -0.00039 -0.00039 2.06269 A19 2.10781 -0.00001 0.00000 -0.00031 -0.00031 2.10750 A20 2.09953 0.00004 0.00000 0.00072 0.00072 2.10025 A21 1.57542 -0.00002 0.00000 -0.00034 -0.00034 1.57508 A22 2.06938 0.00002 0.00000 0.00058 0.00058 2.06996 A23 1.92129 0.00004 0.00000 0.00063 0.00063 1.92192 A24 1.87282 0.00007 0.00000 0.00079 0.00078 1.87361 A25 1.98258 -0.00003 0.00000 -0.00039 -0.00039 1.98219 A26 1.85994 -0.00003 0.00000 -0.00019 -0.00019 1.85975 A27 1.91990 -0.00003 0.00000 -0.00068 -0.00068 1.91922 A28 1.36530 0.00002 0.00000 0.00036 0.00036 1.36566 A29 1.90261 -0.00002 0.00000 -0.00011 -0.00011 1.90250 A30 2.75638 0.00005 0.00000 0.00061 0.00061 2.75699 A31 1.54769 -0.00001 0.00000 -0.00038 -0.00038 1.54731 A32 1.98189 0.00003 0.00000 -0.00016 -0.00016 1.98173 A33 1.87614 0.00006 0.00000 0.00072 0.00072 1.87687 A34 1.92030 0.00002 0.00000 0.00075 0.00075 1.92104 A35 1.90477 -0.00007 0.00000 -0.00047 -0.00047 1.90430 A36 1.91922 -0.00003 0.00000 -0.00086 -0.00086 1.91836 A37 1.55182 0.00007 0.00000 0.00062 0.00062 1.55245 A38 1.85679 0.00000 0.00000 0.00007 0.00007 1.85685 A39 2.76144 0.00001 0.00000 -0.00033 -0.00033 2.76111 A40 1.34973 0.00001 0.00000 0.00066 0.00066 1.35039 A41 1.88419 0.00001 0.00000 0.00019 0.00019 1.88437 A42 1.90281 -0.00006 0.00000 -0.00027 -0.00027 1.90254 A43 2.02766 0.00010 0.00000 0.00043 0.00043 2.02809 A44 2.35266 -0.00003 0.00000 -0.00014 -0.00014 2.35252 A45 1.90315 -0.00005 0.00000 -0.00032 -0.00032 1.90284 A46 2.02851 0.00005 0.00000 0.00028 0.00028 2.02879 A47 2.35147 0.00000 0.00000 0.00005 0.00005 2.35152 A48 1.74640 -0.00005 0.00000 -0.00045 -0.00045 1.74595 A49 1.87692 -0.00002 0.00000 -0.00014 -0.00014 1.87678 A50 0.84413 0.00000 0.00000 0.00018 0.00018 0.84431 A51 0.95504 0.00005 0.00000 0.00011 0.00011 0.95515 A52 1.42580 -0.00003 0.00000 -0.00046 -0.00046 1.42535 A53 1.56764 0.00001 0.00000 0.00009 0.00009 1.56774 A54 2.07938 0.00001 0.00000 -0.00127 -0.00127 2.07811 A55 0.85968 0.00007 0.00000 0.00057 0.00057 0.86025 A56 1.56875 -0.00005 0.00000 -0.00053 -0.00053 1.56823 A57 2.31560 0.00000 0.00000 0.00032 0.00032 2.31592 A58 1.29027 0.00001 0.00000 -0.00138 -0.00138 1.28890 A59 2.31988 0.00002 0.00000 -0.00022 -0.00022 2.31966 A60 1.59210 -0.00006 0.00000 -0.00030 -0.00030 1.59180 A61 1.30869 0.00000 0.00000 -0.00084 -0.00084 1.30784 A62 1.86786 0.00007 0.00000 0.00012 0.00012 1.86798 A63 2.10359 -0.00002 0.00000 0.00010 0.00009 2.10369 A64 2.20173 -0.00003 0.00000 0.00063 0.00063 2.20236 A65 1.75027 -0.00007 0.00000 -0.00110 -0.00110 1.74917 A66 1.87836 0.00001 0.00000 -0.00009 -0.00009 1.87827 A67 0.84693 0.00002 0.00000 0.00005 0.00005 0.84698 A68 0.95437 0.00006 0.00000 0.00002 0.00002 0.95439 A69 1.42761 -0.00007 0.00000 -0.00092 -0.00092 1.42669 A70 1.56975 0.00000 0.00000 -0.00010 -0.00010 1.56965 A71 2.08442 0.00000 0.00000 -0.00181 -0.00181 2.08262 A72 0.86067 0.00003 0.00000 0.00016 0.00016 0.86083 A73 1.57262 -0.00007 0.00000 -0.00109 -0.00109 1.57153 A74 2.31925 0.00002 0.00000 0.00009 0.00009 2.31934 A75 1.29179 -0.00003 0.00000 -0.00174 -0.00174 1.29006 A76 2.32227 -0.00002 0.00000 -0.00100 -0.00100 2.32126 A77 1.59157 0.00000 0.00000 0.00005 0.00005 1.59162 A78 1.31504 -0.00005 0.00000 -0.00149 -0.00149 1.31355 A79 1.86672 0.00004 0.00000 0.00027 0.00026 1.86698 A80 2.10232 -0.00001 0.00000 0.00025 0.00025 2.10256 A81 2.19937 0.00000 0.00000 0.00096 0.00096 2.20033 D1 -2.95739 0.00002 0.00000 0.00117 0.00117 -2.95623 D2 0.01364 0.00003 0.00000 0.00140 0.00140 0.01504 D3 0.58939 -0.00001 0.00000 0.00104 0.00104 0.59043 D4 -2.72275 0.00000 0.00000 0.00127 0.00127 -2.72148 D5 -1.20350 0.00001 0.00000 0.00040 0.00040 -1.20310 D6 1.76753 0.00002 0.00000 0.00064 0.00064 1.76817 D7 -2.73311 0.00004 0.00000 -0.00038 -0.00038 -2.73349 D8 1.53270 0.00002 0.00000 -0.00092 -0.00092 1.53178 D9 -0.57143 0.00001 0.00000 -0.00108 -0.00108 -0.57251 D10 0.79911 0.00000 0.00000 -0.00053 -0.00053 0.79858 D11 -1.21827 -0.00003 0.00000 -0.00106 -0.00106 -1.21933 D12 2.96079 -0.00003 0.00000 -0.00123 -0.00123 2.95956 D13 -0.54755 0.00002 0.00000 0.00061 0.00061 -0.54694 D14 -2.56492 0.00000 0.00000 0.00007 0.00007 -2.56485 D15 1.61414 -0.00001 0.00000 -0.00009 -0.00009 1.61404 D16 2.95290 0.00002 0.00000 -0.00029 -0.00029 2.95262 D17 -0.01893 0.00002 0.00000 0.00008 0.00008 -0.01884 D18 -0.58299 0.00000 0.00000 -0.00213 -0.00213 -0.58512 D19 2.72837 0.00000 0.00000 -0.00176 -0.00176 2.72660 D20 1.19608 0.00002 0.00000 0.00015 0.00015 1.19623 D21 -1.77575 0.00003 0.00000 0.00052 0.00052 -1.77523 D22 0.54988 0.00002 0.00000 0.00206 0.00206 0.55194 D23 -1.55883 0.00006 0.00000 0.00225 0.00225 -1.55658 D24 2.70940 0.00002 0.00000 0.00138 0.00138 2.71078 D25 -2.97202 0.00002 0.00000 0.00021 0.00021 -2.97181 D26 1.20246 0.00005 0.00000 0.00040 0.00040 1.20286 D27 -0.81250 0.00001 0.00000 -0.00047 -0.00047 -0.81297 D28 -1.62607 -0.00003 0.00000 -0.00070 -0.00070 -1.62677 D29 2.54841 0.00000 0.00000 -0.00051 -0.00051 2.54790 D30 0.53345 -0.00004 0.00000 -0.00138 -0.00138 0.53207 D31 0.00014 0.00002 0.00000 0.00065 0.00065 0.00079 D32 -2.97173 0.00002 0.00000 0.00052 0.00052 -2.97121 D33 -0.81075 0.00004 0.00000 0.00128 0.00128 -0.80948 D34 2.97285 0.00001 0.00000 0.00015 0.00015 2.97300 D35 0.00097 0.00001 0.00000 0.00002 0.00002 0.00099 D36 2.16195 0.00003 0.00000 0.00078 0.00078 2.16273 D37 0.81139 0.00000 0.00000 -0.00058 -0.00058 0.81082 D38 -2.16048 -0.00001 0.00000 -0.00071 -0.00071 -2.16119 D39 0.00050 0.00001 0.00000 0.00005 0.00005 0.00055 D40 -2.71438 0.00001 0.00000 -0.00031 -0.00031 -2.71469 D41 -1.60008 0.00007 0.00000 0.00034 0.00034 -1.59975 D42 1.87063 0.00005 0.00000 0.00004 0.00004 1.87067 D43 -0.00096 -0.00002 0.00000 -0.00009 -0.00010 -0.00105 D44 -2.31085 0.00000 0.00000 -0.00031 -0.00031 -2.31116 D45 1.38598 -0.00004 0.00000 -0.00162 -0.00162 1.38436 D46 2.50028 0.00002 0.00000 -0.00097 -0.00097 2.49931 D47 -0.31219 0.00000 0.00000 -0.00127 -0.00127 -0.31346 D48 -2.18378 -0.00007 0.00000 -0.00140 -0.00140 -2.18519 D49 1.78951 -0.00005 0.00000 -0.00162 -0.00162 1.78789 D50 2.71113 -0.00002 0.00000 0.00024 0.00024 2.71137 D51 1.59603 -0.00002 0.00000 0.00004 0.00004 1.59607 D52 -1.87099 -0.00006 0.00000 -0.00042 -0.00042 -1.87141 D53 -0.00096 -0.00002 0.00000 -0.00009 -0.00010 -0.00105 D54 2.31014 -0.00001 0.00000 0.00011 0.00011 2.31025 D55 -1.38634 0.00001 0.00000 0.00110 0.00110 -1.38524 D56 -2.50144 0.00002 0.00000 0.00090 0.00090 -2.50054 D57 0.31472 -0.00002 0.00000 0.00044 0.00044 0.31516 D58 2.18475 0.00002 0.00000 0.00077 0.00077 2.18552 D59 -1.78733 0.00002 0.00000 0.00097 0.00097 -1.78636 D60 0.01370 -0.00001 0.00000 -0.00039 -0.00039 0.01331 D61 2.10623 0.00003 0.00000 0.00009 0.00009 2.10632 D62 -2.14640 -0.00003 0.00000 -0.00059 -0.00059 -2.14699 D63 -0.81820 0.00002 0.00000 0.00044 0.00044 -0.81776 D64 2.17613 0.00000 0.00000 -0.00038 -0.00038 2.17575 D65 -2.01452 0.00004 0.00000 0.00010 0.00010 -2.01442 D66 0.01604 -0.00002 0.00000 -0.00058 -0.00058 0.01546 D67 1.34424 0.00002 0.00000 0.00045 0.00045 1.34469 D68 -2.07356 -0.00006 0.00000 -0.00106 -0.00106 -2.07461 D69 0.01897 -0.00002 0.00000 -0.00058 -0.00058 0.01839 D70 2.04953 -0.00008 0.00000 -0.00126 -0.00126 2.04827 D71 -2.90545 -0.00004 0.00000 -0.00022 -0.00022 -2.90568 D72 0.83292 -0.00002 0.00000 -0.00069 -0.00069 0.83222 D73 2.92544 0.00002 0.00000 -0.00021 -0.00021 2.92523 D74 -1.32718 -0.00004 0.00000 -0.00089 -0.00089 -1.32807 D75 0.00102 0.00000 0.00000 0.00014 0.00014 0.00116 D76 2.79343 0.00003 0.00000 0.00053 0.00053 2.79396 D77 1.70205 0.00004 0.00000 0.00053 0.00053 1.70259 D78 2.34553 -0.00002 0.00000 0.00039 0.00039 2.34592 D79 -1.93496 0.00003 0.00000 0.00037 0.00037 -1.93458 D80 0.28242 0.00004 0.00000 0.00162 0.00162 0.28404 D81 0.95851 0.00002 0.00000 -0.00012 -0.00012 0.95839 D82 -0.13286 0.00004 0.00000 -0.00012 -0.00012 -0.13299 D83 0.51061 -0.00002 0.00000 -0.00026 -0.00026 0.51034 D84 2.51331 0.00003 0.00000 -0.00028 -0.00028 2.51303 D85 -1.55250 0.00004 0.00000 0.00096 0.00096 -1.55153 D86 -1.55677 -0.00001 0.00000 -0.00012 -0.00012 -1.55688 D87 -2.64815 0.00001 0.00000 -0.00012 -0.00012 -2.64826 D88 -2.00467 -0.00005 0.00000 -0.00026 -0.00026 -2.00493 D89 -0.00197 0.00000 0.00000 -0.00028 -0.00028 -0.00225 D90 2.21541 0.00001 0.00000 0.00097 0.00097 2.21638 D91 1.54988 0.00006 0.00000 0.00005 0.00005 1.54994 D92 2.63739 0.00001 0.00000 0.00003 0.00003 2.63742 D93 2.00184 0.00004 0.00000 -0.00050 -0.00050 2.00134 D94 -0.00197 0.00000 0.00000 -0.00028 -0.00028 -0.00225 D95 -2.22276 0.00001 0.00000 -0.00118 -0.00118 -2.22394 D96 -1.01104 0.00005 0.00000 0.00067 0.00067 -1.01037 D97 0.07647 0.00000 0.00000 0.00065 0.00065 0.07712 D98 -0.55908 0.00003 0.00000 0.00011 0.00011 -0.55897 D99 -2.56289 -0.00001 0.00000 0.00034 0.00034 -2.56255 D100 1.49950 0.00000 0.00000 -0.00056 -0.00056 1.49894 D101 -2.80038 0.00001 0.00000 -0.00106 -0.00106 -2.80144 D102 -1.71287 -0.00004 0.00000 -0.00108 -0.00108 -1.71395 D103 -2.34842 -0.00001 0.00000 -0.00162 -0.00162 -2.35004 D104 1.93095 -0.00005 0.00000 -0.00139 -0.00139 1.92956 D105 -0.28984 -0.00004 0.00000 -0.00229 -0.00229 -0.29213 D106 -0.00774 -0.00002 0.00000 -0.00138 -0.00138 -0.00912 D107 3.12463 0.00002 0.00000 -0.00002 -0.00002 3.12461 D108 0.00967 0.00000 0.00000 0.00107 0.00107 0.01074 D109 -3.12255 -0.00001 0.00000 -0.00021 -0.00021 -3.12276 D110 -1.95182 0.00005 0.00000 0.00147 0.00147 -1.95035 D111 -1.52002 0.00004 0.00000 0.00124 0.00124 -1.51877 D112 -2.35508 0.00003 0.00000 0.00102 0.00102 -2.35407 D113 -1.88860 0.00004 0.00000 0.00163 0.00163 -1.88697 D114 0.00273 0.00003 0.00000 0.00118 0.00118 0.00391 D115 2.68579 0.00005 0.00000 0.00299 0.00299 2.68878 D116 1.20144 0.00001 0.00000 -0.00025 -0.00025 1.20118 D117 1.63324 -0.00001 0.00000 -0.00048 -0.00048 1.63276 D118 0.79817 -0.00002 0.00000 -0.00071 -0.00071 0.79747 D119 1.26466 -0.00001 0.00000 -0.00010 -0.00010 1.26456 D120 -3.12720 -0.00002 0.00000 -0.00054 -0.00054 -3.12774 D121 -0.44413 0.00000 0.00000 0.00127 0.00127 -0.44287 D122 1.94935 0.00001 0.00000 -0.00078 -0.00078 1.94856 D123 1.51775 -0.00001 0.00000 -0.00076 -0.00076 1.51699 D124 2.35515 0.00002 0.00000 -0.00062 -0.00062 2.35453 D125 1.88283 0.00005 0.00000 -0.00059 -0.00059 1.88224 D126 -0.00797 0.00002 0.00000 -0.00033 -0.00033 -0.00830 D127 -2.68128 -0.00005 0.00000 -0.00339 -0.00339 -2.68467 D128 -1.20408 0.00002 0.00000 0.00084 0.00084 -1.20324 D129 -1.63567 0.00000 0.00000 0.00086 0.00086 -1.63481 D130 -0.79828 0.00003 0.00000 0.00100 0.00100 -0.79727 D131 -1.27059 0.00006 0.00000 0.00103 0.00103 -1.26956 D132 3.12179 0.00002 0.00000 0.00129 0.00129 3.12308 D133 0.44848 -0.00004 0.00000 -0.00177 -0.00177 0.44672 D134 -0.00138 -0.00001 0.00000 0.00015 0.00015 -0.00123 D135 0.44567 0.00001 0.00000 -0.00001 -0.00001 0.44567 D136 0.00583 -0.00002 0.00000 0.00027 0.00027 0.00611 D137 -0.50851 -0.00005 0.00000 -0.00002 -0.00002 -0.50854 D138 1.86641 -0.00007 0.00000 -0.00101 -0.00101 1.86540 D139 -1.77701 0.00000 0.00000 0.00200 0.00200 -1.77500 D140 -0.44656 0.00000 0.00000 0.00020 0.00020 -0.44636 D141 0.00049 0.00001 0.00000 0.00005 0.00005 0.00054 D142 -0.43935 -0.00001 0.00000 0.00033 0.00033 -0.43902 D143 -0.95369 -0.00005 0.00000 0.00003 0.00003 -0.95366 D144 1.42123 -0.00006 0.00000 -0.00096 -0.00096 1.42028 D145 -2.22219 0.00001 0.00000 0.00206 0.00206 -2.22013 D146 -0.01082 0.00003 0.00000 0.00020 0.00020 -0.01062 D147 0.43624 0.00004 0.00000 0.00004 0.00004 0.43628 D148 -0.00360 0.00002 0.00000 0.00032 0.00032 -0.00328 D149 -0.51795 -0.00002 0.00000 0.00003 0.00003 -0.51792 D150 1.85698 -0.00003 0.00000 -0.00096 -0.00096 1.85601 D151 -1.78644 0.00004 0.00000 0.00205 0.00205 -1.78439 D152 0.50823 0.00005 0.00000 0.00033 0.00033 0.50856 D153 0.95529 0.00006 0.00000 0.00017 0.00017 0.95546 D154 0.51545 0.00004 0.00000 0.00045 0.00045 0.51590 D155 0.00110 0.00000 0.00000 0.00015 0.00015 0.00126 D156 2.37603 -0.00001 0.00000 -0.00084 -0.00084 2.37519 D157 -1.26739 0.00006 0.00000 0.00218 0.00218 -1.26521 D158 -1.86470 0.00003 0.00000 0.00066 0.00066 -1.86404 D159 -1.41764 0.00005 0.00000 0.00050 0.00050 -1.41714 D160 -1.85748 0.00002 0.00000 0.00078 0.00078 -1.85670 D161 -2.37183 -0.00001 0.00000 0.00049 0.00049 -2.37134 D162 0.00310 -0.00002 0.00000 -0.00050 -0.00050 0.00259 D163 2.64286 0.00004 0.00000 0.00251 0.00251 2.64538 D164 1.76866 0.00001 0.00000 -0.00109 -0.00109 1.76757 D165 2.21572 0.00002 0.00000 -0.00125 -0.00125 2.21447 D166 1.77588 0.00000 0.00000 -0.00097 -0.00097 1.77491 D167 1.26153 -0.00004 0.00000 -0.00126 -0.00126 1.26027 D168 -2.64673 -0.00005 0.00000 -0.00225 -0.00225 -2.64898 D169 -0.00696 0.00002 0.00000 0.00076 0.00076 -0.00620 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-3.574996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314939 -1.356974 0.278026 2 6 0 1.319487 1.357443 0.282700 3 6 0 0.883304 0.697615 1.429164 4 6 0 0.880278 -0.699577 1.427159 5 1 0 1.163019 -2.443945 0.174553 6 1 0 1.168343 2.444845 0.182848 7 1 0 0.402807 1.252842 2.249137 8 1 0 0.396759 -1.255580 2.244721 9 6 0 2.401638 -0.761170 -0.550754 10 1 0 2.341392 -1.148267 -1.602407 11 1 0 3.381602 -1.124080 -0.130861 12 6 0 2.398002 0.761517 -0.556243 13 1 0 3.383016 1.133937 -0.157376 14 1 0 2.319615 1.139891 -1.610200 15 8 0 -2.144360 0.000788 0.266560 16 6 0 -1.463703 1.140005 -0.207560 17 6 0 -1.466338 -1.139302 -0.207862 18 6 0 -0.289458 0.703431 -1.012095 19 8 0 -1.939611 2.220258 0.103022 20 6 0 -0.289256 -0.705134 -1.010769 21 8 0 -1.945035 -2.219044 0.100179 22 1 0 0.117600 1.347935 -1.795097 23 1 0 0.113832 -1.349386 -1.796438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714425 0.000000 3 C 2.394319 1.392843 0.000000 4 C 1.393415 2.394582 1.397197 0.000000 5 H 1.102403 3.806144 3.394361 2.166052 0.000000 6 H 3.805835 1.102387 2.165032 3.393918 4.888800 7 H 3.395350 2.172123 1.100686 2.171536 4.306745 8 H 2.172839 3.395415 2.171826 1.100608 2.506983 9 C 1.490897 2.520758 2.890237 2.496091 2.211782 10 H 2.152485 3.297954 3.837151 3.393294 2.494981 11 H 2.119558 3.252893 3.463199 2.977289 2.599507 12 C 2.521316 1.490687 2.498046 2.893469 3.512013 13 H 3.266673 2.121739 2.992666 3.483708 4.223719 14 H 3.287720 2.151896 3.390624 3.831564 4.167366 15 O 3.716235 3.720082 3.317223 3.314504 4.113872 16 C 3.767168 2.834392 2.895344 3.398620 4.459863 17 C 2.831779 3.772958 3.402196 2.893658 2.960043 18 C 2.912691 2.166317 2.708349 3.047404 3.663850 19 O 4.839351 3.376160 3.470727 4.269725 5.602341 20 C 2.158549 2.918105 3.048914 2.703947 2.556865 21 O 3.376718 4.845790 4.274647 3.471606 3.117068 22 H 3.612200 2.400387 3.377141 3.893188 4.398952 23 H 2.397106 3.619854 3.897026 3.376576 2.486697 6 7 8 9 10 6 H 0.000000 7 H 2.505288 0.000000 8 H 4.305788 2.508432 0.000000 9 C 3.512509 3.986347 3.475437 0.000000 10 H 4.180148 4.935365 4.312019 1.122251 0.000000 11 H 4.211194 4.493036 3.817064 1.126208 1.802240 12 C 2.211766 3.477407 3.989869 1.522702 2.178289 13 H 2.595961 3.832374 4.516370 2.170088 2.895091 14 H 2.498671 4.310614 4.929105 2.177886 2.288275 15 O 4.117575 3.462125 3.456713 4.681312 4.993529 16 C 2.963560 3.087385 3.900491 4.321239 4.654088 17 C 4.465457 3.905496 3.082177 3.901512 4.055076 18 C 2.566242 3.378863 3.862055 3.098368 3.270875 19 O 3.117081 3.320937 4.703929 5.306862 5.708103 20 C 3.670379 3.865178 3.372214 2.730506 2.732528 21 O 5.608192 4.710029 3.318332 4.630624 4.734851 22 H 2.493900 4.055393 4.814182 3.348662 3.348642 23 H 4.407466 4.818897 4.052138 2.670539 2.245020 11 12 13 14 15 11 H 0.000000 12 C 2.168846 0.000000 13 H 2.258173 1.126074 0.000000 14 H 2.905482 1.122559 1.800432 0.000000 15 O 5.653276 4.678544 5.658236 4.974621 0.000000 16 C 5.348733 3.895844 4.846983 4.034959 1.409220 17 C 4.848576 4.320603 5.355969 4.636239 1.408757 18 C 4.194407 2.726466 3.795121 2.712100 2.359943 19 O 6.289246 4.623575 5.438591 4.716284 2.234886 20 C 3.798020 3.094999 4.194764 3.251098 2.360362 21 O 5.442921 5.308164 6.300551 5.691668 2.234965 22 H 4.419756 2.660616 3.659353 2.219535 3.343905 23 H 3.674674 3.348347 4.420518 3.331164 3.343406 16 17 18 19 20 16 C 0.000000 17 C 2.279309 0.000000 18 C 1.488867 2.329700 0.000000 19 O 1.220613 3.406946 2.503449 0.000000 20 C 2.330023 1.489525 1.408565 3.538661 0.000000 21 O 3.407286 1.220608 3.538213 4.439307 2.503545 22 H 2.250339 3.348809 1.092783 2.931880 2.235127 23 H 3.348167 2.250478 2.234254 4.535079 1.093077 21 22 23 21 O 0.000000 22 H 4.535403 0.000000 23 H 2.931279 2.697324 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300696 -1.358394 0.295204 2 6 0 1.308497 1.356018 0.298158 3 6 0 0.850294 0.697510 1.436765 4 6 0 0.845586 -0.699679 1.435632 5 1 0 1.149385 -2.445250 0.189651 6 1 0 1.160571 2.443534 0.194795 7 1 0 0.355341 1.253885 2.247307 8 1 0 0.346289 -1.254530 2.244447 9 6 0 2.403326 -0.764484 -0.513654 10 1 0 2.362137 -1.152230 -1.565986 11 1 0 3.374879 -1.128298 -0.075399 12 6 0 2.401667 0.758203 -0.520221 13 1 0 3.379564 1.129696 -0.103383 14 1 0 2.343325 1.135947 -1.575703 15 8 0 -2.156121 0.003572 0.218616 16 6 0 -1.465377 1.141634 -0.243543 17 6 0 -1.470812 -1.137668 -0.242380 18 6 0 -0.276937 0.703076 -1.025849 19 8 0 -1.945640 2.222679 0.057432 20 6 0 -0.278493 -0.705486 -1.023584 21 8 0 -1.956473 -2.216615 0.057439 22 1 0 0.145380 1.346546 -1.801587 23 1 0 0.138318 -1.350768 -1.801206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579229 0.8572491 0.6504313 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 468.5603103884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.514975809846E-01 A.U. after 12 cycles Convg = 0.8228D-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 0.000077619 0.000023246 0.000146457 2 6 0.000024924 -0.000057797 -0.000180116 3 6 -0.000025150 -0.000027375 0.000011059 4 6 -0.000013592 -0.000053571 -0.000173036 5 1 -0.000001314 0.000021309 0.000007423 6 1 -0.000016817 -0.000045176 -0.000107207 7 1 0.000039250 0.000016843 -0.000010776 8 1 0.000036709 -0.000014148 -0.000000086 9 6 -0.000137044 -0.000165360 0.000311938 10 1 -0.000020537 -0.000025875 0.000010624 11 1 0.000024583 -0.000123817 -0.000186417 12 6 -0.000182864 0.000218932 0.000012794 13 1 -0.000051660 -0.000018591 0.000097173 14 1 0.000031896 0.000063669 0.000032948 15 8 -0.000017891 0.000036557 -0.000034144 16 6 -0.000083096 0.000000593 0.000073446 17 6 0.000106195 -0.000101098 0.000127443 18 6 0.000159739 0.000119539 0.000206402 19 8 0.000038296 -0.000100677 -0.000037799 20 6 -0.000026176 0.000110387 -0.000286935 21 8 0.000031740 0.000108940 -0.000006600 22 1 -0.000063074 0.000026031 -0.000062205 23 1 0.000068263 -0.000012562 0.000047613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311938 RMS 0.000099581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215530 RMS 0.000028488 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 12 17 19 20 21 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 --- -0.04235 0.00130 0.00331 0.00492 0.00985 Eigenvalues --- 0.01038 0.01131 0.01422 0.01632 0.01849 Eigenvalues --- 0.02292 0.02495 0.02547 0.02702 0.02780 Eigenvalues --- 0.03244 0.03445 0.03572 0.03716 0.03915 Eigenvalues --- 0.04278 0.04943 0.05025 0.05083 0.05809 Eigenvalues --- 0.05971 0.06457 0.06850 0.07525 0.07958 Eigenvalues --- 0.08177 0.08686 0.09739 0.10264 0.12339 Eigenvalues --- 0.13019 0.14993 0.15390 0.20791 0.24121 Eigenvalues --- 0.24997 0.25055 0.25922 0.26048 0.27288 Eigenvalues --- 0.27656 0.29024 0.31041 0.31060 0.31218 Eigenvalues --- 0.31326 0.31438 0.31570 0.31871 0.33512 Eigenvalues --- 0.33804 0.34706 0.36240 0.43097 0.47335 Eigenvalues --- 0.58335 0.94897 1.01917 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35958 -0.32888 -0.21618 -0.19409 -0.17785 R24 R5 R21 R13 D3 1 -0.16926 -0.15822 -0.15795 -0.13768 0.12548 RFO step: Lambda0=3.170510758D-08 Lambda=-7.01736992D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164130 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.00011 0.00000 -0.00041 -0.00041 2.63276 R2 2.08324 -0.00003 0.00000 -0.00017 -0.00017 2.08307 R3 2.81739 -0.00012 0.00000 -0.00104 -0.00104 2.81634 R4 4.07907 0.00003 0.00000 0.00336 0.00336 4.08242 R5 4.52987 0.00000 0.00000 -0.00321 -0.00321 4.52667 R6 2.63209 0.00001 0.00000 0.00070 0.00070 2.63279 R7 2.08321 -0.00001 0.00000 -0.00016 -0.00016 2.08305 R8 2.81699 -0.00016 0.00000 -0.00106 -0.00106 2.81593 R9 4.09375 -0.00005 0.00000 -0.00468 -0.00468 4.08907 R10 4.53607 -0.00001 0.00000 -0.00802 -0.00802 4.52806 R11 2.64032 0.00003 0.00000 -0.00013 -0.00012 2.64020 R12 2.07999 -0.00002 0.00000 -0.00008 -0.00008 2.07992 R13 5.11804 -0.00003 0.00000 0.00143 0.00143 5.11947 R14 2.07985 -0.00001 0.00000 -0.00017 -0.00017 2.07967 R15 5.10972 -0.00006 0.00000 0.00478 