Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64991/Gau-30182.inp -scrdir=/home/scan-user-1/run/64991/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30183. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851688.cx1b/rwf -------------------------------------------------- # opt=(calcfc,modredundant,noeigen) b3lyp/6-31g(d) -------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ MS_EXO_TS_FROZEN_DFT_OPT ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.27595 -0.93785 -0.84207 C -1.44116 0.06861 -1.47275 C -1.44116 0.06861 1.47275 C -2.27595 -0.93785 0.84207 C -1.3903 1.385 -0.863 H -0.57399 2.05132 -1.242 H -2.35638 1.76457 -1.28326 C -1.3903 1.385 0.863 H -0.57399 2.05132 1.242 H -2.35638 1.76457 1.28326 H -1.54136 0.14187 2.43485 H -1.54136 0.14187 -2.43485 C 0.50253 -0.53463 0.63717 C 0.50253 -0.53463 -0.63717 C 1.73883 -0.00585 1.19793 C 1.73883 -0.00585 -1.19793 O 2.58667 0.07102 0. O 2.06717 -0.00123 2.58971 O 2.06717 -0.00123 -2.58971 H 0.14952 -1.51586 0.87693 H 0.14952 -1.51586 -0.87693 H -2.85386 -1.636 -1.41084 H -2.85386 -1.636 1.41084 The following ModRedundant input section has been read: B 3 13 F B 2 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6841 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.815 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.4936 calculate D2E/DX2 analytically ! ! R5 R(1,22) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4516 calculate D2E/DX2 analytically ! ! R7 R(2,12) 0.9701 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(2,21) 2.3229 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4518 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.4516 calculate D2E/DX2 analytically ! ! R12 R(3,11) 0.9701 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R14 R(3,20) 2.3229 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.815 calculate D2E/DX2 analytically ! ! R16 R(4,20) 2.4936 calculate D2E/DX2 analytically ! ! R17 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.726 calculate D2E/DX2 analytically ! ! R21 R(5,14) 2.7053 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R23 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R24 R(8,13) 2.7053 calculate D2E/DX2 analytically ! ! R25 R(11,13) 2.8048 calculate D2E/DX2 analytically ! ! R26 R(12,14) 2.8048 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.2743 calculate D2E/DX2 analytically ! ! R28 R(13,15) 1.4569 calculate D2E/DX2 analytically ! ! R29 R(13,20) 1.07 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.4569 calculate D2E/DX2 analytically ! ! R31 R(14,21) 1.07 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.4696 calculate D2E/DX2 analytically ! ! R33 R(15,18) 1.43 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.4696 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.7487 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 122.1403 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 85.8258 calculate D2E/DX2 analytically ! ! A4 A(4,1,21) 90.801 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 122.111 calculate D2E/DX2 analytically ! ! A6 A(14,1,22) 131.7008 calculate D2E/DX2 analytically ! ! A7 A(21,1,22) 111.5106 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 117.7975 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 115.0752 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 110.5928 calculate D2E/DX2 analytically ! ! A11 A(5,2,21) 119.1324 calculate D2E/DX2 analytically ! ! A12 A(12,2,21) 112.1256 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 117.7975 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.0752 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 110.5928 calculate D2E/DX2 analytically ! ! A16 A(8,3,20) 119.1324 calculate D2E/DX2 analytically ! ! A17 A(11,3,20) 112.1256 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 115.7487 calculate D2E/DX2 analytically ! ! A19 A(1,4,13) 85.8258 calculate D2E/DX2 analytically ! ! A20 A(1,4,20) 90.801 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 122.111 calculate D2E/DX2 analytically ! ! A22 A(3,4,23) 122.1403 calculate D2E/DX2 analytically ! ! A23 A(13,4,23) 131.7008 calculate D2E/DX2 analytically ! ! A24 A(20,4,23) 111.5106 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 115.022 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 96.8643 calculate D2E/DX2 analytically ! ! A27 A(2,5,8) 114.837 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 109.7822 calculate D2E/DX2 analytically ! ! A30 A(6,5,14) 86.585 calculate D2E/DX2 analytically ! ! A31 A(7,5,8) 112.0423 calculate D2E/DX2 analytically ! ! A32 A(7,5,14) 151.0987 calculate D2E/DX2 analytically ! ! A33 A(8,5,14) 85.2114 calculate D2E/DX2 analytically ! ! A34 A(3,8,5) 114.837 calculate D2E/DX2 analytically ! ! A35 A(3,8,9) 115.022 calculate D2E/DX2 analytically ! ! A36 A(3,8,10) 96.8643 calculate D2E/DX2 analytically ! ! A37 A(5,8,9) 109.7822 calculate D2E/DX2 analytically ! ! A38 A(5,8,10) 112.0423 calculate D2E/DX2 analytically ! ! A39 A(5,8,13) 85.2114 calculate D2E/DX2 analytically ! ! A40 A(9,8,10) 107.4686 calculate D2E/DX2 analytically ! ! A41 A(9,8,13) 86.585 calculate D2E/DX2 analytically ! ! A42 A(10,8,13) 151.0987 calculate D2E/DX2 analytically ! ! A43 A(3,13,14) 112.3219 calculate D2E/DX2 analytically ! ! A44 A(3,13,15) 120.2659 calculate D2E/DX2 analytically ! ! A45 A(4,13,8) 53.4861 calculate D2E/DX2 analytically ! ! A46 A(4,13,11) 43.0 calculate D2E/DX2 analytically ! ! A47 A(4,13,14) 94.1742 calculate D2E/DX2 analytically ! ! A48 A(4,13,15) 149.4901 calculate D2E/DX2 analytically ! ! A49 A(8,13,11) 42.7343 calculate D2E/DX2 analytically ! ! A50 A(8,13,14) 94.7886 calculate D2E/DX2 analytically ! ! A51 A(8,13,15) 107.7016 calculate D2E/DX2 analytically ! ! A52 A(8,13,20) 113.6513 calculate D2E/DX2 analytically ! ! A53 A(11,13,14) 129.8616 calculate D2E/DX2 analytically ! ! A54 A(11,13,15) 106.5076 calculate D2E/DX2 analytically ! ! A55 A(11,13,20) 80.6278 calculate D2E/DX2 analytically ! ! A56 A(14,13,15) 112.6378 calculate D2E/DX2 analytically ! ! A57 A(14,13,20) 102.9486 calculate D2E/DX2 analytically ! ! A58 A(15,13,20) 121.7728 calculate D2E/DX2 analytically ! ! A59 A(1,14,5) 53.4861 calculate D2E/DX2 analytically ! ! A60 A(1,14,12) 43.0 calculate D2E/DX2 analytically ! ! A61 A(1,14,13) 94.1742 calculate D2E/DX2 analytically ! ! A62 A(1,14,16) 149.4901 calculate D2E/DX2 analytically ! ! A63 A(2,14,13) 112.3219 calculate D2E/DX2 analytically ! ! A64 A(2,14,16) 120.2659 calculate D2E/DX2 analytically ! ! A65 A(5,14,12) 42.7343 calculate D2E/DX2 analytically ! ! A66 A(5,14,13) 94.7886 calculate D2E/DX2 analytically ! ! A67 A(5,14,16) 107.7016 calculate D2E/DX2 analytically ! ! A68 A(5,14,21) 113.6513 calculate D2E/DX2 analytically ! ! A69 A(12,14,13) 129.8616 calculate D2E/DX2 analytically ! ! A70 A(12,14,16) 106.5076 calculate D2E/DX2 analytically ! ! A71 A(12,14,21) 80.6278 calculate D2E/DX2 analytically ! ! A72 A(13,14,16) 112.6378 calculate D2E/DX2 analytically ! ! A73 A(13,14,21) 102.9486 calculate D2E/DX2 analytically ! ! A74 A(16,14,21) 121.7728 calculate D2E/DX2 analytically ! ! A75 A(13,15,17) 101.2333 calculate D2E/DX2 analytically ! ! A76 A(13,15,18) 124.7949 calculate D2E/DX2 analytically ! ! A77 A(17,15,18) 131.3539 calculate D2E/DX2 analytically ! ! A78 A(14,16,17) 101.2333 calculate D2E/DX2 analytically ! ! A79 A(14,16,19) 124.7949 calculate D2E/DX2 analytically ! ! A80 A(17,16,19) 131.3539 calculate D2E/DX2 analytically ! ! A81 A(15,17,16) 109.2002 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -38.6068 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.8938 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,5) 141.4494 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,12) 8.1624 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -42.0693 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -63.7306 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -179.9438 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) 42.0693 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,13) 0.0 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,20) -21.6612 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,23) -137.8745 calculate D2E/DX2 analytically ! ! D13 D(21,1,4,3) 63.7306 calculate D2E/DX2 analytically ! ! D14 D(21,1,4,13) 21.6612 calculate D2E/DX2 analytically ! ! D15 D(21,1,4,20) 0.0 calculate D2E/DX2 analytically ! ! D16 D(21,1,4,23) -116.2132 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,3) 179.9438 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,13) 137.8745 calculate D2E/DX2 analytically ! ! D19 D(22,1,4,20) 116.2132 calculate D2E/DX2 analytically ! ! D20 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,5) -92.8724 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,12) -149.7717 calculate D2E/DX2 analytically ! ! D23 D(4,1,14,13) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,1,14,16) -152.1311 calculate D2E/DX2 analytically ! ! D25 D(22,1,14,5) 136.6753 calculate D2E/DX2 analytically ! ! D26 D(22,1,14,12) 79.776 calculate D2E/DX2 analytically ! ! D27 D(22,1,14,13) -130.4523 calculate D2E/DX2 analytically ! ! D28 D(22,1,14,16) 77.4166 calculate D2E/DX2 analytically ! ! D29 D(1,2,5,6) 167.1391 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,7) -79.9152 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,8) 38.2649 calculate D2E/DX2 analytically ! ! D32 D(12,2,5,6) -57.6361 calculate D2E/DX2 analytically ! ! D33 D(12,2,5,7) 55.3096 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,8) 173.4897 calculate D2E/DX2 analytically ! ! D35 D(21,2,5,6) 74.4329 calculate D2E/DX2 analytically ! ! D36 D(21,2,5,7) -172.6214 calculate D2E/DX2 analytically ! ! D37 D(21,2,5,8) -54.4412 calculate D2E/DX2 analytically ! ! D38 D(14,2,21,1) 135.9441 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,1) 38.6068 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,23) -141.4494 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,1) 171.8938 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) -8.1624 calculate D2E/DX2 analytically ! ! D43 D(4,3,8,5) -38.2649 calculate D2E/DX2 analytically ! ! D44 D(4,3,8,9) -167.1391 calculate D2E/DX2 analytically ! ! D45 D(4,3,8,10) 79.9152 calculate D2E/DX2 analytically ! ! D46 D(11,3,8,5) -173.4897 calculate D2E/DX2 analytically ! ! D47 D(11,3,8,9) 57.6361 calculate D2E/DX2 analytically ! ! D48 D(11,3,8,10) -55.3096 calculate D2E/DX2 analytically ! ! D49 D(20,3,8,5) 54.4412 calculate D2E/DX2 analytically ! ! D50 D(20,3,8,9) -74.4329 calculate D2E/DX2 analytically ! ! D51 D(20,3,8,10) 172.6214 calculate D2E/DX2 analytically ! ! D52 D(1,4,13,8) 92.8724 calculate D2E/DX2 analytically ! ! D53 D(1,4,13,11) 149.7717 calculate D2E/DX2 analytically ! ! D54 D(1,4,13,14) 0.0 calculate D2E/DX2 analytically ! ! D55 D(1,4,13,15) 152.1311 calculate D2E/DX2 analytically ! ! D56 D(23,4,13,8) -136.6753 calculate D2E/DX2 analytically ! ! D57 D(23,4,13,11) -79.776 calculate D2E/DX2 analytically ! ! D58 D(23,4,13,14) 130.4523 calculate D2E/DX2 analytically ! ! D59 D(23,4,13,15) -77.4166 calculate D2E/DX2 analytically ! ! D60 D(13,4,20,3) 41.0748 calculate D2E/DX2 analytically ! ! D61 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,5,8,9) 131.4356 calculate D2E/DX2 analytically ! ! D63 D(2,5,8,10) -109.2376 calculate D2E/DX2 analytically ! ! D64 D(2,5,8,13) 46.8095 calculate D2E/DX2 analytically ! ! D65 D(6,5,8,3) -131.4356 calculate D2E/DX2 analytically ! ! D66 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D67 D(6,5,8,10) 119.3268 calculate D2E/DX2 analytically ! ! D68 D(6,5,8,13) -84.626 calculate D2E/DX2 analytically ! ! D69 D(7,5,8,3) 109.2376 calculate D2E/DX2 analytically ! ! D70 D(7,5,8,9) -119.3268 calculate D2E/DX2 analytically ! ! D71 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D72 D(7,5,8,13) 156.0471 calculate D2E/DX2 analytically ! ! D73 D(14,5,8,3) -46.8095 calculate D2E/DX2 analytically ! ! D74 D(14,5,8,9) 84.626 calculate D2E/DX2 analytically ! ! D75 D(14,5,8,10) -156.0471 calculate D2E/DX2 analytically ! ! D76 D(14,5,8,13) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,5,14,1) -158.1499 calculate D2E/DX2 analytically ! ! D78 D(6,5,14,12) -100.8077 calculate D2E/DX2 analytically ! ! D79 D(6,5,14,13) 110.196 calculate D2E/DX2 analytically ! ! D80 D(6,5,14,16) -5.4104 calculate D2E/DX2 analytically ! ! D81 D(6,5,14,21) -143.4142 calculate D2E/DX2 analytically ! ! D82 D(7,5,14,1) -37.2112 calculate D2E/DX2 analytically ! ! D83 D(7,5,14,12) 20.131 calculate D2E/DX2 analytically ! ! D84 D(7,5,14,13) -128.8652 calculate D2E/DX2 analytically ! ! D85 D(7,5,14,16) 115.5284 calculate D2E/DX2 analytically ! ! D86 D(7,5,14,21) -22.4754 calculate D2E/DX2 analytically ! ! D87 D(8,5,14,1) 91.654 calculate D2E/DX2 analytically ! ! D88 D(8,5,14,12) 148.9962 calculate D2E/DX2 analytically ! ! D89 D(8,5,14,13) 0.0 calculate D2E/DX2 analytically ! ! D90 D(8,5,14,16) -115.6064 calculate D2E/DX2 analytically ! ! D91 D(8,5,14,21) 106.3898 calculate D2E/DX2 analytically ! ! D92 D(5,8,13,4) -91.654 calculate D2E/DX2 analytically ! ! D93 D(5,8,13,11) -148.9962 calculate D2E/DX2 analytically ! ! D94 D(5,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D95 D(5,8,13,15) 115.6064 calculate D2E/DX2 analytically ! ! D96 D(5,8,13,20) -106.3898 calculate D2E/DX2 analytically ! ! D97 D(9,8,13,4) 158.1499 calculate D2E/DX2 analytically ! ! D98 D(9,8,13,11) 100.8077 calculate D2E/DX2 analytically ! ! D99 D(9,8,13,14) -110.196 calculate D2E/DX2 analytically ! ! D100 D(9,8,13,15) 5.4104 calculate D2E/DX2 analytically ! ! D101 D(9,8,13,20) 143.4142 calculate D2E/DX2 analytically ! ! D102 D(10,8,13,4) 37.2112 calculate D2E/DX2 analytically ! ! D103 D(10,8,13,11) -20.131 calculate D2E/DX2 analytically ! ! D104 D(10,8,13,14) 128.8652 calculate D2E/DX2 analytically ! ! D105 D(10,8,13,15) -115.5284 calculate D2E/DX2 analytically ! ! D106 D(10,8,13,20) 22.4754 calculate D2E/DX2 analytically ! ! D107 D(3,13,14,1) -25.4995 calculate D2E/DX2 analytically ! ! D108 D(3,13,14,2) 0.0 calculate D2E/DX2 analytically ! ! D109 D(3,13,14,5) 28.1606 calculate D2E/DX2 analytically ! ! D110 D(3,13,14,12) 1.0715 calculate D2E/DX2 analytically ! ! D111 D(3,13,14,16) 139.6008 calculate D2E/DX2 analytically ! ! D112 D(3,13,14,21) -87.4556 calculate D2E/DX2 analytically ! ! D113 D(4,13,14,1) 0.0 calculate D2E/DX2 analytically ! ! D114 D(4,13,14,2) 25.4995 calculate D2E/DX2 analytically ! ! D115 D(4,13,14,5) 53.66 calculate D2E/DX2 analytically ! ! D116 D(4,13,14,12) 26.571 calculate D2E/DX2 analytically ! ! D117 D(4,13,14,16) 165.1003 calculate D2E/DX2 analytically ! ! D118 D(4,13,14,21) -61.9562 calculate D2E/DX2 analytically ! ! D119 D(8,13,14,1) -53.66 calculate D2E/DX2 analytically ! ! D120 D(8,13,14,2) -28.1606 calculate D2E/DX2 analytically ! ! D121 D(8,13,14,5) 0.0 calculate D2E/DX2 analytically ! ! D122 D(8,13,14,12) -27.089 calculate D2E/DX2 analytically ! ! D123 D(8,13,14,16) 111.4402 calculate D2E/DX2 analytically ! ! D124 D(8,13,14,21) -115.6162 calculate D2E/DX2 analytically ! ! D125 D(11,13,14,1) -26.571 calculate D2E/DX2 analytically ! ! D126 D(11,13,14,2) -1.0715 calculate D2E/DX2 analytically ! ! D127 D(11,13,14,5) 27.089 calculate D2E/DX2 analytically ! ! D128 D(11,13,14,12) 0.0 calculate D2E/DX2 analytically ! ! D129 D(11,13,14,16) 138.5293 calculate D2E/DX2 analytically ! ! D130 D(11,13,14,21) -88.5272 calculate D2E/DX2 analytically ! ! D131 D(15,13,14,1) -165.1003 calculate D2E/DX2 analytically ! ! D132 D(15,13,14,2) -139.6008 calculate D2E/DX2 analytically ! ! D133 D(15,13,14,5) -111.4402 calculate D2E/DX2 analytically ! ! D134 D(15,13,14,12) -138.5293 calculate D2E/DX2 analytically ! ! D135 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D136 D(15,13,14,21) 132.9436 calculate D2E/DX2 analytically ! ! D137 D(20,13,14,1) 61.9562 calculate D2E/DX2 analytically ! ! D138 D(20,13,14,2) 87.4556 calculate D2E/DX2 analytically ! ! D139 D(20,13,14,5) 115.6162 calculate D2E/DX2 analytically ! ! D140 D(20,13,14,12) 88.5272 calculate D2E/DX2 analytically ! ! D141 D(20,13,14,16) -132.9436 calculate D2E/DX2 analytically ! ! D142 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D143 D(3,13,15,17) -146.5417 calculate D2E/DX2 analytically ! ! D144 D(3,13,15,18) 50.0647 calculate D2E/DX2 analytically ! ! D145 D(4,13,15,17) -160.1623 calculate D2E/DX2 analytically ! ! D146 D(4,13,15,18) 36.4442 calculate D2E/DX2 analytically ! ! D147 D(8,13,15,17) -113.6842 calculate D2E/DX2 analytically ! ! D148 D(8,13,15,18) 82.9222 calculate D2E/DX2 analytically ! ! D149 D(11,13,15,17) -158.4842 calculate D2E/DX2 analytically ! ! D150 D(11,13,15,18) 38.1222 calculate D2E/DX2 analytically ! ! D151 D(14,13,15,17) -10.502 calculate D2E/DX2 analytically ! ! D152 D(14,13,15,18) -173.8956 calculate D2E/DX2 analytically ! ! D153 D(20,13,15,17) 112.4459 calculate D2E/DX2 analytically ! ! D154 D(20,13,15,18) -50.9477 calculate D2E/DX2 analytically ! ! D155 D(1,14,16,17) 160.1623 calculate D2E/DX2 analytically ! ! D156 D(1,14,16,19) -36.4442 calculate D2E/DX2 analytically ! ! D157 D(2,14,16,17) 146.5417 calculate D2E/DX2 analytically ! ! D158 D(2,14,16,19) -50.0647 calculate D2E/DX2 analytically ! ! D159 D(5,14,16,17) 