0.00478 5.11450 R16 4.83177 0.00002 0.00000 0.00080 0.00080 4.83257 R17 4.84949 -0.00006 0.00000 -0.00689 -0.00689 4.84261 R18 2.12075 0.00000 0.00000 0.00009 0.00009 2.12084 R19 2.12822 -0.00001 0.00000 -0.00024 -0.00024 2.12799 R20 2.87749 0.00022 0.00000 0.00156 0.00156 2.87905 R21 5.15991 -0.00006 0.00000 -0.00078 -0.00078 5.15913 R22 2.12797 -0.00002 0.00000 -0.00022 -0.00022 2.12775 R23 2.12133 -0.00001 0.00000 -0.00020 -0.00020 2.12113 R24 5.15227 -0.00007 0.00000 0.00070 0.00070 5.15297 R25 2.66304 -0.00006 0.00000 -0.00042 -0.00042 2.66262 R26 2.66216 0.00000 0.00000 -0.00010 -0.00010 2.66206 R27 2.81355 0.00002 0.00000 0.00021 0.00021 2.81376 R28 2.30662 -0.00011 0.00000 -0.00024 -0.00024 2.30639 R29 2.81479 -0.00002 0.00000 -0.00028 -0.00028 2.81452 R30 2.30661 -0.00011 0.00000 -0.00023 -0.00023 2.30638 R31 2.66180 0.00000 0.00000 0.00027 0.00027 2.66207 R32 2.06506 0.00004 0.00000 0.00009 0.00009 2.06515 R33 2.06562 0.00000 0.00000 -0.00019 -0.00019 2.06542 A1 2.09394 0.00002 0.00000 0.00022 0.00022 2.09416 A2 2.09124 0.00001 0.00000 0.00009 0.00009 2.09133 A3 2.16023 -0.00001 0.00000 0.00127 0.00127 2.16150 A4 2.02896 -0.00003 0.00000 0.00027 0.00027 2.02923 A5 1.42310 0.00000 0.00000 -0.00160 -0.00160 1.42151 A6 1.45341 -0.00001 0.00000 -0.00109 -0.00109 1.45232 A7 2.09313 0.00002 0.00000 0.00012 0.00012 2.09326 A8 2.09489 -0.00003 0.00000 -0.00162 -0.00162 2.09327 A9 2.15774 0.00001 0.00000 0.00330 0.00330 2.16103 A10 2.02924 0.00000 0.00000 0.00020 0.00020 2.02944 A11 1.42716 -0.00002 0.00000 -0.00201 -0.00201 1.42515 A12 1.44398 0.00003 0.00000 0.00207 0.00207 1.44605 A13 2.06374 0.00001 0.00000 -0.00028 -0.00028 2.06347 A14 2.10706 -0.00001 0.00000 -0.00063 -0.00063 2.10643 A15 2.09967 0.00000 0.00000 0.00085 0.00085 2.10052 A16 1.57071 0.00001 0.00000 0.00119 0.00119 1.57190 A17 2.07303 0.00000 0.00000 0.00012 0.00012 2.07315 A18 2.06269 0.00002 0.00000 -0.00008 -0.00008 2.06260 A19 2.10750 -0.00001 0.00000 -0.00071 -0.00071 2.10679 A20 2.10025 0.00000 0.00000 0.00080 0.00080 2.10105 A21 1.57508 -0.00001 0.00000 -0.00112 -0.00112 1.57397 A22 2.06996 0.00001 0.00000 0.00131 0.00131 2.07127 A23 1.92192 0.00002 0.00000 -0.00033 -0.00033 1.92159 A24 1.87361 -0.00001 0.00000 0.00029 0.00029 1.87390 A25 1.98219 -0.00003 0.00000 -0.00025 -0.00025 1.98194 A26 1.85975 -0.00002 0.00000 -0.00080 -0.00080 1.85894 A27 1.91922 0.00000 0.00000 0.00016 0.00016 1.91939 A28 1.36566 0.00000 0.00000 -0.00276 -0.00276 1.36290 A29 1.90250 0.00004 0.00000 0.00091 0.00091 1.90341 A30 2.75699 0.00001 0.00000 0.00048 0.00047 2.75746 A31 1.54731 -0.00004 0.00000 0.00073 0.00073 1.54804 A32 1.98173 0.00001 0.00000 -0.00031 -0.00032 1.98140 A33 1.87687 -0.00002 0.00000 -0.00107 -0.00107 1.87580 A34 1.92104 -0.00002 0.00000 0.00048 0.00048 1.92152 A35 1.90430 0.00001 0.00000 -0.00002 -0.00003 1.90427 A36 1.91836 0.00002 0.00000 0.00025 0.00025 1.91862 A37 1.55245 0.00000 0.00000 -0.00098 -0.00098 1.55146 A38 1.85685 0.00000 0.00000 0.00071 0.00072 1.85758 A39 2.76111 -0.00002 0.00000 -0.00151 -0.00152 2.75959 A40 1.35039 0.00000 0.00000 0.00344 0.00345 1.35384 A41 1.88437 -0.00001 0.00000 -0.00021 -0.00021 1.88416 A42 1.90254 0.00001 0.00000 0.00037 0.00037 1.90291 A43 2.02809 -0.00001 0.00000 -0.00012 -0.00012 2.02796 A44 2.35252 -0.00001 0.00000 -0.00024 -0.00024 2.35228 A45 1.90284 0.00002 0.00000 0.00021 0.00021 1.90304 A46 2.02879 -0.00004 0.00000 -0.00036 -0.00036 2.02843 A47 2.35152 0.00002 0.00000 0.00016 0.00016 2.35168 A48 1.74595 0.00001 0.00000 -0.00071 -0.00071 1.74525 A49 1.87678 -0.00001 0.00000 0.00032 0.00032 1.87710 A50 0.84431 0.00002 0.00000 0.00053 0.00053 0.84484 A51 0.95515 -0.00003 0.00000 -0.00077 -0.00077 0.95438 A52 1.42535 0.00000 0.00000 -0.00049 -0.00049 1.42486 A53 1.56774 -0.00002 0.00000 0.00008 0.00008 1.56782 A54 2.07811 0.00001 0.00000 -0.00225 -0.00225 2.07585 A55 0.86025 -0.00002 0.00000 0.00029 0.00029 0.86053 A56 1.56823 0.00001 0.00000 -0.00086 -0.00086 1.56737 A57 2.31592 0.00000 0.00000 0.00105 0.00105 2.31697 A58 1.28890 0.00000 0.00000 -0.00246 -0.00245 1.28644 A59 2.31966 -0.00002 0.00000 -0.00120 -0.00121 2.31845 A60 1.59180 0.00000 0.00000 0.00050 0.00050 1.59230 A61 1.30784 0.00003 0.00000 -0.00126 -0.00126 1.30658 A62 1.86798 -0.00001 0.00000 -0.00043 -0.00043 1.86756 A63 2.10369 0.00000 0.00000 0.00041 0.00041 2.10410 A64 2.20236 0.00001 0.00000 0.00132 0.00131 2.20367 A65 1.74917 -0.00004 0.00000 -0.00162 -0.00162 1.74755 A66 1.87827 0.00002 0.00000 -0.00050 -0.00050 1.87777 A67 0.84698 -0.00002 0.00000 -0.00061 -0.00061 0.84637 A68 0.95439 -0.00003 0.00000 -0.00064 -0.00064 0.95374 A69 1.42669 -0.00002 0.00000 -0.00123 -0.00123 1.42547 A70 1.56965 0.00002 0.00000 -0.00015 -0.00015 1.56950 A71 2.08262 -0.00003 0.00000 -0.00403 -0.00403 2.07859 A72 0.86083 -0.00003 0.00000 -0.00014 -0.00014 0.86069 A73 1.57153 -0.00002 0.00000 -0.00122 -0.00122 1.57031 A74 2.31934 0.00001 0.00000 -0.00053 -0.00053 2.31881 A75 1.29006 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0.00000 -0.00009 -0.00008 -0.29221 D106 -0.00912 0.00001 0.00000 -0.00138 -0.00138 -0.01050 D107 3.12461 0.00001 0.00000 -0.00135 -0.00136 3.12326 D108 0.01074 -0.00002 0.00000 0.00050 0.00050 0.01124 D109 -3.12276 0.00000 0.00000 -0.00046 -0.00046 -3.12322 D110 -1.95035 0.00002 0.00000 0.00184 0.00184 -1.94851 D111 -1.51877 0.00002 0.00000 0.00178 0.00178 -1.51700 D112 -2.35407 0.00001 0.00000 0.00113 0.00113 -2.35294 D113 -1.88697 0.00003 0.00000 0.00224 0.00224 -1.88473 D114 0.00391 0.00001 0.00000 0.00177 0.00177 0.00569 D115 2.68878 0.00000 0.00000 0.00464 0.00464 2.69343 D116 1.20118 0.00001 0.00000 0.00180 0.00180 1.20299 D117 1.63276 0.00001 0.00000 0.00174 0.00174 1.63450 D118 0.79747 0.00000 0.00000 0.00109 0.00109 0.79856 D119 1.26456 0.00002 0.00000 0.00220 0.00220 1.26676 D120 -3.12774 0.00000 0.00000 0.00173 0.00174 -3.12601 D121 -0.44287 -0.00001 0.00000 0.00460 0.00461 -0.43826 D122 1.94856 0.00003 0.00000 -0.00057 -0.00057 1.94800 D123 1.51699 0.00004 0.00000 0.00006 0.00006 1.51705 D124 2.35453 0.00002 0.00000 -0.00048 -0.00048 2.35405 D125 1.88224 0.00004 0.00000 -0.00077 -0.00077 1.88147 D126 -0.00830 0.00002 0.00000 0.00061 0.00061 -0.00769 D127 -2.68467 -0.00001 0.00000 -0.00529 -0.00529 -2.68995 D128 -1.20324 0.00001 0.00000 0.00065 0.00065 -1.20259 D129 -1.63481 0.00002 0.00000 0.00127 0.00127 -1.63354 D130 -0.79727 0.00000 0.00000 0.00073 0.00073 -0.79654 D131 -1.26956 0.00002 0.00000 0.00044 0.00044 -1.26912 D132 3.12308 0.00000 0.00000 0.00182 0.00182 3.12491 D133 0.44672 -0.00003 0.00000 -0.00408 -0.00408 0.44264 D134 -0.00123 0.00002 0.00000 -0.00025 -0.00025 -0.00148 D135 0.44567 0.00000 0.00000 -0.00092 -0.00092 0.44474 D136 0.00611 0.00002 0.00000 -0.00018 -0.00018 0.00593 D137 -0.50854 0.00003 0.00000 -0.00028 -0.00028 -0.50882 D138 1.86540 -0.00002 0.00000 -0.00226 -0.00226 1.86314 D139 -1.77500 0.00002 0.00000 0.00350 0.00351 -1.77150 D140 -0.44636 0.00002 0.00000 0.00013 0.00013 -0.44623 D141 0.00054 0.00000 0.00000 -0.00055 -0.00055 0.00000 D142 -0.43902 0.00001 0.00000 0.00020 0.00020 -0.43882 D143 -0.95366 0.00003 0.00000 0.00010 0.00010 -0.95356 D144 1.42028 -0.00002 0.00000 -0.00188 -0.00188 1.41840 D145 -2.22013 0.00001 0.00000 0.00388 0.00388 -2.21624 D146 -0.01062 0.00003 0.00000 -0.00050 -0.00050 -0.01112 D147 0.43628 0.00001 0.00000 -0.00118 -0.00118 0.43510 D148 -0.00328 0.00002 0.00000 -0.00044 -0.00044 -0.00372 D149 -0.51792 0.00003 0.00000 -0.00054 -0.00054 -0.51846 D150 1.85601 -0.00001 0.00000 -0.00251 -0.00251 1.85350 D151 -1.78439 0.00002 0.00000 0.00325 0.00325 -1.78114 D152 0.50856 -0.00001 0.00000 -0.00064 -0.00065 0.50791 D153 0.95546 -0.00003 0.00000 -0.00132 -0.00132 0.95414 D154 0.51590 -0.00001 0.00000 -0.00058 -0.00058 0.51532 D155 0.00126 0.00000 0.00000 -0.00068 -0.00068 0.00058 D156 2.37519 -0.00005 0.00000 -0.00265 -0.00265 2.37254 D157 -1.26521 -0.00001 0.00000 0.00310 0.00311 -1.26210 D158 -1.86404 0.00002 0.00000 0.00060 0.00060 -1.86344 D159 -1.41714 0.00000 0.00000 -0.00008 -0.00008 -1.41722 D160 -1.85670 0.00002 0.00000 0.00067 0.00067 -1.85604 D161 -2.37134 0.00003 0.00000 0.00056 0.00057 -2.37078 D162 0.00259 -0.00002 0.00000 -0.00141 -0.00141 0.00118 D163 2.64538 0.00001 0.00000 0.00435 0.00435 2.64973 D164 1.76757 0.00003 0.00000 -0.00213 -0.00214 1.76544 D165 2.21447 0.00001 0.00000 -0.00281 -0.00281 2.21166 D166 1.77491 0.00002 0.00000 -0.00207 -0.00207 1.77284 D167 1.26027 0.00004 0.00000 -0.00217 -0.00217 1.25810 D168 -2.64898 -0.00001 0.00000 -0.00414 -0.00414 -2.65313 D169 -0.00620 0.00002 0.00000 0.00162 0.00162 -0.00458 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013098 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-3.506280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315148 -1.357134 0.278274 2 6 0 1.316966 1.356853 0.280728 3 6 0 0.883109 0.697394 1.428739 4 6 0 0.881581 -0.699737 1.427556 5 1 0 1.162100 -2.443804 0.174264 6 1 0 1.164561 2.443915 0.180024 7 1 0 0.403202 1.253374 2.248491 8 1 0 0.400147 -1.256491 2.245713 9 6 0 2.400413 -0.761524 -0.551531 10 1 0 2.337381 -1.147325 -1.603548 11 1 0 3.380852 -1.126631 -0.134996 12 6 0 2.397850 0.761999 -0.554924 13 1 0 3.380933 1.133109 -0.150445 14 1 0 2.324187 1.142119 -1.608484 15 8 0 -2.143113 0.001339 0.267700 16 6 0 -1.463599 1.140166 -0.208339 17 6 0 -1.465706 -1.138742 -0.207460 18 6 0 -0.289531 0.703738 -1.013416 19 8 0 -1.939925 2.220358 0.101323 20 6 0 -0.289936 -0.704967 -1.012226 21 8 0 -1.943493 -2.218164 0.102627 22 1 0 0.119343 1.349330 -1.794639 23 1 0 0.115403 -1.351127 -1.795024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713989 0.000000 3 C 2.394016 1.393215 0.000000 4 C 1.393198 2.394647 1.397132 0.000000 5 H 1.102313 3.805301 3.393916 2.165918 0.000000 6 H 3.805299 1.102302 2.165373 3.393959 4.887722 7 H 3.395314 2.172041 1.100645 2.171963 4.306677 8 H 2.172135 3.395775 2.172179 1.100516 2.506229 9 C 1.490344 2.520722 2.890004 2.495486 2.211393 10 H 2.151798 3.295854 3.835708 3.392238 2.494545 11 H 2.119211 3.255787 3.465697 2.978281 2.598739 12 C 2.521346 1.490127 2.496705 2.892398 3.512259 13 H 3.263829 2.120362 2.987105 3.477954 4.221725 14 H 3.290027 2.151680 3.391048 3.832894 4.169829 15 O 3.715525 3.716145 3.315195 3.314445 4.112406 16 C 3.767590 2.831551 2.895360 3.400186 4.459318 17 C 2.831392 3.769560 3.400804 2.894090 2.958760 18 C 2.913872 2.163840 2.709104 3.049523 3.663992 19 O 4.839965 3.374191 3.471451 4.271621 5.601989 20 C 2.160325 2.916328 3.049747 2.706476 2.557287 21 O 3.375050 4.841803 4.271853 3.470173 3.114603 22 H 3.612736 2.396144 3.376170 3.893870 4.399066 23 H 2.395410 3.617411 3.895954 3.375850 2.483467 6 7 8 9 10 6 H 0.000000 7 H 2.505117 0.000000 8 H 4.306321 2.509868 0.000000 9 C 3.512455 3.986074 3.474281 0.000000 10 H 4.177755 4.933823 4.310638 1.122299 0.000000 11 H 4.214259 4.495757 3.816967 1.126083 1.801639 12 C 2.211333 3.475516 3.988569 1.523529 2.179171 13 H 2.596099 3.825734 4.509639 2.170697 2.898429 14 H 2.497632 4.310315 4.930526 2.178719 2.289487 15 O 4.112733 3.460469 3.458734 4.679394 4.989571 16 C 2.959361 3.087682 3.903830 4.320278 4.650449 17 C 4.461376 3.904706 3.084368 3.899686 4.051247 18 C 2.562597 3.379648 3.865239 3.097763 3.267317 19 O 3.113520 3.321992 4.707740 5.306258 5.704667 20 C 3.667762 3.866241 3.375582 2.730095 2.729127 21 O 5.603657 4.707790 3.318175 4.628093 4.731132 22 H 2.487950 4.054218 4.815973 3.347284 3.345070 23 H 4.404985 4.818327 4.051862 2.667430 2.239506 11 12 13 14 15 11 H 0.000000 12 C 2.170151 0.000000 13 H 2.259793 1.125957 0.000000 14 H 2.904296 1.122455 1.800742 0.000000 15 O 5.652315 4.677142 5.654276 4.977771 0.000000 16 C 5.349061 3.895372 4.844884 4.038283 1.408999 17 C 4.847114 4.319793 5.352987 4.639879 1.408702 18 C 4.194471 2.726835 3.794917 2.716211 2.360167 19 O 6.290377 4.623177 5.436638 4.718971 2.234504 20 C 3.797632 3.096015 4.194815 3.255900 2.360370 21 O 5.440271 5.306694 6.296395 5.694953 2.234567 22 H 4.418398 2.659595 3.658975 2.222369 3.345001 23 H 3.670047 3.348539 4.420380 3.336135 3.344382 16 17 18 19 20 16 C 0.000000 17 C 2.278909 0.000000 18 C 1.488978 2.329739 0.000000 19 O 1.220488 3.406432 2.503314 0.000000 20 C 2.329858 1.489377 1.408706 3.538359 0.000000 21 O 3.406666 1.220486 3.538171 4.438523 2.503380 22 H 2.250734 3.349929 1.092830 2.931544 2.236027 23 H 3.349233 2.250638 2.235476 4.536079 1.092975 21 22 23 21 O 0.000000 22 H 4.536730 0.000000 23 H 2.931191 2.700460 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302204 -1.357685 0.294151 2 6 0 1.304594 1.356300 0.297714 3 6 0 0.849310 0.696493 1.437196 4 6 0 0.847487 -0.700637 1.435431 5 1 0 1.150869 -2.444278 0.186882 6 1 0 1.154337 2.443437 0.194624 7 1 0 0.354366 1.252265 2.248100 8 1 0 0.350792 -1.257598 2.244272 9 6 0 2.402851 -0.762006 -0.515088 10 1 0 2.359308 -1.147380 -1.568249 11 1 0 3.375289 -1.127507 -0.080535 12 6 0 2.400698 0.761519 -0.517926 13 1 0 3.376173 1.132239 -0.095085 14 1 0 2.346730 1.142069 -1.572522 15 8 0 -2.154952 0.001604 0.219797 16 6 0 -1.466443 1.140458 -0.243071 17 6 0 -1.469085 -1.138450 -0.243133 18 6 0 -0.277704 0.704069 -1.026345 19 8 0 -1.948200 2.220640 0.058107 20 6 0 -0.278451 -0.704636 -1.025720 21 8 0 -1.952802 -2.217880 0.057586 22 1 0 0.145777 1.349871 -1.799572 23 1 0 0.141230 -1.350585 -1.801099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579124 0.8576588 0.6507533 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 468.6003102858 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.514992222467E-01 A.U. after 11 cycles Convg = 0.7879D-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 -0.000016467 -0.000126112 0.000183652 2 6 -0.000127296 -0.000020820 0.000390091 3 6 -0.000105606 0.000150462 -0.000114525 4 6 -0.000126355 0.000022988 -0.000063687 5 1 0.000017833 -0.000062087 0.000041773 6 1 -0.000023600 0.000043303 -0.000058455 7 1 0.000007607 -0.000044442 0.000030569 8 1 -0.000029833 0.000032982 0.000089628 9 6 0.000062229 0.000360795 -0.000057542 10 1 0.000009497 0.000056669 -0.000023949 11 1 0.000095804 -0.000004562 -0.000121461 12 6 0.000077188 -0.000471760 -0.000219014 13 1 0.000082320 -0.000049514 0.000031764 14 1 0.000046943 0.000006979 -0.000001022 15 8 -0.000070964 0.000038343 -0.000070081 16 6 -0.000003094 -0.000040469 -0.000032322 17 6 0.000209441 -0.000014263 0.000052166 18 6 0.000230741 -0.000192161 0.000265995 19 8 -0.000049298 0.000219321 0.000039030 20 6 0.000094390 0.000305256 -0.000077010 21 8 -0.000085023 -0.000212180 0.000022969 22 1 -0.000221125 -0.000091659 -0.000202579 23 1 -0.000075332 0.000092932 -0.000105991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471760 RMS 0.000138503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000377344 RMS 0.000045923 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 12 17 19 20 21 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 --- -0.04223 0.00065 0.00228 0.00736 0.00986 Eigenvalues --- 0.01102 0.01152 0.01414 0.01633 0.01850 Eigenvalues --- 0.02227 0.02487 0.02544 0.02701 0.02773 Eigenvalues --- 0.03229 0.03448 0.03570 0.03691 0.03910 Eigenvalues --- 0.04275 0.04931 0.05032 0.05076 0.05812 Eigenvalues --- 0.05930 0.06440 0.06860 0.07512 0.07961 Eigenvalues --- 0.08170 0.08680 0.09735 0.10265 0.12338 Eigenvalues --- 0.13017 0.14996 0.15376 0.20776 0.24115 Eigenvalues --- 0.24995 0.25055 0.25921 0.26047 0.27295 Eigenvalues --- 0.27720 0.29122 0.31041 0.31069 0.31226 Eigenvalues --- 0.31326 0.31437 0.31594 0.31887 0.33514 Eigenvalues --- 0.33806 0.34709 0.36239 0.43095 0.47334 Eigenvalues --- 0.58343 0.94897 1.01924 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35632 -0.32978 -0.21227 -0.19309 -0.16930 R24 R21 R5 R13 R15 1 -0.16855 -0.15914 -0.15267 -0.14044 -0.12610 RFO step: Lambda0=1.357523900D-08 Lambda=-9.17754445D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244281 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00006 0.00000 -0.00006 -0.00006 2.63270 R2 2.08307 0.00003 0.00000 0.00008 0.00008 2.08315 R3 2.81634 0.00017 0.00000 0.00026 0.00026 2.81660 R4 4.08242 0.00000 0.00000 0.00197 0.00197 4.08440 R5 4.52667 0.00003 0.00000 0.00529 0.00529 4.53196 R6 2.63279 -0.00008 0.00000 -0.00030 -0.00030 2.63249 R7 2.08305 0.00005 0.00000 0.00009 0.00009 2.08314 R8 2.81593 0.00026 0.00000 0.00058 0.00058 2.81651 R9 4.08907 -0.00002 0.00000 -0.00095 -0.00095 4.08812 R10 4.52806 0.00008 0.00000 0.00452 0.00452 4.53258 R11 2.64020 -0.00001 0.00000 0.00011 0.00011 2.64031 R12 2.07992 0.00000 0.00000 -0.00001 -0.00001 2.07991 R13 5.11947 -0.00003 0.00000 -0.00375 -0.00375 5.11572 R14 2.07967 0.00006 0.00000 0.00021 0.00021 2.07988 R15 5.11450 -0.00001 0.00000 -0.00189 -0.00189 5.11261 R16 4.83257 0.00005 0.00000 0.00449 0.00449 4.83706 R17 4.84261 -0.00001 0.00000 -0.00043 -0.00043 4.84217 R18 2.12084 0.00000 0.00000 0.00028 0.00028 2.12112 R19 2.12799 0.00004 0.00000 -0.00002 -0.00002 2.12797 R20 2.87905 -0.00038 0.00000 -0.00094 -0.00093 2.87812 R21 5.15913 0.00004 0.00000 -0.00391 -0.00391 5.15522 R22 2.12775 0.00007 0.00000 0.00018 0.00018 2.12793 R23 2.12113 0.00000 0.00000 -0.00009 -0.00009 2.12105 R24 5.15297 0.00005 0.00000 0.00246 0.00245 5.15543 R25 2.66262 0.00003 0.00000 0.00006 0.00006 2.66268 R26 2.66206 0.00010 0.00000 0.00029 0.00029 2.66235 R27 2.81376 0.00006 0.00000 0.00016 0.00016 2.81392 R28 2.30639 0.00022 0.00000 0.00019 0.00019 2.30658 R29 2.81452 0.00002 0.00000 -0.00013 -0.00013 2.81438 R30 2.30638 0.00023 0.00000 0.00019 0.00019 2.30657 R31 2.66207 -0.00016 0.00000 -0.00023 -0.00023 2.66183 R32 2.06515 -0.00003 0.00000 0.00008 0.00008 2.06523 R33 2.06542 -0.00001 0.00000 0.00000 0.00001 2.06543 A1 2.09416 0.00001 0.00000 -0.00040 -0.00040 2.09376 A2 2.09133 0.00003 0.00000 0.00160 0.00159 2.09292 A3 2.16150 -0.00003 0.00000 -0.00230 -0.00230 2.15920 A4 2.02923 -0.00002 0.00000 -0.00010 -0.00010 2.02913 A5 1.42151 0.00002 0.00000 0.00169 0.00170 1.42320 A6 1.45232 -0.00004 0.00000 -0.00218 -0.00218 1.45014 A7 2.09326 0.00001 0.00000 0.00029 0.00029 2.09355 A8 2.09327 0.00004 0.00000 -0.00029 -0.00029 2.09298 A9 2.16103 0.00000 0.00000 -0.00172 -0.00172 2.15931 A10 2.02944 -0.00003 0.00000 -0.00006 -0.00006 2.02938 A11 1.42515 -0.00001 0.00000 0.00077 0.00077 1.42592 A12 1.44605 -0.00004 0.00000 0.00113 0.00113 1.44718 A13 2.06347 -0.00003 0.00000 -0.00012 -0.00013 2.06334 A14 2.10643 0.00003 0.00000 0.00070 0.00070 2.10713 A15 2.10052 0.00001 0.00000 -0.00039 -0.00038 2.10013 A16 1.57190 -0.00001 0.00000 0.00054 0.00054 1.57244 A17 2.07315 0.00002 0.00000 -0.00035 -0.00035 2.07279 A18 2.06260 -0.00002 0.00000 0.00058 0.00058 2.06318 A19 2.10679 0.00002 0.00000 0.00034 0.00034 2.10713 A20 2.10105 0.00000 0.00000 -0.00082 -0.00082 2.10023 A21 1.57397 -0.00002 0.00000 -0.00060 -0.00061 1.57336 A22 2.07127 0.00003 0.00000 0.00038 0.00038 2.07164 A23 1.92159 0.00002 0.00000 -0.00043 -0.00043 1.92116 A24 1.87390 0.00005 0.00000 0.00150 0.00151 1.87542 A25 1.98194 0.00000 0.00000 0.00022 0.00021 1.98215 A26 1.85894 -0.00001 0.00000 -0.00132 -0.00131 1.85763 A27 1.91939 -0.00002 0.00000 -0.00065 -0.00064 1.91875 A28 1.36290 0.00001 0.00000 -0.00560 -0.00560 1.35730 A29 1.90341 -0.00003 0.00000 0.00064 0.00062 1.90403 A30 2.75746 0.00004 0.00000 0.00082 0.00077 2.75823 A31 1.54804 0.00000 0.00000 0.00292 0.00292 1.55096 A32 1.98140 0.00003 0.00000 0.00043 0.00042 1.98183 A33 1.87580 0.00003 0.00000 -0.00031 -0.00030 1.87550 A34 1.92152 0.00000 0.00000 -0.00007 -0.00007 1.92145 A35 1.90427 -0.00004 0.00000 -0.00027 -0.00027 1.90400 A36 1.91862 -0.00002 0.00000 -0.00009 -0.00008 1.91853 A37 1.55146 0.00004 0.00000 -0.00279 -0.00279 1.54867 A38 1.85758 0.00000 0.00000 0.00030 0.00029 1.85787 A39 2.75959 0.00001 0.00000 0.00062 0.00060 2.76019 A40 1.35384 0.00000 0.00000 0.00403 0.00403 1.35787 A41 1.88416 -0.00001 0.00000 0.00014 0.00014 1.88430 A42 1.90291 -0.00005 0.00000 -0.00019 -0.00019 1.90272 A43 2.02796 0.00008 0.00000 0.00029 0.00029 2.02825 A44 2.35228 -0.00003 0.00000 -0.00011 -0.00011 2.35217 A45 1.90304 -0.00003 0.00000 -0.00020 -0.00021 1.90284 A46 2.02843 0.00004 0.00000 0.00010 0.00010 2.02853 A47 2.35168 -0.00001 0.00000 0.00009 0.00009 2.35177 A48 1.74525 -0.00003 0.00000 0.00069 0.00069 1.74593 A49 1.87710 -0.00001 0.00000 0.00059 0.00059 1.87769 A50 0.84484 0.00000 0.00000 0.00045 0.00045 0.84529 A51 0.95438 0.00004 0.00000 0.00009 0.00009 0.95447 A52 1.42486 -0.00002 0.00000 0.00067 0.00067 1.42553 A53 1.56782 0.00002 0.00000 0.00016 0.00016 1.56798 A54 2.07585 0.00005 0.00000 0.00336 0.00336 2.07921 A55 0.86053 0.00005 0.00000 -0.00011 -0.00011 0.86042 A56 1.56737 -0.00003 0.00000 0.00032 0.00032 1.56769 A57 2.31697 0.00001 0.00000 