113.6842 calculate D2E/DX2 analytically ! ! D160 D(5,14,16,19) -82.9222 calculate D2E/DX2 analytically ! ! D161 D(12,14,16,17) 158.4842 calculate D2E/DX2 analytically ! ! D162 D(12,14,16,19) -38.1222 calculate D2E/DX2 analytically ! ! D163 D(13,14,16,17) 10.502 calculate D2E/DX2 analytically ! ! D164 D(13,14,16,19) 173.8956 calculate D2E/DX2 analytically ! ! D165 D(21,14,16,17) -112.4459 calculate D2E/DX2 analytically ! ! D166 D(21,14,16,19) 50.9477 calculate D2E/DX2 analytically ! ! D167 D(13,15,17,16) 16.8824 calculate D2E/DX2 analytically ! ! D168 D(18,15,17,16) 178.6628 calculate D2E/DX2 analytically ! ! D169 D(14,16,17,15) -16.8824 calculate D2E/DX2 analytically ! ! D170 D(19,16,17,15) -178.6628 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275947 -0.937848 -0.842071 2 6 0 -1.441157 0.068610 -1.472748 3 6 0 -1.441157 0.068610 1.472748 4 6 0 -2.275947 -0.937848 0.842071 5 6 0 -1.390304 1.385000 -0.863004 6 1 0 -0.573987 2.051324 -1.242002 7 1 0 -2.356378 1.764571 -1.283261 8 6 0 -1.390304 1.385000 0.863004 9 1 0 -0.573987 2.051324 1.242002 10 1 0 -2.356378 1.764571 1.283261 11 1 0 -1.541365 0.141866 2.434852 12 1 0 -1.541365 0.141866 -2.434852 13 6 0 0.502526 -0.534630 0.637166 14 6 0 0.502526 -0.534630 -0.637166 15 6 0 1.738826 -0.005850 1.197925 16 6 0 1.738826 -0.005850 -1.197925 17 8 0 2.586666 0.071023 0.000000 18 8 0 2.067174 -0.001232 2.589710 19 8 0 2.067174 -0.001232 -2.589710 20 1 0 0.149522 -1.515855 0.876929 21 1 0 0.149522 -1.515855 -0.876929 22 1 0 -2.853862 -1.635999 -1.410841 23 1 0 -2.853862 -1.635999 1.410841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451753 0.000000 3 C 2.658612 2.945497 0.000000 4 C 1.684142 2.658612 1.451753 0.000000 5 C 2.486046 1.451639 2.681643 3.014510 0.000000 6 H 3.462913 2.176324 3.471745 4.021838 1.119822 7 H 2.739377 1.936445 3.362960 3.438979 1.119817 8 C 3.014510 2.681643 1.451639 2.486046 1.726009 9 H 4.021838 3.471745 2.176324 3.462913 2.354021 10 H 3.438979 3.362960 1.936445 2.739377 2.384078 11 H 3.527551 3.909572 0.970078 2.059695 3.527614 12 H 2.059695 0.970078 3.909572 3.527551 2.009703 13 C 3.173426 2.931474 2.200000 2.815045 3.085173 14 C 2.815045 2.200000 2.931474 3.173426 2.705326 15 C 4.598761 4.153352 3.192705 4.136865 3.996667 16 C 4.136865 3.192705 4.153352 4.598761 3.440652 17 O 5.037054 4.288631 4.288631 5.037054 4.276401 18 O 5.614007 5.368132 3.682509 4.774327 5.079078 19 O 4.774327 3.682509 5.368132 5.614007 4.105765 20 H 3.028523 3.249888 2.322884 2.493634 3.716637 21 H 2.493634 2.322884 3.249888 3.028523 3.284238 22 H 1.070000 2.214782 3.635452 2.428376 3.401259 23 H 2.428376 3.635452 2.214782 1.070000 4.054480 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.354021 2.384078 0.000000 9 H 2.484004 3.104207 1.119822 0.000000 10 H 3.104207 2.566523 1.119817 1.805782 0.000000 11 H 4.254540 4.137848 2.009703 2.450457 2.150251 12 H 2.450457 2.150251 3.527614 4.254540 4.137848 13 C 3.373027 4.140978 2.705326 2.865635 3.725197 14 C 2.865635 3.725197 3.085173 3.373027 4.140978 15 C 3.941359 5.105034 3.440652 3.095644 4.462327 16 C 3.095644 4.462327 3.996667 3.941359 5.105034 17 O 3.931143 5.380386 4.276401 3.931143 5.380386 18 O 5.086329 6.138875 4.105765 3.606250 4.938895 19 O 3.606250 4.938895 5.079078 5.086329 6.138875 20 H 4.211663 4.659094 3.284238 3.658075 4.147992 21 H 3.658075 4.147992 3.716637 4.211663 4.659094 22 H 4.338512 3.439134 4.054480 5.082495 4.366870 23 H 5.082495 4.366870 3.401259 4.338512 3.439134 11 12 13 14 15 11 H 0.000000 12 H 4.869704 0.000000 13 C 2.804783 3.751324 0.000000 14 C 3.751324 2.804783 1.274332 0.000000 15 C 3.508769 4.896788 1.456879 2.274996 0.000000 16 C 4.896788 3.508769 2.274996 1.456879 2.395850 17 O 4.793137 4.793137 2.261954 2.261954 1.469615 18 O 3.614694 6.187751 2.558333 3.625654 1.430000 19 O 6.187751 3.614694 3.625654 2.558333 3.801843 20 H 2.834478 4.071244 1.070000 1.838449 2.215635 21 H 4.071244 2.834478 1.838449 1.070000 3.018447 22 H 4.435404 2.435580 4.083219 3.616203 5.527732 23 H 2.435580 4.435404 3.616203 4.083219 4.878063 16 17 18 19 20 16 C 0.000000 17 O 1.469615 0.000000 18 O 3.801843 2.642289 0.000000 19 O 1.430000 2.642289 5.179420 0.000000 20 H 3.018447 3.037574 2.984141 4.241351 0.000000 21 H 2.215635 3.037574 4.241351 2.984141 1.753857 22 H 4.878063 5.873988 6.549311 5.317781 3.777385 23 H 5.527732 5.873988 5.317781 6.549311 3.052837 21 22 23 21 H 0.000000 22 H 3.052837 0.000000 23 H 3.777385 2.821682 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985660 -2.317683 0.842071 2 6 0 0.030779 -1.495076 1.472748 3 6 0 0.030779 -1.495076 -1.472748 4 6 0 -0.985660 -2.317683 -0.842071 5 6 0 1.347686 -1.460081 0.863004 6 1 0 2.023794 -0.651848 1.242002 7 1 0 1.715594 -2.430657 1.283261 8 6 0 1.347686 -1.460081 -0.863004 9 1 0 2.023794 -0.651848 -1.242002 10 1 0 1.715594 -2.430657 -1.283261 11 1 0 0.102823 -1.596158 -2.434852 12 1 0 0.102823 -1.596158 2.434852 13 6 0 -0.549007 0.455732 -0.637166 14 6 0 -0.549007 0.455732 0.637166 15 6 0 -0.005375 1.685573 -1.197925 16 6 0 -0.005375 1.685573 1.197925 17 8 0 0.081704 2.532426 0.000000 18 8 0 0.003197 2.013843 -2.589710 19 8 0 0.003197 2.013843 2.589710 20 1 0 -1.534413 0.114572 -0.876929 21 1 0 -1.534413 0.114572 0.876929 22 1 0 -1.690721 -2.887147 1.410841 23 1 0 -1.690721 -2.887147 -1.410841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0785162 0.7523843 0.5362978 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.4174120797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A") (A') (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. Keep R1 ints in memory in canonical form, NReq=274987335. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.348338339 A.U. after 17 cycles Convg = 0.6727D-08 -V/T = 2.0105 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422817. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 2.02D-10 2.56D-07 XBig12= 2.52D-01 1.95D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-10 2.56D-07 XBig12= 5.60D-01 2.06D-01. 36 vectors produced by pass 2 Test12= 2.02D-10 2.56D-07 XBig12= 3.54D-03 9.54D-03. 36 vectors produced by pass 3 Test12= 2.02D-10 2.56D-07 XBig12= 5.54D-05 1.07D-03. 36 vectors produced by pass 4 Test12= 2.02D-10 2.56D-07 XBig12= 3.56D-07 8.69D-05. 20 vectors produced by pass 5 Test12= 2.02D-10 2.56D-07 XBig12= 1.01D-09 4.53D-06. Inverted reduced A of dimension 200 with in-core refinement. 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') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (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 -- -19.23877 -19.17090 -19.17090 -10.36269 -10.36267 Alpha occ. eigenvalues -- -10.24258 -10.24248 -10.23273 -10.23272 -10.22594 Alpha occ. eigenvalues -- -10.22587 -10.21522 -10.21384 -1.09722 -0.96092 Alpha occ. eigenvalues -- -0.94810 -0.87759 -0.84046 -0.80157 -0.73385 Alpha occ. eigenvalues -- -0.71131 -0.65201 -0.62262 -0.61639 -0.58964 Alpha occ. eigenvalues -- -0.53222 -0.53017 -0.50359 -0.49065 -0.46359 Alpha occ. eigenvalues -- -0.45109 -0.43899 -0.43635 -0.41760 -0.41355 Alpha occ. eigenvalues -- -0.40151 -0.40050 -0.39430 -0.38033 -0.34228 Alpha occ. eigenvalues -- -0.34016 -0.33404 -0.30084 -0.28307 -0.27497 Alpha occ. eigenvalues -- -0.25226 -0.23819 Alpha virt. eigenvalues -- -0.11792 -0.08319 -0.04340 -0.02293 0.03827 Alpha virt. eigenvalues -- 0.07120 0.07508 0.08644 0.09124 0.10663 Alpha virt. eigenvalues -- 0.12027 0.12120 0.14218 0.16574 0.16647 Alpha virt. eigenvalues -- 0.17249 0.18603 0.19022 0.21668 0.22009 Alpha virt. eigenvalues -- 0.22858 0.22985 0.24428 0.27280 0.34348 Alpha virt. eigenvalues -- 0.36466 0.37512 0.41573 0.42729 0.46339 Alpha virt. eigenvalues -- 0.47721 0.50484 0.51843 0.53732 0.54647 Alpha virt. eigenvalues -- 0.54909 0.55651 0.57098 0.57149 0.59326 Alpha virt. eigenvalues -- 0.60082 0.61689 0.62518 0.65321 0.67066 Alpha virt. eigenvalues -- 0.67639 0.71084 0.71799 0.72245 0.73498 Alpha virt. eigenvalues -- 0.76464 0.79323 0.79391 0.79844 0.80536 Alpha virt. eigenvalues -- 0.84263 0.84635 0.84814 0.86106 0.87737 Alpha virt. eigenvalues -- 0.88907 0.89346 0.91043 0.91659 0.91780 Alpha virt. eigenvalues -- 0.92230 0.94425 0.96661 0.96825 1.00149 Alpha virt. eigenvalues -- 1.01749 1.02169 1.03666 1.05156 1.05884 Alpha virt. eigenvalues -- 1.06372 1.08022 1.10349 1.11732 1.19043 Alpha virt. eigenvalues -- 1.23776 1.27258 1.29118 1.31815 1.33503 Alpha virt. eigenvalues -- 1.35996 1.38687 1.41077 1.43593 1.48443 Alpha virt. eigenvalues -- 1.50528 1.51209 1.52286 1.56838 1.63100 Alpha virt. eigenvalues -- 1.64954 1.65463 1.68580 1.69340 1.70325 Alpha virt. eigenvalues -- 1.70868 1.73162 1.74919 1.78272 1.79655 Alpha virt. eigenvalues -- 1.80052 1.81928 1.84826 1.85725 1.86959 Alpha virt. eigenvalues -- 1.88141 1.88366 1.90430 1.95026 1.96816 Alpha virt. eigenvalues -- 1.97375 2.01464 2.02603 2.04143 2.05356 Alpha virt. eigenvalues -- 2.06532 2.07470 2.13076 2.14355 2.19708 Alpha virt. eigenvalues -- 2.20889 2.21876 2.23493 2.30319 2.31246 Alpha virt. eigenvalues -- 2.31672 2.31788 2.37185 2.39485 2.43733 Alpha virt. eigenvalues -- 2.45645 2.47702 2.49009 2.51277 2.51788 Alpha virt. eigenvalues -- 2.52989 2.55205 2.57533 2.60019 2.63229 Alpha virt. eigenvalues -- 2.66218 2.70262 2.77573 2.80701 2.81770 Alpha virt. eigenvalues -- 2.82914 2.88684 2.96671 2.98970 3.07839 Alpha virt. eigenvalues -- 3.72613 3.92925 4.03196 4.05438 4.16110 Alpha virt. eigenvalues -- 4.25525 4.28257 4.37656 4.41503 4.43929 Alpha virt. eigenvalues -- 4.47013 4.67313 4.73965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053360 0.511212 -0.031092 0.448059 -0.047404 0.005131 2 C 0.511212 4.948252 -0.005074 -0.031092 0.383631 -0.034010 3 C -0.031092 -0.005074 4.948252 0.511212 -0.025103 0.000733 4 C 0.448059 -0.031092 0.511212 5.053360 -0.020753 0.000389 5 C -0.047404 0.383631 -0.025103 -0.020753 5.060581 0.360966 6 H 0.005131 -0.034010 0.000733 0.000389 0.360966 0.571097 7 H -0.010162 -0.062620 0.001687 0.002252 0.371815 -0.034054 8 C -0.020753 -0.025103 0.383631 -0.047404 0.327989 -0.025987 9 H 0.000389 0.000733 -0.034010 0.005131 -0.025987 -0.003420 10 H 0.002252 0.001687 -0.062620 -0.010162 -0.021350 0.002403 11 H 0.004346 -0.000197 0.381390 -0.044377 0.005130 -0.000118 12 H -0.044377 0.381390 -0.000197 0.004346 -0.056297 -0.001665 13 C -0.014156 -0.018528 0.082715 -0.019053 -0.014761 0.000934 14 C -0.019053 0.082715 -0.018528 -0.014156 -0.017527 -0.006429 15 C 0.000031 0.000038 0.002610 0.000881 -0.000194 0.000254 16 C 0.000881 0.002610 0.000038 0.000031 -0.004372 0.002316 17 O -0.000022 0.000189 0.000189 -0.000022 0.000004 -0.000040 18 O 0.000000 -0.000002 0.000210 0.000060 0.000001 -0.000002 19 O 0.000060 0.000210 -0.000002 0.000000 -0.000235 0.000588 20 H 0.002162 0.002274 -0.013686 -0.010966 0.000489 -0.000047 21 H -0.010966 -0.013686 0.002274 0.002162 -0.000272 0.000193 22 H 0.362662 -0.042382 0.002296 -0.030920 0.004139 -0.000149 23 H -0.030920 0.002296 -0.042382 0.362662 0.000135 0.000004 7 8 9 10 11 12 1 C -0.010162 -0.020753 0.000389 0.002252 0.004346 -0.044377 2 C -0.062620 -0.025103 0.000733 0.001687 -0.000197 0.381390 3 C 0.001687 0.383631 -0.034010 -0.062620 0.381390 -0.000197 4 C 0.002252 -0.047404 0.005131 -0.010162 -0.044377 0.004346 5 C 0.371815 0.327989 -0.025987 -0.021350 0.005130 -0.056297 6 H -0.034054 -0.025987 -0.003420 0.002403 -0.000118 -0.001665 7 H 0.595394 -0.021350 0.002403 -0.005812 -0.000091 -0.003125 8 C -0.021350 5.060581 0.360966 0.371815 -0.056297 0.005130 9 H 0.002403 0.360966 0.571097 -0.034054 -0.001665 -0.000118 10 H -0.005812 0.371815 -0.034054 0.595394 -0.003125 -0.000091 11 H -0.000091 -0.056297 -0.001665 -0.003125 0.558100 0.000005 12 H -0.003125 0.005130 -0.000118 -0.000091 0.000005 0.558100 13 C 0.000425 -0.017527 -0.006429 0.004077 -0.005615 0.001535 14 C 0.004077 -0.014761 0.000934 0.000425 0.001535 -0.005615 15 C -0.000007 -0.004372 0.002316 0.000164 -0.000499 -0.000007 16 C 0.000164 -0.000194 0.000254 -0.000007 -0.000007 -0.000499 17 O 0.000000 0.000004 -0.000040 0.000000 0.000004 0.000004 18 O 0.000000 -0.000235 0.000588 -0.000006 0.000510 0.000000 19 O -0.000006 0.000001 -0.000002 0.000000 0.000000 0.000510 20 H 0.000011 -0.000272 0.000193 -0.000046 0.000355 -0.000104 21 H -0.000046 0.000489 -0.000047 0.000011 -0.000104 0.000355 22 H -0.000004 0.000135 0.000004 -0.000015 -0.000071 -0.005263 23 H -0.000015 0.004139 -0.000149 -0.000004 -0.005263 -0.000071 13 14 15 16 17 18 1 C -0.014156 -0.019053 0.000031 0.000881 -0.000022 0.000000 2 C -0.018528 0.082715 0.000038 0.002610 0.000189 -0.000002 3 C 0.082715 -0.018528 0.002610 0.000038 0.000189 0.000210 4 C -0.019053 -0.014156 0.000881 0.000031 -0.000022 0.000060 5 C -0.014761 -0.017527 -0.000194 -0.004372 0.000004 0.000001 6 H 0.000934 -0.006429 0.000254 0.002316 -0.000040 -0.000002 7 H 0.000425 0.004077 -0.000007 0.000164 0.000000 0.000000 8 C -0.017527 -0.014761 -0.004372 -0.000194 0.000004 -0.000235 9 H -0.006429 0.000934 0.002316 0.000254 -0.000040 0.000588 10 H 0.004077 0.000425 0.000164 -0.000007 0.000000 -0.000006 11 H -0.005615 0.001535 -0.000499 -0.000007 0.000004 0.000510 12 H 0.001535 -0.005615 -0.000007 -0.000499 0.000004 0.000000 13 C 5.478463 0.273948 0.316102 -0.049087 -0.090260 -0.053849 14 C 0.273948 5.478463 -0.049087 0.316102 -0.090260 0.004714 15 C 0.316102 -0.049087 4.593549 -0.022259 0.191005 0.408524 16 C -0.049087 0.316102 -0.022259 4.593549 0.191005 0.000319 17 O -0.090260 -0.090260 0.191005 0.191005 8.311479 -0.023010 18 O -0.053849 0.004714 0.408524 0.000319 -0.023010 8.136707 19 O 0.004714 -0.053849 0.000319 0.408524 -0.023010 -0.000001 20 H 0.400101 -0.065611 -0.032188 0.007709 0.001596 -0.002081 21 H -0.065611 0.400101 0.007709 -0.032188 0.001596 -0.000096 22 H 0.000169 0.000114 0.000003 -0.000039 0.000000 0.000000 23 H 0.000114 0.000169 -0.000039 0.000003 0.000000 0.000000 19 20 21 22 23 1 C 0.000060 0.002162 -0.010966 0.362662 -0.030920 2 C 0.000210 0.002274 -0.013686 -0.042382 0.002296 3 C -0.000002 -0.013686 0.002274 0.002296 -0.042382 4 C 0.000000 -0.010966 0.002162 -0.030920 0.362662 5 C -0.000235 0.000489 -0.000272 0.004139 0.000135 6 H 0.000588 -0.000047 0.000193 -0.000149 0.000004 7 H -0.000006 0.000011 -0.000046 -0.000004 -0.000015 8 C 0.000001 -0.000272 0.000489 0.000135 0.004139 9 H -0.000002 0.000193 -0.000047 0.000004 -0.000149 10 H 0.000000 -0.000046 0.000011 -0.000015 -0.000004 11 H 0.000000 0.000355 -0.000104 -0.000071 -0.005263 12 H 0.000510 -0.000104 0.000355 -0.005263 -0.000071 13 C 0.004714 0.400101 -0.065611 0.000169 0.000114 14 C -0.053849 -0.065611 0.400101 0.000114 0.000169 15 C 0.000319 -0.032188 0.007709 0.000003 -0.000039 16 C 0.408524 0.007709 -0.032188 -0.000039 0.000003 17 O -0.023010 0.001596 0.001596 0.000000 0.000000 18 O -0.000001 -0.002081 -0.000096 0.000000 0.000000 19 O 8.136707 -0.000096 -0.002081 0.000000 0.000000 20 H -0.000096 0.524093 -0.024251 0.000009 0.000513 21 H -0.002081 -0.024251 0.524093 0.000513 0.000009 22 H 0.000000 0.000009 0.000513 0.548180 -0.001147 23 H 0.000000 0.000513 0.000009 -0.001147 0.548180 Mulliken atomic charges: 1 1 C -0.161638 2 C -0.084542 3 C -0.084542 4 C -0.161638 5 C -0.280624 6 H 0.160912 7 H 0.159064 8 C -0.280624 9 H 0.160912 10 H 0.159064 11 H 0.166051 12 H 0.166051 13 C -0.208422 14 C -0.208422 15 C 0.585146 16 C 0.585146 17 O -0.470408 18 O -0.472352 19 O -0.472352 20 H 0.209844 21 H 0.209844 22 H 0.161767 23 H 0.161767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000128 2 C 0.081509 3 C 0.081509 4 C 0.000128 5 C 0.039352 8 C 0.039352 13 C 0.001422 14 C 0.001422 15 C 0.585146 16 C 0.585146 17 O -0.470408 18 O -0.472352 19 O -0.472352 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.541385 2 C -0.667919 3 C -0.667919 4 C -0.541385 5 C -0.976137 6 H 0.371273 7 H 0.583108 8 C -0.976137 9 H 0.371273 10 H 0.583108 11 H 0.596194 12 H 0.596194 13 C -0.499768 14 C -0.499768 15 C -0.037357 16 C -0.037357 17 O -0.340766 18 O 0.165260 19 O 0.165260 20 H 0.446816 21 H 0.446816 22 H 0.730298 23 H 0.730298 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188913 2 C -0.071725 3 C -0.071725 4 C 0.188913 5 C -0.021756 6 H 0.000000 7 H 0.000000 8 C -0.021756 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.052951 14 C -0.052951 15 C -0.037357 16 C -0.037357 17 O -0.340766 18 O 0.165260 19 O 0.165260 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2186.0226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7294 Y= -6.6482 Z= 0.0000 Tot= 6.6881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5933 YY= -82.7802 ZZ= -86.6200 XY= 0.6339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0712 YY= -3.1157 ZZ= -6.9555 XY= 0.6339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3012 YYY= -21.4600 ZZZ= 0.0000 XYY= -8.2628 XXY= 3.1434 XXZ= 0.0000 XZZ= -0.2862 YZZ= -45.9203 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.8489 YYYY= -1555.3018 ZZZZ= -1043.1572 XXXY= 10.1455 XXXZ= 0.0000 YYYX= 12.6856 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -286.4904 XXZZ= -208.1064 YYZZ= -452.2365 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3092 N-N= 7.744174120797D+02 E-N=-2.974620700606D+03 KE= 6.059705009997D+02 Symmetry A' KE= 3.416824115378D+02 Symmetry A" KE= 