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-1.85604 0.00000 0.00000 -0.00249 -0.00249 -1.85853 D161 -2.37078 -0.00003 0.00000 -0.00270 -0.00270 -2.37348 D162 0.00118 -0.00002 0.00000 -0.00138 -0.00137 -0.00019 D163 2.64973 -0.00003 0.00000 -0.00395 -0.00395 2.64578 D164 1.76544 0.00005 0.00000 0.00235 0.00235 1.76778 D165 2.21166 0.00006 0.00000 0.00292 0.00292 2.21458 D166 1.77284 0.00004 0.00000 0.00202 0.00202 1.77486 D167 1.25810 0.00001 0.00000 0.00181 0.00181 1.25991 D168 -2.65313 0.00003 0.00000 0.00314 0.00314 -2.64999 D169 -0.00458 0.00002 0.00000 0.00057 0.00056 -0.00402 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020608 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-4.609163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317178 -1.357299 0.279740 2 6 0 1.316829 1.357216 0.281069 3 6 0 0.881390 0.697959 1.428401 4 6 0 0.881877 -0.699232 1.427945 5 1 0 1.165652 -2.444375 0.177299 6 1 0 1.164364 2.444245 0.179572 7 1 0 0.399842 1.253305 2.247613 8 1 0 0.400854 -1.255530 2.246801 9 6 0 2.399334 -0.760856 -0.553764 10 1 0 2.329225 -1.142670 -1.606948 11 1 0 3.381985 -1.129752 -0.145901 12 6 0 2.399662 0.762180 -0.552473 13 1 0 3.382012 1.129921 -0.142896 14 1 0 2.330731 1.145574 -1.605117 15 8 0 -2.143875 0.001770 0.266664 16 6 0 -1.463827 1.140214 -0.209625 17 6 0 -1.465416 -1.138956 -0.205896 18 6 0 -0.288704 0.702802 -1.012779 19 8 0 -1.940640 2.220917 0.097888 20 6 0 -0.289577 -0.705779 -1.010754 21 8 0 -1.943397 -2.218192 0.104938 22 1 0 0.118514 1.346301 -1.796648 23 1 0 0.113859 -1.351715 -1.794724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714516 0.000000 3 C 2.394456 1.393054 0.000000 4 C 1.393167 2.394470 1.397191 0.000000 5 H 1.102355 3.806010 3.394160 2.165679 0.000000 6 H 3.805933 1.102351 2.165448 3.394066 4.888620 7 H 3.395480 2.172317 1.100639 2.171777 4.306449 8 H 2.172403 3.395520 2.171822 1.100625 2.506214 9 C 1.490482 2.520911 2.891587 2.496727 2.211484 10 H 2.151720 3.292261 3.833730 3.391464 2.496373 11 H 2.120466 3.260703 3.474469 2.985445 2.597080 12 C 2.521219 1.490432 2.496625 2.891617 3.512456 13 H 3.260126 2.120469 2.984741 3.473329 4.217863 14 H 3.293076 2.151857 3.391634 3.834312 4.173985 15 O 3.718350 3.716708 3.314596 3.315894 4.116379 16 C 3.769753 2.831947 2.894610 3.401106 4.462415 17 C 2.833081 3.769470 3.398925 2.893541 2.962005 18 C 2.914357 2.163339 2.707121 3.048457 3.665536 19 O 4.842528 3.375002 3.471818 4.273514 5.605381 20 C 2.161369 2.916384 3.048134 2.705476 2.559664 21 O 3.376839 4.841863 4.270236 3.469835 3.118105 22 H 3.613536 2.398539 3.376873 3.894217 4.400249 23 H 2.398210 3.618613 3.895999 3.376563 2.487780 6 7 8 9 10 6 H 0.000000 7 H 2.505919 0.000000 8 H 4.306358 2.508835 0.000000 9 C 3.512207 3.987797 3.475887 0.000000 10 H 4.173069 4.931618 4.310770 1.122450 0.000000 11 H 4.218676 4.505669 3.824655 1.126073 1.800869 12 C 2.211603 3.475768 3.987771 1.523036 2.178378 13 H 2.597960 3.824016 4.504257 2.170139 2.901116 14 H 2.496412 4.310855 4.932241 2.178192 2.288245 15 O 4.113116 3.458467 3.460837 4.679257 4.982850 16 C 2.959622 3.086110 3.905209 4.319319 4.642340 17 C 4.461352 3.901514 3.084199 3.898752 4.045030 18 C 2.562368 3.377470 3.864636 3.094921 3.257661 19 O 3.114097 3.321964 4.710213 5.305751 5.696659 20 C 3.667897 3.863970 3.374995 2.728024 2.721111 21 O 5.603755 4.704585 3.318104 4.627853 4.726796 22 H 2.490929 4.055101 4.816505 3.344699 3.334398 23 H 4.405759 4.817510 4.052844 2.666925 2.233116 11 12 13 14 15 11 H 0.000000 12 C 2.170177 0.000000 13 H 2.259675 1.126054 0.000000 14 H 2.900268 1.122409 1.800979 0.000000 15 O 5.655589 4.678989 5.654723 4.983368 0.000000 16 C 5.351515 3.897051 4.846310 4.043031 1.409032 17 C 4.847782 4.321257 5.352507 4.646249 1.408856 18 C 4.193291 2.728134 3.796483 2.721828 2.360102 19 O 6.294185 4.624835 5.438646 4.722415 2.234816 20 C 3.795800 3.097891 4.195657 3.262941 2.360263 21 O 5.441260 5.308198 6.295336 5.701524 2.234855 22 H 4.416566 2.663232 3.664988 2.229547 3.344163 23 H 3.667224 3.352109 4.423559 3.344685 3.343443 16 17 18 19 20 16 C 0.000000 17 C 2.279174 0.000000 18 C 1.489061 2.329761 0.000000 19 O 1.220587 3.406886 2.503427 0.000000 20 C 2.329884 1.489308 1.408582 3.538452 0.000000 21 O 3.407026 1.220587 3.538291 4.439115 2.503454 22 H 2.250537 3.349004 1.092872 2.931610 2.234994 23 H 3.348334 2.250278 2.234845 4.535046 1.092979 21 22 23 21 O 0.000000 22 H 4.535759 0.000000 23 H 2.931177 2.698020 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304458 -1.357967 0.294203 2 6 0 1.304210 1.356545 0.299079 3 6 0 0.847594 0.695818 1.437298 4 6 0 0.848025 -0.701372 1.435021 5 1 0 1.154802 -2.444897 0.187553 6 1 0 1.153699 2.443716 0.196203 7 1 0 0.351002 1.250125 2.248190 8 1 0 0.351914 -1.258706 2.244111 9 6 0 2.401872 -0.760509 -0.518363 10 1 0 2.351237 -1.140940 -1.573162 11 1 0 3.376795 -1.130009 -0.092878 12 6 0 2.402246 0.762524 -0.515071 13 1 0 3.376870 1.129659 -0.086915 14 1 0 2.352814 1.147299 -1.568307 15 8 0 -2.155699 0.001362 0.218895 16 6 0 -1.466906 1.140380 -0.243244 17 6 0 -1.468669 -1.138793 -0.242529 18 6 0 -0.277149 0.703937 -1.025098 19 8 0 -1.949275 2.220713 0.056813 20 6 0 -0.278124 -0.704645 -1.024934 21 8 0 -1.952366 -2.218400 0.057997 22 1 0 0.144527 1.348432 -1.800458 23 1 0 0.139713 -1.349583 -1.802154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579029 0.8574845 0.6505739 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 468.5798404691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.515040993139E-01 A.U. after 12 cycles Convg = 0.7779D-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 -0.000102512 0.000015545 0.000104439 2 6 -0.000068158 -0.000002508 0.000090860 3 6 0.000006290 0.000009802 0.000014363 4 6 -0.000006561 -0.000029028 -0.000035461 5 1 0.000017657 -0.000016413 0.000001101 6 1 -0.000014442 -0.000000815 -0.000055268 7 1 -0.000004680 -0.000004352 -0.000006835 8 1 0.000001670 0.000001839 0.000000266 9 6 0.000014768 0.000015029 -0.000063531 10 1 -0.000000398 0.000001723 -0.000002212 11 1 0.000025573 0.000020896 0.000012271 12 6 -0.000025820 -0.000108215 -0.000039992 13 1 0.000031362 -0.000003096 0.000007258 14 1 0.000016501 0.000035364 -0.000008473 15 8 -0.000019644 0.000020311 -0.000015106 16 6 -0.000030663 0.000038512 0.000059649 17 6 0.000020391 -0.000086921 0.000033339 18 6 0.000116712 -0.000015416 0.000043035 19 8 0.000028014 -0.000030777 -0.000001126 20 6 0.000015808 0.000085426 -0.000083771 21 8 0.000015285 0.000040927 0.000008657 22 1 -0.000060955 0.000000540 -0.000065761 23 1 0.000023803 0.000011629 0.000002298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116712 RMS 0.000042078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052001 RMS 0.000010725 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 12 13 17 19 20 21 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 --- -0.04217 0.00062 0.00270 0.00801 0.00986 Eigenvalues --- 0.01125 0.01164 0.01392 0.01634 0.01843 Eigenvalues --- 0.02194 0.02485 0.02543 0.02701 0.02771 Eigenvalues --- 0.03222 0.03445 0.03569 0.03684 0.03909 Eigenvalues --- 0.04274 0.04922 0.05027 0.05073 0.05810 Eigenvalues --- 0.05908 0.06431 0.06849 0.07514 0.07956 Eigenvalues --- 0.08169 0.08697 0.09739 0.10279 0.12349 Eigenvalues --- 0.13018 0.14998 0.15376 0.20786 0.24123 Eigenvalues --- 0.24995 0.25056 0.25924 0.26048 0.27293 Eigenvalues --- 0.27725 0.29134 0.31041 0.31066 0.31225 Eigenvalues --- 0.31326 0.31440 0.31598 0.31894 0.33517 Eigenvalues --- 0.33807 0.34708 0.36242 0.43095 0.47343 Eigenvalues --- 0.58348 0.94897 1.01955 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35734 -0.32913 -0.21387 -0.19321 -0.17113 R24 R21 R5 R13 R15 1 -0.16880 -0.15931 -0.15354 -0.13990 -0.12489 RFO step: Lambda0=3.618520733D-09 Lambda=-3.45104917D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031627 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 -0.00003 0.00000 -0.00016 -0.00016 2.63254 R2 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R3 2.81660 0.00005 0.00000 0.00017 0.00017 2.81677 R4 4.08440 -0.00001 0.00000 0.00048 0.00048 4.08487 R5 4.53196 0.00000 0.00000 0.00008 0.00008 4.53204 R6 2.63249 -0.00001 0.00000 -0.00004 -0.00004 2.63245 R7 2.08314 0.00001 0.00000 0.00002 0.00002 2.08316 R8 2.81651 0.00005 0.00000 0.00017 0.00017 2.81667 R9 4.08812 -0.00002 0.00000 -0.00044 -0.00044 4.08767 R10 4.53258 0.00002 0.00000 0.00015 0.00015 4.53273 R11 2.64031 0.00000 0.00000 0.00003 0.00003 2.64034 R12 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R13 5.11572 0.00000 0.00000 -0.00022 -0.00022 5.11550 R14 2.07988 0.00000 0.00000 -0.00001 -0.00001 2.07987 R15 5.11261 -0.00001 0.00000 0.00020 0.00020 5.11281 R16 4.83706 0.00001 0.00000 0.00068 0.00068 4.83774 R17 4.84217 -0.00002 0.00000 -0.00112 -0.00112 4.84105 R18 2.12112 0.00000 0.00000 0.00002 0.00002 2.12114 R19 2.12797 0.00002 0.00000 0.00006 0.00006 2.12803 R20 2.87812 -0.00005 0.00000 -0.00016 -0.00016 2.87796 R21 5.15522 0.00000 0.00000 -0.00058 -0.00058 5.15464 R22 2.12793 0.00003 0.00000 0.00011 0.00011 2.12804 R23 2.12105 0.00002 0.00000 0.00004 0.00004 2.12109 R24 5.15543 -0.00001 0.00000 0.00007 0.00007 5.15549 R25 2.66268 -0.00001 0.00000 -0.00003 -0.00003 2.66265 R26 2.66235 0.00002 0.00000 0.00007 0.00007 2.66242 R27 2.81392 0.00003 0.00000 0.00013 0.00013 2.81404 R28 2.30658 -0.00004 0.00000 -0.00004 -0.00004 2.30653 R29 2.81438 0.00002 0.00000 0.00004 0.00004 2.81442 R30 2.30657 -0.00004 0.00000 -0.00005 -0.00005 2.30653 R31 2.66183 -0.00003 0.00000 -0.00009 -0.00009 2.66174 R32 2.06523 0.00001 0.00000 0.00005 0.00005 2.06528 R33 2.06543 0.00000 0.00000 -0.00002 -0.00002 2.06541 A1 2.09376 0.00001 0.00000 0.00009 0.00009 2.09384 A2 2.09292 0.00001 0.00000 0.00024 0.00024 2.09316 A3 2.15920 0.00001 0.00000 -0.00007 -0.00007 2.15913 A4 2.02913 -0.00003 0.00000 -0.00017 -0.00017 2.02896 A5 1.42320 0.00000 0.00000 0.00008 0.00008 1.42328 A6 1.45014 -0.00002 0.00000 -0.00048 -0.00048 1.44967 A7 2.09355 0.00002 0.00000 0.00026 0.00026 2.09381 A8 2.09298 0.00000 0.00000 -0.00009 -0.00009 2.09289 A9 2.15931 0.00001 0.00000 0.00009 0.00009 2.15940 A10 2.02938 -0.00002 0.00000 -0.00010 -0.00010 2.02928 A11 1.42592 -0.00001 0.00000 -0.00046 -0.00046 1.42546 A12 1.44718 -0.00001 0.00000 0.00016 0.00016 1.44734 A13 2.06334 0.00000 0.00000 -0.00005 -0.00005 2.06329 A14 2.10713 0.00000 0.00000 0.00002 0.00002 2.10715 A15 2.10013 0.00000 0.00000 0.00002 0.00002 2.10015 A16 1.57244 0.00000 0.00000 0.00010 0.00010 1.57255 A17 2.07279 0.00000 0.00000 -0.00009 -0.00009 2.07270 A18 2.06318 0.00000 0.00000 0.00006 0.00006 2.06324 A19 2.10713 0.00000 0.00000 -0.00005 -0.00005 2.10708 A20 2.10023 0.00000 0.00000 0.00000 0.00000 2.10023 A21 1.57336 0.00000 0.00000 -0.00013 -0.00013 1.57323 A22 2.07164 0.00001 0.00000 0.00015 0.00015 2.07179 A23 1.92116 0.00001 0.00000 0.00004 0.00004 1.92119 A24 1.87542 0.00001 0.00000 0.00015 0.00015 1.87557 A25 1.98215 -0.00001 0.00000 -0.00004 -0.00004 1.98211 A26 1.85763 0.00000 0.00000 -0.00009 -0.00009 1.85754 A27 1.91875 0.00000 0.00000 0.00003 0.00003 1.91878 A28 1.35730 0.00000 0.00000 -0.00061 -0.00061 1.35669 A29 1.90403 -0.00001 0.00000 -0.00009 -0.00009 1.90394 A30 2.75823 0.00001 0.00000 0.00024 0.00024 2.75847 A31 1.55096 0.00000 0.00000 0.00027 0.00027 1.55123 A32 1.98183 0.00000 0.00000 0.00004 0.00004 1.98187 A33 1.87550 0.00001 0.00000 -0.00006 -0.00006 1.87543 A34 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A35 1.90400 -0.00001 0.00000 -0.00017 -0.00017 1.90383 A36 1.91853 0.00001 0.00000 0.00028 0.00028 1.91881 A37 1.54867 0.00001 0.00000 -0.00026 -0.00026 1.54841 A38 1.85787 0.00000 0.00000 -0.00011 -0.00011 1.85776 A39 2.76019 0.00000 0.00000 0.00004 0.00004 2.76023 A40 1.35787 0.00000 0.00000 0.00070 0.00070 1.35857 A41 1.88430 0.00000 0.00000 0.00000 0.00000 1.88429 A42 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A43 2.02825 0.00001 0.00000 0.00004 0.00004 2.02829 A44 2.35217 -0.00001 0.00000 -0.00005 -0.00005 2.35212 A45 1.90284 0.00000 0.00000 -0.00003 -0.00003 1.90281 A46 2.02853 -0.00001 0.00000 -0.00007 -0.00007 2.02847 A47 2.35177 0.00002 0.00000 0.00010 0.00010 2.35187 A48 1.74593 -0.00002 0.00000 -0.00018 -0.00018 1.74575 A49 1.87769 0.00000 0.00000 0.00008 0.00008 1.87777 A50 0.84529 0.00001 0.00000 0.00017 0.00017 0.84547 A51 0.95447 0.00001 0.00000 0.00001 0.00001 0.95448 A52 1.42553 -0.00002 0.00000 -0.00020 -0.00020 1.42533 A53 1.56798 0.00000 0.00000 0.00005 0.00005 1.56803 A54 2.07921 0.00002 0.00000 0.00029 0.00029 2.07950 A55 0.86042 0.00001 0.00000 0.00009 0.00009 0.86051 A56 1.56769 -0.00001 0.00000 -0.00013 -0.00013 1.56757 A57 2.31761 0.00000 0.00000 0.00022 0.00022 2.31783 A58 1.28939 0.00001 0.00000 0.00011 0.00011 1.28950 A59 2.31892 0.00000 0.00000 -0.00017 -0.00017 2.31876 A60 1.59293 -0.00001 0.00000 0.00004 0.00004 1.59298 A61 1.30883 0.00001 0.00000 0.00027 0.00027 1.30910 A62 1.86762 0.00000 0.00000 -0.00003 -0.00003 1.86759 A63 2.10361 0.00000 0.00000 0.00001 0.00001 2.10362 A64 2.20195 0.00000 0.00000 -0.00008 -0.00008 2.20187 A65 1.74831 -0.00002 0.00000 -0.00028 -0.00028 1.74803 A66 1.87741 0.00000 0.00000 -0.00006 -0.00006 1.87735 A67 0.84611 0.00000 0.00000 -0.00008 -0.00008 0.84603 A68 0.95484 0.00001 0.00000 0.00011 0.00011 0.95496 A69 1.42571 -0.00002 0.00000 -0.00024 -0.00024 1.42547 A70 1.56940 0.00001 0.00000 -0.00003 -0.00003 1.56938 A71 2.08077 0.00000 0.00000 -0.00024 -0.00024 2.08054 A72 0.86079 0.00000 0.00000 0.00000 0.00000 0.86079 A73 1.57126 -0.00001 0.00000 -0.00016 -0.00016 1.57110 A74 2.31793 0.00000 0.00000 -0.00013 -0.00013 2.31780 A75 1.28873 0.00000 0.00000 -0.00018 -0.00018 1.28855 A76 2.32101 -0.00001 0.00000 -0.00014 -0.00014 2.32088 A77 1.59062 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-0.00006 -0.81071 D34 2.97252 0.00000 0.00000 -0.00010 -0.00010 2.97241 D35 -0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00033 D36 2.16244 0.00000 0.00000 -0.00011 -0.00011 2.16233 D37 0.80922 0.00000 0.00000 -0.00007 -0.00007 0.80915 D38 -2.16342 0.00000 0.00000 -0.00017 -0.00017 -2.16360 D39 -0.00085 0.00000 0.00000 -0.00008 -0.00008 -0.00093 D40 -2.71356 0.00000 0.00000 0.00009 0.00009 -2.71347 D41 -1.59828 0.00001 0.00000 0.00014 0.00014 -1.59814 D42 1.87295 0.00001 0.00000 0.00013 0.00013 1.87307 D43 0.00164 0.00000 0.00000 0.00016 0.00016 0.00179 D44 -2.30871 0.00000 0.00000 0.00008 0.00008 -2.30863 D45 1.38386 0.00000 0.00000 0.00003 0.00003 1.38389 D46 2.49913 0.00001 0.00000 0.00009 0.00009 2.49922 D47 -0.31282 0.00000 0.00000 0.00007 0.00007 -0.31275 D48 -2.18413 0.00000 0.00000 0.00010 0.00010 -2.18403 D49 1.78871 0.00000 0.00000 0.00002 0.00002 1.78873 D50 2.71296 0.00000 0.00000 0.00006 0.00006 2.71303 D51 1.59770 0.00000 0.00000 0.00011 0.00011 1.59781 D52 -1.86907 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0.00030 3.12372 D108 0.00985 -0.00001 0.00000 -0.00039 -0.00039 0.00945 D109 -3.12343 -0.00001 0.00000 -0.00054 -0.00054 -3.12398 D110 -1.94888 0.00000 0.00000 -0.00007 -0.00007 -1.94895 D111 -1.51680 0.00000 0.00000 -0.00007 -0.00007 -1.51687 D112 -2.35322 0.00000 0.00000 -0.00025 -0.00025 -2.35347 D113 -1.88547 0.00000 0.00000 0.00000 0.00000 -1.88547 D114 0.00625 0.00000 0.00000 -0.00007 -0.00007 0.00618 D115 2.68937 -0.00001 0.00000 -0.00030 -0.00030 2.68907 D116 1.20309 0.00000 0.00000 -0.00009 -0.00009 1.20300 D117 1.63517 0.00000 0.00000 -0.00009 -0.00009 1.63508 D118 0.79874 -0.00001 0.00000 -0.00026 -0.00026 0.79849 D119 1.26649 0.00000 0.00000 -0.00001 -0.00001 1.26648 D120 -3.12496 -0.00001 0.00000 -0.00009 -0.00009 -3.12505 D121 -0.44185 -0.00001 0.00000 -0.00031 -0.00031 -0.44216 D122 1.94974 0.00000 0.00000 0.00018 0.00018 1.94992 D123 1.51875 0.00001 0.00000 0.00023 0.00023 1.51898 D124 2.35533 0.00000 0.00000 0.00015 0.00015 2.35548 D125 1.88323 0.00001 0.00000 0.00024 0.00024 1.88347 D126 -0.00593 0.00001 0.00000 0.00035 0.00035 -0.00558 D127 -2.68563 0.00000 0.00000 -0.00018 -0.00018 -2.68581 D128 -1.20236 0.00000 0.00000 0.00038 0.00038 -1.20198 D129 -1.63334 0.00001 0.00000 0.00042 0.00042 -1.63292 D130 -0.79677 0.00000 0.00000 0.00034 0.00034 -0.79642 D131 -1.26887 0.00001 0.00000 0.00043 0.00043 -1.26844 D132 3.12516 0.00000 0.00000 0.00054 0.00054 3.12570 D133 0.44546 0.00000 0.00000 0.00001 0.00001 0.44548 D134 -0.00260 0.00000 0.00000 -0.00003 -0.00003 -0.00263 D135 0.44420 0.00000 0.00000 -0.00008 -0.00008 0.44412 D136 0.00448 -0.00001 0.00000 -0.00009 -0.00009 0.00439 D137 -0.51047 -0.00001 0.00000 -0.00019 -0.00019 -0.51067 D138 1.86282 -0.00002 0.00000 -0.00035 -0.00035 1.86247 D139 -1.77440 -0.00001 0.00000 0.00020 0.00020 -1.77420 D140 -0.44764 0.00001 0.00000 -0.00003 -0.00003 -0.44767 D141 -0.00084 0.00000 0.00000 -0.00008 -0.00008 -0.00093 D142 -0.44056 0.00000 0.00000 -0.00009 -0.00009 -0.44065 D143 -0.95552 -0.00001 0.00000 -0.00019 -0.00019 -0.95571 D144 1.41777 -0.00002 0.00000 -0.00035 -0.00035 1.41742 D145 -2.21944 0.00000 0.00000 0.00020 0.00020 -2.21924 D146 -0.01236 0.00001 0.00000 0.00006 0.00006 -0.01230 D147 0.43443 0.00001 0.00000 0.00001 0.00001 0.43444 D148 -0.00529 0.00001 0.00000 0.00000 0.00000 -0.00528 D149 -0.52024 0.00000 0.00000 -0.00010 -0.00010 -0.52034 D150 1.85305 -0.00001 0.00000 -0.00026 -0.00026 1.85279 D151 -1.78416 0.00000 0.00000 0.00029 0.00029 -1.78387 D152 0.50658 0.00002 0.00000 -0.00002 -0.00002 0.50656 D153 0.95338 0.00001 0.00000 -0.00007 -0.00007 0.95331 D154 0.51366 0.00001 0.00000 -0.00008 -0.00008 0.51358 D155 -0.00130 0.00000 0.00000 -0.00018 -0.00018 -0.00148 D156 2.37199 -0.00001 0.00000 -0.00034 -0.00034 2.37165 D157 -1.26522 0.00001 0.00000 0.00021 0.00021 -1.26501 D158 -1.86560 0.00002 0.00000 0.00015 0.00015 -1.86545 D159 -1.41881 0.00002 0.00000 0.00011 0.00011 -1.41870 D160 -1.85853 0.00001 0.00000 0.00010 0.00010 -1.85843 D161 -2.37348 0.00001 0.00000 -0.00001 -0.00001 -2.37349 D162 -0.00019 0.00000 0.00000 -0.00016 -0.00016 -0.00035 D163 2.64578 0.00001 0.00000 0.00038 0.00038 2.64617 D164 1.76778 0.00002 0.00000 0.00036 0.00036 1.76815 D165 2.21458 0.00002 0.00000 0.00031 0.00031 2.21489 D166 1.77486 0.00001 0.00000 0.00031 0.00031 1.77517 D167 1.25991 0.00001 0.00000 0.00020 0.00020 1.26011 D168 -2.64999 0.00000 0.00000 0.00005 0.00005 -2.64994 D169 -0.00402 0.00001 0.00000 0.00059 0.00059 -0.00342 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-1.707431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317247 -1.357320 0.279973 2 6 0 1.316586 1.357179 0.281013 3 6 0 0.881113 0.698005 1.428352 4 6 0 0.881812 -0.699204 1.427996 5 1 0 1.165895 -2.444437 0.177563 6 1 0 1.163896 2.444139 0.179015 7 1 0 0.399353 1.253350 2.247428 8 1 0 0.400904 -1.255518 2.246903 9 6 0 2.399084 -0.760836 -0.554075 10 1 0 2.328258 -1.142290 -1.607352 11 1 0 3.382017 -1.130011 -0.147054 12 6 0 2.399748 0.762114 -0.552236 13 1 0 3.382012 1.129329 -0.141824 14 1 0 2.331689 1.146199 -1.604709 15 8 0 -2.143837 0.001825 0.266592 16 6 0 -1.463717 1.140232 -0.209630 17 6 0 -1.465242 -1.138949 -0.205764 18 6 0 -0.288594 0.702777 -1.012887 19 8 0 -1.940380 2.220956 0.097951 20 6 0 -0.289552 -0.705753 -1.010866 21 8 0 -1.942981 -2.218120 0.105570 22 1 0 0.118494 1.346194 -1.796926 23 1 0 0.114069 -1.351812 -1.794625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714500 0.000000 3 C 2.394442 1.393031 0.000000 4 C 1.393082 2.394433 1.397209 0.000000 5 H 1.102369 3.806007 3.394188 2.165669 0.000000 6 H 3.805890 1.102361 2.165593 3.394132 4.888576 7 H 3.395439 2.172299 1.100630 2.171797 4.306455 8 H 2.172295 3.395495 2.171838 1.100621 2.506174 9 C 1.490570 2.520944 2.891793 2.496901 2.211461 10 H 2.151831 3.291922 3.833591 3.391441 2.496517 11 H 2.120683 3.261190 3.475351 2.986202 2.596976 12 C 2.521186 1.490519 2.496616 2.891522 3.512402 13 H 3.259539 2.120541 2.984290 3.472588 4.217225 14 H 3.293741 2.151951 3.391830 3.834704 4.174714 15 O 3.718408 3.716412 3.314314 3.315849 4.116606 16 C 3.769780 2.831586 2.894266 3.401007 4.462581 17 C 2.832996 3.769108 3.398547 2.893304 2.962113 18 C 2.914483 2.163104 2.707007 3.048493 3.665742 19 O 4.842450 3.374529 3.471336 4.273303 5.605459 20 C 2.161621 2.916216 3.048078 2.705584 2.560021 21 O 3.376459 4.841314 4.269549 3.469203 3.117934 22 H 3.613794 2.398619 3.377004 3.894411 4.400516 23 H 2.398254 3.618418 3.895856 3.376480 2.487909 6 7 8 9 10 6 H 0.000000 7 H 2.506160 0.000000 8 H 4.306481 2.508868 0.000000 9 C 3.512118 3.988017 3.476048 0.000000 10 H 4.172448 4.931439 4.310777 1.122460 0.000000 11 H 4.219115 4.506688 3.825417 1.126106 1.800841 12 C 2.211621 3.475775 3.987656 1.522951 2.178333 13 H 2.598404 3.823632 4.503390 2.169982 2.901452 14 H 2.496008 4.310958 4.932656 2.178338 2.288493 15 O 4.112622 3.458011 3.460961 4.679025 4.981998 16 C 2.958980 3.085605 3.905251 4.319019 4.641402 17 C 4.460823 3.901020 3.084098 3.898372 4.044145 18 C 2.561776 3.377285 3.864785 3.094557 3.256621 19 O 3.113343 3.321274 4.710146 5.305390 5.695679 20 C 3.667444 3.863826 3.375208 2.727720 2.720164 21 O 5.603101 4.703742 3.317485 4.627347 4.725992 22 H 2.490520 4.055157 4.816765 3.344450 3.333400 23 H 4.405296 4.817307 4.052839 2.666366 2.231951 11 12 13 14 15 11 H 0.000000 12 C 2.170060 0.000000 13 H 2.259346 1.126112 0.000000 14 H 2.899842 1.122432 1.800971 0.000000 15 O 5.655724 4.678962 5.654474 4.984144 0.000000 16 C 5.351547 3.897013 4.846216 4.043684 1.409015 17 C 4.847622 4.321138 5.352107 4.647110 1.408893 18 C 4.193109 2.728169 3.796584 2.722638 2.360154 19 O 6.294197 4.624681 5.438474 4.722787 2.234810 20 C 3.795601 3.097953 4.195610 3.263936 2.360283 21 O 5.440901 5.307900 6.294615 5.702324 2.234822 22 H 4.416362 2.663555 3.665644 2.230510 3.344186 23 H 3.666493 3.352095 4.423490 3.345738 3.343515 16 17 18 19 20 16 C 0.000000 17 C 2.279185 0.000000 18 C 1.489128 2.329786 0.000000 19 O 1.220564 3.406899 2.503442 0.000000 20 C 2.329872 1.489327 1.408532 3.538408 0.000000 21 O 3.406990 1.220563 3.538303 4.439084 2.503500 22 H 2.250627 3.349023 1.092897 2.931677 2.234923 23 H 3.348418 2.250337 2.234858 4.535116 1.092970 21 22 23 21 O 0.000000 22 H 4.535803 0.000000 23 H 2.931329 2.698011 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304587 -1.357912 0.294337 2 6 0 1.303777 1.356583 0.299237 3 6 0 0.847096 0.695762 1.437347 4 6 0 0.847868 -0.701445 1.435010 5 1 0 1.155215 -2.444885 0.187582 6 1 0 1.152957 2.443684 0.195971 7 1 0 0.350176 1.249927 2.248122 8 1 0 0.351856 -1.258937 2.244048 9 6 0 2.401703 -0.760215 -0.518617 10 1 0 2.350475 -1.140167 -1.573571 11 1 0 3.376922 -1.129951 -0.093933 12 6 0 2.402261 0.762730 -0.514594 13 1 0 3.376713 1.129380 -0.085481 14 1 0 2.353747 1.148316 -1.567600 15 8 0 -2.155716 0.001178 0.218599 16 6 0 -1.466920 1.140278 -0.243281 17 6 0 -1.468408 -1.138907 -0.242696 18 6 0 -0.277057 0.703995 -1.025192 19 8 0 -1.949267 2.220551 0.056932 20 6 0 -0.277986 -0.704537 -1.025198 21 8 0 -1.951798 -2.218531 0.058170 22 1 0 0.144496 1.348539 -1.800615 23 1 0 0.140157 -1.349469 -1.802246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578922 0.8575847 0.6506427 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 468.5870153941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.515043325848E-01 A.U. after 10 cycles Convg = 0.8974D-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 -0.000014739 -0.000004488 0.000012744 2 6 -0.000007456 -0.000005915 0.000030399 3 6 0.000004642 0.000024291 0.000010480 4 6 0.000004212 -0.000021790 -0.000002644 5 1 0.000011200 -0.000006121 0.000006392 6 1 -0.000004239 -0.000006225 -0.000025494 7 1 -0.000007608 -0.000003120 -0.000001535 8 1 -0.000005418 0.000003436 0.000005933 9 6 -0.000006012 -0.000037262 -0.000024033 10 1 -0.000004042 -0.000002672 0.000006458 11 1 -0.000002540 0.000015075 0.000015819 12 6 -0.000023902 -0.000013237 0.000002374 13 1 0.000002575 0.000003330 -0.000000621 14 1 0.000002933 0.000008607 0.000007611 15 8 0.000004137 0.000013555 -0.000017570 16 6 0.000002575 -0.000004592 0.000023506 17 6 0.000039948 -0.000024306 0.000017343 18 6 0.000062723 -0.000009593 0.000025303 19 8 0.000008099 0.000011240 0.000009288 20 6 -0.000021391 0.000053311 -0.000061892 21 8 -0.000001427 -0.000002289 0.000006711 22 1 -0.000057095 -0.000001954 -0.000044620 23 1 0.000012822 0.000010719 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062723 RMS 0.000020287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016162 RMS 0.000005015 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 17 19 20 21 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 --- -0.04206 0.00106 0.00268 0.00809 0.00987 Eigenvalues --- 0.01112 0.01169 0.01379 0.01633 0.01839 Eigenvalues --- 0.02149 0.02478 0.02535 0.02695 0.02761 Eigenvalues --- 0.03217 0.03433 0.03562 0.03676 0.03901 Eigenvalues --- 0.04268 0.04917 0.05026 0.05071 0.05811 Eigenvalues --- 0.05898 0.06425 0.06848 0.07508 0.07935 Eigenvalues --- 0.08144 0.08697 0.09738 0.10274 0.12352 Eigenvalues --- 0.13019 0.14977 0.15373 0.20784 0.24126 Eigenvalues --- 0.24993 0.25057 0.25924 0.26048 0.27293 Eigenvalues --- 0.27739 0.29162 0.31040 0.31066 0.31226 Eigenvalues --- 0.31326 0.31442 0.31605 0.31903 0.33517 Eigenvalues --- 0.33808 0.34711 0.36241 0.43092 0.47354 Eigenvalues --- 0.58360 0.94897 1.01965 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35779 -0.32857 -0.21500 -0.19318 -0.17162 R24 R21 R5 R13 R15 1 -0.16879 -0.15963 -0.15338 -0.13997 -0.12444 RFO step: Lambda0=1.333449254D-10 Lambda=-1.88430174D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029858 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00000 0.00000 -0.00003 -0.00003 2.63251 R2 2.08318 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81677 -0.00001 0.00000 -0.00007 -0.00007 2.81670 R4 4.08487 0.00000 0.00000 0.00060 0.00060 4.08547 R5 4.53204 0.00000 0.00000 0.00036 0.00036 4.53240 R6 2.63245 0.00000 0.00000 -0.00003 -0.00003 2.63242 R7 2.08316 0.00000 0.00000 -0.00002 -0.00002 2.08314 R8 2.81667 0.00000 0.00000 -0.00002 -0.00002 2.81665 R9 4.08767 -0.00001 0.00000 -0.00045 -0.00045 4.08723 R10 4.53273 0.00002 0.00000 0.00050 0.00050 4.53323 R11 2.64034 0.00001 0.00000 0.00009 0.00009 2.64043 R12 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R13 5.11550 0.00000 0.00000 -0.00012 -0.00012 5.11538 R14 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R15 5.11281 0.00000 0.00000 0.00048 0.00048 5.11329 R16 4.83774 0.00001 0.00000 0.00091 0.00091 4.83865 R17 4.84105 -0.00001 0.00000 -0.00098 -0.00098 4.84007 R18 2.12114 0.00000 0.00000 -0.00002 -0.00002 2.12113 R19 2.12803 0.00000 0.00000 -0.00001 -0.00001 2.12802 R20 2.87796 0.00000 0.00000 0.00002 0.00002 2.87798 R21 5.15464 -0.00001 0.00000 -0.00064 -0.00064 5.15401 R22 2.12804 0.00000 0.00000 0.00003 0.00003 2.12808 R23 2.12109 0.00000 0.00000 -0.00005 -0.00005 2.12104 R24 5.15549 -0.00001 0.00000 -0.00005 -0.00005 5.15544 R25 2.66265 -0.00001 0.00000 -0.00006 -0.00006 2.66259 R26 2.66242 0.00001 0.00000 0.00005 0.00005 2.66247 R27 2.81404 0.00000 0.00000 0.00002 0.00002 2.81406 R28 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R29 2.81442 -0.00001 0.00000 -0.00009 -0.00009 2.81433 R30 2.30653 0.00000 0.00000 0.00000 0.00000 2.30653 R31 2.66174 -0.00001 0.00000 -0.00008 -0.00008 2.66166 R32 2.06528 0.00000 0.00000 0.00003 0.00003 2.06530 R33 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06540 A1 2.09384 0.00000 0.00000 0.00008 0.00008 2.09393 A2 2.09316 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-2.37339 D162 -0.00035 0.00000 0.00000 -0.00014 -0.00014 -0.00050 D163 2.64617 0.00001 0.00000 0.00035 0.00035 2.64651 D164 1.76815 0.00001 0.00000 0.00067 0.00067 1.76882 D165 2.21489 0.00001 0.00000 0.00059 0.00059 2.21548 D166 1.77517 0.00001 0.00000 0.00066 0.00066 1.77583 D167 1.26011 0.00001 0.00000 0.00054 0.00054 1.26065 D168 -2.64994 0.00000 0.00000 0.00031 0.00031 -2.64964 D169 -0.00342 0.00001 0.00000 0.00080 0.00080 -0.00263 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001979 0.001800 NO RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-9.415069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317343 -1.357377 0.280181 2 6 0 1.316351 1.357168 0.280914 3 6 0 0.880896 0.698104 1.428305 4 6 0 0.881834 -0.699152 1.428093 5 1 0 1.166197 -2.444531 0.177869 6 1 0 1.163529 2.444058 0.178467 7 1 0 0.398874 1.253437 2.247242 8 1 0 0.400970 -1.255408 2.247077 9 6 0 2.398782 -0.760878 -0.554305 10 1 0 2.327252 -1.142054 -1.607627 11 1 0 3.381901 -1.130358 -0.148024 12 6 0 2.399754 0.762081 -0.551987 13 1 0 3.381860 1.128882 -0.140777 14 1 0 2.332450 1.146676 -1.604297 15 8 0 -2.143672 0.001841 0.266474 16 6 0 -1.463540 1.140250 -0.209627 17 6 0 -1.464982 -1.138966 -0.205746 18 6 0 -0.288496 0.702783 -1.013012 19 8 0 -1.939924 2.221017 0.098258 20 6 0 -0.289517 -0.705703 -1.011056 21 8 0 -1.942484 -2.218127 0.105990 22 1 0 0.118242 1.346121 -1.797319 23 1 0 0.114251 -1.351817 -1.794686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714545 0.000000 3 C 2.394510 1.393016 0.000000 4 C 1.393065 2.394426 1.397256 0.000000 5 H 1.102368 3.806058 3.394281 2.165703 0.000000 6 H 3.805905 1.102352 2.165717 3.394213 4.888590 7 H 3.395477 2.172320 1.100635 2.171833 4.306513 8 H 2.172284 3.395479 2.171849 1.100630 2.506234 9 C 1.490533 2.520985 2.891946 2.496967 2.211342 10 H 2.151766 3.291598 3.833408 3.391311 2.496495 11 H 2.120683 3.261636 3.476077 2.986707 2.596652 12 C 2.521155 1.490508 2.496514 2.891366 3.512366 13 H 3.258975 2.120439 2.983690 3.471770 4.216631 14 H 3.294235 2.151925 3.391888 3.834939 4.175288 15 O 3.718372 3.716030 3.314008 3.315786 4.116774 16 C 3.769796 2.831162 2.893906 3.400927 4.462771 17 C 2.832872 3.768731 3.398249 2.893167 2.962223 18 C 2.914674 2.162868 2.706941 3.048621 3.666049 19 O 4.842292 3.373860 3.470636 4.272958 5.605504 20 C 2.161937 2.916065 3.048119 2.705837 2.560502 21 O 3.376049 4.840799 4.269004 3.468720 3.117743 22 H 3.614243 2.398883 3.377309 3.894804 4.400980 23 H 2.398444 3.618253 3.895843 3.376604 2.488290 6 7 8 9 10 6 H 0.000000 7 H 2.506413 0.000000 8 H 4.306587 2.508846 0.000000 9 C 3.512039 3.988204 3.476141 0.000000 10 H 4.171880 4.931231 4.310702 1.122452 0.000000 11 H 4.219504 4.507575 3.825976 1.126101 1.800795 12 C 2.211529 3.475721 3.987501 1.522961 2.178386 13 H 2.598575 3.823134 4.502487 2.169940 2.901896 14 H 2.495561 4.310971 4.932921 2.178450 2.288739 15 O 4.112146 3.457524 3.461022 4.678602 4.980955 16 C 2.958382 3.085061 3.905250 4.318637 4.640412 17 C 4.460353 3.900603 3.084101 3.897835 4.043058 18 C 2.561257 3.377122 3.864979 3.094217 3.255630 19 O 3.112492 3.320289 4.709856 5.304895 5.694654 20 C 3.667057 3.863757 3.375557 2.727383 2.719150 21 O 5.602548 4.703050 3.317056 4.626679 4.724940 22 H 2.490346 4.055345 4.817160 3.344457 3.332675 23 H 4.404882 4.817213 4.053067 2.665865 2.230776 11 12 13 14 15 11 H 0.000000 12 C 2.170051 0.000000 13 H 2.259251 1.126129 0.000000 14 H 2.899476 1.122408 1.800963 0.000000 15 O 5.655585 4.678736 5.653988 4.984586 0.000000 16 C 5.351426 3.896828 4.845902 4.044093 1.408981 17 C 4.847235 4.320886 5.351564 4.647644 1.408919 18 C 4.192902 2.728140 3.796560 2.723237 2.360102 19 O 6.293981 4.624297 5.437948 4.722932 2.234849 20 C 3.795322 3.097954 4.195485 3.264653 2.360210 21 O 5.440298 5.307505 6.293807 5.702810 2.234836 22 H 4.416401 2.664067 3.666405 2.231536 3.344037 23 H 3.665798 3.352073 4.423409 3.346510 3.343499 16 17 18 19 20 16 C 0.000000 17 C 2.279220 0.000000 18 C 1.489139 2.329772 0.000000 19 O 1.220571 3.406975 2.503432 0.000000 20 C 2.329842 1.489281 1.408488 3.538377 0.000000 21 O 3.407008 1.220564 3.538299 4.439152 2.503501 22 H 2.250596 3.348934 1.092912 2.931673 2.234829 23 H 3.348468 2.250336 2.234860 4.535198 1.092963 21 22 23 21 O 0.000000 22 H 4.535752 0.000000 23 H 2.931419 2.697943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304684 -1.357889 0.294543 2 6 0 1.303350 1.356652 0.299190 3 6 0 0.846675 0.695884 1.437315 4 6 0 0.847787 -0.701370 1.435095 5 1 0 1.155602 -2.444907 0.187859 6 1 0 1.152331 2.443675 0.195489 7 1 0 0.349414 1.249982 2.247933 8 1 0 0.351817 -1.258860 2.244173 9 6 0 2.401409 -0.760078 -0.518787 10 1 0 2.349560 -1.139733 -1.573809 11 1 0 3.376834 -1.130054 -0.094796 12 6 0 2.402154 0.762876 -0.514244 13 1 0 3.376383 1.129173 -0.084279 14 1 0 2.354418 1.148991 -1.567067 15 8 0 -2.155640 0.001022 0.218332 16 6 0 -1.466894 1.140185 -0.243366 17 6 0 -1.468132 -1.139035 -0.242815 18 6 0 -0.277035 0.703994 -1.025355 19 8 0 -1.949062 2.220459 0.057156 20 6 0 -0.277921 -0.704494 -1.025459 21 8 0 -1.951228 -2.218692 0.058408 22 1 0 0.144166 1.348507 -1.801016 23 1 0 0.140453 -1.349433 -1.802365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578312 0.8577323 0.6507312 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 468.5961874141 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.515044370170E-01 A.U. after 10 cycles Convg = 0.8314D-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 -0.000015958 0.000003708 0.000035816 2 6 0.000000144 -0.000003020 0.000014613 3 6 -0.000008679 -0.000003638 0.000009651 4 6 0.000005576 -0.000009761 -0.000015044 5 1 -0.000004826 -0.000003896 0.000010716 6 1 -0.000005251 0.000002595 0.000000030 7 1 -0.000001900 -0.000005262 -0.000003943 8 1 -0.000001204 0.000004696 0.000001815 9 6 0.000016280 -0.000011461 -0.000024387 10 1 0.000001855 0.000000686 -0.000003392 11 1 0.000002109 0.000016091 0.000019625 12 6 0.000007241 -0.000017217 0.000013659 13 1 0.000003663 0.000003998 -0.000008492 14 1 -0.000003502 -0.000004360 -0.000005519 15 8 -0.000019481 0.000003902 0.000008070 16 6 0.000010529 0.000009351 0.000034268 17 6 0.000021701 -0.000016828 0.000023607 18 6 0.000038175 0.000003451 -0.000021763 19 8 0.000000223 -0.000005254 0.000000497 20 6 -0.000015135 0.000017003 -0.000060136 21 8 -0.000004302 0.000004962 -0.000001357 22 1 -0.000034864 0.000000302 -0.000025870 23 1 0.000007607 0.000009952 -0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060136 RMS 0.000015353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018493 RMS 0.000003723 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 12 13 17 19 20 21 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 --- -0.04194 0.00137 0.00269 0.00808 0.00985 Eigenvalues --- 0.01059 0.01198 0.01368 0.01635 0.01835 Eigenvalues --- 0.02074 0.02460 0.02526 0.02688 0.02752 Eigenvalues --- 0.03210 0.03430 0.03554 0.03666 0.03880 Eigenvalues --- 0.04263 0.04912 0.05023 0.05070 0.05811 Eigenvalues --- 0.05891 0.06422 0.06845 0.07497 0.07877 Eigenvalues --- 0.08125 0.08697 0.09738 0.10269 0.12353 Eigenvalues --- 0.13020 0.14939 0.15371 0.20782 0.24133 Eigenvalues --- 0.24990 0.25058 0.25924 0.26048 0.27292 Eigenvalues --- 0.27750 0.29189 0.31040 0.31066 0.31225 Eigenvalues --- 0.31326 0.31444 0.31610 0.31912 0.33518 Eigenvalues --- 0.33808 0.34714 0.36241 0.43088 0.47342 Eigenvalues --- 0.58372 0.94897 1.01982 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35669 -0.32934 -0.21352 -0.19533 -0.17295 R24 R21 R5 R13 R15 1 -0.16850 -0.15847 -0.15371 -0.13986 -0.12516 RFO step: Lambda0=1.024333913D-09 Lambda=-5.22110715D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007214 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00001 0.00000 -0.00004 -0.00004 2.63248 R2 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R3 2.81670 0.00001 0.00000 0.00006 0.00006 2.81676 R4 4.08547 0.00000 0.00000 0.00017 0.00017 4.08564 R5 4.53240 0.00001 0.00000 0.00014 0.00014 4.53255 R6 2.63242 0.00000 0.00000 0.00003 0.00003 2.63245 R7 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 R8 2.81665 0.00001 0.00000 0.00004 0.00004 2.81669 R9 4.08723 0.00000 0.00000 -0.00022 -0.00022 4.08701 R10 4.53323 0.00001 0.00000 0.00019 0.00019 4.53342 R11 2.64043 -0.00001 0.00000 -0.00002 -0.00002 2.64041 R12 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R13 5.11538 0.00000 0.00000 -0.00008 -0.00008 5.11530 R14 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 R15 5.11329 0.00000 0.00000 0.00021 0.00021 5.11350 R16 4.83865 0.00000 0.00000 0.00015 0.00015 4.83880 R17 4.84007 0.00000 0.00000 -0.00039 -0.00039 4.83968 R18 2.12113 0.00000 0.00000 0.00001 0.00001 2.12114 R19 2.12802 0.00000 0.00000 0.00002 0.00002 2.12804 R20 2.87798 -0.00001 0.00000 -0.00001 -0.00001 2.87796 R21 5.15401 0.00001 0.00000 0.00001 0.00001 5.15402 R22 2.12808 0.00000 0.00000 0.00001 0.00001 2.12809 R23 2.12104 0.00000 0.00000 0.00001 0.00001 2.12106 R24 5.15544 0.00000 0.00000 0.00003 0.00003 5.15546 R25 2.66259 0.00001 0.00000 0.00000 0.00000 2.66259 R26 2.66247 0.00001 0.00000 0.00003 0.00003 2.66250 R27 2.81406 0.00002 0.00000 0.00007 0.00007 2.81414 R28 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30654 R29 2.81433 0.00001 0.00000 0.00003 0.00003 2.81436 R30 2.30653 0.00000 0.00000 -0.00001 -0.00001 2.30653 R31 2.66166 -0.00001 0.00000 0.00001 0.00001 2.66167 R32 2.06530 0.00000 0.00000 0.00002 0.00002 2.06532 R33 2.06540 0.00000 0.00000 -0.00001 -0.00001 2.06539 A1 2.09393 0.00000 0.00000 -0.00002 -0.00002 2.09390 A2 2.09331 0.00000 0.00000 0.00002 0.00002 2.09333 A3 2.15908 0.00000 0.00000 0.00003 0.00003 2.15911 A4 2.02883 0.00000 0.00000 0.00002 0.00002 2.02885 A5 1.42348 0.00000 0.00000 0.00004 0.00004 1.42353 A6 1.44918 0.00000 0.00000 -0.00010 -0.00010 1.44908 A7 2.09404 0.00000 0.00000 0.00001 0.00001 2.09405 A8 2.09278 0.00000 0.00000 -0.00003 -0.00003 2.09275 A9 2.15949 0.00000 0.00000 0.00003 0.00003 2.15951 A10 2.02917 0.00000 0.00000 0.00001 0.00001 2.02918 A11 1.42507 0.00000 0.00000 -0.00014 -0.00014 1.42493 A12 1.44757 0.00000 0.00000 0.00013 0.00013 1.44769 A13 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 A14 2.10720 0.00000 0.00000 0.00001 0.00001 2.10721 A15 2.10014 0.00000 0.00000 0.00000 0.00000 2.10013 A16 1.57268 0.00000 0.00000 0.00007 0.00007 1.57274 A17 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 A18 2.06330 0.00000 0.00000 -0.00001 -0.00001 2.06330 A19 2.10708 0.00000 0.00000 0.00001 0.00001 2.10708 A20 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A21 1.57306 0.00000 0.00000 -0.00006 -0.00006 1.57300 A22 2.07192 0.00000 0.00000 0.00009 0.00009 2.07201 A23 1.92116 0.00000 0.00000 0.00002 0.00002 1.92117 A24 1.87562 0.00000 0.00000 0.00004 0.00004 1.87566 A25 1.98210 0.00000 0.00000 -0.00001 -0.00001 1.98208 A26 1.85749 0.00000 0.00000 0.00000 0.00000 1.85748 A27 1.91884 0.00000 0.00000 -0.00002 -0.00002 1.91883 A28 1.35605 0.00000 0.00000 -0.00007 -0.00007 1.35598 A29 1.90392 0.00000 0.00000 -0.00002 -0.00002 1.90390 A30 2.75867 0.00000 0.00000 0.00008 0.00008 2.75875 A31 1.55145 0.00000 0.00000 0.00000 0.00000 1.55145 A32 1.98192 0.00000 0.00000 -0.00002 -0.00002 1.98190 A33 1.87530 0.00000 0.00000 0.00003 0.00003 1.87532 A34 1.92145 0.00000 0.00000 0.00002 0.00002 1.92147 A35 1.90374 0.00000 0.00000 -0.00004 -0.00004 1.90371 A36 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A37 1.54817 0.00000 0.00000 0.00001 0.00001 1.54818 A38 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A39 2.76019 0.00000 0.00000 -0.00003 -0.00003 2.76016 A40 1.35915 0.00000 0.00000 0.00009 0.00009 1.35924 A41 1.88434 -0.00001 0.00000 -0.00003 -0.00003 1.88431 A42 1.90269 0.00000 0.00000 0.00004 0.00004 1.90273 A43 2.02838 0.00000 0.00000 -0.00002 -0.00002 2.02836 A44 2.35207 0.00000 0.00000 -0.00001 -0.00001 2.35206 A45 1.90274 0.00000 0.00000 0.00002 0.00002 1.90276 A46 2.02845 -0.00001 0.00000 -0.00004 -0.00004 2.02841 A47 2.35195 0.00000 0.00000 0.00002 0.00002 2.35197 A48 1.74555 -0.00001 0.00000 -0.00009 -0.00009 1.74546 A49 1.87786 0.00000 0.00000 0.00002 0.00002 1.87788 A50 0.84561 0.00000 0.00000 0.00005 0.00005 0.84566 A51 0.95446 0.00000 0.00000 0.00001 0.00001 0.95447 A52 1.42511 -0.00001 0.00000 -0.00014 -0.00014 1.42497 A53 1.56813 0.00000 0.00000 0.00004 0.00004 1.56817 A54 2.07997 0.00001 0.00000 0.00021 0.00021 2.08018 A55 0.86055 0.00000 0.00000 0.00004 0.00004 0.86059 A56 1.56745 -0.00001 0.00000 -0.00005 -0.00005 1.56739 A57 2.31804 0.00000 0.00000 0.00007 0.00007 2.31811 A58 1.28977 0.00000 0.00000 0.00012 0.00012 1.28990 A59 2.31854 -0.00001 0.00000 -0.00010 -0.00010 2.31844 A60 1.59301 0.00000 0.00000 -0.00001 -0.00001 1.59300 A61 1.30960 0.00001 0.00000 0.00023 0.00023 1.30982 A62 1.86758 0.00000 0.00000 -0.00003 -0.00003 1.86755 A63 2.10353 0.00000 0.00000 -0.00001 -0.00001 2.10353 A64 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20171 A65 1.74770 -0.00001 0.00000 -0.00015 -0.00015 1.74755 A66 1.87729 0.00000 0.00000 -0.00003 -0.00003 1.87726 A67 0.84593 0.00000 0.00000 -0.00005 -0.00005 0.84588 A68 0.95500 0.00000 0.00000 -0.00001 -0.00001 0.95499 A69 1.42522 -0.00001 0.00000 -0.00010 -0.00010 1.42512 A70 1.56931 0.00000 0.00000 -0.00005 -0.00005 1.56927 A71 2.08039 0.00000 0.00000 -0.00003 -0.00003 2.08035 A72 0.86074 0.00000 0.00000 0.00001 0.00001 0.86074 A73 1.57088 -0.00001 0.00000 -0.00014 -0.00014 1.57074 A74 2.31764 0.00000 0.00000 -0.00005 -0.00005 2.31759 A75 1.28850 0.00000 0.00000 0.00004 0.00004 1.28854 A76 2.32065 -0.00001 0.00000 -0.00013 -0.00013 2.32052 A77 1.59055 0.00000 0.00000 0.00001 0.00001 1.59055 A78 1.31189 0.00000 0.00000 -0.00006 -0.00006 1.31184 A79 1.86737 0.00000 0.00000 0.00001 0.00001 1.86737 A80 2.10284 0.00000 0.00000 0.00007 0.00007 2.10291 A81 2.20172 0.00000 0.00000 0.00001 0.00001 2.20174 D1 -2.95386 0.00000 0.00000 0.00008 0.00008 -2.95378 D2 0.01813 0.00000 0.00000 0.00010 0.00010 0.01823 D3 0.58738 0.00000 0.00000 0.00003 0.00003 0.58741 D4 -2.72381 0.00000 0.00000 0.00005 0.00005 -2.72376 D5 -1.20102 0.00000 0.00000 0.00014 0.00014 -1.20088 D6 1.77097 0.00000 0.00000 0.00016 0.00016 1.77113 D7 -2.71956 0.00000 0.00000 0.00007 0.00007 -2.71949 D8 1.54767 0.00000 0.00000 0.00004 0.00004 1.54772 D9 -0.55973 0.00000 0.00000 0.00005 0.00005 -0.55968 D10 0.80728 0.00000 0.00000 0.00004 0.00004 0.80732 D11 -1.20867 0.00000 0.00000 0.00001 0.00001 -1.20866 D12 2.96711 0.00000 0.00000 0.00002 0.00002 2.96713 D13 -0.53645 0.00000 0.00000 0.00004 0.00004 -0.53641 D14 -2.55240 0.00000 0.00000 0.00002 0.00002 -2.55238 D15 1.62338 0.00000 0.00000 0.00003 0.00003 1.62341 D16 2.95342 0.00000 0.00000 -0.00005 -0.00005 2.95337 D17 -0.01879 0.00000 0.00000 -0.00007 -0.00007 -0.01887 D18 -0.58799 0.00000 0.00000 -0.00006 -0.00006 -0.58806 D19 2.72297 0.00000 0.00000 -0.00008 -0.00008 2.72289 D20 1.19799 0.00000 0.00000 0.00011 0.00011 1.19810 D21 -1.77423 0.00000 0.00000 0.00009 0.00009 -1.77413 D22 0.56451 0.00000 0.00000 0.00014 0.00014 0.56465 D23 -1.54234 0.00000 0.00000 0.00017 0.00017 -1.54216 D24 2.72461 0.00000 0.00000 0.00014 0.00014 2.72475 D25 -2.96254 0.00000 0.00000 0.00013 0.00013 -2.96242 D26 1.21379 0.00000 0.00000 0.00016 0.00016 1.21396 D27 -0.80245 0.00000 0.00000 0.00013 0.00013 -0.80232 D28 -1.61795 0.00000 0.00000 0.00004 0.00004 -1.61791 D29 2.55839 0.00000 0.00000 0.00007 0.00007 2.55846 D30 0.54215 0.00000 0.00000 0.00004 0.00004 0.54219 D31 -0.00073 0.00000 0.00000 -0.00002 -0.00002 -0.00075 D32 -2.97342 0.00000 0.00000 -0.00004 -0.00004 -2.97346 D33 -0.81074 0.00000 0.00000 0.00003 0.00003 -0.81072 D34 2.97220 0.00000 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D108 0.00908 0.00000 0.00000 -0.00009 -0.00009 0.00899 D109 -3.12446 0.00000 0.00000 -0.00010 -0.00010 -3.12456 D110 -1.94905 0.00000 0.00000 -0.00005 -0.00005 -1.94910 D111 -1.51699 0.00000 0.00000 -0.00008 -0.00008 -1.51706 D112 -2.35372 0.00000 0.00000 -0.00012 -0.00012 -2.35384 D113 -1.88546 0.00000 0.00000 0.00004 0.00004 -1.88542 D114 0.00610 0.00000 0.00000 -0.00007 -0.00007 0.00603 D115 2.68855 0.00000 0.00000 -0.00024 -0.00024 2.68832 D116 1.20265 0.00000 0.00000 -0.00004 -0.00004 1.20261 D117 1.63471 0.00000 0.00000 -0.00006 -0.00006 1.63465 D118 0.79798 0.00000 0.00000 -0.00010 -0.00010 0.79788 D119 1.26623 0.00000 0.00000 0.00006 0.00006 1.26629 D120 -3.12539 0.00000 0.00000 -0.00006 -0.00006 -3.12544 D121 -0.44293 0.00000 0.00000 -0.00022 -0.00022 -0.44315 D122 1.95007 0.00000 0.00000 -0.00005 -0.00005 1.95002 D123 1.51915 0.00000 0.00000 -0.00004 -0.00004 1.51911 D124 2.35555 0.00000 0.00000 -0.00007 -0.00007 2.35548 D125 1.88369 0.00000 0.00000 -0.00002 -0.00002 1.88367 D126 -0.00526 0.00000 0.00000 0.00004 0.00004 -0.00522 D127 -2.68594 0.00000 0.00000 -0.00013 -0.00013 -2.68607 D128 -1.20169 0.00000 0.00000 -0.00004 -0.00004 -1.20174 D129 -1.63261 0.00000 0.00000 -0.00003 -0.00003 -1.63264 D130 -0.79621 0.00000 0.00000 -0.00006 -0.00006 -0.79627 D131 -1.26807 0.00000 0.00000 -0.00001 -0.00001 -1.26808 D132 3.12616 0.00000 0.00000 0.00005 0.00005 3.12621 D133 0.44548 0.00000 0.00000 -0.00012 -0.00012 0.44536 D134 -0.00260 0.00000 0.00000 0.00009 0.00009 -0.00251 D135 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D136 0.00440 0.00000 0.00000 0.00015 0.00015 0.00455 D137 -0.51077 0.00000 0.00000 0.00005 0.00005 -0.51072 D138 1.86213 -0.00001 0.00000 -0.00009 -0.00009 1.86204 D139 -1.77405 0.00000 0.00000 0.00011 0.00011 -1.77393 D140 -0.44765 0.00000 0.00000 0.00006 0.00006 -0.44759 D141 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D142 -0.44065 0.00000 0.00000 0.00012 0.00012 -0.44053 D143 -0.95582 0.00000 0.00000 0.00002 0.00002 -0.95580 D144 1.41708 -0.00001 0.00000 -0.00012 -0.00012 1.41696 D145 -2.21910 0.00000 0.00000 0.00008 0.00008 -2.21902 D146 -0.01214 0.00000 0.00000 0.00012 0.00012 -0.01202 D147 0.43452 0.00000 0.00000 0.00007 0.00007 0.43458 D148 -0.00514 0.00000 0.00000 0.00018 0.00018 -0.00495 D149 -0.52031 0.00000 0.00000 0.00008 0.00008 -0.52023 D150 1.85259 -0.00001 0.00000 -0.00005 -0.00005 1.85253 D151 -1.78359 0.00000 0.00000 0.00015 0.00015 -1.78344 D152 0.50656 0.00000 0.00000 0.00007 0.00007 0.50663 D153 0.95322 0.00000 0.00000 0.00002 0.00002 0.95323 D154 0.51356 0.00000 0.00000 0.00013 0.00013 0.51369 D155 -0.00161 0.00000 0.00000 0.00003 0.00003 -0.00158 D156 2.37128 -0.00001 0.00000 -0.00011 -0.00011 2.37118 D157 -1.26489 0.00000 0.00000 0.00010 0.00010 -1.26479 D158 -1.86523 0.00001 0.00000 0.00019 0.00019 -1.86503 D159 -1.41857 0.00001 0.00000 0.00014 0.00014 -1.41843 D160 -1.85822 0.00001 0.00000 0.00025 0.00025 -1.85797 D161 -2.37339 0.00001 0.00000 0.00015 0.00015 -2.37324 D162 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D163 2.64651 0.00001 0.00000 0.00022 0.00022 2.64673 D164 1.76882 0.00001 0.00000 0.00036 0.00036 1.76918 D165 2.21548 0.00001 0.00000 0.00030 0.00030 2.21578 D166 1.77583 0.00001 0.00000 0.00042 0.00042 1.77624 D167 1.26065 0.00001 0.00000 0.00032 0.00032 1.26097 D168 -2.64964 0.00000 0.00000 0.00018 0.00018 -2.64946 D169 -0.00263 0.00001 0.00000 0.00038 0.00038 -0.00224 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.559245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1619 -DE/DX = 0.0 ! ! R5 R(1,23) 2.3984 -DE/DX = 0.0 ! ! R6 R(2,3) 1.393 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R9 R(2,18) 2.1629 -DE/DX = 0.0 ! ! R10 R(2,22) 2.3989 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R12 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R13 R(3,18) 2.7069 -DE/DX = 0.0 ! ! R14 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R15 R(4,20) 2.7058 -DE/DX = 0.0 ! ! R16 R(5,20) 2.5605 -DE/DX = 0.0 ! ! R17 R(6,18) 2.5613 -DE/DX = 0.0 ! ! R18 R(9,10) 1.1225 -DE/DX = 0.0 ! ! R19 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R20 R(9,12) 1.523 -DE/DX = 0.0 ! ! R21 R(9,20) 2.7274 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R23 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R24 R(12,18) 2.7281 -DE/DX = 0.0 ! ! R25 R(15,16) 1.409 -DE/DX = 0.0 ! ! R26 R(15,17) 1.4089 -DE/DX = 0.0 ! ! R27 R(16,18) 1.4891 -DE/DX = 0.0 ! ! R28 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R29 R(17,20) 1.4893 -DE/DX = 0.0 ! ! R30 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R32 R(18,22) 1.0929 -DE/DX = 0.0 ! ! R33 R(20,23) 1.093 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9731 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.9381 -DE/DX = 0.0 ! ! A3 A(4,1,23) 123.7063 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.2435 -DE/DX = 0.0 ! ! A5 A(5,1,23) 81.5596 -DE/DX = 0.0 ! ! A6 A(9,1,23) 83.0321 -DE/DX = 0.0 ! ! A7 A(3,2,6) 119.9798 -DE/DX = 0.0 ! ! A8 A(3,2,12) 119.9072 -DE/DX = 0.0 ! ! A9 A(3,2,22) 123.7295 -DE/DX = 0.0 ! ! A10 A(6,2,12) 116.2626 -DE/DX = 0.0 ! ! A11 A(6,2,22) 81.6505 -DE/DX = 0.0 ! ! A12 A(12,2,22) 82.9395 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2152 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7337 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3289 -DE/DX = 0.0 ! ! A16 A(4,3,18) 90.1078 -DE/DX = 0.0 ! ! A17 A(7,3,18) 118.7495 -DE/DX = 0.0 ! ! A18 A(1,4,3) 118.2186 -DE/DX = 0.0 ! ! A19 A(1,4,8) 120.7265 -DE/DX = 0.0 ! ! A20 A(3,4,8) 120.3308 -DE/DX = 0.0 ! ! A21 A(3,4,20) 90.1299 -DE/DX = 0.0 ! ! A22 A(8,4,20) 118.7122 -DE/DX = 0.0 ! ! A23 A(1,9,10) 110.0743 -DE/DX = 0.0 ! ! A24 A(1,9,11) 107.4649 -DE/DX = 0.0 ! ! A25 A(1,9,12) 113.5658 -DE/DX = 0.0 ! ! A26 A(10,9,11) 106.4262 -DE/DX = 0.0 ! ! A27 A(10,9,12) 109.9416 -DE/DX = 0.0 ! ! A28 A(10,9,20) 77.696 -DE/DX = 0.0 ! ! A29 A(11,9,12) 109.0867 -DE/DX = 0.0 ! ! A30 A(11,9,20) 158.0601 -DE/DX = 0.0 ! ! A31 A(12,9,20) 88.8915 -DE/DX = 0.0 ! ! A32 A(2,12,9) 113.5555 -DE/DX = 0.0 ! ! A33 A(2,12,13) 107.4465 -DE/DX = 0.0 ! ! A34 A(2,12,14) 110.0911 -DE/DX = 0.0 ! ! A35 A(9,12,13) 109.0765 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.9491 -DE/DX = 0.0 ! ! A37 A(9,12,18) 88.7037 -DE/DX = 0.0 ! ! A38 A(13,12,14) 106.4415 -DE/DX = 0.0 ! ! A39 A(13,12,18) 158.147 -DE/DX = 0.0 ! ! A40 A(14,12,18) 77.8733 -DE/DX = 0.0 ! ! A41 A(16,15,17) 107.9648 -DE/DX = 0.0 ! ! A42 A(15,16,18) 109.0163 -DE/DX = 0.0 ! ! A43 A(15,16,19) 116.2179 -DE/DX = 0.0 ! ! A44 A(18,16,19) 134.7636 -DE/DX = 0.0 ! ! A45 A(15,17,20) 109.019 -DE/DX = 0.0 ! ! A46 A(15,17,21) 116.2217 -DE/DX = 0.0 ! ! A47 A(20,17,21) 134.7571 -DE/DX = 0.0 ! ! A48 A(2,18,16) 100.0124 -DE/DX = 0.0 ! ! A49 A(2,18,20) 107.5935 -DE/DX = 0.0 ! ! A50 A(3,18,6) 48.4497 -DE/DX = 0.0 ! ! A51 A(3,18,12) 54.6865 -DE/DX = 0.0 ! ! A52 A(3,18,16) 81.6528 -DE/DX = 0.0 ! ! A53 A(3,18,20) 89.8472 -DE/DX = 0.0 ! ! A54 A(3,18,22) 119.1736 -DE/DX = 0.0 ! ! A55 A(6,18,12) 49.306 -DE/DX = 0.0 ! ! A56 A(6,18,16) 89.8081 -DE/DX = 0.0 ! ! A57 A(6,18,20) 132.8136 -DE/DX = 0.0 ! ! A58 A(6,18,22) 73.8985 -DE/DX = 0.0 ! ! A59 A(12,18,16) 132.8424 -DE/DX = 0.0 ! ! A60 A(12,18,20) 91.273 -DE/DX = 0.0 ! ! A61 A(12,18,22) 75.0343 -DE/DX = 0.0 ! ! A62 A(16,18,20) 107.0047 -DE/DX = 0.0 ! ! A63 A(16,18,22) 120.5236 -DE/DX = 0.0 ! ! A64 A(20,18,22) 126.1507 -DE/DX = 0.0 ! ! A65 A(1,20,17) 100.1358 -DE/DX = 0.0 ! ! A66 A(1,20,18) 107.561 -DE/DX = 0.0 ! ! A67 A(4,20,5) 48.468 -DE/DX = 0.0 ! ! A68 A(4,20,9) 54.7175 -DE/DX = 0.0 ! ! A69 A(4,20,17) 81.6593 -DE/DX = 0.0 ! ! A70 A(4,20,18) 89.915 -DE/DX = 0.0 ! ! A71 A(4,20,23) 119.1974 -DE/DX = 0.0 ! ! A72 A(5,20,9) 49.3166 -DE/DX = 0.0 ! ! A73 A(5,20,17) 90.0048 -DE/DX = 0.0 ! ! A74 A(5,20,18) 132.7912 -DE/DX = 0.0 ! ! A75 A(5,20,23) 73.8254 -DE/DX = 0.0 ! ! A76 A(9,20,17) 132.9634 -DE/DX = 0.0 ! ! A77 A(9,20,18) 91.1315 -DE/DX = 0.0 ! ! A78 A(9,20,23) 75.166 -DE/DX = 0.0 ! ! A79 A(17,20,18) 106.9923 -DE/DX = 0.0 ! ! A80 A(17,20,23) 120.484 -DE/DX = 0.0 ! ! A81 A(18,20,23) 126.1495 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.2438 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.039 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.6544 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.0628 -DE/DX = 0.0 ! ! D5 D(23,1,4,3) -68.8135 -DE/DX = 0.0 ! ! D6 D(23,1,4,8) 101.4693 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -155.8195 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 88.6751 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -32.0704 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 46.2538 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -69.2516 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 170.003 -DE/DX = 0.0 ! ! D13 D(23,1,9,10) -30.7363 -DE/DX = 0.0 ! ! D14 D(23,1,9,11) -146.2417 -DE/DX = 0.0 ! ! D15 D(23,1,9,12) 93.0129 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 169.2186 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -1.0769 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -33.6896 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) 156.0149 -DE/DX = 0.0 ! ! D20 D(22,2,3,4) 68.6398 -DE/DX = 0.0 ! ! D21 D(22,2,3,7) -101.6557 -DE/DX = 0.0 ! ! D22 D(3,2,12,9) 32.344 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -88.3694 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) 156.1084 -DE/DX = 0.0 ! ! D25 D(6,2,12,9) -169.7413 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) 69.5453 -DE/DX = 0.0 ! ! D27 D(6,2,12,14) -45.9768 -DE/DX = 0.0 ! ! D28 D(22,2,12,9) -92.7016 -DE/DX = 0.0 ! ! D29 D(22,2,12,13) 146.585 -DE/DX = 0.0 ! ! D30 D(22,2,12,14) 31.0628 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0416 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -170.3643 -DE/DX = 0.0 ! ! D33 D(2,3,4,20) -46.4521 -DE/DX = 0.0 ! ! D34 D(7,3,4,1) 170.2947 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) -0.028 -DE/DX = 0.0 ! ! D36 D(7,3,4,20) 123.8842 -DE/DX = 0.0 ! ! D37 D(18,3,4,1) 46.3531 -DE/DX = 0.0 ! ! D38 D(18,3,4,8) -123.9696 -DE/DX = 0.0 ! ! D39 D(18,3,4,20) -0.0574 -DE/DX = 0.0 ! ! D40 D(4,3,18,6) -155.4631 -DE/DX = 0.0 ! ! D41 D(4,3,18,12) -91.5581 -DE/DX = 0.0 ! ! D42 D(4,3,18,16) 107.3263 -DE/DX = 0.0 ! ! D43 D(4,3,18,20) 0.1103 -DE/DX = 0.0 ! ! D44 D(4,3,18,22) -132.2762 -DE/DX = 0.0 ! ! D45 D(7,3,18,6) 79.2974 -DE/DX = 0.0 ! ! D46 D(7,3,18,12) 143.2024 -DE/DX = 0.0 ! ! D47 D(7,3,18,16) -17.9132 -DE/DX = 0.0 ! ! D48 D(7,3,18,20) -125.1292 -DE/DX = 0.0 ! ! D49 D(7,3,18,22) 102.4843 -DE/DX = 0.0 ! ! D50 D(3,4,20,5) 155.45 -DE/DX = 0.0 ! ! D51 D(3,4,20,9) 91.5567 -DE/DX = 0.0 ! ! D52 D(3,4,20,17) -107.0823 -DE/DX = 0.0 ! ! D53 D(3,4,20,18) 0.1104 -DE/DX = 0.0 ! ! D54 D(3,4,20,23) 132.5586 -DE/DX = 0.0 ! ! D55 D(8,4,20,5) -79.308 -DE/DX = 0.0 ! ! D56 D(8,4,20,9) -143.2013 -DE/DX = 0.0 ! ! D57 D(8,4,20,17) 18.1597 -DE/DX = 0.0 ! ! D58 D(8,4,20,18) 125.3524 -DE/DX = 0.0 ! ! D59 D(8,4,20,23) -102.1993 -DE/DX = 0.0 ! ! D60 D(1,9,12,2) -0.1827 -DE/DX = 0.0 ! ! D61 D(1,9,12,13) 119.6085 -DE/DX = 0.0 ! ! D62 D(1,9,12,14) -124.0244 -DE/DX = 0.0 ! ! D63 D(1,9,12,18) -47.4248 -DE/DX = 0.0 ! ! D64 D(10,9,12,2) 123.6387 -DE/DX = 0.0 ! ! D65 D(10,9,12,13) -116.5702 -DE/DX = 0.0 ! ! D66 D(10,9,12,14) -0.2031 -DE/DX = 0.0 ! ! D67 D(10,9,12,18) 76.3965 -DE/DX = 0.0 ! ! D68 D(11,9,12,2) -120.0111 -DE/DX = 0.0 ! ! D69 D(11,9,12,13) -0.2199 -DE/DX = 0.0 ! ! D70 D(11,9,12,14) 116.1472 -DE/DX = 0.0 ! ! D71 D(11,9,12,18) -167.2532 -DE/DX = 0.0 ! ! D72 D(20,9,12,2) 47.1568 -DE/DX = 0.0 ! ! D73 D(20,9,12,13) 166.948 -DE/DX = 0.0 ! ! D74 D(20,9,12,14) -76.685 -DE/DX = 0.0 ! ! D75 D(20,9,12,18) -0.0853 -DE/DX = 0.0 ! ! D76 D(10,9,20,4) 160.3769 -DE/DX = 0.0 ! ! D77 D(10,9,20,5) 97.947 -DE/DX = 0.0 ! ! D78 D(10,9,20,17) 134.7745 -DE/DX = 0.0 ! ! D79 D(10,9,20,18) -110.528 -DE/DX = 0.0 ! ! D80 D(10,9,20,23) 16.7095 -DE/DX = 0.0 ! ! D81 D(11,9,20,4) 56.8939 -DE/DX = 0.0 ! ! D82 D(11,9,20,5) -5.536 -DE/DX = 0.0 ! ! D83 D(11,9,20,17) 31.2915 -DE/DX = 0.0 ! ! D84 D(11,9,20,18) 145.989 -DE/DX = 0.0 ! ! D85 D(11,9,20,23) -86.7735 -DE/DX = 0.0 ! ! D86 D(12,9,20,4) -88.9298 -DE/DX = 0.0 ! ! D87 D(12,9,20,5) -151.3597 -DE/DX = 0.0 ! ! D88 D(12,9,20,17) -114.5322 -DE/DX = 0.0 ! ! D89 D(12,9,20,18) 0.1653 -DE/DX = 0.0 ! ! D90 D(12,9,20,23) 127.4028 -DE/DX = 0.0 ! ! D91 D(9,12,18,3) 89.076 -DE/DX = 0.0 ! ! D92 D(9,12,18,6) 151.5032 -DE/DX = 0.0 ! ! D93 D(9,12,18,16) 114.9721 -DE/DX = 0.0 ! ! D94 D(9,12,18,20) 0.1653 -DE/DX = 0.0 ! ! D95 D(9,12,18,22) -127.0516 -DE/DX = 0.0 ! ! D96 D(13,12,18,3) -56.1939 -DE/DX = 0.0 ! ! D97 D(13,12,18,6) 6.2333 -DE/DX = 0.0 ! ! D98 D(13,12,18,16) -30.2978 -DE/DX = 0.0 ! ! D99 D(13,12,18,20) -145.1046 -DE/DX = 0.0 ! ! D100 D(13,12,18,22) 87.6785 -DE/DX = 0.0 ! ! D101 D(14,12,18,3) -160.1965 -DE/DX = 0.0 ! ! D102 D(14,12,18,6) -97.7693 -DE/DX = 0.0 ! ! D103 D(14,12,18,16) -134.3004 -DE/DX = 0.0 ! ! D104 D(14,12,18,20) 110.8928 -DE/DX = 0.0 ! ! D105 D(14,12,18,22) -16.3241 -DE/DX = 0.0 ! ! D106 D(17,15,16,18) -0.5382 -DE/DX = 0.0 ! ! D107 D(17,15,16,19) 179.0036 -DE/DX = 0.0 ! ! D108 D(16,15,17,20) 0.5204 -DE/DX = 0.0 ! ! D109 D(16,15,17,21) -179.0184 -DE/DX = 0.0 ! ! D110 D(15,16,18,2) -111.6723 -DE/DX = 0.0 ! ! D111 D(15,16,18,3) -86.9169 -DE/DX = 0.0 ! ! D112 D(15,16,18,6) -134.8582 -DE/DX = 0.0 ! ! D113 D(15,16,18,12) -108.0292 -DE/DX = 0.0 ! ! D114 D(15,16,18,20) 0.3496 -DE/DX = 0.0 ! ! D115 D(15,16,18,22) 154.0428 -DE/DX = 0.0 ! ! D116 D(19,16,18,2) 68.9067 -DE/DX = 0.0 ! ! D117 D(19,16,18,3) 93.6621 -DE/DX = 0.0 ! ! D118 D(19,16,18,6) 45.7208 -DE/DX = 0.0 ! ! D119 D(19,16,18,12) 72.5498 -DE/DX = 0.0 ! ! D120 D(19,16,18,20) -179.0714 -DE/DX = 0.0 ! ! D121 D(19,16,18,22) -25.3783 -DE/DX = 0.0 ! ! D122 D(15,17,20,1) 111.7307 -DE/DX = 0.0 ! ! D123 D(15,17,20,4) 87.0409 -DE/DX = 0.0 ! ! D124 D(15,17,20,5) 134.9632 -DE/DX = 0.0 ! ! D125 D(15,17,20,9) 107.9276 -DE/DX = 0.0 ! ! D126 D(15,17,20,18) -0.3013 -DE/DX = 0.0 ! ! D127 D(15,17,20,23) -153.8933 -DE/DX = 0.0 ! ! D128 D(21,17,20,1) -68.8519 -DE/DX = 0.0 ! ! D129 D(21,17,20,4) -93.5417 -DE/DX = 0.0 ! ! D130 D(21,17,20,5) -45.6194 -DE/DX = 0.0 ! ! D131 D(21,17,20,9) -72.655 -DE/DX = 0.0 ! ! D132 D(21,17,20,18) 179.116 -DE/DX = 0.0 ! ! D133 D(21,17,20,23) 25.5241 -DE/DX = 0.0 ! ! D134 D(2,18,20,1) -0.1491 -DE/DX = 0.0 ! ! D135 D(2,18,20,4) 25.4426 -DE/DX = 0.0 ! ! D136 D(2,18,20,5) 0.2524 -DE/DX = 0.0 ! ! D137 D(2,18,20,9) -29.2649 -DE/DX = 0.0 ! ! D138 D(2,18,20,17) 106.692 -DE/DX = 0.0 ! ! D139 D(2,18,20,23) -101.6455 -DE/DX = 0.0 ! ! D140 D(3,18,20,1) -25.6487 -DE/DX = 0.0 ! ! D141 D(3,18,20,4) -0.057 -DE/DX = 0.0 ! ! D142 D(3,18,20,5) -25.2472 -DE/DX = 0.0 ! ! D143 D(3,18,20,9) -54.7645 -DE/DX = 0.0 ! ! D144 D(3,18,20,17) 81.1924 -DE/DX = 0.0 ! ! D145 D(3,18,20,23) -127.1451 -DE/DX = 0.0 ! ! D146 D(6,18,20,1) -0.6957 -DE/DX = 0.0 ! ! D147 D(6,18,20,4) 24.896 -DE/DX = 0.0 ! ! D148 D(6,18,20,5) -0.2943 -DE/DX = 0.0 ! ! D149 D(6,18,20,9) -29.8115 -DE/DX = 0.0 ! ! D150 D(6,18,20,17) 106.1454 -DE/DX = 0.0 ! ! D151 D(6,18,20,23) -102.1921 -DE/DX = 0.0 ! ! D152 D(12,18,20,1) 29.0235 -DE/DX = 0.0 ! ! D153 D(12,18,20,4) 54.6152 -DE/DX = 0.0 ! ! D154 D(12,18,20,5) 29.4249 -DE/DX = 0.0 ! ! D155 D(12,18,20,9) -0.0923 -DE/DX = 0.0 ! ! D156 D(12,18,20,17) 135.8646 -DE/DX = 0.0 ! ! D157 D(12,18,20,23) -72.4729 -DE/DX = 0.0 ! ! D158 D(16,18,20,1) -106.8697 -DE/DX = 0.0 ! ! D159 D(16,18,20,4) -81.2779 -DE/DX = 0.0 ! ! D160 D(16,18,20,5) -106.4682 -DE/DX = 0.0 ! ! D161 D(16,18,20,9) -135.9854 -DE/DX = 0.0 ! ! D162 D(16,18,20,17) -0.0285 -DE/DX = 0.0 ! ! D163 D(16,18,20,23) 151.6339 -DE/DX = 0.0 ! ! D164 D(22,18,20,1) 101.3459 -DE/DX = 0.0 ! ! D165 D(22,18,20,4) 126.9376 -DE/DX = 0.0 ! ! D166 D(22,18,20,5) 101.7473 -DE/DX = 0.0 ! ! D167 D(22,18,20,9) 72.2301 -DE/DX = 0.0 ! ! D168 D(22,18,20,17) -151.813 -DE/DX = 0.0 ! ! D169 D(22,18,20,23) -0.1505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317343 -1.357377 0.280181 2 6 0 1.316351 1.357168 0.280914 3 6 0 0.880896 0.698104 1.428305 4 6 0 0.881834 -0.699152 1.428093 5 1 0 1.166197 -2.444531 0.177869 6 1 0 1.163529 2.444058 0.178467 7 1 0 0.398874 1.253437 2.247242 8 1 0 0.400970 -1.255408 2.247077 9 6 0 2.398782 -0.760878 -0.554305 10 1 0 2.327252 -1.142054 -1.607627 11 1 0 3.381901 -1.130358 -0.148024 12 6 0 2.399754 0.762081 -0.551987 13 1 0 3.381860 1.128882 -0.140777 14 1 0 2.332450 1.146676 -1.604297 15 8 0 -2.143672 0.001841 0.266474 16 6 0 -1.463540 1.140250 -0.209627 17 6 0 -1.464982 -1.138966 -0.205746 18 6 0 -0.288496 0.702783 -1.013012 19 8 0 -1.939924 2.221017 0.098258 20 6 0 -0.289517 -0.705703 -1.011056 21 8 0 -1.942484 -2.218127 0.105990 22 1 0 0.118242 1.346121 -1.797319 23 1 0 0.114251 -1.351817 -1.794686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714545 0.000000 3 C 2.394510 1.393016 0.000000 4 C 1.393065 2.394426 1.397256 0.000000 5 H 1.102368 3.806058 3.394281 2.165703 0.000000 6 H 3.805905 1.102352 2.165717 3.394213 4.888590 7 H 3.395477 2.172320 1.100635 2.171833 4.306513 8 H 2.172284 3.395479 2.171849 1.100630 2.506234 9 C 1.490533 2.520985 2.891946 2.496967 2.211342 10 H 2.151766 3.291598 3.833408 3.391311 2.496495 11 H 2.120683 3.261636 3.476077 2.986707 2.596652 12 C 2.521155 1.490508 2.496514 2.891366 3.512366 13 H 3.258975 2.120439 2.983690 3.471770 4.216631 14 H 3.294235 2.151925 3.391888 3.834939 4.175288 15 O 3.718372 3.716030 3.314008 3.315786 4.116774 16 C 3.769796 2.831162 2.893906 3.400927 4.462771 17 C 2.832872 3.768731 3.398249 2.893167 2.962223 18 C 2.914674 2.162868 2.706941 3.048621 3.666049 19 O 4.842292 3.373860 3.470636 4.272958 5.605504 20 C 2.161937 2.916065 3.048119 2.705837 2.560502 21 O 3.376049 4.840799 4.269004 3.468720 3.117743 22 H 3.614243 2.398883 3.377309 3.894804 4.400980 23 H 2.398444 3.618253 3.895843 3.376604 2.488290 6 7 8 9 10 6 H 0.000000 7 H 2.506413 0.000000 8 H 4.306587 2.508846 0.000000 9 C 3.512039 3.988204 3.476141 0.000000 10 H 4.171880 4.931231 4.310702 1.122452 0.000000 11 H 4.219504 4.507575 3.825976 1.126101 1.800795 12 C 2.211529 3.475721 3.987501 1.522961 2.178386 13 H 2.598575 3.823134 4.502487 2.169940 2.901896 14 H 2.495561 4.310971 4.932921 2.178450 2.288739 15 O 4.112146 3.457524 3.461022 4.678602 4.980955 16 C 2.958382 3.085061 3.905250 4.318637 4.640412 17 C 4.460353 3.900603 3.084101 3.897835 4.043058 18 C 2.561257 3.377122 3.864979 3.094217 3.255630 19 O 3.112492 3.320289 4.709856 5.304895 5.694654 20 C 3.667057 3.863757 3.375557 2.727383 2.719150 21 O 5.602548 4.703050 3.317056 4.626679 4.724940 22 H 2.490346 4.055345 4.817160 3.344457 3.332675 23 H 4.404882 4.817213 4.053067 2.665865 2.230776 11 12 13 14 15 11 H 0.000000 12 C 2.170051 0.000000 13 H 2.259251 1.126129 0.000000 14 H 2.899476 1.122408 1.800963 0.000000 15 O 5.655585 4.678736 5.653988 4.984586 0.000000 16 C 5.351426 3.896828 4.845902 4.044093 1.408981 17 C 4.847235 4.320886 5.351564 4.647644 1.408919 18 C 4.192902 2.728140 3.796560 2.723237 2.360102 19 O 6.293981 4.624297 5.437948 4.722932 2.234849 20 C 3.795322 3.097954 4.195485 