2.642880894619D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.941 40.109 294.276 0.000 0.000 337.687 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025526770 0.043572735 0.101233999 2 6 -0.025852669 -0.060702023 0.132395937 3 6 -0.025852669 -0.060702023 -0.132395937 4 6 0.025526770 0.043572735 -0.101233999 5 6 -0.011330557 0.045854192 0.051696948 6 1 -0.010739050 -0.011652213 0.005777153 7 1 0.010396500 0.014339595 0.017486026 8 6 -0.011330557 0.045854192 -0.051696948 9 1 -0.010739050 -0.011652213 -0.005777153 10 1 0.010396500 0.014339595 -0.017486026 11 1 0.005822401 -0.004448467 0.117908060 12 1 0.005822401 -0.004448467 -0.117908060 13 6 -0.010287849 -0.015462600 0.152484939 14 6 -0.010287849 -0.015462600 -0.152484939 15 6 0.034766905 -0.027977042 0.128071755 16 6 0.034766905 -0.027977042 -0.128071755 17 8 0.001633683 0.037231488 0.000000000 18 8 -0.025731502 0.009709889 -0.188159083 19 8 -0.025731502 0.009709889 0.188159083 20 1 0.008228966 0.000510640 0.044171757 21 1 0.008228966 0.000510640 -0.044171757 22 1 -0.001616757 -0.012360450 -0.001807902 23 1 -0.001616757 -0.012360450 0.001807902 ------------------------------------------------------------------- Cartesian Forces: Max 0.188159083 RMS 0.062662351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.189007837 RMS 0.021507356 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01118 -0.00121 0.00069 0.00258 0.00261 Eigenvalues --- 0.00440 0.00552 0.00570 0.00591 0.00722 Eigenvalues --- 0.00842 0.01044 0.01146 0.01221 0.01430 Eigenvalues --- 0.01729 0.01747 0.01888 0.02084 0.02233 Eigenvalues --- 0.02257 0.02342 0.02730 0.02933 0.02945 Eigenvalues --- 0.02975 0.03351 0.03396 0.03647 0.04338 Eigenvalues --- 0.04561 0.05120 0.05359 0.06214 0.07684 Eigenvalues --- 0.08510 0.09103 0.09425 0.09975 0.10807 Eigenvalues --- 0.12092 0.14038 0.15547 0.17745 0.18954 Eigenvalues --- 0.23944 0.25787 0.26241 0.28373 0.28559 Eigenvalues --- 0.28687 0.29509 0.29625 0.31375 0.31967 Eigenvalues --- 0.35108 0.40052 0.40119 0.45125 0.45360 Eigenvalues --- 0.612041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94236685D-01 EMin=-1.11834538D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02479226 RMS(Int)= 0.00082928 Iteration 2 RMS(Cart)= 0.00066342 RMS(Int)= 0.00052619 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00052619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052619 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000341 ClnCor: largest displacement from symmetrization is 8.78D-02 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74341 -0.01469 0.00000 -0.00046 -0.00140 2.74201 R2 3.18257 -0.06521 0.00000 -0.09645 -0.08131 3.10126 R3 5.31966 -0.01089 0.00000 -0.01022 -0.00572 5.31394 R4 4.71228 0.00023 0.00000 -0.01545 -0.00685 4.70543 R5 2.02201 0.00990 0.00000 0.00496 0.00496 2.02697 R6 2.74320 0.02869 0.00000 0.01556 0.01538 2.75858 R7 1.83318 0.09024 0.00000 0.03473 0.03601 1.86920 R8 4.15740 -0.01646 0.00000 0.00000 -0.01950 4.13790 R9 4.38962 -0.01514 0.00000 0.00190 -0.03465 4.35496 R10 2.74341 -0.01430 0.00000 -0.00081 -0.00140 2.74201 R11 2.74320 0.02883 0.00000 0.01511 0.01538 2.75858 R12 1.83318 0.09021 0.00000 0.03473 0.03601 1.86920 R13 4.15740 -0.01664 0.00000 0.00000 -0.01950 4.13790 R14 4.38962 -0.01480 0.00000 -0.02297 -0.03465 4.35496 R15 5.31966 -0.01108 0.00000 0.00150 -0.00572 5.31394 R16 4.71228 0.00064 0.00000 -0.00401 -0.00685 4.70543 R17 2.02201 0.00990 0.00000 0.00464 0.00496 2.02697 R18 2.11616 -0.01671 0.00000 -0.00882 -0.00882 2.10734 R19 2.11615 -0.01067 0.00000 -0.00592 -0.00592 2.11022 R20 3.26168 -0.06320 0.00000 -0.04869 -0.05539 3.20629 R21 5.11232 0.01794 0.00000 0.04058 0.01255 5.12488 R22 2.11616 -0.01671 0.00000 -0.00911 -0.00882 2.10734 R23 2.11615 -0.01067 0.00000 -0.00552 -0.00592 2.11022 R24 5.11232 0.01789 0.00000 0.02497 0.01255 5.12488 R25 5.30027 0.02499 0.00000 0.00592 0.00565 5.30592 R26 5.30027 0.02504 0.00000 0.00595 0.00565 5.30592 R27 2.40814 0.07994 0.00000 0.03364 0.06188 2.47002 R28 2.75310 -0.01317 0.00000 0.00452 0.00508 2.75818 R29 2.02201 0.00778 0.00000 0.00181 0.00188 2.02389 R30 2.75310 -0.01318 0.00000 0.00710 0.00508 2.75818 R31 2.02201 0.00719 0.00000 0.00302 0.00188 2.02389 R32 2.77717 -0.00169 0.00000 0.00332 -0.01996 2.75721 R33 2.70231 -0.18901 0.00000 -0.15547 -0.15547 2.54684 R34 2.77717 -0.00168 0.00000 -0.01891 -0.01996 2.75721 R35 2.70231 -0.18901 0.00000 -0.14384 -0.15547 2.54684 A1 2.02020 0.00517 0.00000 0.01097 0.00680 2.02700 A2 2.13175 0.00109 0.00000 -0.00353 -0.00358 2.12817 A3 1.49794 0.01344 0.00000 0.01090 0.01342 1.51137 A4 1.58478 0.01979 0.00000 0.00767 0.02190 1.60668 A5 2.13124 -0.00626 0.00000 -0.00744 -0.00323 2.12801 A6 2.29861 -0.00655 0.00000 -0.01159 -0.00963 2.28898 A7 1.94623 -0.01130 0.00000 -0.01250 -0.01324 1.93299 A8 2.05595 -0.00102 0.00000 -0.00724 -0.00758 2.04837 A9 2.00844 0.00833 0.00000 0.00933 -0.00890 1.99954 A10 1.93021 -0.00226 0.00000 0.00161 0.00635 1.93656 A11 2.07925 0.01230 0.00000 0.01278 0.01483 2.09408 A12 1.95696 -0.02286 0.00000 -0.01152 -0.01463 1.94233 A13 2.05595 -0.00136 0.00000 -0.00431 -0.00758 2.04837 A14 2.00844 0.00855 0.00000 0.00892 -0.00890 1.99954 A15 1.93021 -0.00219 0.00000 0.00006 0.00635 1.93656 A16 2.07925 0.01247 0.00000 0.01230 0.01483 2.09408 A17 1.95696 -0.02298 0.00000 -0.02215 -0.01463 1.94233 A18 2.02020 0.00550 0.00000 0.00790 0.00680 2.02700 A19 1.49794 0.01362 0.00000 0.01350 0.01342 1.51137 A20 1.58478 0.02013 0.00000 0.02377 0.02190 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0.01157 0.01156 1.91812 D70 -2.08265 0.00901 0.00000 0.00995 0.00574 -2.07690 D71 0.00000 -0.00001 0.00000 0.00431 0.00000 0.00000 D72 2.72354 0.00648 0.00000 0.00906 0.00752 2.73105 D73 -0.81698 0.00191 0.00000 0.01026 0.00405 -0.81293 D74 1.47700 0.00252 0.00000 0.00864 -0.00177 1.47523 D75 -2.72354 -0.00650 0.00000 0.00300 -0.00752 -2.73105 D76 0.00000 -0.00002 0.00000 0.00775 0.00000 0.00000 D77 -2.76024 -0.00696 0.00000 -0.00979 -0.01234 -2.77258 D78 -1.75943 0.00707 0.00000 0.00250 -0.00900 -1.76843 D79 1.92328 -0.00086 0.00000 -0.01563 -0.00424 1.91905 D80 -0.09443 0.01425 0.00000 -0.00811 0.00403 -0.09040 D81 -2.50305 0.00431 0.00000 -0.01680 0.00652 -2.49653 D82 -0.64946 -0.00999 0.00000 -0.00872 -0.02413 -0.67359 D83 0.35135 0.00404 0.00000 0.00357 -0.02079 0.33056 D84 -2.24912 -0.00389 0.00000 -0.01457 -0.01603 -2.26515 D85 2.01635 0.01122 0.00000 -0.00705 -0.00776 2.00859 D86 -0.39227 0.00128 0.00000 -0.01573 -0.00527 -0.39754 D87 1.59966 -0.00607 0.00000 -0.01060 -0.00811 1.59156 D88 2.60047 0.00797 0.00000 0.00169 -0.00477 2.59571 D89 0.00000 0.00003 0.00000 -0.01645 0.00000 0.00000 D90 -2.01771 0.01515 0.00000 -0.00893 0.00826 -2.00945 D91 1.85685 0.00521 0.00000 -0.01761 0.01075 1.86761 D92 -1.59966 0.00624 0.00000 0.00727 0.00811 -1.59156 D93 -2.60047 -0.00797 0.00000 -0.00264 0.00477 -2.59571 D94 0.00000 0.00003 0.00000 -0.01645 0.00000 0.00000 D95 2.01771 -0.01511 0.00000 -0.01090 -0.00826 2.00945 D96 -1.85685 -0.00556 0.00000 -0.01612 -0.01075 -1.86761 D97 2.76024 0.00713 0.00000 0.00618 0.01234 2.77258 D98 1.75943 -0.00709 0.00000 -0.00373 0.00900 1.76843 D99 -1.92328 0.00092 0.00000 -0.01754 0.00424 -1.91905 D100 0.09443 -0.01423 0.00000 -0.01199 -0.00403 0.09040 D101 2.50305 -0.00467 0.00000 -0.01721 -0.00652 2.49653 D102 0.64946 0.01015 0.00000 0.00580 0.02413 0.67359 D103 -0.35135 -0.00406 0.00000 -0.00410 0.02079 -0.33056 D104 2.24912 0.00395 0.00000 -0.01791 0.01603 2.26515 D105 -2.01635 -0.01120 0.00000 -0.01237 0.00776 -2.00859 D106 0.39227 -0.00164 0.00000 -0.01758 0.00527 0.39754 D107 -0.44505 0.00328 0.00000 0.01974 0.00230 -0.44275 D108 0.00000 -0.00002 0.00000 0.02511 0.00000 0.00000 D109 0.49149 0.00399 0.00000 0.01696 0.00109 0.49258 D110 0.01870 0.00147 0.00000 0.03089 -0.00514 0.01357 D111 2.43649 0.00910 0.00000 0.04465 0.05394 2.49043 D112 -1.52639 0.00101 0.00000 0.02417 0.00697 -1.51942 D113 0.00000 -0.00001 0.00000 0.01126 0.00000 0.00000 D114 0.44505 -0.00331 0.00000 0.01664 -0.00230 0.44275 D115 0.93654 0.00071 0.00000 0.00849 -0.00121 0.93533 D116 0.46375 -0.00181 0.00000 0.02242 -0.00744 0.45631 D117 2.88154 0.00581 0.00000 0.03617 0.05164 2.93318 D118 -1.08134 -0.00227 0.00000 0.01570 0.00467 -1.07667 D119 -0.93654 -0.00073 0.00000 0.01327 0.00121 -0.93533 D120 -0.49149 -0.00404 0.00000 0.01864 -0.00109 -0.49258 D121 0.00000 -0.00002 0.00000 0.01049 0.00000 0.00000 D122 -0.47279 -0.00254 0.00000 0.02442 -0.00623 -0.47902 D123 1.94500 0.00508 0.00000 0.03818 0.05285 1.99785 D124 -2.01788 -0.00300 0.00000 0.01770 0.00588 -2.01200 D125 -0.46375 0.00178 0.00000 0.02764 0.00744 -0.45631 D126 -0.01870 -0.00152 0.00000 0.03302 0.00514 -0.01357 D127 0.47279 0.00250 0.00000 0.02487 0.00623 0.47902 D128 0.00000 -0.00002 0.00000 0.03880 0.00000 0.00000 D129 2.41779 0.00760 0.00000 0.05255 0.05907 2.47686 D130 -1.54509 -0.00048 0.00000 0.03208 0.01211 -1.53298 D131 -2.88154 -0.00584 0.00000 -0.05104 -0.05164 -2.93318 D132 -2.43649 -0.00914 0.00000 -0.04567 -0.05394 -2.49043 D133 -1.94500 -0.00512 0.00000 -0.05382 -0.05285 -1.99785 D134 -2.41779 -0.00765 0.00000 -0.03989 -0.05907 -2.47686 D135 0.00000 -0.00002 0.00000 -0.02613 0.00000 0.00000 D136 2.32030 -0.00810 0.00000 -0.04661 -0.04696 2.27334 D137 1.08134 0.00256 0.00000 0.00439 -0.00467 1.07667 D138 1.52639 -0.00074 0.00000 0.00976 -0.00697 1.51942 D139 2.01788 0.00328 0.00000 0.00162 -0.00588 2.01200 D140 1.54509 0.00075 0.00000 0.01555 -0.01211 1.53298 D141 -2.32030 0.00838 0.00000 0.02930 0.04696 -2.27334 D142 0.00000 0.00030 0.00000 0.00882 0.00000 0.00000 D143 -2.55764 0.01412 0.00000 -0.01176 -0.01271 -2.57035 D144 0.87379 0.00621 0.00000 -0.00878 -0.00763 0.86617 D145 -2.79536 0.01656 0.00000 -0.05237 -0.05586 -2.85122 D146 0.63607 0.00865 0.00000 -0.04939 -0.05077 0.58530 D147 -1.98416 0.01896 0.00000 0.00446 0.00610 -1.97807 D148 1.44727 0.01105 0.00000 0.00744 0.01118 1.45844 D149 -2.76607 -0.00027 0.00000 -0.01496 -0.01734 -2.78341 D150 0.66536 -0.00818 0.00000 -0.01198 -0.01226 0.65310 D151 -0.18330 0.00400 0.00000 0.03120 0.01335 -0.16994 D152 -3.03505 -0.00391 0.00000 0.03419 0.01843 -3.01662 D153 1.96255 0.00152 0.00000 -0.01064 -0.01152 1.95103 D154 -0.88920 -0.00639 0.00000 -0.00766 -0.00644 -0.89564 D155 2.79536 -0.01645 0.00000 0.04096 0.05586 2.85122 D156 -0.63607 -0.00857 0.00000 0.04048 0.05077 -0.58530 D157 2.55764 -0.01415 0.00000 0.01250 0.01271 2.57035 D158 -0.87379 -0.00627 0.00000 0.01202 0.00763 -0.86617 D159 1.98416 -0.01893 0.00000 0.00334 -0.00610 1.97807 D160 -1.44727 -0.01105 0.00000 0.00285 -0.01118 -1.45844 D161 2.76607 0.00025 0.00000 0.01496 0.01734 2.78341 D162 -0.66536 0.00814 0.00000 0.01448 0.01226 -0.65310 D163 0.18330 -0.00397 0.00000 0.01008 -0.01335 0.16994 D164 3.03505 0.00391 0.00000 0.00959 -0.01843 3.01662 D165 -1.96255 -0.00143 0.00000 0.02195 0.01152 -1.95103 D166 0.88920 0.00645 0.00000 0.02147 0.00644 0.89564 D167 0.29465 -0.00340 0.00000 -0.02168 -0.01794 0.27671 D168 3.11825 0.01822 0.00000 -0.00958 -0.00681 3.11145 D169 -0.29465 0.00340 0.00000 0.00871 0.01794 -0.27671 D170 -3.11825 -0.01820 0.00000 -0.00312 0.00681 -3.11145 Item Value Threshold Converged? Maximum Force 0.189008 0.000450 NO RMS Force 0.021428 0.000300 NO Maximum Displacement 0.187909 0.001800 NO RMS Displacement 0.026481 0.001200 NO Predicted change in Energy=-9.651032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268878 -0.933386 -0.820557 2 6 0 -1.444997 0.075593 -1.459786 3 6 0 -1.444997 0.075593 1.459786 4 6 0 -2.268878 -0.933386 0.820557 5 6 0 -1.411774 1.400733 -0.848347 6 1 0 -0.602929 2.071438 -1.221844 7 1 0 -2.377785 1.778070 -1.262376 8 6 0 -1.411774 1.400733 0.848347 9 1 0 -0.602929 2.071438 1.221844 10 1 0 -2.377785 1.778070 1.262376 11 1 0 -1.561325 0.141020 2.439876 12 1 0 -1.561325 0.141020 -2.439876 13 6 0 0.505640 -0.507237 0.653538 14 6 0 0.505640 -0.507237 -0.653538 15 6 0 1.774303 -0.028524 1.193597 16 6 0 1.774303 -0.028524 -1.193597 17 8 0 2.611441 0.029438 0.000000 18 8 0 2.141690 -0.034681 2.490273 19 8 0 2.141690 -0.034681 -2.490273 20 1 0 0.157168 -1.486973 0.909884 21 1 0 0.157168 -1.486973 -0.909884 22 1 0 -2.841362 -1.641226 -1.387788 23 1 0 -2.841362 -1.641226 1.387788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451011 0.000000 3 C 2.626172 2.919572 0.000000 4 C 1.641114 2.626172 1.451011 0.000000 5 C 2.486666 1.459779 2.661687 2.994658 0.000000 6 H 3.459101 2.179240 3.447261 3.996967 1.115157 7 H 2.749374 1.951279 3.343454 3.420886 1.116682 8 C 2.994658 2.661687 1.459779 2.486666 1.696695 9 H 3.996967 3.447261 2.179240 3.459101 2.321587 10 H 3.420886 3.343454 1.951279 2.749374 2.351747 11 H 3.505054 3.901945 0.989136 2.068133 3.524437 12 H 2.068133 0.989136 3.901945 3.505054 2.035241 13 C 3.170569 2.934419 2.189682 2.812018 3.093943 14 C 2.812018 2.189682 2.934419 3.170569 2.711969 15 C 4.606832 4.173149 3.231964 4.159958 4.045170 16 C 4.159958 3.231964 4.173149 4.606832 3.508997 17 O 5.041612 4.311356 4.311356 5.041612 4.334328 18 O 5.587698 5.336614 3.733415 4.800909 5.082707 19 O 4.800909 3.733415 5.336614 5.587698 4.169345 20 H 3.030937 3.259429 2.304547 2.490007 3.727171 21 H 2.490007 2.304547 3.259429 3.030937 3.286976 22 H 1.072627 2.214157 3.606381 2.388632 3.404149 23 H 2.388632 3.606381 2.214157 1.072627 4.037021 6 7 8 9 10 6 H 0.000000 7 H 1.799395 0.000000 8 C 2.321587 2.351747 0.000000 9 H 2.443687 3.067169 1.115157 0.000000 10 H 3.067169 2.524753 1.116682 1.799395 0.000000 11 H 4.248909 4.129553 2.035241 2.475609 2.175556 12 H 2.475609 2.175556 3.524437 4.248909 4.129553 13 C 3.375728 4.148191 2.711969 2.863818 3.729269 14 C 2.863818 3.729269 3.093943 3.375728 4.148191 15 C 3.986906 5.151254 3.508997 3.172045 4.528614 16 C 3.172045 4.528614 4.045170 3.986906 5.151254 17 O 3.999354 5.435410 4.334328 3.999354 5.435410 18 O 5.074296 6.147690 4.169345 3.684777 5.021897 19 O 3.684777 5.021897 5.082707 5.074296 6.147690 20 H 4.217143 4.669604 3.286976 3.652034 4.148583 21 H 3.652034 4.148583 3.727171 4.217143 4.669604 22 H 4.338432 3.452856 4.037021 5.060102 4.350846 23 H 5.060102 4.350846 3.404149 4.338432 3.452856 11 12 13 14 15 11 H 0.000000 12 H 4.879752 0.000000 13 C 2.807772 3.776479 0.000000 14 C 3.776479 2.807772 1.307077 0.000000 15 C 3.564881 4.935310 1.459567 2.291414 0.000000 16 C 4.935310 3.564881 2.291414 1.459567 2.387193 17 O 4.835020 4.835020 2.269257 2.269257 1.459052 18 O 3.707524 6.168433 2.504708 3.575404 1.347731 19 O 6.168433 3.707524 3.575404 2.504708 3.702149 20 H 2.818591 4.101764 1.070995 1.877659 2.196063 21 H 4.101764 2.818591 1.877659 1.070995 3.027677 22 H 4.412019 2.433472 4.081099 3.609359 5.528898 23 H 2.433472 4.412019 3.609359 4.081099 4.893146 16 17 18 19 20 16 C 0.000000 17 O 1.459052 0.000000 18 O 3.702149 2.535002 0.000000 19 O 1.347731 2.535002 4.980546 0.000000 20 H 3.027677 3.025037 2.923202 4.196253 0.000000 21 H 2.196063 3.025037 4.196253 2.923202 1.819767 22 H 4.893146 5.869423 6.515454 5.350445 3.780776 23 H 5.528898 5.869423 5.350445 6.515454 3.040290 21 22 23 21 H 0.000000 22 H 3.040290 0.000000 23 H 3.780776 2.775576 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009845 -2.313121 0.820557 2 6 0 0.020252 -1.515801 1.459786 3 6 0 0.020252 -1.515801 -1.459786 4 6 0 -1.009845 -2.313121 -0.820557 5 6 0 1.345807 -1.517106 0.848347 6 1 0 2.037352 -0.726005 1.221844 7 1 0 1.697854 -2.492617 1.262376 8 6 0 1.345807 -1.517106 -0.848347 9 1 0 2.037352 -0.726005 -1.221844 10 1 0 1.697854 -2.492617 -1.262376 11 1 0 0.082626 -1.633794 -2.439876 12 1 0 0.082626 -1.633794 2.439876 13 6 0 -0.511572 0.449355 -0.653538 14 6 0 -0.511572 0.449355 0.653538 15 6 0 0.000024 1.705119 -1.193597 16 6 0 0.000024 1.705119 1.193597 17 8 0 0.079771 2.540463 0.000000 18 8 0 0.003438 2.072541 -2.490273 19 8 0 0.003438 2.072541 2.490273 20 1 0 -1.500053 0.126521 -0.909884 21 1 0 -1.500053 0.126521 0.909884 22 1 0 -1.732357 -2.866973 1.387788 23 1 0 -1.732357 -2.866973 -1.387788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1223970 0.7351381 0.5379004 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.9151356875 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274987335. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.443580630 A.U. after 15 cycles Convg = 0.4124D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021224467 0.038263605 0.100754493 2 6 -0.017504533 -0.051325517 0.109483886 3 6 -0.017504533 -0.051325517 -0.109483886 4 6 0.021224467 0.038263605 -0.100754493 5 6 -0.012960267 0.040238881 0.046488163 6 1 -0.008891159 -0.010444196 0.003942826 7 1 0.008958930 0.013818636 0.015735971 8 6 -0.012960267 0.040238881 -0.046488163 9 1 -0.008891159 -0.010444196 -0.003942826 10 1 0.008958930 0.013818636 -0.015735971 11 1 0.007024629 -0.005195667 0.093985484 12 1 0.007024629 -0.005195667 -0.093985484 13 6 -0.018063963 -0.016538571 0.109072617 14 6 -0.018063963 -0.016538571 -0.109072617 15 6 0.035767189 -0.027098616 0.110033951 16 6 0.035767189 -0.027098616 -0.110033951 17 8 0.005143709 0.034602085 0.000000000 18 8 -0.026740289 0.011580747 -0.158899815 19 8 -0.026740289 0.011580747 0.158899815 20 1 0.009337284 0.000038780 0.037668258 21 1 0.009337284 0.000038780 -0.037668258 22 1 -0.000724141 -0.010639124 -0.001319815 23 1 -0.000724141 -0.010639124 0.001319815 ------------------------------------------------------------------- Cartesian Forces: Max 0.158899815 RMS 0.052619332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.160222600 RMS 0.018153038 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.52D-02 DEPred=-9.65D-02 R= 9.87D-01 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2551D+00 Trust test= 9.87D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.653 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04603410 RMS(Int)= 0.01191873 Iteration 2 RMS(Cart)= 0.01144346 RMS(Int)= 0.00383794 Iteration 3 RMS(Cart)= 0.00006167 RMS(Int)= 0.00383770 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00383770 Iteration 1 RMS(Cart)= 0.00176736 RMS(Int)= 0.00414487 Iteration 2 RMS(Cart)= 0.00124910 RMS(Int)= 0.00455452 Iteration 3 RMS(Cart)= 0.00088342 RMS(Int)= 0.00524944 Iteration 4 RMS(Cart)= 0.00062509 RMS(Int)= 0.00587578 Iteration 5 RMS(Cart)= 0.00044246 RMS(Int)= 0.00636651 Iteration 6 RMS(Cart)= 0.00031326 RMS(Int)= 0.00673235 Iteration 7 RMS(Cart)= 0.00022182 RMS(Int)= 0.00699915 Iteration 8 RMS(Cart)= 0.00015710 RMS(Int)= 0.00719153 Iteration 9 RMS(Cart)= 0.00011127 RMS(Int)= 0.00732936 Iteration 10 RMS(Cart)= 0.00007881 RMS(Int)= 0.00742774 Iteration 11 RMS(Cart)= 0.00005582 RMS(Int)= 0.00749778 Iteration 12 RMS(Cart)= 0.00003954 RMS(Int)= 0.00754757 Iteration 13 RMS(Cart)= 0.00002801 RMS(Int)= 0.00758292 Iteration 14 RMS(Cart)= 0.00001984 RMS(Int)= 0.00760801 Iteration 15 RMS(Cart)= 0.00001406 RMS(Int)= 0.00762581 Iteration 16 RMS(Cart)= 0.00000996 RMS(Int)= 0.00763842 Iteration 17 RMS(Cart)= 0.00000705 RMS(Int)= 0.00764736 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00765370 Iteration 19 RMS(Cart)= 0.00000354 RMS(Int)= 0.00765819 Iteration 20 RMS(Cart)= 0.00000251 RMS(Int)= 0.00766137 Iteration 21 RMS(Cart)= 0.00000178 RMS(Int)= 0.00766363 Iteration 22 RMS(Cart)= 0.00000126 RMS(Int)= 0.00766523 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00766636 ClnCor: largest displacement from symmetrization is 1.02D-03 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74201 -0.01197 -0.00280 0.00000 -0.02121 2.72080 R2 3.10126 -0.07049 -0.16262 0.00000 -0.15943 2.94183 R3 5.31394 -0.01054 -0.01144 0.00000 0.01227 5.32621 R4 4.70543 0.00078 -0.01371 0.00000 0.00536 4.71079 R5 2.02697 0.00810 0.00993 0.00000 0.00993 2.03690 R6 2.75858 0.02436 0.03076 0.00000 0.02490 2.78348 R7 1.86920 0.07271 0.07203 0.00000 0.05174 1.92093 R8 4.13790 -0.01449 -0.03900 0.00000 0.01952 4.15742 R9 4.35496 -0.01179 -0.06930 0.00000 -0.03341 4.32156 R10 2.74201 -0.01160 -0.00280 0.00000 -0.02121 2.72080 R11 2.75858 0.02451 0.03076 0.00000 0.02490 2.78348 R12 1.86920 0.07267 0.07203 0.00000 0.05174 1.92093 R13 4.13790 -0.01464 -0.03900 0.00000 0.01952 4.15742 R14 4.35496 -0.01150 -0.06930 0.00000 -0.03341 4.32156 R15 5.31394 -0.01070 -0.01144 0.00000 0.01227 5.32621 R16 4.70543 0.00117 -0.01371 0.00000 0.00536 4.71079 R17 2.02697 0.00810 0.00993 0.00000 0.00993 2.03690 R18 2.10734 -0.01404 -0.01763 0.00000 -0.01763 2.08971 R19 2.11022 -0.00892 -0.01185 0.00000 -0.01185 2.09838 R20 3.20629 -0.05906 -0.11079 0.00000 -0.10114 3.10515 R21 5.12488 0.01657 0.02511 0.00000 0.05775 5.18262 R22 2.10734 -0.01404 -0.01763 0.00000 -0.01763 2.08971 R23 2.11022 -0.00892 -0.01185 0.00000 -0.01185 2.09838 R24 5.12488 0.01653 0.02511 0.00000 0.05775 5.18262 R25 5.30592 0.01780 0.01130 0.00000 0.04325 5.34917 R26 5.30592 0.01784 0.01130 0.00000 0.04325 5.34917 R27 2.47002 0.05204 0.12376 0.00000 0.11780 2.58782 R28 2.75818 -0.00531 0.01016 0.00000 0.01261 2.77080 R29 2.02389 0.00606 0.00376 0.00000 -0.00334 2.02055 R30 2.75818 -0.00532 0.01016 0.00000 0.01261 2.77080 R31 2.02389 0.00553 0.00376 0.00000 -0.00334 2.02055 R32 2.75721 -0.00252 -0.03992 0.00000 -0.04584 2.71137 R33 2.54684 -0.16022 -0.31093 0.00000 -0.31093 2.23591 R34 2.75721 -0.00251 -0.03992 0.00000 -0.04584 2.71137 R35 2.54684 -0.16022 -0.31093 0.00000 -0.31093 2.23591 A1 2.02700 0.00513 0.01360 0.00000 0.02191 2.04891 A2 2.12817 0.00064 -0.00717 0.00000 -0.01436 2.11381 A3 1.51137 0.01135 0.02685 0.00000 0.02619 1.53756 A4 1.60668 0.01644 0.04381 0.00000 0.04176 1.64844 A5 2.12801 -0.00576 -0.00645 0.00000 -0.00755 2.12046 A6 2.28898 -0.00561 -0.01926 0.00000 -0.02178 2.26720 A7 1.93299 -0.00960 -0.02647 0.00000 -0.02581 1.90718 A8 2.04837 -0.00096 -0.01517 0.00000 -0.01887 2.02950 A9 1.99954 0.00777 -0.01780 0.00000 -0.00602 1.99352 A10 1.93656 -0.00255 0.01269 0.00000 0.01846 1.95502 A11 2.09408 0.01100 0.02966 0.00000 0.01647 2.11056 A12 1.94233 -0.01938 -0.02926 0.00000 -0.03094 1.91139 A13 2.04837 -0.00128 -0.01517 0.00000 -0.01887 2.02950 A14 1.99954 0.00799 -0.01780 0.00000 -0.00602 1.99352 A15 1.93656 -0.00249 0.01269 0.00000 0.01846 1.95502 A16 2.09408 0.01114 0.02966 0.00000 0.01647 2.11056 A17 1.94233 -0.01949 -0.02926 0.00000 -0.03094 1.91139 A18 2.02700 0.00543 0.01360 0.00000 0.02191 2.04891 A19 1.51137 0.01151 0.02685 0.00000 0.02619 1.53756 A20 1.60668 0.01675 0.04381 0.00000 0.04176 1.64844 A21 2.12801 -0.00591 -0.00645 0.00000 -0.00755 2.12046 A22 2.12817 0.00049 -0.00717 0.00000 -0.01436 2.11381 A23 2.28898 -0.00562 -0.01926 0.00000 -0.02178 2.26720 A24 1.93299 -0.00979 -0.02647 0.00000 -0.02581 1.90718 A25 2.00666 0.00120 -0.00171 0.00000 -0.00031 2.00635 A26 1.70294 0.01385 0.02467 0.00000 0.01931 1.72225 A27 2.00298 -0.00328 -0.00260 0.00000 0.00171 2.00469 A28 1.87553 -0.00099 -0.00030 0.00000 0.00045 1.87598 A29 1.91232 0.00073 -0.00747 0.00000 -0.00731 1.90502 A30 1.50513 -0.00195 -0.01212 0.00000 -0.01551 1.48962 A31 1.95063 -0.01118 -0.00975 0.00000 -0.01227 1.93836 A32 2.63827 0.00373 0.00221 0.00000 0.00763 2.64591 A33 1.49890 0.01110 0.02336 0.00000 0.02196 1.52087 A34 2.00298 -0.00323 -0.00260 0.00000 0.00171 2.00469 A35 2.00666 0.00115 -0.00171 0.00000 -0.00031 2.00635 A36 1.70294 0.01388 0.02467 0.00000 0.01931 1.72225 A37 1.91232 0.00074 -0.00747 0.00000 -0.00731 1.90502 A38 1.95063 -0.01119 -0.00975 0.00000 -0.01227 1.93836 A39 1.49890 0.01110 0.02336 0.00000 0.02196 1.52087 A40 1.87553 -0.00101 -0.00030 0.00000 0.00045 1.87598 A41 1.50513 -0.00192 -0.01212 0.00000 -0.01551 1.48962 A42 2.63827 0.00372 0.00221 0.00000 0.00763 2.64591 A43 1.94787 -0.01245 -0.02503 0.00000 -0.02623 1.92164 A44 2.15409 0.02054 0.11011 0.00000 0.10709 2.26118 A45 0.93323 0.00161 -0.00055 0.00000 -0.01153 0.92171 A46 0.75373 0.01063 0.00648 0.00000 -0.00137 0.75236 A47 1.63023 -0.01147 -0.02685 0.00000 -0.02619 1.60404 A48 2.65802 0.02058 0.09786 0.00000 0.08820 2.74623 A49 0.75450 0.01239 0.01730 0.00000 0.00972 0.76423 A50 1.64269 -0.01109 -0.02336 0.00000 -0.02196 1.62073 A51 1.93608 0.01019 0.11267 0.00000 0.10997 2.04605 A52 1.97834 0.00508 -0.01051 0.00000 -0.02357 1.95477 A53 2.26037 0.00206 -0.01228 0.00000 -0.01790 2.24247 A54 1.90577 0.00931 0.09372 0.00000 0.09437 2.00014 A55 1.38920 -0.00468 -0.03604 0.00000 -0.04158 1.34762 A56 1.94982 -0.00923 -0.03216 0.00000 -0.03467 1.91515 A57 1.81250 0.00800 0.03141 0.00000 0.03008 1.84257 A58 2.08781 -0.00547 -0.07505 0.00000 -0.06009 2.02772 A59 0.93323 0.00159 -0.00055 0.00000 -0.01153 0.92171 A60 0.75373 0.01050 0.00648 0.00000 -0.00137 0.75236 A61 1.63023 -0.01140 -0.02685 0.00000 -0.02619 1.60404 A62 2.65802 0.02047 0.09786 0.00000 0.08820 2.74623 A63 1.94787 -0.01256 -0.02503 0.00000 -0.02623 1.92164 A64 2.15409 0.02058 0.11011 0.00000 0.10709 2.26118 A65 0.75450 0.01235 0.01730 0.00000 0.00972 0.76423 A66 1.64269 -0.01111 -0.02336 0.00000 -0.02196 1.62073 A67 1.93608 0.01019 0.11267 0.00000 0.10997 2.04605 A68 1.97834 0.00488 -0.01051 0.00000 -0.02357 1.95477 A69 2.26037 0.00198 -0.01228 0.00000 -0.01790 2.24247 A70 1.90577 0.00933 0.09372 0.00000 0.09437 2.00014 A71 1.38920 -0.00468 -0.03604 0.00000 -0.04158 1.34762 A72 1.94982 -0.00919 -0.03216 0.00000 -0.03467 1.91515 A73 1.81250 0.00769 0.03141 0.00000 0.03008 1.84257 A74 2.08781 -0.00509 -0.07505 0.00000 -0.06009 2.02772 A75 1.78140 0.00861 0.02908 0.00000 0.03325 1.81465 A76 2.20364 0.02124 0.05112 0.00000 0.04896 2.25260 A77 2.25345 -0.02568 -0.07823 0.00000 -0.08022 2.17323 A78 1.78140 0.00859 0.02908 0.00000 0.03325 1.81465 A79 2.20364 0.02125 0.05112 0.00000 0.04896 2.25260 A80 2.25345 -0.02568 -0.07823 0.00000 -0.08022 2.17323 A81 1.91607 0.00317 0.02034 0.00000 0.01446 1.93053 D1 -0.67722 0.00004 -0.00681 0.00000 0.00751 -0.66971 D2 -2.99491 -0.00365 0.01041 0.00000 0.00588 -2.98903 D3 2.46906 -0.00123 0.00060 0.00000 0.00830 2.47736 D4 0.15137 -0.00492 0.01781 0.00000 0.00667 0.15803 D5 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 D6 -0.73364 -0.00236 0.00121 0.00000 -0.00994 -0.74358 D7 -1.11039 -0.00347 0.00384 0.00000 -0.00385 -1.11424 D8 -3.13691 -0.00132 0.00740 0.00000 0.00081 -3.13610 D9 0.73364 0.00231 -0.00121 0.00000 0.00994 0.74358 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.37675 -0.00111 0.00263 0.00000 0.00609 -0.37066 D12 -2.40327 0.00104 0.00619 0.00000 0.01075 -2.39252 D13 1.11039 0.00332 -0.00384 0.00000 0.00385 1.11424 D14 0.37675 0.00100 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D51 3.02863 0.01053 0.03164 0.00000 0.03200 3.06063 D52 1.61629 -0.00528 -0.00928 0.00000 -0.00803 1.60826 D53 2.62174 0.00958 0.01545 0.00000 0.01578 2.63751 D54 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D55 2.71537 -0.00975 0.12036 0.00000 0.13078 2.84614 D56 -2.38649 -0.00519 -0.00211 0.00000 -0.00540 -2.39188 D57 -1.38104 0.00967 0.02262 0.00000 0.01841 -1.36264 D58 2.28041 0.00010 0.00717 0.00000 0.00263 2.28304 D59 -1.28741 -0.00965 0.12752 0.00000 0.13341 -1.15400 D60 0.73420 0.00801 0.03462 0.00000 0.04229 0.77649 D61 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 D62 2.28816 -0.00047 -0.01164 0.00000 -0.00565 2.28251 D63 -1.91812 -0.00828 -0.02313 0.00000 -0.01731 -1.93542 D64 0.81293 -0.00239 -0.00809 0.00000 0.00226 0.81519 D65 -2.28816 0.00055 0.01164 0.00000 0.00565 -2.28251 D66 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 D67 2.07690 -0.00778 -0.01149 0.00000 -0.01165 2.06525 D68 -1.47523 -0.00190 0.00354 0.00000 0.00791 -1.46732 D69 1.91812 0.00832 0.02313 0.00000 0.01731 1.93542 D70 -2.07690 0.00780 0.01149 0.00000 0.01165 -2.06525 D71 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D72 2.73105 0.00588 0.01503 0.00000 0.01956 2.75062 D73 -0.81293 0.00243 0.00809 0.00000 -0.00226 -0.81519 D74 1.47523 0.00191 -0.00354 0.00000 -0.00791 1.46732 D75 -2.73105 -0.00590 -0.01503 0.00000 -0.01956 -2.75062 D76 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D77 -2.77258 -0.00599 -0.02469 0.00000 -0.02505 -2.79763 D78 -1.76843 0.00574 -0.01800 0.00000 -0.02031 -1.78874 D79 1.91905 -0.00010 -0.00847 0.00000 -0.00814 1.91091 D80 -0.09040 0.01245 0.00806 0.00000 0.01261 -0.07779 D81 -2.49653 0.00417 0.01304 0.00000 0.01032 -2.48621 D82 -0.67359 -0.00862 -0.04827 0.00000 -0.04875 -0.72234 D83 0.33056 0.00311 -0.04158 0.00000 -0.04401 0.28655 D84 -2.26515 -0.00273 -0.03205 0.00000 -0.03185 -2.29699 D85 2.00859 0.00982 -0.01552 0.00000 -0.01110 1.99749 D86 -0.39754 0.00155 -0.01054 0.00000 -0.01338 -0.41092 D87 1.59156 -0.00586 -0.01622 0.00000 -0.01691 1.57465 D88 2.59571 0.00587 -0.00953 0.00000 -0.01217 2.58354 D89 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 D90 -2.00945 0.01258 0.01653 0.00000 0.02075 -1.98870 D91 1.86761 0.00430 0.02151 0.00000 0.01846 1.88607 D92 -1.59156 0.00602 0.01622 0.00000 0.01691 -1.57465 D93 -2.59571 -0.00588 0.00953 0.00000 0.01217 -2.58354 D94 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 D95 2.00945 -0.01256 -0.01653 0.00000 -0.02075 1.98870 D96 -1.86761 -0.00464 -0.02151 0.00000 -0.01846 -1.88607 D97 2.77258 0.00615 0.02469 0.00000 0.02505 2.79763 D98 1.76843 -0.00575 0.01800 0.00000 0.02031 1.78874 D99 -1.91905 0.00016 0.00847 0.00000 0.00814 -1.91091 D100 0.09040 -0.01243 -0.00806 0.00000 -0.01261 0.07779 D101 2.49653 -0.00451 -0.01304 0.00000 -0.01032 2.48621 D102 0.67359 0.00877 0.04827 0.00000 0.04875 0.72234 D103 -0.33056 -0.00313 0.04158 0.00000 0.04401 -0.28655 D104 2.26515 0.00278 0.03205 0.00000 0.03185 2.29699 D105 -2.00859 -0.00981 0.01552 0.00000 0.01110 -1.99749 D106 0.39754 -0.00189 0.01054 0.00000 0.01338 0.41092 D107 -0.44275 0.00270 0.00460 0.00000 0.01057 -0.43218 D108 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 D109 0.49258 0.00355 0.00218 0.00000 -0.00234 0.49025 D110 0.01357 0.00087 -0.01027 0.00000 -0.01047 0.00309 D111 2.49043 0.00721 0.10787 0.00000 0.09956 2.58999 D112 -1.51942 0.00033 0.01394 0.00000 0.02376 -1.49566 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 0.44275 -0.00273 -0.00460 0.00000 -0.01057 0.43218 D115 0.93533 0.00084 -0.00242 0.00000 -0.01291 0.92243 D116 0.45631 -0.00184 -0.01487 0.00000 -0.02104 0.43527 D117 2.93318 0.00450 0.10327 0.00000 0.08899 3.02217 D118 -1.07667 -0.00238 0.00934 0.00000 0.01319 -1.06348 D119 -0.93533 -0.00086 0.00242 0.00000 0.01291 -0.92243 D120 -0.49258 -0.00358 -0.00218 0.00000 0.00234 -0.49025 D121 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 D122 -0.47902 -0.00269 -0.01245 0.00000 -0.00813 -0.48715 D123 1.99785 0.00364 0.10569 0.00000 0.10190 2.09975 D124 -2.01200 -0.00324 0.01177 0.00000 0.02609 -1.98591 D125 -0.45631 0.00181 0.01487 0.00000 0.02104 -0.43527 D126 -0.01357 -0.00091 0.01027 0.00000 0.01047 -0.00309 D127 0.47902 0.00266 0.01245 0.00000 0.00813 0.48715 D128 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 D129 2.47686 0.00632 0.11814 0.00000 0.11004 2.58690 D130 -1.53298 -0.00056 0.02422 0.00000 0.03423 -1.49875 D131 -2.93318 -0.00452 -0.10327 0.00000 -0.08899 -3.02217 D132 -2.49043 -0.00725 -0.10787 0.00000 -0.09956 -2.58999 D133 -1.99785 -0.00368 -0.10569 0.00000 -0.10190 -2.09975 D134 -2.47686 -0.00636 -0.11814 0.00000 -0.11004 -2.58690 D135 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 D136 2.27334 -0.00690 -0.09393 0.00000 -0.07581 2.19753 D137 1.07667 0.00264 -0.00934 0.00000 -0.01319 1.06348 D138 1.51942 -0.00009 -0.01394 0.00000 -0.02376 1.49566 D139 2.01200 0.00348 -0.01177 0.00000 -0.02609 1.98591 D140 1.53298 0.00081 -0.02422 0.00000 -0.03423 1.49875 D141 -2.27334 0.00714 0.09393 0.00000 0.07581 -2.19753 D142 0.00000 0.00026 0.00000 0.00000 0.00000 0.00000 D143 -2.57035 0.01212 -0.02542 0.00000 -0.02513 -2.59547 D144 0.86617 0.00437 -0.01526 0.00000 -0.01556 0.85061 D145 -2.85122 0.01305 -0.11171 0.00000 -0.12223 -2.97345 D146 0.58530 0.00531 -0.10155 0.00000 -0.11266 0.47264 D147 -1.97807 0.01640 0.01219 0.00000 0.01443 -1.96364 D148 1.45844 0.00866 0.02236 0.00000 0.02401 1.48245 D149 -2.78341 0.00006 -0.03468 0.00000 -0.03373 -2.81714 D150 0.65310 -0.00768 -0.02452 0.00000 -0.02416 0.62894 D151 -0.16994 0.00388 0.02670 0.00000 0.02378 -0.14616 D152 -3.01662 -0.00386 0.03687 0.00000 0.03336 -2.98326 D153 1.95103 0.00228 -0.02304 0.00000 -0.00960 1.94143 D154 -0.89564 -0.00546 -0.01288 0.00000 -0.00002 -0.89567 D155 2.85122 -0.01295 0.11171 0.00000 0.12223 2.97345 D156 -0.58530 -0.00524 0.10155 0.00000 0.11266 -0.47264 D157 2.57035 -0.01215 0.02542 0.00000 0.02513 2.59547 D158 -0.86617 -0.00444 0.01526 0.00000 0.01556 -0.85061 D159 1.97807 -0.01638 -0.01219 0.00000 -0.01443 1.96364 D160 -1.45844 -0.00867 -0.02236 0.00000 -0.02401 -1.48245 D161 2.78341 -0.00008 0.03468 0.00000 0.03373 2.81714 D162 -0.65310 0.00763 0.02452 0.00000 0.02416 -0.62894 D163 0.16994 -0.00385 -0.02670 0.00000 -0.02378 0.14616 D164 3.01662 0.00386 -0.03687 0.00000 -0.03336 2.98326 D165 -1.95103 -0.00216 0.02304 0.00000 0.00960 -1.94143 D166 0.89564 0.00554 0.01288 0.00000 0.00002 0.89567 D167 0.27671 -0.00472 -0.03588 0.00000 -0.03347 0.24324 D168 3.11145 0.01491 -0.01361 0.00000 -0.01303 3.09842 D169 -0.27671 0.00471 0.03588 0.00000 0.03347 -0.24324 D170 -3.11145 -0.01488 0.01361 0.00000 0.01303 -3.09842 Item Value Threshold Converged? Maximum Force 0.160223 0.000450 NO RMS Force 0.018075 0.000300 NO Maximum Displacement 0.387279 0.001800 NO RMS Displacement 0.052505 0.001200 NO Predicted change in Energy=-1.403274D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260981 -0.922064 -0.778374 2 6 0 -1.473254 0.084730 -1.440825 3 6 0 -1.473254 0.084730 1.440825 4 6 0 -2.260981 -0.922064 0.778374 5 6 0 -1.468535 1.421188 -0.821588 6 1 0 -0.675087 2.100678 -1.184337 7 1 0 -2.435341 1.794131 -1.220611 8 6 0 -1.468535 1.421188 0.821588 9 1 0 -0.675087 2.100678 1.184337 10 1 0 -2.435341 1.794131 1.220611 11 1 0 -1.615834 0.131131 2.446220 12 1 0 -1.615834 0.131131 -2.446220 13 6 0 0.518501 -0.464125 0.684708 14 6 0 0.518501 -0.464125 -0.684708 15 6 0 1.843879 -0.079115 1.179688 16 6 0 1.843879 -0.079115 -1.179688 17 8 0 2.660151 -0.053162 0.000000 18 8 0 2.264203 -0.107851 2.285333 19 8 0 2.264203 -0.107851 -2.285333 20 1 0 0.171108 -1.433754 0.971735 21 1 0 0.171108 -1.433754 -0.971735 22 1 0 -2.823365 -1.649035 -1.341458 23 1 0 -2.823365 -1.649035 1.341458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439787 0.000000 3 C 2.561053 2.881650 0.000000 4 C 1.556749 2.561053 1.439787 0.000000 5 C 2.473999 1.472956 2.627671 2.945960 0.000000 6 H 3.437562 2.183324 3.404790 3.937546 1.105827 7 H 2.757479 1.973869 3.306192 3.376989 1.110414 8 C 2.945960 2.627671 1.472956 2.473999 1.643176 9 H 3.937546 3.404790 2.183324 3.437562 2.261637 10 H 3.376989 3.306192 1.973869 