3.264653 2.360210 21 O 5.440298 5.307505 6.293807 5.702810 2.234836 22 H 4.416401 2.664067 3.666405 2.231536 3.344037 23 H 3.665798 3.352073 4.423409 3.346510 3.343499 16 17 18 19 20 16 C 0.000000 17 C 2.279220 0.000000 18 C 1.489139 2.329772 0.000000 19 O 1.220571 3.406975 2.503432 0.000000 20 C 2.329842 1.489281 1.408488 3.538377 0.000000 21 O 3.407008 1.220564 3.538299 4.439152 2.503501 22 H 2.250596 3.348934 1.092912 2.931673 2.234829 23 H 3.348468 2.250336 2.234860 4.535198 1.092963 21 22 23 21 O 0.000000 22 H 4.535752 0.000000 23 H 2.931419 2.697943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304684 -1.357889 0.294543 2 6 0 1.303350 1.356652 0.299190 3 6 0 0.846675 0.695884 1.437315 4 6 0 0.847787 -0.701370 1.435095 5 1 0 1.155602 -2.444907 0.187859 6 1 0 1.152331 2.443675 0.195489 7 1 0 0.349414 1.249982 2.247933 8 1 0 0.351817 -1.258860 2.244173 9 6 0 2.401409 -0.760078 -0.518787 10 1 0 2.349560 -1.139733 -1.573809 11 1 0 3.376834 -1.130054 -0.094796 12 6 0 2.402154 0.762876 -0.514244 13 1 0 3.376383 1.129173 -0.084279 14 1 0 2.354418 1.148991 -1.567067 15 8 0 -2.155640 0.001022 0.218332 16 6 0 -1.466894 1.140185 -0.243366 17 6 0 -1.468132 -1.139035 -0.242815 18 6 0 -0.277035 0.703994 -1.025355 19 8 0 -1.949062 2.220459 0.057156 20 6 0 -0.277921 -0.704494 -1.025459 21 8 0 -1.951228 -2.218692 0.058408 22 1 0 0.144166 1.348507 -1.801016 23 1 0 0.140453 -1.349433 -1.802365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578312 0.8577323 0.6507312 ********************************************************************** 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 -- -1.55274 -1.45889 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68081 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60027 -0.58562 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54052 -0.52976 -0.52507 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02874 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083370 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861333 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861244 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847316 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909940 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900617 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909867 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678827 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678918 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207109 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265267 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206715 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265206 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826729 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826756 Mulliken atomic charges: 1 1 C -0.083370 2 C -0.083444 3 C -0.150410 4 C -0.150248 5 H 0.138667 6 H 0.138756 7 H 0.152700 8 H 0.152684 9 C -0.140052 10 H 0.090060 11 H 0.099383 12 C -0.140043 13 H 0.099374 14 H 0.090133 15 O -0.258664 16 C 0.321173 17 C 0.321082 18 C -0.207109 19 O -0.265267 20 C -0.206715 21 O -0.265206 22 H 0.173271 23 H 0.173244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055298 2 C 0.055312 3 C 0.002290 4 C 0.002436 9 C 0.049390 12 C 0.049464 15 O -0.258664 16 C 0.321173 17 C 0.321082 18 C -0.033838 19 O -0.265267 20 C -0.033471 21 O -0.265206 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8586 Y= -0.0044 Z= -1.9270 Tot= 6.1674 N-N= 4.685961874141D+02 E-N=-8.393961104268D+02 KE=-4.711658593800D+01 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\25-Mar-2011\0\\# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity\\Title Card Required\\0,1\C,1.3173429879,-1.3573772417,0.2801806868\C,1.3163510491 ,1.3571675955,0.2809135806\C,0.8808957574,0.6981042404,1.4283052818\C, 0.8818341767,-0.6991518332,1.4280928388\H,1.1661973623,-2.4445310079,0 .177868865\H,1.1635292435,2.444057963,0.1784672707\H,0.3988737371,1.25 34367249,2.2472423512\H,0.4009703266,-1.2554083735,2.2470771663\C,2.39 87823637,-0.7608776985,-0.5543054777\H,2.32725176,-1.1420542569,-1.607 6269741\H,3.3819012822,-1.1303575234,-0.1480237379\C,2.3997544602,0.76 20813738,-0.5519866554\H,3.3818596879,1.1288821757,-0.140776767\H,2.33 24504984,1.1466762188,-1.604296551\O,-2.1436721762,0.0018414039,0.2664 736341\C,-1.4635399722,1.1402502709,-0.2096269126\C,-1.4649821536,-1.1 389660065,-0.2057463185\C,-0.2884957873,0.7027829903,-1.0130122109\O,- 1.9399244259,2.2210172125,0.0982583063\C,-0.2895170982,-0.7057029967,- 1.0110564631\O,-1.9424838747,-2.2181273287,0.1059896981\H,0.1182420627 ,1.346121259,-1.7973190978\H,0.1142510825,-1.3518174418,-1.7946856636\ \Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515044\RMSD=8.314e-09\RMSF= 1.535e-05\Dipole=2.2904416,-0.0031222,-0.8009554\PG=C01 [X(C10H10O3)]\ \@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 1 minutes 38.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 11:14:31 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.3173429879,-1.3573772417,0.2801806868 C,0,1.3163510491,1.3571675955,0.2809135806 C,0,0.8808957574,0.6981042404,1.4283052818 C,0,0.8818341767,-0.6991518332,1.4280928388 H,0,1.1661973623,-2.4445310079,0.177868865 H,0,1.1635292435,2.444057963,0.1784672707 H,0,0.3988737371,1.2534367249,2.2472423512 H,0,0.4009703266,-1.2554083735,2.2470771663 C,0,2.3987823637,-0.7608776985,-0.5543054777 H,0,2.32725176,-1.1420542569,-1.6076269741 H,0,3.3819012822,-1.1303575234,-0.1480237379 C,0,2.3997544602,0.7620813738,-0.5519866554 H,0,3.3818596879,1.1288821757,-0.140776767 H,0,2.3324504984,1.1466762188,-1.604296551 O,0,-2.1436721762,0.0018414039,0.2664736341 C,0,-1.4635399722,1.1402502709,-0.2096269126 C,0,-1.4649821536,-1.1389660065,-0.2057463185 C,0,-0.2884957873,0.7027829903,-1.0130122109 O,0,-1.9399244259,2.2210172125,0.0982583063 C,0,-0.2895170982,-0.7057029967,-1.0110564631 O,0,-1.9424838747,-2.2181273287,0.1059896981 H,0,0.1182420627,1.346121259,-1.7973190978 H,0,0.1142510825,-1.3518174418,-1.7946856636 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1619 calculate D2E/DX2 analytically ! ! R5 R(1,23) 2.3984 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.1629 calculate D2E/DX2 analytically ! ! R10 R(2,22) 2.3989 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.7069 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(4,20) 2.7058 calculate D2E/DX2 analytically ! ! R16 R(5,20) 2.5605 calculate D2E/DX2 analytically ! ! R17 R(6,18) 2.5613 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1225 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R21 R(9,20) 2.7274 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(12,18) 2.7281 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.4089 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.4891 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.2206 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.4893 calculate D2E/DX2 analytically ! ! R30 R(17,21) 1.2206 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.093 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.9731 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.9381 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 123.7063 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.2435 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 81.5596 calculate D2E/DX2 analytically ! ! A6 A(9,1,23) 83.0321 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 119.9798 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 119.9072 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 123.7295 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 116.2626 calculate D2E/DX2 analytically ! ! A11 A(6,2,22) 81.6505 calculate D2E/DX2 analytically ! ! A12 A(12,2,22) 82.9395 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2152 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7337 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3289 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 90.1078 calculate D2E/DX2 analytically ! ! A17 A(7,3,18) 118.7495 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 118.2186 calculate D2E/DX2 analytically ! ! A19 A(1,4,8) 120.7265 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 120.3308 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 90.1299 calculate D2E/DX2 analytically ! ! A22 A(8,4,20) 118.7122 calculate D2E/DX2 analytically ! ! A23 A(1,9,10) 110.0743 calculate D2E/DX2 analytically ! ! A24 A(1,9,11) 107.4649 calculate D2E/DX2 analytically ! ! A25 A(1,9,12) 113.5658 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 106.4262 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 109.9416 calculate D2E/DX2 analytically ! ! A28 A(10,9,20) 77.696 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 109.0867 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 158.0601 calculate D2E/DX2 analytically ! ! A31 A(12,9,20) 88.8915 calculate D2E/DX2 analytically ! ! A32 A(2,12,9) 113.5555 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 107.4465 calculate D2E/DX2 analytically ! ! A34 A(2,12,14) 110.0911 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 109.0765 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.9491 calculate D2E/DX2 analytically ! ! A37 A(9,12,18) 88.7037 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 106.4415 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 158.147 calculate D2E/DX2 analytically ! ! A40 A(14,12,18) 77.8733 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 107.9648 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 109.0163 calculate D2E/DX2 analytically ! ! A43 A(15,16,19) 116.2179 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 134.7636 calculate D2E/DX2 analytically ! ! A45 A(15,17,20) 109.019 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 116.2217 calculate D2E/DX2 analytically ! ! A47 A(20,17,21) 134.7571 calculate D2E/DX2 analytically ! ! A48 A(2,18,16) 100.0124 calculate D2E/DX2 analytically ! ! A49 A(2,18,20) 107.5935 calculate D2E/DX2 analytically ! ! A50 A(3,18,6) 48.4497 calculate D2E/DX2 analytically ! ! A51 A(3,18,12) 54.6865 calculate D2E/DX2 analytically ! ! A52 A(3,18,16) 81.6528 calculate D2E/DX2 analytically ! ! A53 A(3,18,20) 89.8472 calculate D2E/DX2 analytically ! ! A54 A(3,18,22) 119.1736 calculate D2E/DX2 analytically ! ! A55 A(6,18,12) 49.306 calculate D2E/DX2 analytically ! ! A56 A(6,18,16) 89.8081 calculate D2E/DX2 analytically ! ! A57 A(6,18,20) 132.8136 calculate D2E/DX2 analytically ! ! A58 A(6,18,22) 73.8985 calculate D2E/DX2 analytically ! ! A59 A(12,18,16) 132.8424 calculate D2E/DX2 analytically ! ! A60 A(12,18,20) 91.273 calculate D2E/DX2 analytically ! ! A61 A(12,18,22) 75.0343 calculate D2E/DX2 analytically ! ! A62 A(16,18,20) 107.0047 calculate D2E/DX2 analytically ! ! A63 A(16,18,22) 120.5236 calculate D2E/DX2 analytically ! ! A64 A(20,18,22) 126.1507 calculate D2E/DX2 analytically ! ! A65 A(1,20,17) 100.1358 calculate D2E/DX2 analytically ! ! A66 A(1,20,18) 107.561 calculate D2E/DX2 analytically ! ! A67 A(4,20,5) 48.468 calculate D2E/DX2 analytically ! ! A68 A(4,20,9) 54.7175 calculate D2E/DX2 analytically ! ! A69 A(4,20,17) 81.6593 calculate D2E/DX2 analytically ! ! A70 A(4,20,18) 89.915 calculate D2E/DX2 analytically ! ! A71 A(4,20,23) 119.1974 calculate D2E/DX2 analytically ! ! A72 A(5,20,9) 49.3166 calculate D2E/DX2 analytically ! ! A73 A(5,20,17) 90.0048 calculate D2E/DX2 analytically ! ! A74 A(5,20,18) 132.7912 calculate D2E/DX2 analytically ! ! A75 A(5,20,23) 73.8254 calculate D2E/DX2 analytically ! ! A76 A(9,20,17) 132.9634 calculate D2E/DX2 analytically ! ! A77 A(9,20,18) 91.1315 calculate D2E/DX2 analytically ! ! A78 A(9,20,23) 75.166 calculate D2E/DX2 analytically ! ! A79 A(17,20,18) 106.9923 calculate D2E/DX2 analytically ! ! A80 A(17,20,23) 120.484 calculate D2E/DX2 analytically ! ! A81 A(18,20,23) 126.1495 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.2438 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.039 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 33.6544 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -156.0628 calculate D2E/DX2 analytically ! ! D5 D(23,1,4,3) -68.8135 calculate D2E/DX2 analytically ! ! D6 D(23,1,4,8) 101.4693 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -155.8195 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 88.6751 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -32.0704 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 46.2538 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -69.2516 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 170.003 calculate D2E/DX2 analytically ! ! D13 D(23,1,9,10) -30.7363 calculate D2E/DX2 analytically ! ! D14 D(23,1,9,11) -146.2417 calculate D2E/DX2 analytically ! ! D15 D(23,1,9,12) 93.0129 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 169.2186 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -1.0769 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -33.6896 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) 156.0149 calculate D2E/DX2 analytically ! ! D20 D(22,2,3,4) 68.6398 calculate D2E/DX2 analytically ! ! D21 D(22,2,3,7) -101.6557 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,9) 32.344 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -88.3694 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) 156.1084 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,9) -169.7413 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) 69.5453 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,14) -45.9768 calculate D2E/DX2 analytically ! ! D28 D(22,2,12,9) -92.7016 calculate D2E/DX2 analytically ! ! D29 D(22,2,12,13) 146.585 calculate D2E/DX2 analytically ! ! D30 D(22,2,12,14) 31.0628 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0416 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -170.3643 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,20) -46.4521 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,1) 170.2947 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,8) -0.028 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,20) 123.8842 calculate D2E/DX2 analytically ! ! D37 D(18,3,4,1) 46.3531 calculate D2E/DX2 analytically ! ! D38 D(18,3,4,8) -123.9696 calculate D2E/DX2 analytically ! ! D39 D(18,3,4,20) -0.0574 calculate D2E/DX2 analytically ! ! D40 D(4,3,18,6) -155.4631 calculate D2E/DX2 analytically ! ! D41 D(4,3,18,12) -91.5581 calculate D2E/DX2 analytically ! ! D42 D(4,3,18,16) 107.3263 calculate D2E/DX2 analytically ! ! D43 D(4,3,18,20) 0.1103 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,22) -132.2762 calculate D2E/DX2 analytically ! ! D45 D(7,3,18,6) 79.2974 calculate D2E/DX2 analytically ! ! D46 D(7,3,18,12) 143.2024 calculate D2E/DX2 analytically ! ! D47 D(7,3,18,16) -17.9132 calculate D2E/DX2 analytically ! ! D48 D(7,3,18,20) -125.1292 calculate D2E/DX2 analytically ! ! D49 D(7,3,18,22) 102.4843 calculate D2E/DX2 analytically ! ! D50 D(3,4,20,5) 155.45 calculate D2E/DX2 analytically ! ! D51 D(3,4,20,9) 91.5567 calculate D2E/DX2 analytically ! ! D52 D(3,4,20,17) -107.0823 calculate D2E/DX2 analytically ! ! D53 D(3,4,20,18) 0.1104 calculate D2E/DX2 analytically ! ! D54 D(3,4,20,23) 132.5586 calculate D2E/DX2 analytically ! ! D55 D(8,4,20,5) -79.308 calculate D2E/DX2 analytically ! ! D56 D(8,4,20,9) -143.2013 calculate D2E/DX2 analytically ! ! D57 D(8,4,20,17) 18.1597 calculate D2E/DX2 analytically ! ! D58 D(8,4,20,18) 125.3524 calculate D2E/DX2 analytically ! ! D59 D(8,4,20,23) -102.1993 calculate D2E/DX2 analytically ! ! D60 D(1,9,12,2) -0.1827 calculate D2E/DX2 analytically ! ! D61 D(1,9,12,13) 119.6085 calculate D2E/DX2 analytically ! ! D62 D(1,9,12,14) -124.0244 calculate D2E/DX2 analytically ! ! D63 D(1,9,12,18) -47.4248 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,2) 123.6387 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,13) -116.5702 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,14) -0.2031 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,18) 76.3965 calculate D2E/DX2 analytically ! ! D68 D(11,9,12,2) -120.0111 calculate D2E/DX2 analytically ! ! D69 D(11,9,12,13) -0.2199 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,14) 116.1472 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,18) -167.2532 calculate D2E/DX2 analytically ! ! D72 D(20,9,12,2) 47.1568 calculate D2E/DX2 analytically ! ! D73 D(20,9,12,13) 166.948 calculate D2E/DX2 analytically ! ! D74 D(20,9,12,14) -76.685 calculate D2E/DX2 analytically ! ! D75 D(20,9,12,18) -0.0853 calculate D2E/DX2 analytically ! ! D76 D(10,9,20,4) 160.3769 calculate D2E/DX2 analytically ! ! D77 D(10,9,20,5) 97.947 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,17) 134.7745 calculate D2E/DX2 analytically ! ! D79 D(10,9,20,18) -110.528 calculate D2E/DX2 analytically ! ! D80 D(10,9,20,23) 16.7095 calculate D2E/DX2 analytically ! ! D81 D(11,9,20,4) 56.8939 calculate D2E/DX2 analytically ! ! D82 D(11,9,20,5) -5.536 calculate D2E/DX2 analytically ! ! D83 D(11,9,20,17) 31.2915 calculate D2E/DX2 analytically ! ! D84 D(11,9,20,18) 145.989 calculate D2E/DX2 analytically ! ! D85 D(11,9,20,23) -86.7735 calculate D2E/DX2 analytically ! ! D86 D(12,9,20,4) -88.9298 calculate D2E/DX2 analytically ! ! D87 D(12,9,20,5) -151.3597 calculate D2E/DX2 analytically ! ! D88 D(12,9,20,17) -114.5322 calculate D2E/DX2 analytically ! ! D89 D(12,9,20,18) 0.1653 calculate D2E/DX2 analytically ! ! D90 D(12,9,20,23) 127.4028 calculate D2E/DX2 analytically ! ! D91 D(9,12,18,3) 89.076 calculate D2E/DX2 analytically ! ! D92 D(9,12,18,6) 151.5032 calculate D2E/DX2 analytically ! ! D93 D(9,12,18,16) 114.9721 calculate D2E/DX2 analytically ! ! D94 D(9,12,18,20) 0.1653 calculate D2E/DX2 analytically ! ! D95 D(9,12,18,22) -127.0516 calculate D2E/DX2 analytically ! ! D96 D(13,12,18,3) -56.1939 calculate D2E/DX2 analytically ! ! D97 D(13,12,18,6) 6.2333 calculate D2E/DX2 analytically ! ! D98 D(13,12,18,16) -30.2978 calculate D2E/DX2 analytically ! ! D99 D(13,12,18,20) -145.1046 calculate D2E/DX2 analytically ! ! D100 D(13,12,18,22) 87.6785 calculate D2E/DX2 analytically ! ! D101 D(14,12,18,3) -160.1965 calculate D2E/DX2 analytically ! ! D102 D(14,12,18,6) -97.7693 calculate D2E/DX2 analytically ! ! D103 D(14,12,18,16) -134.3004 calculate D2E/DX2 analytically ! ! D104 D(14,12,18,20) 110.8928 calculate D2E/DX2 analytically ! ! D105 D(14,12,18,22) -16.3241 calculate D2E/DX2 analytically ! ! D106 D(17,15,16,18) -0.5382 calculate D2E/DX2 analytically ! ! D107 D(17,15,16,19) 179.0036 calculate D2E/DX2 analytically ! ! D108 D(16,15,17,20) 0.5204 calculate D2E/DX2 analytically ! ! D109 D(16,15,17,21) -179.0184 calculate D2E/DX2 analytically ! ! D110 D(15,16,18,2) -111.6723 calculate D2E/DX2 analytically ! ! D111 D(15,16,18,3) -86.9169 calculate D2E/DX2 analytically ! ! D112 D(15,16,18,6) -134.8582 calculate D2E/DX2 analytically ! ! D113 D(15,16,18,12) -108.0292 calculate D2E/DX2 analytically ! ! D114 D(15,16,18,20) 0.3496 calculate D2E/DX2 analytically ! ! D115 D(15,16,18,22) 154.0428 calculate D2E/DX2 analytically ! ! D116 D(19,16,18,2) 68.9067 calculate D2E/DX2 analytically ! ! D117 D(19,16,18,3) 93.6621 calculate D2E/DX2 analytically ! ! D118 D(19,16,18,6) 45.7208 calculate D2E/DX2 analytically ! ! D119 D(19,16,18,12) 72.5498 calculate D2E/DX2 analytically ! ! D120 D(19,16,18,20) -179.0714 calculate D2E/DX2 analytically ! ! D121 D(19,16,18,22) -25.3783 calculate D2E/DX2 analytically ! ! D122 D(15,17,20,1) 111.7307 calculate D2E/DX2 analytically ! ! D123 D(15,17,20,4) 87.0409 calculate D2E/DX2 analytically ! ! D124 D(15,17,20,5) 134.9632 calculate D2E/DX2 analytically ! ! D125 D(15,17,20,9) 107.9276 calculate D2E/DX2 analytically ! ! D126 D(15,17,20,18) -0.3013 calculate D2E/DX2 analytically ! ! D127 D(15,17,20,23) -153.8933 calculate D2E/DX2 analytically ! ! D128 D(21,17,20,1) -68.8519 calculate D2E/DX2 analytically ! ! D129 D(21,17,20,4) -93.5417 calculate D2E/DX2 analytically ! ! D130 D(21,17,20,5) -45.6194 calculate D2E/DX2 analytically ! ! D131 D(21,17,20,9) -72.655 calculate D2E/DX2 analytically ! ! D132 D(21,17,20,18) 179.116 calculate D2E/DX2 analytically ! ! D133 D(21,17,20,23) 25.5241 calculate D2E/DX2 analytically ! ! D134 D(2,18,20,1) -0.1491 calculate D2E/DX2 analytically ! ! D135 D(2,18,20,4) 25.4426 calculate D2E/DX2 analytically ! ! D136 D(2,18,20,5) 0.2524 calculate D2E/DX2 analytically ! ! D137 D(2,18,20,9) -29.2649 calculate D2E/DX2 analytically ! ! D138 D(2,18,20,17) 106.692 calculate D2E/DX2 analytically ! ! D139 D(2,18,20,23) -101.6455 calculate D2E/DX2 analytically ! ! D140 D(3,18,20,1) -25.6487 calculate D2E/DX2 analytically ! ! D141 D(3,18,20,4) -0.057 calculate D2E/DX2 analytically ! ! D142 D(3,18,20,5) -25.2472 calculate D2E/DX2 analytically ! ! D143 D(3,18,20,9) -54.7645 calculate D2E/DX2 analytically ! ! D144 D(3,18,20,17) 81.1924 calculate D2E/DX2 analytically ! ! D145 D(3,18,20,23) -127.1451 calculate D2E/DX2 analytically ! ! D146 D(6,18,20,1) -0.6957 calculate D2E/DX2 analytically ! ! D147 D(6,18,20,4) 24.896 calculate D2E/DX2 analytically ! ! D148 D(6,18,20,5) -0.2943 calculate D2E/DX2 analytically ! ! D149 D(6,18,20,9) -29.8115 calculate D2E/DX2 analytically ! ! D150 D(6,18,20,17) 106.1454 calculate D2E/DX2 analytically ! ! D151 D(6,18,20,23) -102.1921 calculate D2E/DX2 analytically ! ! D152 D(12,18,20,1) 29.0235 calculate D2E/DX2 analytically ! ! D153 D(12,18,20,4) 54.6152 calculate D2E/DX2 analytically ! ! D154 D(12,18,20,5) 29.4249 calculate D2E/DX2 analytically ! ! D155 D(12,18,20,9) -0.0923 calculate D2E/DX2 analytically ! ! D156 D(12,18,20,17) 135.8646 calculate D2E/DX2 analytically ! ! D157 D(12,18,20,23) -72.4729 calculate D2E/DX2 analytically ! ! D158 D(16,18,20,1) -106.8697 calculate D2E/DX2 analytically ! ! D159 D(16,18,20,4) -81.2779 calculate D2E/DX2 analytically ! ! D160 D(16,18,20,5) -106.4682 calculate D2E/DX2 analytically ! ! D161 D(16,18,20,9) -135.9854 calculate D2E/DX2 analytically ! ! D162 D(16,18,20,17) -0.0285 calculate D2E/DX2 analytically ! ! D163 D(16,18,20,23) 151.6339 calculate D2E/DX2 analytically ! ! D164 D(22,18,20,1) 101.3459 calculate D2E/DX2 analytically ! ! D165 D(22,18,20,4) 126.9376 calculate D2E/DX2 analytically ! ! D166 D(22,18,20,5) 101.7473 calculate D2E/DX2 analytically ! ! D167 D(22,18,20,9) 72.2301 calculate D2E/DX2 analytically ! ! D168 D(22,18,20,17) -151.813 calculate D2E/DX2 analytically ! ! D169 D(22,18,20,23) -0.1505 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317343 -1.357377 0.280181 2 6 0 1.316351 1.357168 0.280914 3 6 0 0.880896 0.698104 1.428305 4 6 0 0.881834 -0.699152 1.428093 5 1 0 1.166197 -2.444531 0.177869 6 1 0 1.163529 2.444058 0.178467 7 1 0 0.398874 1.253437 2.247242 8 1 0 0.400970 -1.255408 2.247077 9 6 0 2.398782 -0.760878 -0.554305 10 1 0 2.327252 -1.142054 -1.607627 11 1 0 3.381901 -1.130358 -0.148024 12 6 0 2.399754 0.762081 -0.551987 13 1 0 3.381860 1.128882 -0.140777 14 1 0 2.332450 1.146676 -1.604297 15 8 0 -2.143672 0.001841 0.266474 16 6 0 -1.463540 1.140250 -0.209627 17 6 0 -1.464982 -1.138966 -0.205746 18 6 0 -0.288496 0.702783 -1.013012 19 8 0 -1.939924 2.221017 0.098258 20 6 0 -0.289517 -0.705703 -1.011056 21 8 0 -1.942484 -2.218127 0.105990 22 1 0 0.118242 1.346121 -1.797319 23 1 0 0.114251 -1.351817 -1.794686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714545 0.000000 3 C 2.394510 1.393016 0.000000 4 C 1.393065 2.394426 1.397256 0.000000 5 H 1.102368 3.806058 3.394281 2.165703 0.000000 6 H 3.805905 1.102352 2.165717 3.394213 4.888590 7 H 3.395477 2.172320 1.100635 2.171833 4.306513 8 H 2.172284 3.395479 2.171849 1.100630 2.506234 9 C 1.490533 2.520985 2.891946 2.496967 2.211342 10 H 2.151766 3.291598 3.833408 3.391311 2.496495 11 H 2.120683 3.261636 3.476077 2.986707 2.596652 12 C 2.521155 1.490508 2.496514 2.891366 3.512366 13 H 3.258975 2.120439 2.983690 3.471770 4.216631 14 H 3.294235 2.151925 3.391888 3.834939 4.175288 15 O 3.718372 3.716030 3.314008 3.315786 4.116774 16 C 3.769796 2.831162 2.893906 3.400927 4.462771 17 C 2.832872 3.768731 3.398249 2.893167 2.962223 18 C 2.914674 2.162868 2.706941 3.048621 3.666049 19 O 4.842292 3.373860 3.470636 4.272958 5.605504 20 C 2.161937 2.916065 3.048119 2.705837 2.560502 21 O 3.376049 4.840799 4.269004 3.468720 3.117743 22 H 3.614243 2.398883 3.377309 3.894804 4.400980 23 H 2.398444 3.618253 3.895843 3.376604 2.488290 6 7 8 9 10 6 H 0.000000 7 H 2.506413 0.000000 8 H 4.306587 2.508846 0.000000 9 C 3.512039 3.988204 3.476141 0.000000 10 H 4.171880 4.931231 4.310702 1.122452 0.000000 11 H 4.219504 4.507575 3.825976 1.126101 1.800795 12 C 2.211529 3.475721 3.987501 1.522961 2.178386 13 H 2.598575 3.823134 4.502487 2.169940 2.901896 14 H 2.495561 4.310971 4.932921 2.178450 2.288739 15 O 4.112146 3.457524 3.461022 4.678602 4.980955 16 C 2.958382 3.085061 3.905250 4.318637 4.640412 17 C 4.460353 3.900603 3.084101 3.897835 4.043058 18 C 2.561257 3.377122 3.864979 3.094217 3.255630 19 O 3.112492 3.320289 4.709856 5.304895 5.694654 20 C 3.667057 3.863757 3.375557 2.727383 2.719150 21 O 5.602548 4.703050 3.317056 4.626679 4.724940 22 H 2.490346 4.055345 4.817160 3.344457 3.332675 23 H 4.404882 4.817213 4.053067 2.665865 2.230776 11 12 13 14 15 11 H 0.000000 12 C 2.170051 0.000000 13 H 2.259251 1.126129 0.000000 14 H 2.899476 1.122408 1.800963 0.000000 15 O 5.655585 4.678736 5.653988 4.984586 0.000000 16 C 5.351426 3.896828 4.845902 4.044093 1.408981 17 C 4.847235 4.320886 5.351564 4.647644 1.408919 18 C 4.192902 2.728140 3.796560 2.723237 2.360102 19 O 6.293981 4.624297 5.437948 4.722932 2.234849 20 C 3.795322 3.097954 4.195485 3.264653 2.360210 21 O 5.440298 5.307505 6.293807 5.702810 2.234836 22 H 4.416401 2.664067 3.666405 2.231536 3.344037 23 H 3.665798 3.352073 4.423409 3.346510 3.343499 16 17 18 19 20 16 C 0.000000 17 C 2.279220 0.000000 18 C 1.489139 2.329772 0.000000 19 O 1.220571 3.406975 2.503432 0.000000 20 C 2.329842 1.489281 1.408488 3.538377 0.000000 21 O 3.407008 1.220564 3.538299 4.439152 2.503501 22 H 2.250596 3.348934 1.092912 2.931673 2.234829 23 H 3.348468 2.250336 2.234860 4.535198 1.092963 21 22 23 21 O 0.000000 22 H 4.535752 0.000000 23 H 2.931419 2.697943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304684 -1.357889 0.294543 2 6 0 1.303350 1.356652 0.299190 3 6 0 0.846675 0.695884 1.437315 4 6 0 0.847787 -0.701370 1.435095 5 1 0 1.155602 -2.444907 0.187859 6 1 0 1.152331 2.443675 0.195489 7 1 0 0.349414 1.249982 2.247933 8 1 0 0.351817 -1.258860 2.244173 9 6 0 2.401409 -0.760078 -0.518787 10 1 0 2.349560 -1.139733 -1.573809 11 1 0 3.376834 -1.130054 -0.094796 12 6 0 2.402154 0.762876 -0.514244 13 1 0 3.376383 1.129173 -0.084279 14 1 0 2.354418 1.148991 -1.567067 15 8 0 -2.155640 0.001022 0.218332 16 6 0 -1.466894 1.140185 -0.243366 17 6 0 -1.468132 -1.139035 -0.242815 18 6 0 -0.277035 0.703994 -1.025355 19 8 0 -1.949062 2.220459 0.057156 20 6 0 -0.277921 -0.704494 -1.025459 21 8 0 -1.951228 -2.218692 0.058408 22 1 0 0.144166 1.348507 -1.801016 23 1 0 0.140453 -1.349433 -1.802365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578312 0.8577323 0.6507312 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 468.5961874141 Hartrees. Do NDO integrals. 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: chk.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) = -0.515044370161E-01 A.U. after 2 cycles Convg = 0.1532D-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=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-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=9.89D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-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 -- -1.55274 -1.45889 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68081 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60027 -0.58562 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54052 -0.52976 -0.52507 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02874 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083370 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861333 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861244 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847316 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909941 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900617 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900626 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909867 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678826 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678918 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207109 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265267 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206715 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265206 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826729 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826756 Mulliken atomic charges: 1 1 C -0.083370 2 C -0.083444 3 C -0.150410 4 C -0.150248 5 H 0.138667 6 H 0.138756 7 H 0.152700 8 H 0.152684 9 C -0.140052 10 H 0.090059 11 H 0.099383 12 C -0.140043 13 H 0.099374 14 H 0.090133 15 O -0.258664 16 C 0.321174 17 C 0.321082 18 C -0.207109 19 O -0.265267 20 C -0.206715 21 O -0.265206 22 H 0.173271 23 H 0.173244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055298 2 C 0.055312 3 C 0.002290 4 C 0.002436 9 C 0.049390 12 C 0.049464 15 O -0.258664 16 C 0.321174 17 C 0.321082 18 C -0.033839 19 O -0.265267 20 C -0.033471 21 O -0.265206 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066902 2 C -0.066209 3 C -0.189113 4 C -0.188796 5 H 0.098181 6 H 0.098159 7 H 0.147433 8 H 0.147424 9 C -0.041931 10 H 0.036011 11 H 0.050532 12 C -0.041912 13 H 0.050482 14 H 0.036148 15 O -0.809859 16 C 1.115560 17 C 1.114870 18 C -0.151489 19 O -0.711200 20 C -0.149878 21 O -0.710957 22 H 0.116805 23 H 0.116640 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031279 2 C 0.031950 3 C -0.041680 4 C -0.041373 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044612 10 H 0.000000 11 H 0.000000 12 C 0.044718 13 H 0.000000 14 H 0.000000 15 O -0.809859 16 C 1.115560 17 C 1.114870 18 C -0.034684 19 O -0.711200 20 C -0.033239 21 O -0.710957 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8586 Y= -0.0044 Z= -1.9270 Tot= 6.1674 N-N= 4.685961874141D+02 E-N=-8.393961104204D+02 KE=-4.711658593957D+01 Exact polarizability: 98.613 -0.011 121.606 0.856 0.003 82.616 Approx polarizability: 66.341 -0.012 116.038 0.825 -0.003 72.206 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 --- -806.3558 -2.5522 -1.9880 -0.5310 -0.0104 0.3150 Low frequencies --- 1.1618 62.3975 111.6599 ****** 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 -- -806.3558 62.3975 111.6599 Red. masses -- 6.6984 4.3312 6.8004 Frc consts -- 2.5661 0.0099 0.0500 IR Inten -- 71.6672 1.5311 3.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 5 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 6 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 7 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.37 0.00 0.17 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 6 -0.01 0.00 0.00 -0.01 -0.12 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 16 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 17 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 18 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 19 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 20 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 21 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.21 0.01 -0.15 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.18 4 5 6 A A A Frequencies -- 113.5227 166.3447 188.0687 Red. masses -- 7.1823 15.5226 2.2277 Frc consts -- 0.0545 0.2531 0.0464 IR Inten -- 0.2321 0.9929 0.4160 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 2 6 -0.12 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 3 6 -0.08 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 0.07 0.08 0.03 -0.05 0.00 -0.01 0.02 -0.08 0.00 5 1 0.23 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 6 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 7 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 8 1 0.14 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.11 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 16 6 0.12 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 18 6 0.02 -0.18 -0.06 0.00 0.00 -0.02 -0.01 0.02 0.00 19 8 0.32 -0.02 0.16 -0.21 -0.01 -0.36 0.01 0.04 0.01 20 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 21 8 -0.31 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.8560 241.4676 340.3347 Red. masses -- 4.0741 3.2173 3.0440 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.7066 0.6218 0.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 2 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 5 1 0.14 -0.01 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 6 1 0.13 0.00 -0.12 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 7 1 -0.25 0.00 -0.27 -0.23 0.00 -0.17 0.31 0.00 0.14 8 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 9 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 -0.29 0.01 -0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.21 0.08 -0.13 -0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 17 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 18 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 19 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 20 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 21 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 22 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 23 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.3050 447.5122 492.3756 Red. masses -- 10.8345 7.7108 2.1133 Frc consts -- 0.9824 0.9098 0.3019 IR Inten -- 18.5004 0.2224 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.06 0.00 0.07 0.09 -0.03 0.06 2 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 3 6 0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 0.08 4 6 0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 5 1 -0.10 0.02 -0.12 0.02 0.02 0.02 0.13 -0.03 0.06 6 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 7 1 0.07 0.00 0.00 0.10 0.06 0.02 0.53 0.06 0.26 8 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 9 6 0.05 0.00 0.05 0.00 0.04 0.03 0.01 0.01 -0.01 10 1 0.18 -0.01 0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 11 1 -0.01 0.00 0.19 0.02 0.08 0.01 0.09 0.01 -0.19 12 6 0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 13 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 14 1 0.17 0.01 0.05 0.03 0.01 -0.04 0.14 0.04 0.02 15 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 16 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 17 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 18 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 19 8 0.32 0.28 -0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 20 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 21 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 22 1 -0.20 0.01 0.11 0.08 0.18 0.37 -0.03 -0.05 -0.07 23 1 -0.20 -0.01 0.11 -0.08 0.19 -0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6860 583.2129 600.5789 Red. masses -- 6.4150 5.5396 5.4335 Frc consts -- 1.1420 1.1102 1.1547 IR Inten -- 11.8664 0.8315 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 2 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.18 5 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.01 6 1 0.03 0.02 -0.01 0.06 0.06 -0.06 0.07 -0.30 0.00 7 1 0.05 0.02 0.12 -0.09 0.03 0.26 -0.16 0.19 0.01 8 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.00 9 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.02 -0.11 10 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.10 -0.03 -0.08 11 1 0.08 -0.10 -0.12 0.18 -0.13 -0.08 0.16 -0.13 -0.28 12 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 13 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 0.16 0.13 -0.28 14 1 -0.04 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 17 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 18 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 19 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 20 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 21 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 22 1 -0.31 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 23 1 0.31 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8872 698.3436 732.4259 Red. masses -- 7.2745 12.1319 5.9099 Frc consts -- 1.9696 3.4859 1.8679 IR Inten -- 6.6364 1.3925 5.9560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 2 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 3 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 4 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 6 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 7 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 8 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 9 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 12 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 15 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 16 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 17 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 18 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 19 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 20 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 21 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 22 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 23 1 -0.31 -0.09 -0.14 0.01 0.25 -0.13 0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3870 800.3578 801.8392 Red. masses -- 6.3600 1.2583 1.1391 Frc consts -- 2.2413 0.4749 0.4315 IR Inten -- 2.2756 0.5352 62.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 -0.02 0.00 -0.01 -0.02 -0.06 -0.01 -0.01 4 6 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.06 0.01 -0.01 5 1 -0.13 0.05 -0.12 0.05 -0.05 0.02 0.39 -0.08 0.27 6 1 0.13 0.05 0.12 0.05 0.05 0.02 0.39 0.08 0.27 7 1 0.04 -0.03 0.01 0.11 -0.02 0.06 0.41 0.06 0.22 8 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.11 -0.07 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 -0.04 -0.01 0.06 0.12 0.24 -0.34 -0.03 -0.07 0.11 14 1 0.03 0.00 0.01 -0.36 -0.26 -0.02 0.11 0.07 0.01 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 19 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.18 -0.08 0.01 -0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.18 -0.08 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6728 896.0044 974.0888 Red. masses -- 1.5249 1.1396 1.6010 Frc consts -- 0.6952 0.5390 0.8950 IR Inten -- 1.6613 15.6809 0.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 2 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 3 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 4 6 0.01 -0.04 0.08 0.05 0.01 0.03 0.10 0.04 -0.03 5 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.31 -0.01 -0.14 6 1 0.45 0.18 0.37 0.20 0.06 0.18 0.32 -0.01 0.14 7 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 8 1 -0.18 -0.01 -0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 9 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 0.00 10 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 0.15 -0.02 -0.20 -0.01 0.11 0.09 -0.12 0.03 0.15 12 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 -0.15 -0.02 0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 18 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 -0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 23 1 -0.02 -0.05 -0.01 -0.35 0.09 -0.31 0.30 -0.16 0.31 25 26 27 A A A Frequencies -- 980.8314 982.9650 995.2192 Red. masses -- 1.3119 1.4255 1.8945 Frc consts -- 0.7436 0.8115 1.1055 IR Inten -- 1.7918 6.1536 0.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 6 -0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 5 1 -0.38 0.05 -0.23 0.20 -0.03 0.14 0.26 0.06 0.14 6 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 7 1 0.19 0.01 0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 8 1 0.19 -0.01 0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 9 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 10 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 12 6 0.01 0.03 -0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.25 -0.06 0.08 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 17 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 18 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.25 -0.18 -0.27 0.22 0.11 0.22 -0.34 -0.15 -0.31 23 1 -0.24 0.18 -0.26 -0.22 0.11 -0.22 0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7361 1060.4297 1071.5011 Red. masses -- 2.1775 1.6532 1.9807 Frc consts -- 1.4381 1.0953 1.3398 IR Inten -- 1.7701 2.3511 7.