2.757479 2.290060 11 H 3.453034 3.889936 1.016514 2.075366 3.516321 12 H 2.075366 1.016514 3.889936 3.453034 2.079753 13 C 3.174246 2.964156 2.200010 2.818510 3.125963 14 C 2.818510 2.200010 2.964156 3.174246 2.742527 15 C 4.625413 4.230521 3.331428 4.209690 4.150675 16 C 4.209690 3.331428 4.230521 4.625413 3.653934 17 O 5.057510 4.379501 4.379501 5.057510 4.460355 18 O 5.525083 5.281091 3.836517 4.838508 5.091586 19 O 4.838508 3.836517 5.281091 5.525083 4.291135 20 H 3.039699 3.290922 2.286868 2.492845 3.749018 21 H 2.492845 2.286868 3.290922 3.039699 3.295705 22 H 1.077880 2.199685 3.545397 2.310509 3.395895 23 H 2.310509 3.545397 2.199685 1.077880 3.992569 6 7 8 9 10 6 H 0.000000 7 H 1.787116 0.000000 8 C 2.261637 2.290060 0.000000 9 H 2.368673 2.996037 1.105827 0.000000 10 H 2.996037 2.441222 1.110414 1.787116 0.000000 11 H 4.236161 4.108869 2.079753 2.521204 2.222448 12 H 2.521204 2.222448 3.516321 4.236161 4.108869 13 C 3.390603 4.177935 2.742527 2.872715 3.756606 14 C 2.872715 3.756606 3.125963 3.390603 4.177935 15 C 4.084764 5.251877 3.653934 3.331172 4.671450 16 C 3.331172 4.671450 4.150675 4.084764 5.251877 17 O 4.143126 5.555756 4.460355 4.143126 5.555756 18 O 5.055258 6.163999 4.291135 3.837866 5.180432 19 O 3.837866 5.180432 5.091586 5.055258 6.163999 20 H 4.225743 4.692462 3.295705 3.640530 4.156292 21 H 3.640530 4.156292 3.749018 4.225743 4.692462 22 H 4.324365 3.467068 3.992569 5.005506 4.309310 23 H 5.005506 4.309310 3.395895 4.324365 3.467068 11 12 13 14 15 11 H 0.000000 12 H 4.892440 0.000000 13 C 2.830660 3.835677 0.000000 14 C 3.835677 2.830660 1.369415 0.000000 15 C 3.690247 5.016077 1.466242 2.319662 0.000000 16 C 5.016077 3.690247 2.319662 1.466242 2.359376 17 O 4.929706 4.929706 2.285691 2.285691 1.434795 18 O 3.890717 6.123675 2.395080 3.463459 1.183194 19 O 6.123675 3.890717 3.463459 2.395080 3.490540 20 H 2.795735 4.162264 1.069227 1.950555 2.162511 21 H 4.162264 2.795735 1.950555 1.069227 3.043325 22 H 4.355873 2.418186 4.083800 3.606023 5.532088 23 H 2.418186 4.355873 3.606023 4.083800 4.926864 16 17 18 19 20 16 C 0.000000 17 O 1.434795 0.000000 18 O 3.490540 2.320025 0.000000 19 O 1.183194 2.320025 4.570667 0.000000 20 H 3.043325 3.007597 2.804390 4.092378 0.000000 21 H 2.162511 3.007597 4.092378 2.804390 1.943470 22 H 4.926864 5.866453 6.435232 5.399027 3.789997 23 H 5.532088 5.866453 5.399027 6.435232 3.024882 21 22 23 21 H 0.000000 22 H 3.024882 0.000000 23 H 3.789997 2.682916 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049520 -2.300118 0.778374 2 6 0 -0.001861 -1.567617 1.440825 3 6 0 -0.001861 -1.567617 -1.440825 4 6 0 -1.049520 -2.300118 -0.778374 5 6 0 1.332921 -1.634704 0.821588 6 1 0 2.054057 -0.878907 1.184337 7 1 0 1.653385 -2.620150 1.220611 8 6 0 1.332921 -1.634704 -0.821588 9 1 0 2.054057 -0.878907 -1.184337 10 1 0 1.653385 -2.620150 -1.220611 11 1 0 0.036814 -1.712484 -2.446220 12 1 0 0.036814 -1.712484 2.446220 13 6 0 -0.442918 0.450748 -0.684708 14 6 0 -0.442918 0.450748 0.684708 15 6 0 0.012739 1.753528 -1.179688 16 6 0 0.012739 1.753528 1.179688 17 8 0 0.082508 2.567227 0.000000 18 8 0 0.006626 2.174788 -2.285333 19 8 0 0.006626 2.174788 2.285333 20 1 0 -1.429811 0.155949 -0.971735 21 1 0 -1.429811 0.155949 0.971735 22 1 0 -1.805655 -2.822634 1.341458 23 1 0 -1.805655 -2.822634 -1.341458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198327 0.7017905 0.5392130 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.4550564401 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274987349. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.553923164 A.U. after 16 cycles Convg = 0.8235D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012284778 0.025499284 0.087292736 2 6 -0.004599428 -0.033766723 0.078385025 3 6 -0.004599428 -0.033766723 -0.078385025 4 6 0.012284778 0.025499284 -0.087292736 5 6 -0.013891375 0.030694644 0.034605427 6 1 -0.005157251 -0.007595219 0.000281986 7 1 0.006110956 0.013059887 0.011968435 8 6 -0.013891375 0.030694644 -0.034605427 9 1 -0.005157251 -0.007595219 -0.000281986 10 1 0.006110956 0.013059887 -0.011968435 11 1 0.008516165 -0.004967978 0.063501535 12 1 0.008516165 -0.004967978 -0.063501535 13 6 -0.030216144 -0.017058512 0.036470065 14 6 -0.030216144 -0.017058512 -0.036470065 15 6 -0.005959397 -0.021165147 -0.032204722 16 6 -0.005959397 -0.021165147 0.032204722 17 8 0.008534372 0.029631132 0.000000000 18 8 0.018771728 0.011445835 0.019672733 19 8 0.018771728 0.011445835 -0.019672733 20 1 0.008925336 -0.002996209 0.027931996 21 1 0.008925336 -0.002996209 -0.027931996 22 1 0.000947445 -0.007965428 -0.000103933 23 1 0.000947445 -0.007965428 0.000103933 ------------------------------------------------------------------- Cartesian Forces: Max 0.087292736 RMS 0.028971874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.068838403 RMS 0.008997322 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01257 -0.00120 0.00070 0.00255 0.00259 Eigenvalues --- 0.00445 0.00550 0.00570 0.00591 0.00714 Eigenvalues --- 0.00836 0.01031 0.01136 0.01226 0.01429 Eigenvalues --- 0.01727 0.01733 0.01887 0.02081 0.02227 Eigenvalues --- 0.02239 0.02326 0.02715 0.02923 0.02930 Eigenvalues --- 0.02968 0.03295 0.03393 0.03644 0.04304 Eigenvalues --- 0.04544 0.05116 0.05368 0.06163 0.07454 Eigenvalues --- 0.08385 0.09074 0.09951 0.10115 0.12086 Eigenvalues --- 0.14023 0.14153 0.17660 0.18286 0.23930 Eigenvalues --- 0.24531 0.25669 0.28361 0.28543 0.28666 Eigenvalues --- 0.29338 0.29505 0.31342 0.31382 0.33223 Eigenvalues --- 0.38833 0.40051 0.40277 0.45396 0.51944 Eigenvalues --- 0.577871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04354881D-01 EMin=-1.25692237D-02 Quartic linear search produced a step of 0.11906. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.04151183 RMS(Int)= 0.00818653 Iteration 2 RMS(Cart)= 0.00687222 RMS(Int)= 0.00231683 Iteration 3 RMS(Cart)= 0.00007140 RMS(Int)= 0.00231537 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00231537 Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00011535 Iteration 2 RMS(Cart)= 0.00003557 RMS(Int)= 0.00012665 Iteration 3 RMS(Cart)= 0.00002530 RMS(Int)= 0.00014597 Iteration 4 RMS(Cart)= 0.00001800 RMS(Int)= 0.00016349 Iteration 5 RMS(Cart)= 0.00001281 RMS(Int)= 0.00017728 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00018762 Iteration 7 RMS(Cart)= 0.00000650 RMS(Int)= 0.00019519 Iteration 8 RMS(Cart)= 0.00000463 RMS(Int)= 0.00020067 Iteration 9 RMS(Cart)= 0.00000330 RMS(Int)= 0.00020462 Iteration 10 RMS(Cart)= 0.00000236 RMS(Int)= 0.00020746 Iteration 11 RMS(Cart)= 0.00000168 RMS(Int)= 0.00020948 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00021093 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00021196 ClnCor: largest displacement from symmetrization is 2.08D-01 for atom 21. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72080 -0.00577 -0.00253 -0.00835 -0.00717 2.71364 R2 2.94183 -0.06884 -0.01898 -0.27107 -0.29063 2.65120 R3 5.32621 -0.00845 0.00146 -0.03134 -0.03163 5.29458 R4 4.71079 0.00107 0.00064 0.03803 0.03956 4.75035 R5 2.03690 0.00493 0.00118 0.01175 0.01293 2.04983 R6 2.78348 0.01841 0.00296 0.04895 0.05128 2.83476 R7 1.92093 0.04986 0.00616 0.08063 0.08960 2.01054 R8 4.15742 -0.01179 0.00232 0.00000 0.00001 4.15743 R9 4.32156 -0.00635 -0.00398 0.05644 0.05237 4.37392 R10 2.72080 -0.00546 -0.00253 -0.00518 -0.00949 2.71132 R11 2.78348 0.01856 0.00296 0.04713 0.05156 2.83505 R12 1.92093 0.04980 0.00616 0.08162 0.08862 2.00955 R13 4.15742 -0.01186 0.00232 0.00000 -0.00001 4.15740 R14 4.32156 -0.00621 -0.00398 0.00179 -0.00046 4.32110 R15 5.32621 -0.00855 0.00146 -0.00247 -0.00372 5.32249 R16 4.71079 0.00138 0.00064 0.07516 0.07773 4.78852 R17 2.03690 0.00493 0.00118 0.01106 0.01224 2.04914 R18 2.08971 -0.00846 -0.00210 -0.02132 -0.02342 2.06629 R19 2.09838 -0.00524 -0.00141 -0.01477 -0.01618 2.08220 R20 3.10515 -0.04680 -0.01204 -0.19130 -0.20411 2.90104 R21 5.18262 0.01357 0.00688 0.07679 0.08595 5.26858 R22 2.08971 -0.00846 -0.00210 -0.02196 -0.02406 2.06565 R23 2.09838 -0.00524 -0.00141 -0.01386 -0.01527 2.08311 R24 5.18262 0.01355 0.00688 0.04186 0.04572 5.22834 R25 5.34917 0.00912 0.00515 -0.00551 -0.00281 5.34637 R26 5.34917 0.00910 0.00515 -0.00674 -0.00524 5.34393 R27 2.58782 0.01636 0.01403 0.03777 0.05833 2.64615 R28 2.77080 0.01180 0.00150 -0.00975 -0.00906 2.76173 R29 2.02055 0.00557 -0.00040 0.00748 0.00907 2.02962 R30 2.77080 0.01178 0.00150 -0.00848 -0.00347 2.76732 R31 2.02055 0.00521 -0.00040 0.00750 0.00591 2.02646 R32 2.71137 0.00452 -0.00546 0.02656 0.01514 2.72651 R33 2.23591 0.02477 -0.03702 0.06221 0.02519 2.26110 R34 2.71137 0.00453 -0.00546 -0.03167 -0.03851 2.67286 R35 2.23591 0.02477 -0.03702 0.08869 0.05167 2.28758 A1 2.04891 0.00386 0.00261 0.01603 0.01939 2.06829 A2 2.11381 0.00088 -0.00171 -0.01772 -0.01866 2.09515 A3 1.53756 0.00789 0.00312 0.02338 0.02781 1.56537 A4 1.64844 0.01100 0.00497 0.03077 0.03694 1.68538 A5 2.12046 -0.00474 -0.00090 0.00169 -0.00073 2.11973 A6 2.26720 -0.00407 -0.00259 -0.03223 -0.03578 2.23142 A7 1.90718 -0.00713 -0.00307 -0.03900 -0.04291 1.86427 A8 2.02950 0.00088 -0.00225 0.00723 0.00432 2.03382 A9 1.99352 0.00554 -0.00072 0.02220 0.02170 2.01522 A10 1.95502 -0.00305 0.00220 0.00400 0.00526 1.96028 A11 2.11056 0.00913 0.00196 0.02349 0.02664 2.13720 A12 1.91139 -0.01417 -0.00368 -0.05705 -0.06064 1.85075 A13 2.02950 0.00061 -0.00225 0.00975 0.00826 2.03776 A14 1.99352 0.00576 -0.00072 0.02445 0.02216 2.01569 A15 1.95502 -0.00301 0.00220 0.00029 0.00181 1.95683 A16 2.11056 0.00921 0.00196 0.02242 0.02080 2.13136 A17 1.91139 -0.01425 -0.00368 -0.08222 -0.08388 1.82751 A18 2.04891 0.00412 0.00261 0.01658 0.01805 2.06695 A19 1.53756 0.00801 0.00312 0.03443 0.03720 1.57475 A20 1.64844 0.01126 0.00497 0.07225 0.07550 1.72394 A21 2.12046 -0.00486 -0.00090 -0.00503 -0.00422 2.11624 A22 2.11381 0.00074 -0.00171 -0.01143 -0.01397 2.09984 A23 2.26720 -0.00407 -0.00259 -0.01652 -0.01911 2.24809 A24 1.90718 -0.00726 -0.00307 -0.03093 -0.03262 1.87456 A25 2.00635 0.00018 -0.00004 -0.00952 -0.00982 1.99653 A26 1.72225 0.01241 0.00230 0.04194 0.04501 1.76726 A27 2.00469 -0.00467 0.00020 -0.00788 -0.00789 1.99679 A28 1.87598 -0.00171 0.00005 -0.00736 -0.00727 1.86871 A29 1.90502 0.00195 -0.00087 0.01486 0.01481 1.91983 A30 1.48962 -0.00105 -0.00185 -0.01015 -0.01146 1.47817 A31 1.93836 -0.00795 -0.00146 -0.03332 -0.03594 1.90242 A32 2.64591 0.00417 0.00091 0.01855 0.01885 2.66476 A33 1.52087 0.00624 0.00261 0.02718 0.03077 1.55164 A34 2.00469 -0.00463 0.00020 -0.01097 -0.01057 1.99411 A35 2.00635 0.00015 -0.00004 -0.00675 -0.00755 1.99880 A36 1.72225 0.01242 0.00230 0.04248 0.04500 1.76725 A37 1.90502 0.00194 -0.00087 0.01394 0.01356 1.91858 A38 1.93836 -0.00794 -0.00146 -0.03099 -0.03283 1.90553 A39 1.52087 0.00623 0.00261 0.01822 0.02004 1.54091 A40 1.87598 -0.00174 0.00005 -0.00864 -0.00833 1.86766 A41 1.48962 -0.00102 -0.00185 -0.01465 -0.01617 1.47346 A42 2.64591 0.00417 0.00091 0.02955 0.03084 2.67675 A43 1.92164 -0.00802 -0.00312 -0.03081 -0.03290 1.88874 A44 2.26118 0.01011 0.01275 0.01214 0.02119 2.28236 A45 0.92171 0.00222 -0.00137 0.00714 0.00645 0.92816 A46 0.75236 0.00813 -0.00016 0.01838 0.01826 0.77061 A47 1.60404 -0.00798 -0.00312 -0.04634 -0.04822 1.55582 A48 2.74623 0.01086 0.01050 0.04269 0.04381 2.79004 A49 0.76423 0.00861 0.00116 0.01887 0.02061 0.78483 A50 1.62073 -0.00622 -0.00261 -0.00384 -0.00472 1.61601 A51 2.04605 0.00293 0.01309 -0.04966 -0.03635 2.00970 A52 1.95477 0.00512 -0.00281 0.02053 0.01685 1.97162 A53 2.24247 0.00225 -0.00213 -0.00722 -0.00872 2.23375 A54 2.00014 0.00193 0.01124 0.01068 0.01929 2.01943 A55 1.34762 -0.00229 -0.00495 -0.03217 -0.03702 1.31060 A56 1.91515 -0.00291 -0.00413 -0.01502 -0.01514 1.90001 A57 1.84257 0.00442 0.00358 0.04017 0.04210 1.88467 A58 2.02772 -0.00401 -0.00715 0.01294 0.00242 2.03013 A59 0.92171 0.00220 -0.00137 0.00588 0.00458 0.92628 A60 0.75236 0.00803 -0.00016 0.01930 0.02099 0.77335 A61 1.60404 -0.00792 -0.00312 -0.01147 -0.01772 1.58631 A62 2.74623 0.01075 0.01050 -0.02983 -0.02513 2.72110 A63 1.92164 -0.00811 -0.00312 -0.02971 -0.03611 1.88553 A64 2.26118 0.01013 0.01275 -0.06615 -0.05415 2.20703 A65 0.76423 0.00858 0.00116 0.01771 0.01886 0.78308 A66 1.62073 -0.00624 -0.00261 -0.04156 -0.04688 1.57384 A67 2.04605 0.00293 0.01309 -0.10524 -0.09318 1.95287 A68 1.95477 0.00500 -0.00281 0.03359 0.03102 1.98579 A69 2.24247 0.00218 -0.00213 -0.00638 -0.01119 2.23128 A70 2.00014 0.00193 0.01124 -0.06515 -0.05207 1.94806 A71 1.34762 -0.00224 -0.00495 0.01250 0.00769 1.35531 A72 1.91515 -0.00286 -0.00413 0.00391 -0.01004 1.90510 A73 1.84257 0.00413 0.00358 0.05220 0.05731 1.89988 A74 2.02772 -0.00373 -0.00715 0.05373 0.04965 2.07737 A75 1.81465 0.00313 0.00396 0.00418 0.00779 1.82244 A76 2.25260 0.01457 0.00583 0.05334 0.05886 2.31146 A77 2.17323 -0.01450 -0.00955 -0.03633 -0.04786 2.12537 A78 1.81465 0.00310 0.00396 0.00324 0.01133 1.82598 A79 2.25260 0.01458 0.00583 0.04033 0.04259 2.29520 A80 2.17323 -0.01450 -0.00955 -0.01907 -0.03392 2.13931 A81 1.93053 0.00118 0.00172 0.00443 0.00646 1.93699 D1 -0.66971 -0.00169 0.00089 0.00962 0.01033 -0.65937 D2 -2.98903 -0.00397 0.00070 -0.02858 -0.02750 -3.01653 D3 2.47736 -0.00159 0.00099 0.00974 0.01087 2.48823 D4 0.15803 -0.00387 0.00079 -0.02846 -0.02696 0.13107 D5 0.00000 -0.00004 0.00000 0.01697 0.01801 0.01801 D6 -0.74358 -0.00137 -0.00118 -0.00109 -0.00158 -0.74516 D7 -1.11424 -0.00268 -0.00046 0.00589 0.00690 -1.10734 D8 -3.13610 0.00006 0.00010 -0.00593 -0.00621 3.14087 D9 0.74358 0.00133 0.00118 0.03816 0.04111 0.78469 D10 0.00000 0.00000 0.00000 0.02010 0.02151 0.02151 D11 -0.37066 -0.00131 0.00073 0.02708 0.02999 -0.34066 D12 -2.39252 0.00143 0.00128 0.01527 0.01688 -2.37564 D13 1.11424 0.00258 0.00046 0.04214 0.04413 1.15837 D14 0.37066 0.00124 -0.00073 0.02408 0.02454 0.39519 D15 0.00000 -0.00006 0.00000 0.03106 0.03302 0.03302 D16 -2.02186 0.00267 0.00055 0.01925 0.01991 -2.00196 D17 3.13610 -0.00012 -0.00010 0.01678 0.01741 -3.12968 D18 2.39252 -0.00146 -0.00128 -0.00128 -0.00219 2.39033 D19 2.02186 -0.00277 -0.00055 0.00570 0.00629 2.02816 D20 0.00000 -0.00003 0.00000 -0.00611 -0.00682 -0.00682 D21 -1.60826 0.00183 0.00096 0.00208 0.00203 -1.60623 D22 -2.63751 -0.00721 -0.00188 -0.01486 -0.01671 -2.65422 D23 0.00000 0.00000 0.00000 -0.04138 -0.04328 -0.04328 D24 -2.84614 0.00423 -0.01557 0.25967 0.23740 -2.60875 D25 2.39188 0.00307 0.00064 -0.00371 -0.00202 2.38986 D26 1.36264 -0.00597 -0.00219 -0.02064 -0.02077 1.34187 D27 -2.28304 0.00124 -0.00031 -0.04716 -0.04734 -2.33038 D28 1.15400 0.00547 -0.01588 0.25389 0.23335 1.38735 D29 2.88523 -0.00298 -0.00293 -0.02697 -0.03047 2.85476 D30 -1.40879 0.00225 -0.00157 -0.01490 -0.01664 -1.42543 D31 0.65283 -0.00156 -0.00182 -0.03207 -0.03524 0.61759 D32 -1.06124 0.00309 -0.00397 0.01862 0.01369 -1.04755 D33 0.92793 0.00833 -0.00261 0.03070 0.02753 0.95545 D34 2.98954 0.00452 -0.00286 0.01352 0.00893 2.99847 D35 1.23338 -0.01309 -0.00517 -0.04187 -0.04780 1.18558 D36 -3.06063 -0.00785 -0.00381 -0.02980 -0.03397 -3.09460 D37 -0.99902 -0.01166 -0.00406 -0.04697 -0.05257 -1.05159 D38 2.31815 -0.00670 -0.00444 -0.02628 -0.03179 2.28636 D39 0.66971 0.00164 -0.00089 -0.02784 -0.03022 0.63949 D40 -2.47736 0.00153 -0.00099 -0.00501 -0.00620 -2.48356 D41 2.98903 0.00392 -0.00070 0.00977 0.00720 2.99622 D42 -0.15803 0.00381 -0.00079 0.03259 0.03122 -0.12682 D43 -0.65283 0.00168 0.00182 0.02370 0.02454 -0.62828 D44 -2.88523 0.00311 0.00293 0.02025 0.02196 -2.86326 D45 1.40879 -0.00210 0.00157 0.00832 0.00841 1.41720 D46 -2.98954 -0.00448 0.00286 -0.02393 -0.02077 -3.01031 D47 1.06124 -0.00305 0.00397 -0.02738 -0.02335 1.03789 D48 -0.92793 -0.00826 0.00261 -0.03931 -0.03690 -0.96483 D49 0.99902 0.01169 0.00406 0.08182 0.08590 1.08492 D50 -1.23338 0.01311 0.00517 0.07837 0.08332 -1.15006 D51 3.06063 0.00791 0.00381 0.06644 0.06977 3.13040 D52 1.60826 -0.00174 -0.00096 -0.01103 -0.01279 1.59547 D53 2.63751 0.00730 0.00188 0.00686 0.00785 2.64536 D54 0.00000 0.00000 0.00000 -0.04138 -0.04306 -0.04306 D55 2.84614 -0.00427 0.01557 -0.21298 -0.20295 2.64320 D56 -2.39188 -0.00303 -0.00064 0.00742 0.00775 -2.38414 D57 -1.36264 0.00601 0.00219 0.02531 0.02838 -1.33425 D58 2.28304 -0.00129 0.00031 -0.02293 -0.02252 2.26052 D59 -1.15400 -0.00556 0.01588 -0.19453 -0.18241 -1.33641 D60 0.77649 0.00467 0.00503 0.07483 0.07625 0.85274 D61 0.00000 0.00004 0.00000 0.01071 0.01084 0.01084 D62 2.28251 -0.00196 -0.00067 0.00457 0.00351 2.28602 D63 -1.93542 -0.00766 -0.00206 -0.01599 -0.01798 -1.95341 D64 0.81519 -0.00291 0.00027 0.01488 0.01454 0.82974 D65 -2.28251 0.00201 0.00067 0.01723 0.01791 -2.26460 D66 0.00000 0.00002 0.00000 0.01109 0.01057 0.01057 D67 2.06525 -0.00568 -0.00139 -0.00948 -0.01092 2.05433 D68 -1.46732 -0.00093 0.00094 0.02140 0.02161 -1.44571 D69 1.93542 0.00768 0.00206 0.03705 0.03923 1.97465 D70 -2.06525 0.00569 0.00139 0.03091 0.03189 -2.03336 D71 0.00000 -0.00001 0.00000 0.01035 0.01040 0.01040 D72 2.75062 0.00473 0.00233 0.04122 0.04293 2.79354 D73 -0.81519 0.00294 -0.00027 0.01479 0.01577 -0.79943 D74 1.46732 0.00094 -0.00094 0.00866 0.00843 1.47575 D75 -2.75062 -0.00476 -0.00233 -0.01191 -0.01306 -2.76368 D76 0.00000 -0.00001 0.00000 