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 2 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.01 -0.02 -0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 5 1 0.25 0.09 -0.45 0.22 -0.01 0.07 0.04 -0.03 0.04 6 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.05 7 1 0.08 0.16 -0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 8 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.02 0.00 0.04 10 1 -0.07 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.10 -0.07 -0.20 0.09 0.01 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.07 -0.16 0.08 -0.11 -0.08 0.20 -0.10 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 16 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 17 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 18 6 -0.03 -0.02 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 19 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 6 -0.03 0.01 0.05 -0.05 0.02 0.00 0.06 -0.03 -0.09 21 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 22 1 -0.04 -0.19 -0.11 -0.05 -0.19 -0.23 -0.56 0.30 0.08 23 1 -0.05 0.20 -0.11 0.05 -0.19 0.22 0.56 0.30 -0.07 31 32 33 A A A Frequencies -- 1094.0596 1099.5918 1099.7197 Red. masses -- 1.5953 2.3173 1.7930 Frc consts -- 1.1250 1.6508 1.2776 IR Inten -- 5.1677 7.9453 13.7787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.02 0.01 0.01 -0.10 -0.08 -0.03 2 6 0.03 0.00 0.00 -0.02 0.02 -0.01 0.10 -0.08 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 5 1 -0.03 0.03 -0.16 -0.04 0.02 0.02 0.04 -0.11 0.16 6 1 -0.03 -0.03 -0.16 -0.02 0.02 0.08 -0.05 -0.11 -0.15 7 1 0.02 0.03 -0.01 -0.02 -0.08 0.04 0.14 0.34 -0.19 8 1 0.02 -0.03 -0.01 0.03 -0.05 -0.03 -0.14 0.34 0.19 9 6 -0.03 0.03 0.02 -0.01 -0.02 0.00 0.11 0.01 -0.02 10 1 -0.06 -0.05 0.05 -0.02 -0.08 0.02 0.08 0.24 -0.10 11 1 0.05 0.19 -0.01 -0.05 -0.06 0.08 0.23 0.18 -0.22 12 6 -0.03 -0.03 0.02 0.03 0.01 -0.01 -0.10 0.01 0.01 13 1 0.05 -0.19 -0.01 0.04 -0.01 -0.01 -0.23 0.18 0.23 14 1 -0.06 0.05 0.05 0.01 -0.02 -0.01 -0.08 0.25 0.10 15 8 -0.03 0.00 0.02 0.16 0.01 -0.10 0.02 -0.06 -0.01 16 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 -0.01 17 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.02 0.00 18 6 0.11 0.03 -0.06 -0.13 0.01 0.09 0.02 0.02 0.02 19 8 -0.02 0.06 0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 20 6 0.10 -0.03 -0.06 -0.11 -0.02 0.10 -0.06 0.02 0.01 21 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.01 0.03 0.00 22 1 -0.27 0.54 0.16 -0.41 0.44 0.30 -0.08 -0.06 -0.10 23 1 -0.28 -0.55 0.16 -0.42 -0.39 0.25 -0.05 -0.18 0.18 34 35 36 A A A Frequencies -- 1165.4691 1170.7232 1182.0204 Red. masses -- 1.2129 1.1503 1.2224 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6770 1.5497 0.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 2 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 4 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 5 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 6 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 7 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 8 1 -0.03 -0.01 0.05 0.01 -0.06 -0.02 0.13 -0.38 -0.25 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 10 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 13 1 -0.22 0.36 0.16 -0.16 0.50 0.07 -0.12 0.14 0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5431 1204.1230 1208.9795 Red. masses -- 1.4137 1.1481 3.0766 Frc consts -- 1.2025 0.9808 2.6495 IR Inten -- 1.1181 32.7350 234.3760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 2 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 3 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 5 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 6 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 7 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 8 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 9 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 11 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.00 12 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 14 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 16 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 17 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 18 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 20 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 22 1 0.07 0.00 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 23 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4320 1306.5586 1335.6874 Red. masses -- 1.1164 2.8475 1.3215 Frc consts -- 1.0121 2.8640 1.3891 IR Inten -- 2.6904 10.9628 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 5 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 6 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 7 1 -0.02 -0.04 0.04 0.01 0.08 -0.04 0.07 0.39 -0.22 8 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 18 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 22 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 23 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4676 1391.5506 1403.8942 Red. masses -- 1.1248 7.4772 1.4318 Frc consts -- 1.2831 8.5307 1.6627 IR Inten -- 5.1113 205.1097 10.6471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.04 0.00 2 6 0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 5 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 6 1 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.10 -0.04 -0.10 7 1 -0.01 -0.04 0.02 0.00 0.00 0.02 0.01 -0.04 0.00 8 1 0.01 -0.04 -0.03 0.00 -0.02 0.00 0.01 0.04 0.00 9 6 -0.03 0.05 0.02 0.01 0.02 0.00 -0.08 -0.08 0.05 10 1 0.44 -0.24 0.08 -0.02 -0.01 0.01 0.48 -0.12 0.03 11 1 0.07 -0.25 -0.42 0.00 0.01 0.02 0.11 -0.17 -0.42 12 6 0.03 0.05 -0.02 0.03 0.01 -0.02 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.04 -0.15 0.25 0.11 0.17 -0.41 14 1 -0.43 -0.24 -0.09 -0.27 -0.12 -0.04 0.48 0.12 0.03 15 8 0.01 0.00 -0.01 -0.26 0.00 0.18 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.01 0.33 0.21 -0.23 0.02 0.01 -0.01 17 6 -0.01 0.01 0.01 0.33 -0.21 -0.23 0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.11 0.02 0.08 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.11 -0.02 0.08 0.00 0.00 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 22 1 0.04 -0.03 0.00 -0.21 0.23 0.18 -0.04 0.02 0.00 23 1 -0.02 -0.01 -0.01 -0.23 -0.24 0.17 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2644 1441.4278 1480.1021 Red. masses -- 2.1057 2.3168 5.6581 Frc consts -- 2.4605 2.8361 7.3031 IR Inten -- 1.5184 3.1192 98.3295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 2 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.07 4 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 5 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 6 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 7 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 8 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 10 1 0.21 -0.38 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.04 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 13 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 23 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9560 1672.4887 1695.4243 Red. masses -- 4.5388 9.5408 8.4344 Frc consts -- 6.3829 15.7239 14.2843 IR Inten -- 2.8079 13.5475 18.2399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 2 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.14 -0.34 3 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 4 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 5 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 6 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 7 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 8 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 9 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 10 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 11 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 12 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 13 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 14 1 0.10 -0.13 -0.08 0.10 -0.08 -0.03 -0.14 0.05 0.04 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 23 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3628 2175.7993 2985.5507 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1670 35.9187 5.7042 IR Inten -- 616.9126 199.8241 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 18 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 19 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 20 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 21 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 22 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0669 3078.4005 3079.2993 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2866 6.3247 2.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.02 10 1 0.00 0.14 0.36 0.04 0.20 0.58 -0.04 -0.17 -0.50 11 1 0.51 -0.20 0.21 -0.36 0.13 -0.18 0.34 -0.12 0.16 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 13 1 0.51 0.20 0.21 -0.31 -0.11 -0.16 -0.38 -0.13 -0.19 14 1 0.00 -0.14 0.36 0.04 -0.18 0.52 0.04 -0.20 0.57 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4995 3165.4686 3179.5088 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4201 IR Inten -- 49.5385 10.5828 46.0785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 2 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 4 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 5 1 0.10 0.70 0.07 -0.09 -0.64 -0.07 0.02 0.16 0.02 6 1 -0.09 0.65 -0.07 -0.10 0.69 -0.07 -0.02 0.16 -0.02 7 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 -0.31 0.34 0.51 8 1 -0.07 -0.09 0.12 0.08 0.09 -0.13 0.31 0.35 -0.51 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 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8780 3220.0948 3226.9138 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6015 6.6716 IR Inten -- 73.8254 52.8312 86.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 7 1 -0.30 0.34 0.50 0.00 0.00 0.01 -0.01 0.01 0.02 8 1 -0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.03 -0.04 -0.02 -0.04 0.04 19 8 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 -0.02 0.04 0.04 -0.02 0.04 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 -0.27 -0.40 0.48 0.28 0.43 -0.51 23 1 -0.01 0.02 0.02 0.28 -0.43 -0.51 0.26 -0.40 -0.48 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.803942104.084512773.40523 X 0.99984 0.00007 -0.01763 Y -0.00007 1.00000 0.00006 Z 0.01763 -0.00006 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 0.04116 0.03123 Rotational constants (GHZ): 1.25783 0.85773 0.65073 1 imaginary frequencies ignored. Zero-point vibrational energy 485721.8 (Joules/Mol) 116.09029 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.78 160.65 163.33 239.33 270.59 (Kelvin) 319.20 347.42 489.67 564.44 643.87 708.42 790.87 839.11 864.10 975.33 1004.76 1053.80 1112.73 1151.53 1153.67 1265.65 1289.15 1401.49 1411.20 1414.27 1431.90 1523.28 1525.72 1541.65 1574.11 1582.07 1582.25 1676.85 1684.41 1700.66 1728.75 1732.46 1739.45 1784.70 1879.84 1921.75 2002.01 2002.13 2019.89 2026.18 2073.89 2129.53 2222.84 2406.34 2439.33 3020.51 3130.49 4295.54 4327.93 4429.13 4430.42 4553.00 4554.40 4574.60 4589.52 4632.99 4642.80 Zero-point correction= 0.185002 (Hartree/Particle) Thermal correction to Energy= 0.195191 Thermal correction to Enthalpy= 0.196135 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133497 Sum of electronic and thermal Energies= 0.143686 Sum of electronic and thermal Enthalpies= 0.144631 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.484 39.444 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.707 33.482 27.564 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339655D-68 -68.468962 -157.655610 Total V=0 0.422385D+17 16.625709 38.282109 Vib (Bot) 0.351109D-82 -82.454558 -189.858636 Vib (Bot) 1 0.330853D+01 0.519635 1.196505 Vib (Bot) 2 0.183359D+01 0.263303 0.606278 Vib (Bot) 3 0.180278D+01 0.255942 0.589329 Vib (Bot) 4 0.121293D+01 0.083835 0.193037 Vib (Bot) 5 0.106493D+01 0.027322 0.062910 Vib (Bot) 6 0.890890D+00 -0.050176 -0.115534 Vib (Bot) 7 0.811493D+00 -0.090715 -0.208879 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456875D+00 -0.340202 -0.783345 Vib (Bot) 10 0.383974D+00 -0.415698 -0.957180 Vib (Bot) 11 0.336048D+00 -0.473598 -1.090501 Vib (Bot) 12 0.285581D+00 -0.544271 -1.253230 Vib (Bot) 13 0.260439D+00 -0.584294 -1.345386 Vib (Bot) 14 0.248478D+00 -0.604711 -1.392399 Vib (V=0) 0.436628D+03 2.640112 6.079082 Vib (V=0) 1 0.384610D+01 0.585021 1.347060 Vib (V=0) 2 0.240054D+01 0.380310 0.875696 Vib (V=0) 3 0.237083D+01 0.374901 0.863240 Vib (V=0) 4 0.181194D+01 0.258144 0.594399 Vib (V=0) 5 0.167647D+01 0.224395 0.516690 Vib (V=0) 6 0.152161D+01 0.182303 0.419768 Vib (V=0) 7 0.145316D+01 0.162315 0.373743 Vib (V=0) 8 0.123997D+01 0.093409 0.215083 Vib (V=0) 9 0.117730D+01 0.070887 0.163224 Vib (V=0) 10 0.113043D+01 0.053242 0.122594 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107581D+01 0.031735 0.073073 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103581D+07 6.015281 13.850696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015957 0.000003709 0.000035819 2 6 0.000000148 -0.000003020 0.000014621 3 6 -0.000008679 -0.000003632 0.000009648 4 6 0.000005578 -0.000009765 -0.000015047 5 1 -0.000004825 -0.000003896 0.000010716 6 1 -0.000005252 0.000002595 0.000000030 7 1 -0.000001900 -0.000005262 -0.000003943 8 1 -0.000001204 0.000004696 0.000001816 9 6 0.000016280 -0.000011461 -0.000024386 10 1 0.000001854 0.000000686 -0.000003392 11 1 0.000002109 0.000016091 0.000019624 12 6 0.000007239 -0.000017218 0.000013656 13 1 0.000003663 0.000003999 -0.000008491 14 1 -0.000003501 -0.000004360 -0.000005519 15 8 -0.000019478 0.000003898 0.000008076 16 6 0.000010530 0.000009354 0.000034265 17 6 0.000021697 -0.000016826 0.000023606 18 6 0.000038170 0.000003446 -0.000021765 19 8 0.000000223 -0.000005255 0.000000493 20 6 -0.000015136 0.000017008 -0.000060137 21 8 -0.000004304 0.000004962 -0.000001358 22 1 -0.000034864 0.000000302 -0.000025869 23 1 0.000007608 0.000009951 -0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060137 RMS 0.000015353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018490 RMS 0.000003723 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 --- -0.03100 0.00034 0.00161 0.00265 0.00469 Eigenvalues --- 0.00472 0.00577 0.00732 0.00772 0.00834 Eigenvalues --- 0.00948 0.01161 0.01194 0.01322 0.01365 Eigenvalues --- 0.01597 0.01605 0.01686 0.01950 0.01981 Eigenvalues --- 0.02123 0.02235 0.02411 0.02413 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03454 0.04954 Eigenvalues --- 0.05079 0.05098 0.05533 0.06005 0.09096 Eigenvalues --- 0.09356 0.10415 0.13155 0.13215 0.19188 Eigenvalues --- 0.22245 0.24865 0.26081 0.26717 0.28697 Eigenvalues --- 0.28937 0.31543 0.31577 0.31900 0.32586 Eigenvalues --- 0.33997 0.34318 0.34626 0.35182 0.35803 Eigenvalues --- 0.37754 0.38410 0.39944 0.41708 0.53005 Eigenvalues --- 0.64744 1.17461 1.18094 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R17 R5 1 -0.34421 -0.34372 -0.21880 -0.21852 -0.16433 R10 R21 R24 R15 R13 1 -0.16408 -0.15872 -0.15853 -0.12627 -0.12602 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143763 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000210 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 2.63251 -0.00001 0.00000 -0.00003 -0.00003 2.63249 R2 2.08317 0.00000 0.00000 -0.00001 0.00000 2.08317 R3 2.81670 0.00001 0.00000 0.00000 0.00000 2.81670 R4 4.08547 0.00000 0.00000 0.00085 0.00085 4.08632 R5 4.53240 0.00001 0.00000 0.00160 0.00160 4.53400 R6 2.63242 0.00000 0.00000 0.00007 0.00007 2.63249 R7 2.08314 0.00000 0.00000 0.00003 0.00003 2.08317 R8 2.81665 0.00001 0.00000 0.00004 0.00004 2.81670 R9 4.08723 0.00000 0.00000 -0.00090 -0.00090 4.08632 R10 4.53323 0.00001 0.00000 0.00077 0.00077 4.53400 R11 2.64043 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R12 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R13 5.11538 0.00000 0.00000 -0.00100 -0.00100 5.11438 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 5.11329 0.00000 0.00000 0.00108 0.00108 5.11437 R16 4.83865 0.00000 0.00000 0.00060 0.00060 4.83925 R17 4.84007 0.00000 0.00000 -0.00082 -0.00082 4.83925 R18 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 R19 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R20 2.87798 -0.00001 0.00000 0.00001 0.00001 2.87799 R21 5.15401 0.00001 0.00000 0.00084 0.00084 5.15485 R22 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12805 R23 2.12104 0.00000 0.00000 0.00004 0.00004 2.12109 R24 5.15544 0.00000 0.00000 -0.00059 -0.00059 5.15485 R25 2.66259 0.00001 0.00000 -0.00004 -0.00004 2.66255 R26 2.66247 0.00001 0.00000 0.00008 0.00008 2.66255 R27 2.81406 0.00002 0.00000 0.00017 0.00017 2.81424 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.81433 0.00001 0.00000 -0.00010 -0.00010 2.81424 R30 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R31 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R32 2.06530 0.00000 0.00000 0.00003 0.00003 2.06534 R33 2.06540 0.00000 0.00000 -0.00006 -0.00006 2.06534 A1 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A2 2.09331 0.00000 0.00000 -0.00029 -0.00029 2.09303 A3 2.15908 0.00000 0.00000 0.00009 0.00009 2.15917 A4 2.02883 0.00000 0.00000 0.00024 0.00024 2.02907 A5 1.42348 0.00000 0.00000 0.00077 0.00077 1.42425 A6 1.44918 0.00000 0.00000 -0.00060 -0.00061 1.44858 A7 2.09404 0.00000 0.00000 -0.00012 -0.00012 2.09392 A8 2.09278 0.00000 0.00000 0.00025 0.00025 2.09303 A9 2.15949 0.00000 0.00000 -0.00031 -0.00031 2.15917 A10 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A11 1.42507 0.00000 0.00000 -0.00082 -0.00082 1.42425 A12 1.44757 0.00000 0.00000 0.00101 0.00101 1.44858 A13 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A14 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A15 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A16 1.57268 0.00000 0.00000 0.00020 0.00020 1.57287 A17 2.07257 0.00000 0.00000 -0.00037 -0.00036 2.07221 A18 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06326 A19 2.10708 0.00000 0.00000 0.00009 0.00009 2.10716 A20 2.10017 0.00000 0.00000 -0.00004 -0.00004 2.10013 A21 1.57306 0.00000 0.00000 -0.00019 -0.00019 1.57287 A22 2.07192 0.00000 0.00000 0.00029 0.00029 2.07220 A23 1.92116 0.00000 0.00000 0.00014 0.00014 1.92130 A24 1.87562 0.00000 0.00000 -0.00016 -0.00015 1.87546 A25 1.98210 0.00000 0.00000 -0.00010 -0.00010 1.98199 A26 1.85749 0.00000 0.00000 0.00022 0.00022 1.85770 A27 1.91884 0.00000 0.00000 0.00006 0.00006 1.91890 A28 1.35605 0.00000 0.00000 0.00157 0.00157 1.35762 A29 1.90392 0.00000 0.00000 -0.00015 -0.00015 1.90378 A30 2.75867 0.00000 0.00000 0.00076 0.00076 2.75943 A31 1.55145 0.00000 0.00000 -0.00164 -0.00164 1.54981 A32 1.98192 0.00000 0.00000 0.00008 0.00008 1.98199 A33 1.87530 0.00000 0.00000 0.00017 0.00017 1.87546 A34 1.92145 0.00000 0.00000 -0.00015 -0.00015 1.92130 A35 1.90374 0.00000 0.00000 0.00003 0.00003 1.90378 A36 1.91897 0.00000 0.00000 -0.00008 -0.00008 1.91890 A37 1.54817 0.00000 0.00000 0.00164 0.00164 1.54981 A38 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85770 A39 2.76019 0.00000 0.00000 -0.00075 -0.00076 2.75943 A40 1.35915 0.00000 0.00000 -0.00153 -0.00153 1.35762 A41 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88433 A42 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272 A43 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A44 2.35207 0.00000 0.00000 -0.00004 -0.00004 2.35203 A45 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A46 2.02845 -0.00001 0.00000 -0.00006 -0.00006 2.02839 A47 2.35195 0.00000 0.00000 0.00008 0.00008 2.35203 A48 1.74555 -0.00001 0.00000 0.00017 0.00017 1.74572 A49 1.87786 0.00000 0.00000 -0.00029 -0.00029 1.87757 A50 0.84561 0.00000 0.00000 0.00015 0.00015 0.84576 A51 0.95446 0.00000 0.00000 0.00026 0.00026 0.95472 A52 1.42511 -0.00001 0.00000 -0.00092 -0.00092 1.42419 A53 1.56813 0.00000 0.00000 0.00059 0.00059 1.56872 A54 2.07997 0.00001 0.00000 0.00085 0.00085 2.08082 A55 0.86055 0.00000 0.00000 0.00011 0.00011 0.86067 A56 1.56745 -0.00001 0.00000 0.00099 0.00099 1.56844 A57 2.31804 0.00000 0.00000 -0.00018 -0.00018 2.31785 A58 1.28977 0.00000 0.00000 -0.00009 -0.00009 1.28968 A59 2.31854 -0.00001 0.00000 0.00011 0.00011 2.31865 A60 1.59301 0.00000 0.00000 -0.00123 -0.00123 1.59178 A61 1.30960 0.00001 0.00000 0.00183 0.00183 1.31142 A62 1.86758 0.00000 0.00000 -0.00011 -0.00011 1.86748 A63 2.10353 0.00000 0.00000 -0.00025 -0.00025 2.10329 A64 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20171 A65 1.74770 -0.00001 0.00000 -0.00198 -0.00198 1.74572 A66 1.87729 0.00000 0.00000 0.00028 0.00028 1.87757 A67 0.84593 0.00000 0.00000 -0.00017 -0.00017 0.84576 A68 0.95500 0.00000 0.00000 -0.00029 -0.00029 0.95472 A69 1.42522 -0.00001 0.00000 -0.00103 -0.00103 1.42419 A70 1.56931 0.00000 0.00000 -0.00059 -0.00059 1.56872 A71 2.08039 0.00000 0.00000 0.00043 0.00043 2.08082 A72 0.86074 0.00000 0.00000 -0.00007 -0.00007 0.86067 A73 1.57088 -0.00001 0.00000 -0.00244 -0.00244 1.56844 A74 2.31764 0.00000 0.00000 0.00021 0.00021 2.31785 A75 1.28850 0.00000 0.00000 0.00119 0.00119 1.28968 A76 2.32065 -0.00001 0.00000 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Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 11:14:34 2011.