0.01897 0.01946 0.01946 D77 -2.79763 -0.00369 -0.00298 -0.00762 -0.01273 -2.81036 D78 -1.78874 0.00435 -0.00242 0.01197 0.00957 -1.77917 D79 1.91091 0.00142 -0.00097 -0.02502 -0.02600 1.88491 D80 -0.07779 0.00756 0.00150 0.02458 0.02917 -0.04862 D81 -2.48621 0.00410 0.00123 0.01995 0.02111 -2.46510 D82 -0.72234 -0.00592 -0.00580 -0.02830 -0.03644 -0.75879 D83 0.28655 0.00211 -0.00524 -0.00871 -0.01415 0.27240 D84 -2.29699 -0.00082 -0.00379 -0.04570 -0.04971 -2.34670 D85 1.99749 0.00533 -0.00132 0.00389 0.00546 2.00295 D86 -0.41092 0.00187 -0.00159 -0.00074 -0.00261 -0.41353 D87 1.57465 -0.00509 -0.00201 -0.02058 -0.02518 1.54947 D88 2.58354 0.00295 -0.00145 -0.00100 -0.00289 2.58065 D89 0.00000 0.00002 0.00000 -0.03798 -0.03845 -0.03845 D90 -1.98870 0.00616 0.00247 0.01161 0.01672 -1.97199 D91 1.88607 0.00270 0.00220 0.00698 0.00865 1.89472 D92 -1.57465 0.00522 0.00201 0.01698 0.01768 -1.55697 D93 -2.58354 -0.00296 0.00145 -0.00003 0.00115 -2.58239 D94 0.00000 0.00002 0.00000 -0.03798 -0.03879 -0.03879 D95 1.98870 -0.00617 -0.00247 -0.07172 -0.06825 1.92045 D96 -1.88607 -0.00302 -0.00220 -0.08403 -0.08627 -1.97234 D97 2.79763 0.00383 0.00298 0.00364 0.00502 2.80264 D98 1.78874 -0.00435 0.00242 -0.01337 -0.01151 1.77722 D99 -1.91091 -0.00137 0.00097 -0.05132 -0.05146 -1.96237 D100 0.07779 -0.00756 -0.00150 -0.08505 -0.08092 -0.00312 D101 2.48621 -0.00441 -0.00123 -0.09737 -0.09893 2.38727 D102 0.72234 0.00606 0.00580 0.02637 0.03047 0.75282 D103 -0.28655 -0.00212 0.00524 0.00936 0.01394 -0.27260 D104 2.29699 0.00086 0.00379 -0.02860 -0.02600 2.27099 D105 -1.99749 -0.00533 0.00132 -0.06233 -0.05546 -2.05295 D106 0.41092 -0.00218 0.00159 -0.07464 -0.07347 0.33745 D107 -0.43218 0.00127 0.00126 0.03913 0.03898 -0.39320 D108 0.00000 0.00000 0.00000 0.05479 0.05392 0.05392 D109 0.49025 0.00316 -0.00028 0.04443 0.04280 0.53305 D110 0.00309 -0.00001 -0.00125 0.06872 0.06787 0.07096 D111 2.58999 0.00282 0.01185 -0.08830 -0.07925 2.51074 D112 -1.49566 -0.00080 0.00283 0.01336 0.01664 -1.47902 D113 0.00000 0.00000 0.00000 0.02285 0.02156 0.02156 D114 0.43218 -0.00128 -0.00126 0.03852 0.03650 0.46868 D115 0.92243 0.00188 -0.00154 0.02815 0.02538 0.94781 D116 0.43527 -0.00129 -0.00251 0.05244 0.05045 0.48572 D117 3.02217 0.00155 0.01060 -0.10458 -0.09668 2.92550 D118 -1.06348 -0.00207 0.00157 -0.00291 -0.00078 -1.06426 D119 -0.92243 -0.00190 0.00154 0.01746 0.01752 -0.90490 D120 -0.49025 -0.00317 0.00028 0.03312 0.03246 -0.45778 D121 0.00000 -0.00001 0.00000 0.02276 0.02135 0.02135 D122 -0.48715 -0.00318 -0.00097 0.04704 0.04641 -0.44074 D123 2.09975 -0.00035 0.01213 -0.10997 -0.10071 1.99904 D124 -1.98591 -0.00397 0.00311 -0.00831 -0.00482 -1.99072 D125 -0.43527 0.00128 0.00251 0.05706 0.05952 -0.37575 D126 -0.00309 0.00000 0.00125 0.07272 0.07446 0.07137 D127 0.48715 0.00317 0.00097 0.06236 0.06334 0.55050 D128 0.00000 -0.00001 0.00000 0.08664 0.08841 0.08841 D129 2.58690 0.00283 0.01310 -0.07037 -0.05871 2.52819 D130 -1.49875 -0.00079 0.00408 0.03129 0.03718 -1.46157 D131 -3.02217 -0.00157 -0.01060 0.07759 0.06286 -2.95931 D132 -2.58999 -0.00284 -0.01185 0.09325 0.07780 -2.51219 D133 -2.09975 0.00032 -0.01213 0.08289 0.06668 -2.03306 D134 -2.58690 -0.00285 -0.01310 0.10717 0.09175 -2.49515 D135 0.00000 -0.00002 0.00000 -0.04984 -0.05537 -0.05537 D136 2.19753 -0.00363 -0.00903 0.05182 0.04052 2.23805 D137 1.06348 0.00224 -0.00157 0.04496 0.04174 1.10522 D138 1.49566 0.00097 -0.00283 0.06062 0.05668 1.55234 D139 1.98591 0.00413 -0.00311 0.05025 0.04556 2.03147 D140 1.49875 0.00096 -0.00408 0.07454 0.07063 1.56938 D141 -2.19753 0.00379 0.00903 -0.08248 -0.07650 -2.27403 D142 0.00000 0.00017 0.00000 0.01919 0.01940 0.01940 D143 -2.59547 0.00904 -0.00299 0.11219 0.10900 -2.48648 D144 0.85061 0.00128 -0.00185 0.04805 0.04270 0.89331 D145 -2.97345 0.00782 -0.01455 0.22474 0.21892 -2.75453 D146 0.47264 0.00006 -0.01341 0.16060 0.15262 0.62526 D147 -1.96364 0.01150 0.00172 0.08155 0.08184 -1.88179 D148 1.48245 0.00375 0.00286 0.01741 0.01554 1.49799 D149 -2.81714 0.00071 -0.00402 0.06497 0.06094 -2.75620 D150 0.62894 -0.00704 -0.00288 0.00082 -0.00536 0.62358 D151 -0.14616 0.00351 0.00283 0.04270 0.04996 -0.09620 D152 -2.98326 -0.00425 0.00397 -0.02144 -0.01634 -2.99960 D153 1.94143 0.00429 -0.00114 0.09279 0.09529 2.03672 D154 -0.89567 -0.00346 0.00000 0.02864 0.02899 -0.86668 D155 2.97345 -0.00774 0.01455 -0.28314 -0.25961 2.71384 D156 -0.47264 -0.00003 0.01341 -0.20373 -0.18454 -0.65718 D157 2.59547 -0.00908 0.00299 -0.11755 -0.11166 2.48382 D158 -0.85061 -0.00136 0.00185 -0.03814 -0.03660 -0.88721 D159 1.96364 -0.01148 -0.00172 -0.06229 -0.06244 1.90120 D160 -1.48245 -0.00376 -0.00286 0.01712 0.01262 -1.46983 D161 2.81714 -0.00072 0.00402 -0.07734 -0.06914 2.74801 D162 -0.62894 0.00699 0.00288 0.00207 0.00593 -0.62302 D163 0.14616 -0.00348 -0.00283 0.03899 0.04070 0.18686 D164 2.98326 0.00424 -0.00397 0.11840 0.11576 3.09902 D165 -1.94143 -0.00412 0.00114 -0.06966 -0.06612 -2.00756 D166 0.89567 0.00360 0.00000 0.00975 0.00894 0.90460 D167 0.24324 -0.00542 -0.00399 -0.01530 -0.02181 0.22143 D168 3.09842 0.00826 -0.00155 0.06492 0.05832 -3.12645 D169 -0.24324 0.00542 0.00399 -0.01162 -0.01008 -0.25332 D170 -3.09842 -0.00824 0.00155 -0.09954 -0.09298 3.09178 Item Value Threshold Converged? Maximum Force 0.067061 0.000450 NO RMS Force 0.008840 0.000300 NO Maximum Displacement 0.212875 0.001800 NO RMS Displacement 0.043820 0.001200 NO Predicted change in Energy=-7.516693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266868 -0.922024 -0.710473 2 6 0 -1.476240 0.068542 -1.385579 3 6 0 -1.503198 0.061045 1.385649 4 6 0 -2.271416 -0.932863 0.692434 5 6 0 -1.436076 1.432491 -0.762437 6 1 0 -0.624142 2.069955 -1.122994 7 1 0 -2.377868 1.866793 -1.134573 8 6 0 -1.459185 1.429584 0.772550 9 1 0 -0.665153 2.074220 1.158308 10 1 0 -2.415679 1.852378 1.121130 11 1 0 -1.647061 0.098475 2.438616 12 1 0 -1.599399 0.110287 -2.441532 13 6 0 0.513089 -0.509917 0.715873 14 6 0 0.511418 -0.561009 -0.683478 15 6 0 1.830244 -0.069728 1.171022 16 6 0 1.802335 -0.083289 -1.183275 17 8 0 2.621631 0.000281 -0.033344 18 8 0 2.328102 -0.001682 2.256921 19 8 0 2.244849 0.004798 -2.306583 20 1 0 0.175900 -1.461322 1.082839 21 1 0 0.157134 -1.524118 -0.994681 22 1 0 -2.838751 -1.643657 -1.283903 23 1 0 -2.852930 -1.660577 1.247510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435996 0.000000 3 C 2.437897 2.771369 0.000000 4 C 1.402956 2.439929 1.434768 0.000000 5 C 2.497330 1.500091 2.549439 2.899886 0.000000 6 H 3.438119 2.191044 3.331929 3.876365 1.093434 7 H 2.823063 2.027226 3.221381 3.344751 1.101851 8 C 2.895129 2.551518 1.500242 2.499459 1.535164 9 H 3.877539 3.339455 2.192459 3.440882 2.166887 10 H 3.327795 3.216863 2.027675 2.821730 2.164198 11 H 3.367839 3.828125 1.063409 2.121940 3.474313 12 H 2.123146 1.063931 3.828706 3.370684 2.143422 13 C 3.151581 2.950957 2.200002 2.816542 3.123714 14 C 2.801774 2.200015 2.954135 3.126592 2.788011 15 C 4.588329 4.181885 3.342903 4.218728 4.082128 16 C 4.181559 3.288318 4.188884 4.564593 3.600277 17 O 5.020615 4.315756 4.362505 5.033828 4.364377 18 O 5.546729 5.267423 3.929619 4.946745 5.034124 19 O 4.874645 3.833903 5.261520 5.501815 4.239328 20 H 3.077975 3.341128 2.286627 2.533978 3.791789 21 H 2.513778 2.314579 3.306873 3.015592 3.366569 22 H 1.084724 2.190525 3.437473 2.175547 3.420834 23 H 2.173160 3.437773 2.191995 1.084359 3.951510 6 7 8 9 10 6 H 0.000000 7 H 1.765492 0.000000 8 C 2.168054 2.161538 0.000000 9 H 2.281674 2.869446 1.093093 0.000000 10 H 2.879763 2.256066 1.102335 1.764919 0.000000 11 H 4.197400 4.053235 2.140777 2.550863 2.324375 12 H 2.555380 2.323676 3.477144 4.205793 4.048921 13 C 3.366076 4.174989 2.766720 2.874328 3.784489 14 C 2.899077 3.800748 3.156858 3.423583 4.201065 15 C 3.983060 5.174369 3.636903 3.289936 4.660992 16 C 3.244671 4.612948 4.092866 4.028194 5.181576 17 O 4.000742 5.448997 4.398345 4.064997 5.489770 18 O 4.942798 6.094225 4.312241 3.804720 5.218335 19 O 3.727851 5.119585 5.023042 4.975549 6.073162 20 H 4.239774 4.744997 3.335734 3.634986 4.206942 21 H 3.680247 4.236046 3.802624 4.273119 4.743074 22 H 4.326812 3.543723 3.946772 4.950912 4.264438 23 H 4.950117 4.282797 3.423040 4.329322 3.542317 11 12 13 14 15 11 H 0.000000 12 H 4.880395 0.000000 13 C 2.829176 3.849217 0.000000 14 C 3.852457 2.827886 1.400284 0.000000 15 C 3.704962 4.984516 1.461446 2.328052 0.000000 16 C 5.004944 3.632145 2.334722 1.464404 2.354501 17 O 4.933758 4.860922 2.295120 2.278315 1.442807 18 O 3.980574 6.124807 2.434625 3.501304 1.196523 19 O 6.137806 3.848062 3.521245 2.441187 3.503026 20 H 2.755774 4.247686 1.074026 2.010724 2.163600 21 H 4.204219 2.801797 2.020224 1.072354 3.099163 22 H 4.279287 2.439758 4.064395 3.571593 5.504855 23 H 2.442768 4.279758 3.596768 4.031948 4.946592 16 17 18 19 20 16 C 0.000000 17 O 1.414415 0.000000 18 O 3.481097 2.308999 0.000000 19 O 1.210537 2.304258 4.564268 0.000000 20 H 3.111195 3.060024 2.853241 4.232994 0.000000 21 H 2.195049 3.053147 4.195691 2.901245 2.078553 22 H 4.897403 5.837997 6.475329 5.441165 3.837035 23 H 5.483434 5.862581 5.532986 6.433693 3.039841 21 22 23 21 H 0.000000 22 H 3.012187 0.000000 23 H 3.755866 2.531509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322530 0.708360 -1.012453 2 6 0 -1.564666 1.381389 0.004777 3 6 0 -1.593738 -1.389800 -0.007501 4 6 0 -2.327920 -0.694526 -1.025406 5 6 0 -1.570370 0.756338 1.368431 6 1 0 -0.779752 1.115284 2.033021 7 1 0 -2.525750 1.128729 1.771730 8 6 0 -1.594687 -0.778622 1.362604 9 1 0 -0.822840 -1.165983 2.032719 10 1 0 -2.564998 -1.126918 1.752901 11 1 0 -1.739670 -2.442687 0.023652 12 1 0 -1.688237 2.437395 0.043889 13 6 0 0.440978 -0.721065 -0.510227 14 6 0 0.442206 0.678356 -0.559383 15 6 0 1.742391 -1.178009 -0.027166 16 6 0 1.716969 1.176328 -0.038343 17 8 0 2.532049 0.025543 0.070784 18 8 0 2.236781 -2.264450 0.055857 19 8 0 2.157276 2.299114 0.065971 20 1 0 0.135266 -1.086418 -1.472823 21 1 0 0.120380 0.991202 -1.533292 22 1 0 -2.869632 1.283299 -1.751880 23 1 0 -2.885413 -1.248075 -1.772814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375134 0.7008824 0.5462870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.2399057086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.611162625 A.U. after 17 cycles Convg = 0.7013D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003338831 0.014307892 0.016798608 2 6 0.008569695 -0.011246821 0.029766708 3 6 0.007515737 -0.008192262 -0.029508400 4 6 0.001774671 0.015282294 -0.017248127 5 6 -0.014346294 0.012523756 -0.002774937 6 1 0.000394704 -0.003954355 -0.005109919 7 1 0.003350252 0.009062495 0.002370771 8 6 -0.015328904 0.012124353 0.002135386 9 1 0.000213102 -0.004064439 0.005302342 10 1 0.003111225 0.008872095 -0.002566758 11 1 0.011036117 -0.006208562 0.020705931 12 1 0.010876460 -0.005767293 -0.019921783 13 6 -0.036152273 -0.021119253 0.021485185 14 6 -0.040424259 -0.011522112 -0.021015497 15 6 0.014093934 -0.011129620 -0.013086443 16 6 0.018751691 -0.014139852 -0.008247714 17 8 0.001537966 0.025866213 0.003716284 18 8 0.000504307 0.007095877 -0.001974809 19 8 -0.005890382 0.005688590 0.018865865 20 1 0.010230277 -0.001450305 0.020546961 21 1 0.010478880 -0.003236145 -0.020850631 22 1 0.003044596 -0.004426623 -0.000186586 23 1 0.003319667 -0.004365921 0.000797562 ------------------------------------------------------------------- Cartesian Forces: Max 0.040424259 RMS 0.013794739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019246414 RMS 0.003736114 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.72D-02 DEPred=-7.52D-02 R= 7.61D-01 SS= 1.41D+00 RLast= 9.75D-01 DXNew= 8.4853D-01 2.9248D+00 Trust test= 7.61D-01 RLast= 9.75D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02228 -0.00131 0.00071 0.00253 0.00260 Eigenvalues --- 0.00454 0.00550 0.00570 0.00596 0.00722 Eigenvalues --- 0.00835 0.01026 0.01121 0.01221 0.01427 Eigenvalues --- 0.01697 0.01760 0.01878 0.02070 0.02220 Eigenvalues --- 0.02324 0.02480 0.02723 0.02854 0.02917 Eigenvalues --- 0.02960 0.03380 0.03633 0.03734 0.04529 Eigenvalues --- 0.04595 0.04979 0.05761 0.06150 0.08069 Eigenvalues --- 0.09008 0.09223 0.09919 0.11986 0.12825 Eigenvalues --- 0.13657 0.15264 0.17630 0.18885 0.23349 Eigenvalues --- 0.23933 0.24972 0.28325 0.28513 0.28516 Eigenvalues --- 0.29292 0.29501 0.30790 0.31381 0.32194 Eigenvalues --- 0.35642 0.40051 0.40155 0.45573 0.52484 Eigenvalues --- 0.602881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.26131331D-02 EMin=-2.22774612D-02 Quartic linear search produced a step of 0.36388. Iteration 1 RMS(Cart)= 0.05451047 RMS(Int)= 0.03230035 Iteration 2 RMS(Cart)= 0.02072174 RMS(Int)= 0.00761578 Iteration 3 RMS(Cart)= 0.00135107 RMS(Int)= 0.00732399 Iteration 4 RMS(Cart)= 0.00005269 RMS(Int)= 0.00732377 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00732377 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00732377 Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00004630 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00005081 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00005856 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00006562 Iteration 5 RMS(Cart)= 0.00000529 RMS(Int)= 0.00007120 Iteration 6 RMS(Cart)= 0.00000378 RMS(Int)= 0.00007541 Iteration 7 RMS(Cart)= 0.00000271 RMS(Int)= 0.00007850 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008075 Iteration 9 RMS(Cart)= 0.00000139 RMS(Int)= 0.00008238 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00008355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71364 0.00016 -0.00261 0.01070 -0.00142 2.71221 R2 2.65120 -0.00599 -0.10575 0.10089 -0.02169 2.62951 R3 5.29458 -0.00697 -0.01151 -0.02170 -0.03937 5.25522 R4 4.75035 0.00002 0.01439 0.12993 0.15038 4.90073 R5 2.04983 0.00144 0.00471 -0.00102 0.00369 2.05352 R6 2.83476 0.00808 0.01866 -0.00322 0.01369 2.84845 R7 2.01054 0.01716 0.03261 -0.00752 0.02940 2.03994 R8 4.15743 -0.00772 0.00000 0.00000 -0.00006 4.15737 R9 4.37392 -0.00261 0.01906 0.07446 0.09774 4.47166 R10 2.71132 0.00069 -0.00345 0.01188 0.00634 2.71766 R11 2.83505 0.00773 0.01876 -0.00439 0.01288 2.84793 R12 2.00955 0.01714 0.03225 -0.00807 0.03120 2.04075 R13 4.15740 -0.00708 0.00000 0.00000 -0.00001 4.15740 R14 4.32110 -0.00199 -0.00017 0.13508 0.13715 4.45825 R15 5.32249 -0.00668 -0.00135 -0.05741 -0.06107 5.26142 R16 4.78852 0.00071 0.02828 0.08163 0.12141 4.90994 R17 2.04914 0.00156 0.00446 0.00018 0.00464 2.05378 R18 2.06629 -0.00033 -0.00852 0.01041 0.00189 2.06818 R19 2.08220 -0.00009 -0.00589 0.00247 -0.00342 2.07877 R20 2.90104 0.00296 -0.07427 0.12793 0.05852 2.95956 R21 5.26858 0.00651 0.03128 0.07643 0.10951 5.37809 R22 2.06565 -0.00037 -0.00876 0.01078 0.00203 2.06767 R23 2.08311 -0.00011 -0.00556 0.00139 -0.00416 2.07895 R24 5.22834 0.00681 0.01664 0.12318 0.14335 5.37169 R25 5.34637 -0.00149 -0.00102 -0.11257 -0.12121 5.22516 R26 5.34393 -0.00202 -0.00191 -0.10706 -0.11466 5.22927 R27 2.64615 0.01140 0.02123 0.00079 0.06023 2.70638 R28 2.76173 0.01137 -0.00330 0.00890 0.01662 2.77835 R29 2.02962 0.00294 0.00330 0.00055 0.00381 2.03343 R30 2.76732 0.01024 -0.00126 0.00400 0.00754 2.77486 R31 2.02646 0.00323 0.00215 0.00524 0.00818 2.03463 R32 2.72651 -0.00104 0.00551 -0.13158 -0.14499 2.58152 R33 2.26110 -0.00118 0.00917 0.07134 0.08051 2.34161 R34 2.67286 0.00335 -0.01401 0.08341 0.04498 2.71784 R35 2.28758 -0.01925 0.01880 -0.15228 -0.13348 2.15410 A1 2.06829 0.00056 0.00705 -0.01453 -0.00295 2.06534 A2 2.09515 -0.00015 -0.00679 -0.01668 -0.02415 2.07100 A3 1.56537 0.00163 0.01012 -0.00165 0.01167 1.57704 A4 1.68538 0.00389 0.01344 0.04044 0.05392 1.73930 A5 2.11973 -0.00042 -0.00027 0.03110 0.02682 2.14655 A6 2.23142 -0.00228 -0.01302 -0.04090 -0.05501 2.17642 A7 1.86427 -0.00424 -0.01561 -0.05689 -0.07091 1.79336 A8 2.03382 0.00054 0.00157 0.02216 0.01717 2.05099 A9 2.01522 0.00142 0.00789 -0.01076 -0.00401 2.01121 A10 1.96028 -0.00063 0.00192 0.03097 0.03536 1.99564 A11 2.13720 0.00560 0.00969 0.04639 0.05137 2.18857 A12 1.85075 -0.00753 -0.02207 -0.12881 -0.14825 1.70250 A13 2.03776 0.00037 0.00300 0.01979 0.01293 2.05069 A14 2.01569 0.00147 0.00806 -0.01502 -0.00505 2.01063 A15 1.95683 -0.00027 0.00066 0.03968 0.04270 1.99952 A16 2.13136 0.00527 0.00757 0.05009 0.05611 2.18746 A17 1.82751 -0.00771 -0.03052 -0.10474 -0.13561 1.69189 A18 2.06695 0.00076 0.00657 -0.01842 -0.00319 2.06376 A19 1.57475 0.00164 0.01353 -0.01604 0.00438 1.57914 A20 1.72394 0.00383 0.02747 -0.00765 0.02542 1.74935 A21 2.11624 -0.00036 -0.00153 0.04656 0.03558 2.15182 A22 2.09984 -0.00037 -0.00508 -0.02738 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0.00061 0.92690 A60 0.77335 0.00382 0.00764 0.00809 0.01554 0.78890 A61 1.58631 -0.00160 -0.00645 -0.01066 -0.01953 1.56678 A62 2.72110 0.00498 -0.00914 -0.02586 -0.06419 2.65690 A63 1.88553 -0.00112 -0.01314 0.00393 -0.01091 1.87462 A64 2.20703 0.00368 -0.01970 -0.05416 -0.08680 2.12023 A65 0.78308 0.00364 0.00686 0.00945 0.01651 0.79959 A66 1.57384 -0.00075 -0.01706 0.03429 0.01535 1.58919 A67 1.95287 0.00054 -0.03391 -0.10231 -0.14367 1.80921 A68 1.98579 0.00328 0.01129 0.04307 0.04937 2.03517 A69 2.23128 0.00296 -0.00407 0.02363 0.01754 2.24882 A70 1.94806 0.00126 -0.01895 -0.02996 -0.05131 1.89675 A71 1.35531 -0.00135 0.00280 -0.02124 -0.01842 1.33689 A72 1.90510 -0.00347 -0.00365 -0.02137 -0.03203 1.87307 A73 1.89988 0.00435 0.02085 0.06173 0.08013 1.98001 A74 2.07737 -0.00336 0.01807 -0.00034 0.02532 2.10268 A75 1.82244 0.00467 0.00284 0.02673 0.05127 1.87371 A76 2.31146 0.00248 0.02142 -0.04540 -0.03927 2.27219 A77 2.12537 -0.00578 -0.01742 0.04046 0.00727 2.13263 A78 1.82598 0.00428 0.00412 -0.00258 0.01543 1.84141 A79 2.29520 0.00294 0.01550 0.03572 0.04028 2.33547 A80 2.13931 -0.00585 -0.01234 -0.01214 -0.03690 2.10241 A81 1.93699 -0.00075 0.00235 0.00173 -0.00026 1.93673 D1 -0.65937 -0.00278 0.00376 -0.01657 -0.01259 -0.67196 D2 -3.01653 -0.00407 -0.01001 -0.08006 -0.08837 -3.10490 D3 2.48823 -0.00111 0.00396 0.00273 0.00646 2.49468 D4 0.13107 -0.00240 -0.00981 -0.06077 -0.06933 0.06174 D5 0.01801 0.00013 0.00655 -0.01812 -0.01211 0.00590 D6 -0.74516 -0.00016 -0.00058 -0.04039 -0.04226 -0.78742 D7 -1.10734 -0.00069 0.00251 -0.04370 -0.04038 -1.14772 D8 3.14087 0.00181 -0.00226 0.02833 0.02670 -3.11561 D9 0.78469 0.00030 0.01496 -0.00148 0.01427 0.79896 D10 0.02151 0.00001 0.00783 -0.02374 -0.01587 0.00564 D11 -0.34066 -0.00052 0.01091 -0.02705 -0.01400 -0.35466 D12 -2.37564 0.00197 0.00614 0.04497 0.05309 -2.32255 D13 1.15837 0.00105 0.01606 -0.00914 0.00518 1.16354 D14 0.39519 0.00076 0.00893 -0.03140 -0.02497 0.37022 D15 0.03302 0.00023 0.01201 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0.04617 1.00162 D34 2.99847 0.00367 0.00325 0.07344 0.07410 3.07257 D35 1.18558 -0.00569 -0.01739 -0.08261 -0.09910 1.08648 D36 -3.09460 -0.00431 -0.01236 -0.08268 -0.09456 3.09402 D37 -1.05159 -0.00311 -0.01913 -0.04562 -0.06663 -1.11822 D38 2.28636 -0.00527 -0.01157 -0.10023 -0.11286 2.17350 D39 0.63949 0.00261 -0.01100 0.03773 0.02643 0.66592 D40 -2.48356 0.00095 -0.00226 -0.00910 -0.01121 -2.49477 D41 2.99622 0.00436 0.00262 0.10773 0.10824 3.10447 D42 -0.12682 0.00270 0.01136 0.06090 0.07060 -0.05622 D43 -0.62828 -0.00154 0.00893 -0.02284 -0.01048 -0.63876 D44 -2.86326 0.00112 0.00799 0.01299 0.02206 -2.84121 D45 1.41720 -0.00019 0.00306 0.01375 0.01782 1.43502 D46 -3.01031 -0.00398 -0.00756 -0.06727 -0.07134 -3.08166 D47 1.03789 -0.00132 -0.00850 -0.03144 -0.03881 0.99908 D48 -0.96483 -0.00263 -0.01343 -0.03068 -0.04305 -1.00788 D49 1.08492 0.00299 0.03126 0.00179 0.03736 1.12227 D50 -1.15006 0.00566 0.03032 0.03762 0.06989 -1.08018 D51 3.13040 0.00434 0.02539 0.03838 0.06565 -3.08714 D52 1.59547 0.00022 -0.00465 0.01193 0.00821 1.60368 D53 2.64536 0.00320 0.00286 0.02085 0.02713 2.67249 D54 -0.04306 0.00022 -0.01567 0.04775 0.03211 -0.01095 D55 2.64320 -0.00408 -0.07385 -0.33814 -0.38272 2.26047 D56 -2.38414 -0.00027 0.00282 0.01705 0.01457 -2.36956 D57 -1.33425 0.00271 0.01033 0.02597 0.03349 -1.30076 D58 2.26052 -0.00026 -0.00820 0.05288 0.03847 2.29899 D59 -1.33641 -0.00456 -0.06638 -0.33301 -0.37636 -1.71278 D60 0.85274 0.00324 0.02775 -0.00097 0.03185 0.88459 D61 0.01084 0.00010 0.00395 -0.00965 -0.00557 0.00527 D62 2.28602 -0.00368 0.00128 -0.06628 -0.06371 2.22231 D63 -1.95341 -0.00593 -0.00654 -0.05647 -0.06247 -2.01588 D64 0.82974 -0.00351 0.00529 -0.05061 -0.04477 0.78497 D65 -2.26460 0.00376 0.00652 0.04367 0.04959 -2.21501 D66 0.01057 -0.00002 0.00385 -0.01297 -0.00855 0.00203 D67 2.05433 -0.00227 -0.00397 -0.00315 -0.00731 2.04702 D68 -1.44571 0.00016 0.00786 0.00271 0.01040 -1.43531 D69 1.97465 0.00603 0.01427 0.03571 0.04940 2.02405 D70 -2.03336 0.00224 0.01161 -0.02092 -0.00874 -2.04209 D71 0.01040 -0.00001 0.00378 -0.01111 -0.00750 0.00290 D72 2.79354 0.00242 0.01562 -0.00525 0.01021 2.80375 D73 -0.79943 0.00364 0.00574 0.01857 0.02442 -0.77501 D74 1.47575 -0.00014 0.00307 -0.03806 -0.03372 1.44203 D75 -2.76368 -0.00239 -0.00475 -0.02825 -0.03248 -2.79616 D76 0.01946 0.00003 0.00708 -0.02239 -0.01477 0.00469 D77 -2.81036 -0.00064 -0.00463 0.01383 0.00687 -2.80349 D78 -1.77917 0.00264 0.00348 0.02069 0.02395 -1.75522 D79 1.88491 0.00082 -0.00946 0.05296 0.04282 1.92773 D80 -0.04862 0.00484 0.01061 0.07739 0.08944 0.04081 D81 -2.46510 0.00583 0.00768 0.14477 0.15202 -2.31307 D82 -0.75879 -0.00324 -0.01326 -0.03082 -0.04639 -0.80518 D83 0.27240 0.00004 -0.00515 -0.02396 -0.02930 0.24310 D84 -2.34670 -0.00178 -0.01809 0.00832 -0.01044 -2.35714 D85 2.00295 0.00224 0.00199 0.03275 0.03618 2.03912 D86 -0.41353 0.00323 -0.00095 0.10012 0.09877 -0.31476 D87 1.54947 -0.00140 -0.00916 0.00422 -0.00681 1.54266 D88 2.58065 0.00187 -0.00105 0.01108 0.01028 2.59093 D89 -0.03845 0.00005 -0.01399 0.04335 0.02914 -0.00931 D90 -1.97199 0.00407 0.00608 0.06778 0.07576 -1.89623 D91 1.89472 0.00506 0.00315 0.13516 0.13835 2.03307 D92 -1.55697 0.00131 0.00643 -0.00183 0.01165 -1.54532 D93 -2.58239 -0.00206 0.00042 -0.01270 -0.01118 -2.59357 D94 -0.03879 0.00005 -0.01412 0.04412 0.02947 -0.00933 D95 1.92045 -0.00406 -0.02484 0.00655 -0.03571 1.88474 D96 -1.97234 -0.00528 -0.03139 -0.05176 -0.08300 -2.05533 D97 2.80264 0.00056 0.00183 -0.01242 -0.00256 2.80008 D98 1.77722 -0.00281 -0.00419 -0.02330 -0.02539 1.75183 D99 -1.96237 -0.00069 -0.01872 0.03352 0.01526 -1.94711 D100 -0.00312 -0.00480 -0.02944 -0.00405 -0.04992 -0.05304 D101 2.38727 -0.00603 -0.03600 -0.06235 -0.09721 2.29007 D102 0.75282 0.00313 0.01109 0.02838 0.04834 0.80116 D103 -0.27260 -0.00025 0.00507 0.01750 0.02551 -0.24709 D104 2.27099 0.00187 -0.00946 0.07433 0.06616 2.33715 D105 -2.05295 -0.00224 -0.02018 0.03676 0.00099 -2.05196 D106 0.33745 -0.00346 -0.02674 -0.02155 -0.04630 0.29115 D107 -0.39320 -0.00087 0.01418 -0.05912 -0.04235 -0.43555 D108 0.05392 -0.00028 0.01962 -0.06201 -0.04246 0.01146 D109 0.53305 0.00085 0.01557 -0.05536 -0.04193 0.49112 D110 0.07096 -0.00054 0.02470 -0.09714 -0.07418 -0.00321 D111 2.51074 0.00061 -0.02884 -0.15505 -0.19289 2.31785 D112 -1.47902 -0.00309 0.00605 -0.12459 -0.11990 -1.59892 D113 0.02156 -0.00013 0.00784 -0.02299 -0.01608 0.00548 D114 0.46868 0.00045 0.01328 -0.02588 -0.01619 0.45249 D115 0.94781 0.00158 0.00924 -0.01924 -0.01566 0.93215 D116 0.48572 0.00019 0.01836 -0.06102 -0.04791 0.43782 D117 2.92550 0.00134 -0.03518 -0.11892 -0.16661 2.75888 D118 -1.06426 -0.00236 -0.00028 -0.08846 -0.09363 -1.15789 D119 -0.90490 -0.00175 0.00638 -0.02739 -0.01664 -0.92154 D120 -0.45778 -0.00116 0.01181 -0.03029 -0.01675 -0.47453 D121 0.02135 -0.00003 0.00777 -0.02364 -0.01622 0.00513 D122 -0.44074 -0.00142 0.01689 -0.06542 -0.04847 -0.48920 D123 1.99904 -0.00027 -0.03665 -0.12332 -0.16717 1.83186 D124 -1.99072 -0.00398 -0.00175 -0.09287 -0.09419 -2.08491 D125 -0.37575 -0.00016 0.02166 -0.05907 -0.03486 -0.41061 D126 0.07137 0.00043 0.02710 -0.06196 -0.03496 0.03640 D127 0.55050 0.00156 0.02305 -0.05531 -0.03443 0.51606 D128 0.08841 0.00017 0.03217 -0.09710 -0.06668 0.02173 D129 2.52819 0.00132 -0.02136 -0.15500 -0.18539 2.34279 D130 -1.46157 -0.00238 0.01353 -0.12454 -0.11241 -1.57398 D131 -2.95931 -0.00101 0.02287 0.15437 0.19323 -2.76609 D132 -2.51219 -0.00042 0.02831 0.15148 0.19312 -2.31907 D133 -2.03306 0.00071 0.02426 0.15813 0.19365 -1.83941 D134 -2.49515 -0.00068 0.03339 0.11634 0.16140 -2.33375 D135 -0.05537 0.00046 -0.02015 0.05844 0.04269 -0.01268 D136 2.23805 -0.00324 0.01474 0.08890 0.11568 2.35373 D137 1.10522 0.00210 0.01519 0.04427 0.06254 1.16775 D138 1.55234 0.00269 0.02062 0.04137 0.06243 1.61477 D139 2.03147 0.00382 0.01658 0.04802 0.06296 2.09443 D140 1.56938 0.00243 0.02570 0.00624 0.03071 1.60009 D141 -2.27403 0.00358 -0.02784 -0.05166 -0.08800 -2.36203 D142 0.01940 -0.00012 0.00706 -0.02120 -0.01501 0.00439 D143 -2.48648 0.00559 0.03966 0.15178 0.18975 -2.29673 D144 0.89331 -0.00039 0.01554 0.03636 0.05540 0.94870 D145 -2.75453 0.00672 0.07966 0.38054 0.42808 -2.32645 D146 0.62526 0.00073 0.05553 0.26512 0.29372 0.91898 D147 -1.88179 0.00547 0.02978 0.04886 0.08418 -1.79761 D148 1.49799 -0.00051 0.00566 -0.06657 -0.05017 1.44782 D149 -2.75620 0.00109 0.02218 0.10309 0.12318 -2.63302 D150 0.62358 -0.00490 -0.00195 -0.01233 -0.01117 0.61241 D151 -0.09620 0.00271 0.01818 -0.03449 -0.01830 -0.11450 D152 -2.99960 -0.00327 -0.00595 -0.14991 -0.15266 3.13093 D153 2.03672 0.00391 0.03467 0.10713 0.13910 2.17582 D154 -0.86668 -0.00207 0.01055 -0.00829 0.00475 -0.86193 D155 2.71384 -0.00695 -0.09447 -0.30859 -0.39266 2.32118 D156 -0.65718 -0.00088 -0.06715 -0.20726 -0.26142 -0.91860 D157 2.48382 -0.00562 -0.04063 -0.15158 -0.19278 2.29103 D158 -0.88721 0.00045 -0.01332 -0.05024 -0.06154 -0.94874 D159 1.90120 -0.00560 -0.02272 -0.08184 -0.10686 1.79433 D160 -1.46983 0.00047 0.00459 0.01950 0.02438 -1.44545 D161 2.74801 -0.00130 -0.02516 -0.09486 -0.12385 2.62416 D162 -0.62302 0.00478 0.00216 0.00648 0.00739 -0.61562 D163 0.18686 -0.00337 0.01481 -0.06977 -0.05908 0.12778 D164 3.09902 0.00270 0.04212 0.03157 0.07216 -3.11200 D165 -2.00756 -0.00349 -0.02406 -0.13666 -0.16575 -2.17331 D166 0.90460 0.00259 0.00325 -0.03533 -0.03450 0.87010 D167 0.22143 -0.00500 -0.00794 -0.01083 -0.01941 0.20202 D168 -3.12645 0.00138 0.02122 0.07472 0.09318 -3.03327 D169 -0.25332 0.00501 -0.00367 0.04445 0.04524 -0.20807 D170 3.09178 -0.00166 -0.03384 -0.05322 -0.07611 3.01568 Item Value Threshold Converged? Maximum Force 0.019246 0.000450 NO RMS Force 0.003569 0.000300 NO Maximum Displacement 0.345418 0.001800 NO RMS Displacement 0.065808 0.001200 NO Predicted change in Energy=-4.959235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289789 -0.915171 -0.696757 2 6 0 -1.483263 0.056066 -1.379498 3 6 0 -1.474585 0.057859 1.373766 4 6 0 -2.283667 -0.918080 0.694702 5 6 0 -1.408591 1.439863 -0.786548 6 1 0 -0.561319 2.014067 -1.174108 7 1 0 -2.319058 1.938842 -1.150082 8 6 0 -1.407795 1.441228 0.779582 9 1 0 -0.561512 2.017679 1.165204 10 1 0 -2.318755 1.937882 1.145344 11 1 0 -1.534106 0.034690 2.451795 12 1 0 -1.552733 0.036671 -2.456573 13 6 0 0.489810 -0.673946 0.706227 14 6 0 0.481611 -0.686859 -0.725848 15 6 0 1.750263 -0.050265 1.135043 16 6 0 1.728606 -0.055438 -1.175839 17 8 0 2.507417 0.149770 0.015719 18 8 0 2.181421 0.180474 2.273593 19 8 0 2.165083 0.187585 -2.200439 20 1 0 0.180917 -1.607170 1.143892 21 1 0 0.163620 -1.626698 -1.143973 22 1 0 -2.857947 -1.628741 -1.287414 23 1 0 -2.844889 -1.631644 1.292213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435242 0.000000 3 C 2.428665 2.753278 0.000000 4 C 1.391476 2.427326 1.438124 0.000000 5 C 2.516099 1.507335 2.565394 2.918862 0.000000 6 H 3.434517 2.173921 3.339531 3.880260 1.094432 7 H 2.889939 2.072687 3.258994 3.400954 1.100040 8 C 2.917208 2.566319 1.507058 2.518073 1.566131 9 H 3.880135 3.342613 2.172117 3.435968 2.204711 10 H 3.396187 3.257930 2.073472 2.891510 2.192859 11 H 3.374414 3.831690 1.079919 2.134710 3.532298 12 H 2.132183 1.079487 3.831195 3.372884 2.186025 13 C 3.122936 2.962462 2.199999 2.784225 3.209438 14 C 2.780941 2.199983 2.964741 3.117401 2.845961 15 C 4.519467 4.097549 3.235479 4.149650 3.986396 16 C 4.137168 3.220250 4.095578 4.510146 3.497067 17 O 4.965371 4.228585 4.208215 4.955382 4.200367 18 O 5.478608 5.175950 3.767108 4.861762 4.882490 19 O 4.829390 3.741880 5.102837 5.421781 4.042082 20 H 3.157727 3.450122 2.359205 2.598228 3.941768 21 H 2.593355 2.366303 3.443901 3.141986 3.464591 22 H 1.086674 2.176421 3.440958 2.182572 3.430426 23 H 2.185743 3.440993 2.176880 1.086813 3.977230 6 7 8 9 10 6 H 0.000000 7 H 1.759512 0.000000 8 C 2.204897 2.191261 0.000000 9 H 2.339315 2.907875 1.094165 0.000000 10 H 2.911055 2.295426 1.100134 1.759166 0.000000 11 H 4.243986 4.149152 2.188744 2.556071 2.438160 12 H 2.556895 2.431548 3.530791 4.245490 4.144297 13 C 3.444698 4.261723 2.842578 2.925882 3.860377 14 C 2.929785 3.862387 3.219461 3.461028 4.269974 15 C 3.864849 5.073236 3.510589 3.101872 4.528768 16 C 3.086522 4.512362 3.987568 3.875944 5.073692 17 O 3.782649 5.277758 4.192879 3.772098 5.269282 18 O 4.771932 5.921801 4.087058 3.482461 4.961150 19 O 3.438409 4.927237 4.818464 4.702246 5.861962 20 H 4.363186 4.907789 3.456798 3.700160 4.337712 21 H 3.712360 4.344744 3.947351 4.374883 4.910131 22 H 4.307828 3.610666 3.974936 4.958359 4.350844 23 H 4.958693 4.357714 3.430826 4.306681 3.611081 11 12 13 14 15 11 H 0.000000 12 H 4.908403 0.000000 13 C 2.765034 3.831483 0.000000 14 C 3.831601 2.767212 1.432157 0.000000 15 C 3.539511 4.880271 1.470239 2.340437 0.000000 16 C 4.879872 3.523628 2.336523 1.468394 2.310990 17 O 4.720341 4.754981 2.286055 2.313819 1.366083 18 O 3.722654 6.028189 2.459313 3.555034 1.239126 19 O 5.945641 3.729683 3.463737 2.402737 3.369582 20 H 2.710648 4.321007 1.076045 2.105545 2.210629 21 H 4.309528 2.726827 2.106508 1.076682 3.193195 22 H 4.301307 2.417459 4.011697 3.514988 5.440173 23 H 2.416495 4.301899 3.518634 4.003848 4.862190 16 17 18 19 20 16 C 0.000000 17 O 1.438217 0.000000 18 O 3.487016 2.281493 0.000000 19 O 1.139901 2.242761 4.474067 0.000000 20 H 3.191296 3.126055 2.910999 4.282827 0.000000 21 H 2.217894 3.161346 4.360866 2.900620 2.288014 22 H 4.850175 5.800723 6.430339 5.418807 3.891838 23 H 5.430706 5.783603 5.432373 6.372443 3.029538 21 22 23 21 H 0.000000 22 H 3.024970 0.000000 23 H 3.871195 2.579662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359388 0.670280 -0.942278 2 6 0 -1.556473 1.362287 0.025386 3 6 0 -1.512557 -1.390641 0.024103 4 6 0 -2.335478 -0.720983 -0.946752 5 6 0 -1.466809 0.768914 1.408111 6 1 0 -0.621503 1.166695 1.978206 7 1 0 -2.379168 1.120248 1.912347 8 6 0 -1.445967 -0.797078 1.407748 9 1 0 -0.591744 -1.172431 1.979245 10 1 0 -2.349499 -1.174984 1.908860 11 1 0 -1.558404 -2.469319 0.000066 12 1 0 -1.639822 2.438404 0.007548 13 6 0 0.439187 -0.697255 -0.717452 14 6 0 0.412596 0.734610 -0.728745 15 6 0 1.708347 -1.110545 -0.100986 16 6 0 1.657096 1.199875 -0.103501 17 8 0 2.452177 0.018173 0.096233 18 8 0 2.155267 -2.243720 0.126194 19 8 0 2.081722 2.229726 0.138315 20 1 0 0.130925 -1.137876 -1.649492 21 1 0 0.084251 1.149599 -1.666411 22 1 0 -2.938870 1.254352 -1.652152 23 1 0 -2.892823 -1.324893 -1.657964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368374 0.7284651 0.5712061 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2722499510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.637374970 A.U. after 15 cycles Convg = 0.4605D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508590 0.013101291 0.008284649 2 6 0.009607164 -0.010999214 0.018069952 3 6 0.009381671 -0.012444980 -0.018939097 4 6 0.001736088 0.015675582 -0.007108448 5 6 -0.006009343 0.006474312 0.007201889 6 1 -0.000204410 -0.001967942 -0.001839290 7 1 0.001920686 0.004367922 0.001792052 8 6 -0.005779352 0.006476870 -0.006696318 9 1 -0.000113203 -0.002071341 0.001893483 10 1 0.001783524 0.004325249 -0.002065875 11 1 0.008989676 -0.002200710 0.006486224 12 1 0.008722431 -0.002482177 -0.007099827 13 6 -0.034868884 -0.012118253 -0.000143175 14 6 -0.036781794 -0.010309806 0.004693316 15 6 0.019132172 0.003239517 0.053713077 16 6 -0.032515815 -0.027889827 0.102557502 17 8 0.006093874 0.020923352 -0.005885261 18 8 -0.018408905 -0.007710412 -0.046668239 19 8 0.043047611 0.026413979 -0.107222874 20 1 0.008933004 -0.000779929 0.012789005 21 1 0.009706792 -0.000656818 -0.013296234 22 1 0.002620598 -0.004645587 0.002675988 23 1 0.002497825 -0.004721079 -0.003192498 ------------------------------------------------------------------- Cartesian Forces: Max 0.107222874 RMS 0.023603242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118491662 RMS 0.008005061 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.62D-02 DEPred=-4.96D-02 R= 5.29D-01 SS= 1.41D+00 RLast= 1.51D+00 DXNew= 1.4270D+00 4.5370D+00 Trust test= 5.29D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00146 0.00070 0.00145 0.00220 0.00285 Eigenvalues --- 0.00445 0.00553 0.00570 0.00618 0.00714 Eigenvalues --- 0.00834 0.01022 0.01113 0.01269 0.01430 Eigenvalues --- 0.01780 0.01841 0.02135 0.02142 0.02286 Eigenvalues --- 0.02474 0.02643 0.02884 0.02948 0.03053 Eigenvalues --- 0.03277 0.03606 0.04320 0.04406 0.04661 Eigenvalues --- 0.05176 0.05740 0.05997 0.06082 0.08748 Eigenvalues --- 0.09015 0.09883 0.09976 0.12369 0.12785 Eigenvalues --- 0.14808 0.17363 0.20976 0.23866 0.24687 Eigenvalues --- 0.25986 0.28039 0.28409 0.28626 0.28828 Eigenvalues --- 0.29322 0.29493 0.30896 0.35300 0.36837 Eigenvalues --- 0.40051 0.40180 0.42585 0.45724 0.53207 Eigenvalues --- 0.945691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.79583299D-02 EMin=-1.46031735D-03 Quartic linear search produced a step of 0.09661. Iteration 1 RMS(Cart)= 0.05263319 RMS(Int)= 0.00645763 Iteration 2 RMS(Cart)= 0.00482125 RMS(Int)= 0.00397441 Iteration 3 RMS(Cart)= 0.00006363 RMS(Int)= 0.00397402 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00397402 Iteration 1 RMS(Cart)= 0.00005700 RMS(Int)= 0.00012997 Iteration 2 RMS(Cart)= 0.00004213 RMS(Int)= 0.00014195 Iteration 3 RMS(Cart)= 0.00003113 RMS(Int)= 0.00016353 Iteration 4 RMS(Cart)= 0.00002301 RMS(Int)= 0.00018413 Iteration 5 RMS(Cart)= 0.00001701 RMS(Int)= 0.00020111 Iteration 6 RMS(Cart)= 0.00001257 RMS(Int)= 0.00021438 Iteration 7 RMS(Cart)= 0.00000929 RMS(Int)= 0.00022452 Iteration 8 RMS(Cart)= 0.00000686 RMS(Int)= 0.00023217 Iteration 9 RMS(Cart)= 0.00000507 RMS(Int)= 0.00023789 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00024216 Iteration 11 RMS(Cart)= 0.00000277 RMS(Int)= 0.00024534 Iteration 12 RMS(Cart)= 0.00000205 RMS(Int)= 0.00024770 Iteration 13 RMS(Cart)= 0.00000151 RMS(Int)= 0.00024944 Iteration 14 RMS(Cart)= 0.00000112 RMS(Int)= 0.00025074 Iteration 15 RMS(Cart)= 0.00000083 RMS(Int)= 0.00025170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71221 -0.00285 -0.00014 -0.00324 -0.00141 2.71081 R2 2.62951 -0.00893 -0.00210 0.00212 -0.00719 2.62231 R3 5.25522 -0.00546 -0.00380 -0.07757 -0.08135 5.17387 R4 4.90073 0.00155 0.01453 0.03732 0.05793 4.95866 R5 2.05352 0.00023 0.00036 0.00378 0.00414 2.05765 R6 2.84845 0.00445 0.00132 0.01216 0.01459 2.86304 R7 2.03994 0.00807 0.00284 0.03520 0.04328 2.08321 R8 4.15737 -0.00676 -0.00001 0.00000 0.00005 4.15742 R9 4.47166 -0.00184 0.00944 0.13623 0.14576 4.61742 R10 2.71766 -0.00383 0.00061 -0.01847 -0.02090 2.69676 R11 2.84793 0.00464 0.00124 0.01500 0.01640 2.86433 R12 2.04075 0.00765 0.00301 0.02948 0.03370 2.07445 R13 4.15740 -0.00693 0.00000 0.00000 -0.00002 4.15738 R14 4.45825 -0.00203 0.01325 0.01237 0.02902 4.48727 R15 5.26142 -0.00610 -0.00590 -0.01772 -0.02958 5.23184 R16 4.90994 0.00097 0.01173 0.11356 0.12577 5.03570 R17 2.05378 0.00006 0.00045 0.00220 0.00265 2.05643 R18 2.06818 -0.00054 0.00018 0.00174 0.00192 2.07010 R19 2.07877 -0.00020 -0.00033 -0.00419 -0.00452 2.07426 R20 2.95956 -0.00894 0.00565 0.05609 0.06277 3.02233 R21 5.37809 0.00121 0.01058 0.15524 0.16837 5.54646 R22 2.06767 -0.00051 0.00020 0.00067 0.00087 2.06854 R23 2.07895 -0.00021 -0.00040 -0.00201 -0.00241 2.07654 R24 5.37169 0.00088 0.01385 0.05307 0.06612 5.43782 R25 5.22516 -0.00485 -0.01171 -0.08031 -0.09387 5.13129 R26 5.22927 -0.00464 -0.01108 -0.10212 -0.12018 5.10909 R27 2.70638 -0.00164 0.00582 0.03928 0.06371 2.77009 R28 2.77835 0.00775 0.00161 0.01702 0.01699 2.79534 R29 2.03343 0.00234 0.00037 0.01467 0.01844 2.05187 R30 2.77486 0.01300 0.00073 0.04102 0.04895 2.82382 R31 2.03463 0.00192 0.00079 0.00100 0.00062 2.03525 R32 2.58152 0.01262 -0.01401 0.09104 0.06402 2.64554 R33 2.34161 -0.05072 0.00778 -0.20344 -0.19566 2.14595 R34 2.71784 0.00467 0.00435 -0.14569 -0.14731 2.57052 R35 2.15410 0.11849 -0.01290 0.20085 0.18795 2.34205 A1 2.06534 0.00004 -0.00028 0.00695 0.00861 2.07396 A2 2.07100 0.00098 -0.00233 -0.00976 -0.01021 2.06079 A3 1.57704 0.00072 0.00113 -0.00173 0.00237 1.57941 A4 1.73930 0.00185 0.00521 -0.01370 -0.00539 1.73391 A5 2.14655 -0.00106 0.00259 0.00153 -0.00123 2.14532 A6 2.17642 -0.00080 -0.00531 -0.06201 -0.06914 2.10728 A7 1.79336 -0.00191 -0.00685 -0.06698 -0.07459 1.71877 A8 2.05099 -0.00041 0.00166 -0.00355 -0.00483 2.04616 A9 2.01121 0.00081 -0.00039 0.00718 0.00569 2.01690 A10 1.99564 -0.00070 0.00342 0.03032 0.03502 2.03066 A11 2.18857 0.00282 0.00496 0.05510 0.06042 2.24899 A12 1.70250 -0.00375 -0.01432 -0.07994 -0.09465 1.60785 A13 2.05069 -0.00030 0.00125 0.01280 0.01299 2.06368 A14 2.01063 0.00091 -0.00049 0.00109 -0.00012 2.01052 A15 1.99952 -0.00094 0.00412 0.01975 0.02367 2.02319 A16 2.18746 0.00279 0.00542 0.02828 0.02700 2.21446 A17 1.69189 -0.00362 -0.01310 -0.12112 -0.13021 1.56168 A18 2.06376 0.00027 -0.00031 -0.00781 -0.00665 2.05711 A19 1.57914 0.00068 0.00042 0.00831 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-1.06307 D49 1.12227 0.00217 0.00361 0.06217 0.06549 1.18777 D50 -1.08018 0.00346 0.00675 0.09292 0.09843 -0.98175 D51 -3.08714 0.00256 0.00634 0.08750 0.09360 -2.99354 D52 1.60368 -0.00024 0.00079 -0.01000 -0.00795 1.59573 D53 2.67249 0.00191 0.00262 0.00747 0.01106 2.68355 D54 -0.01095 0.00012 0.00310 -0.10281 -0.09779 -0.10873 D55 2.26047 -0.00194 -0.03697 -0.11623 -0.14841 2.11206 D56 -2.36956 -0.00176 0.00141 0.00431 0.00515 -2.36441 D57 -1.30076 0.00038 0.00324 0.02178 0.02416 -1.27659 D58 2.29899 -0.00141 0.00372 -0.08850 -0.08468 2.21431 D59 -1.71278 -0.00347 -0.03636 -0.10192 -0.13531 -1.84808 D60 0.88459 0.00119 0.00308 0.09865 0.09979 0.98438 D61 0.00527 -0.00007 -0.00054 0.02471 0.02361 0.02888 D62 2.22231 -0.00204 -0.00615 -0.02202 -0.02866 2.19365 D63 -2.01588 -0.00322 -0.00604 -0.02393 -0.03024 -2.04612 D64 0.78497 -0.00206 -0.00432 0.00427 -0.00076 0.78421 D65 -2.21501 0.00194 0.00479 0.06826 0.07224 -2.14277 D66 0.00203 -0.00003 -0.00083 0.02152 0.01997 0.02200 D67 2.04702 -0.00120 -0.00071 0.01962 0.01840 2.06542 D68 -1.43531 -0.00005 0.00100 0.04782 0.04788 -1.38743 D69 2.02405 0.00309 0.00477 0.07148 0.07605 2.10010 D70 -2.04209 0.00112 -0.00084 0.02474 0.02378 -2.01831 D71 0.00290 -0.00005 -0.00072 0.02283 0.02220 0.02511 D72 2.80375 0.00110 0.00099 0.05104 0.05169 2.85544 D73 -0.77501 0.00194 0.00236 0.06519 0.06712 -0.70789 D74 1.44203 -0.00003 -0.00326 0.01846 0.01484 1.45688 D75 -2.79616 -0.00120 -0.00314 0.01655 0.01327 -2.78289 D76 0.00469 -0.00005 -0.00143 0.04475 0.04275 0.04744 D77 -2.80349 -0.00010 0.00066 -0.01375 -0.01765 -2.82114 D78 -1.75522 0.00145 0.00231 0.01891 0.02026 -1.73495 D79 1.92773 0.00045 0.00414 -0.08281 -0.07703 1.85070 D80 0.04081 -0.00013 0.00864 -0.01105 0.00515 0.04596 D81 -2.31307 0.00337 0.01469 -0.01199 0.00198 -2.31110 D82 -0.80518 -0.00112 -0.00448 -0.04269 -0.05199 -0.85717 D83 0.24310 0.00042 -0.00283 -0.01004 -0.01408 0.22902 D84 -2.35714 -0.00057 -0.00101 -0.11176 -0.11137 -2.46851 D85 2.03912 -0.00115 0.00349 -0.03999 -0.02919 2.00993 D86 -0.31476 0.00234 0.00954 -0.04094 -0.03236 -0.34712 D87 1.54266 -0.00046 -0.00066 -0.01968 -0.02452 1.51814 D88 2.59093 0.00109 0.00099 0.01297 0.01340 2.60433 D89 -0.00931 0.00009 0.00281 -0.08875 -0.08390 -0.09321 D90 -1.89623 -0.00049 0.00732 -0.01699 -0.00172 -1.89795 D91 2.03307 0.00301 0.01336 -0.01793 -0.00489 2.02818 D92 -1.54532 0.00022 0.00113 -0.00871 -0.00816 -1.55348 D93 -2.59357 -0.00113 -0.00108 -0.01803 -0.01998 -2.61355 D94 -0.00933 0.00009 0.00285 -0.08910 -0.08610 -0.09542 D95 1.88474 0.00011 -0.00345 -0.07147 -0.07335 1.81139 D96 -2.05533 -0.00322 -0.00802 -0.16483 -0.17281 -2.22815 D97 2.80008 -0.00006 -0.00025 -0.01696 -0.01756 2.78252 D98 1.75183 -0.00140 -0.00245 -0.02627 -0.02938 1.72245 D99 -1.94711 -0.00018 0.00147 -0.09734 -0.09549 -2.04260 D100 -0.05304 -0.00017 -0.00482 -0.07972 -0.08275 -0.13579 D101 2.29007 -0.00349 -0.00939 -0.17307 -0.18221 2.10786 D102 0.80116 0.00093 0.00467 0.01517 0.01914 0.82030 D103 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-0.09777 -1.01637 D157 2.29103 -0.00290 -0.01862 -0.07973 -0.09118 2.19985 D158 -0.94874 0.00047 -0.00595 -0.00863 -0.01327 -0.96201 D159 1.79433 -0.00299 -0.01032 -0.02398 -0.03243 1.76191 D160 -1.44545 0.00038 0.00236 0.04713 0.04549 -1.39996 D161 2.62416 -0.00112 -0.01196 -0.04558 -0.04967 2.57448 D162 -0.61562 0.00224 0.00071 0.02552 0.02824 -0.58738 D163 0.12778 -0.00181 -0.00571 0.08905 0.08002 0.20780 D164 -3.11200 0.00156 0.00697 0.16015 0.15793 -2.95407 D165 -2.17331 -0.00336 -0.01601 -0.03177 -0.04482 -2.21812 D166 0.87010 0.00001 -0.00333 0.03934 0.03310 0.90320 D167 0.20202 -0.00364 -0.00188 -0.09244 -0.09889 0.10313 D168 -3.03327 -0.00048 0.00900 -0.00489 -0.00408 -3.03735 D169 -0.20807 0.00401 0.00437 0.00328 0.00978 -0.19829 D170 3.01568 0.00144 -0.00735 -0.04968 -0.05417 2.96151 Item Value Threshold Converged? Maximum Force 0.118492 0.000450 NO RMS Force 0.007963 0.000300 NO Maximum Displacement 0.313163 0.001800 NO RMS Displacement 0.053153 0.001200 NO Predicted change in Energy=-3.861110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279607 -0.886007 -0.711652 2 6 0 -1.437871 0.067676 -1.374792 3 6 0 -1.506646 0.050445 1.371326 4 6 0 -2.292448 -0.916523 0.675621 5 6 0 -1.374622 1.462971 -0.787816 6 1 0 -0.482992 1.988867 -1.146202 7 1 0 -2.237687 2.017464 -1.178319 8 6 0 -1.438075 1.456846 0.810261 9 1 0 -0.589001 1.999153 1.238251 10 1 0 -2.340714 1.984563 1.148267 11 1 0 -1.529498 -0.028903 2.465968 12 1 0 -1.415048 -0.001892 -2.474747 13 6 0 0.466551 -0.699389 0.751493 14 6 0 0.457681 -0.828528 -0.708650 15 6 0 1.741214 -0.052159 1.131557 16 6 0 1.664648 -0.057833 -1.135488 17 8 0 2.434498 0.229792 -0.051552 18 8 0 2.204984 0.227903 2.129574 19 8 0 2.013286 0.294412 -2.271442 20 1 0 0.205714 -1.593501 1.309611 21 1 0 0.154501 -1.770024 -1.134814 22 1 0 -2.820483 -1.605479 -1.324381 23 1 0 -2.847646 -1.641187 1.267927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434498 0.000000 3 C 2.411060 2.747033 0.000000 4 C 1.387668 2.429638 1.427065 0.000000 5 C 2.518432 1.515054 2.583516 2.940416 0.000000 6 H 3.417829 2.157550 3.338157 3.877429 1.095449 7 H 2.941034 2.116596 3.302162 3.471076 1.097650 8 C 2.917765 2.589256 1.515737 2.526056 1.599348 9 H 3.870972 3.358449 2.158066 3.423368 2.238223 10 H 3.420995 3.294755 2.118074 2.939731 2.225716 11 H 3.375583 3.843066 1.097752 2.138995 3.582846 12 H 2.153514 1.102389 3.847519 3.395762 2.234546 13 C 3.117211 2.955724 2.199989 2.768570 3.230355 14 C 2.737893 2.200010 2.992904 3.080123 2.935058 15 C 4.501080 4.050028 3.258315 4.150353 3.960814 16 C 4.052488 3.114265 4.043878 4.435772 3.416267 17 O 4.889123 4.095423 4.193968 4.918011 4.070898 18 O 5.424474 5.057336 3.792444 4.863186 4.780182 19 O 4.717549 3.572937 5.071410 5.356388 3.878736 20 H 3.280682 3.559059 2.374562 2.664780 4.029725 21 H 2.624011 2.443436 3.514861 3.161281 3.593171 22 H 1.088863 2.171084 3.425651 2.180250 3.434211 23 H 2.193559 3.448426 2.161155 1.088214 4.003958 6 7 8 9 10 6 H 0.000000 7 H 1.755221 0.000000 8 C 2.241200 2.215427 0.000000 9 H 2.386830 2.925459 1.094624 0.000000 10 H 2.952243 2.329098 1.098858 1.754084 0.000000 11 H 4.267826 4.239101 2.226471 2.550458 2.539380 12 H 2.568439 2.536782 3.594401 4.298010 4.234276 13 C 3.424850 4.291662 2.877569 2.938240 3.904070 14 C 3.002337 3.947817 3.335253 3.589115 4.380940 15 C 3.781675 5.044850 3.533866 3.106311 4.561869 16 C 2.966725 4.420058 3.963216 3.865846 5.042801 17 O 3.578317 5.127834 4.152735 3.733065 5.226991 18 O 4.588782 5.820825 4.064821 3.426096 4.971135 19 O 3.220054 4.715358 4.770748 4.689988 5.788639 20 H 4.397578 5.019867 3.500858 3.680194 4.394640 21 H 3.812582 4.479902 4.090513 4.515631 5.053264 22 H 4.291263 3.672425 3.980651 4.953784 4.385495 23 H 4.959526 4.443185 3.434262 4.284208 3.662971 11 12 13 14 15 11 H 0.000000 12 H 4.942114 0.000000 13 C 2.715362 3.799413 0.000000 14 C 3.829684 2.703615 1.465869 0.000000 15 C 3.532528 4.792697 1.479230 2.374146 0.000000 16 C 4.813927 3.358761 2.325452 1.494300 2.268344 17 O 4.702988 4.554619 2.319714 2.336584 1.399959 18 O 3.758386 5.861502 2.404397 3.496374 1.135586 19 O 5.924433 3.447115 3.538102 2.474514 3.431405 20 H 2.606931 4.413779 1.085803 2.173027 2.182934 21 H 4.339698 2.717571 2.191298 1.077009 3.256556 22 H 4.303368 2.422825 3.991848 3.424783 5.408652 23 H 2.402556 4.329808 3.483905 3.936046 4.858111 16 17 18 19 20 16 C 0.000000 17 O 1.360263 0.000000 18 O 3.321782 2.193169 0.000000 19 O 1.239362 2.260422 4.405692 0.000000 20 H 3.235007 3.185065 2.826116 4.433449 0.000000 21 H 2.283011 3.220420 4.341938 3.001483 2.451325 22 H 4.748399 5.709916 6.367607 5.279378 4.011972 23 H 5.352029 5.756964 5.455731 6.316830 3.054017 21 22 23 21 H 0.000000 22 H 2.985555 0.000000 23 H 3.847421 2.592696 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330275 0.692092 -0.904883 2 6 0 -1.470547 1.364286 0.026142 3 6 0 -1.544021 -1.381725 0.040791 4 6 0 -2.345883 -0.695410 -0.919680 5 6 0 -1.383281 0.792763 1.426547 6 1 0 -0.481811 1.155373 1.932389 7 1 0 -2.235659 1.190968 1.991986 8 6 0 -1.449396 -0.805166 1.439392 9 1 0 -0.591440 -1.228623 1.971179 10 1 0 -2.342988 -1.135651 1.986899 11 1 0 -1.570043 -2.477139 -0.025914 12 1 0 -1.447209 2.463356 -0.056095 13 6 0 0.416435 -0.773832 -0.751064 14 6 0 0.407595 0.684796 -0.896311 15 6 0 1.701864 -1.148966 -0.122520 16 6 0 1.628842 1.118010 -0.152126 17 8 0 2.401977 0.035956 0.133772 18 8 0 2.168971 -2.144638 0.160328 19 8 0 1.985548 2.257184 0.181132 20 1 0 0.138746 -1.341396 -1.634086 21 1 0 0.088300 1.101001 -1.836935 22 1 0 -2.882956 1.297748 -1.621366 23 1 0 -2.914908 -1.294744 -1.627649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338332 0.7418626 0.5863087 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.0356655331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.645493972 A.U. after 15 cycles Convg = 0.5737D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517715 0.006582557 0.004005614 2 6 0.009725822 -0.014372576 0.004616069 3 6 0.013550665 -0.005601588 -0.003513313 4 6 -0.003931979 0.013687972 -0.006398956 5 6 0.003186625 0.001078539 0.016114837 6 1 -0.000258506 -0.000268475 0.000774643 7 1 0.000199225 0.000293514 0.000498864 8 6 0.002310283 0.000441951 -0.015630693 9 1 -0.000323869 -0.000140507 -0.000756538 10 1 -0.000033199 0.000324837 -0.002019961 11 1 0.006411383 0.001633224 -0.005708039 12 1 0.004851818 0.002065718 0.009338719 13 6 -0.030502217 -0.028213909 -0.011737903 14 6 -0.019796410 0.020698859 0.026724349 15 6 -0.054455546 -0.022614080 -0.105040203 16 6 0.010324572 0.003493426 -0.066559026 17 8 0.004639749 0.013656474 -0.007131272 18 8 0.051112775 0.028511396 0.125004225 19 8 -0.015758234 -0.015411607 0.043925060 20 1 0.006960129 0.002915304 0.004356250 21 1 0.008581801 -0.000003894 -0.009302739 22 1 0.002427679 -0.004014989 0.003919079 23 1 0.002295150 -0.004742147 -0.005479066 ------------------------------------------------------------------- Cartesian Forces: Max 0.125004225 RMS 0.025844636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.137769630 RMS 0.009058648 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.12D-03 DEPred=-3.86D-02 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00258 0.00069 0.00183 0.00194 0.00297 Eigenvalues --- 0.00437 0.00550 0.00570 0.00610 0.00707 Eigenvalues --- 0.00829 0.01001 0.01100 0.01249 0.01424 Eigenvalues --- 0.01767 0.01837 0.02116 0.02136 0.02260 Eigenvalues --- 0.02464 0.02611 0.02871 0.02936 0.03041 Eigenvalues --- 0.03264 0.03580 0.04233 0.04375 0.04571 Eigenvalues --- 0.05277 0.05535 0.05900 0.06043 0.08745 Eigenvalues --- 0.08939 0.09833 0.09980 0.12033 0.13161 Eigenvalues --- 0.14359 0.17187 0.19927 0.23704 0.24218 Eigenvalues --- 0.25619 0.27548 0.28440 0.28631 0.29070 Eigenvalues --- 0.29466 0.29753 0.30460 0.34638 0.36275 Eigenvalues --- 0.40051 0.40152 0.45625 0.52277 0.67300 Eigenvalues --- 0.865861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03190095D-02 EMin=-2.57579159D-03 Quartic linear search produced a step of -0.40197. Iteration 1 RMS(Cart)= 0.05909216 RMS(Int)= 0.01085041 Iteration 2 RMS(Cart)= 0.00833999 RMS(Int)= 0.00420232 Iteration 3 RMS(Cart)= 0.00010332 RMS(Int)= 0.00420076 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00420076 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00420076 Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00013972 Iteration 2 RMS(Cart)= 0.00004312 RMS(Int)= 0.00015349 Iteration 3 RMS(Cart)= 0.00003051 RMS(Int)= 0.00017691 Iteration 4 RMS(Cart)= 0.00002160 RMS(Int)= 0.00019803 Iteration 5 RMS(Cart)= 0.00001529 RMS(Int)= 0.00021457 Iteration 6 RMS(Cart)= 0.00001082 RMS(Int)= 0.00022691 Iteration 7 RMS(Cart)= 0.00000766 RMS(Int)= 0.00023590 Iteration 8 RMS(Cart)= 0.00000543 RMS(Int)= 0.00024238 Iteration 9 RMS(Cart)= 0.00000384 RMS(Int)= 0.00024702 Iteration 10 RMS(Cart)= 0.00000272 RMS(Int)= 0.00025033 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00025269 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00025436 Iteration 13 RMS(Cart)= 0.00000097 RMS(Int)= 0.00025555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 -0.00358 0.00057 -0.05192 -0.04969 2.66112 R2 2.62231 -0.01477 0.00289 -0.00099 -0.00252 2.61979 R3 5.17387 -0.00321 0.03270 0.01674 0.04518 5.21904 R4 4.95866 0.00222 -0.02329 0.06743 0.05387 5.01253 R5 2.05765 -0.00076 -0.00166 -0.00013 -0.00179 2.05586 R6 2.86304 0.00172 -0.00586 0.02273 0.01825 2.88129 R7 2.08321 -0.00361 -0.01740 0.01490 -0.00067 2.08255 R8 4.15742 -0.00623 -0.00002 0.00000 -0.00005 4.15737 R9 4.61742 -0.00217 -0.05859 -0.06634 -0.11652 4.50090 R10 2.69676 -0.00202 0.00840 -0.03084 -0.02336 2.67340 R11 2.86433 0.00077 -0.00659 0.01511 0.00853 2.87286 R12 2.07445 -0.00127 -0.01355 0.03243 0.01805 2.09250 R13 4.15738 -0.00612 0.00001 0.00000 0.00000 4.15738 R14 4.48727 -0.00213 -0.01167 0.09122 0.08108 4.56835 R15 5.23184 -0.00418 0.01189 -0.05814 -0.05046 5.18138 R16 5.03570 0.00162 -0.05055 -0.00234 -0.05355 4.98215 R17 2.05643 -0.00100 -0.00106 0.00145 0.00038 2.05681 R18 2.07010 -0.00059 -0.00077 -0.00564 -0.00641 2.06369 R19 2.07426 -0.00019 0.00182 -0.00181 0.00000 2.07426 R20 3.02233 -0.01775 -0.02523 -0.09805 -0.12336 2.89897 R21 5.54646 -0.00399 -0.06768 -0.06820 -0.13286 5.41359 R22 2.06854 -0.00062 -0.00035 -0.00319 -0.00354 2.06500 R23 2.07654 -0.00044 0.00097 -0.00534 -0.00438 2.07217 R24 5.43782 -0.00329 -0.02658 0.08167 0.05167 5.48949 R25 5.13129 -0.00713 0.03773 -0.09053 -0.05025 5.08104 R26 5.10909 -0.00801 0.04831 -0.03820 0.00853 5.11762 R27 2.77009 -0.00923 -0.02561 -0.03768 -0.05112 2.71897 R28 2.79534 0.00613 -0.00683 0.03853 0.03193 2.82727 R29 2.05187 -0.00154 -0.00741 -0.01123 -0.01803 2.03384 R30 2.82382 -0.00044 -0.01968 -0.01921 -0.03331 2.79051 R31 2.03525 0.00181 -0.00025 0.01896 0.01714 2.05239 R32 2.64554 0.01445 -0.02573 0.06041 0.02553 2.67107 R33 2.14595 0.13777 0.07865 0.06421 0.14286 2.28881 R34 2.57052 0.00824 0.05921 0.08175 0.13628 2.70681 R35 2.34205 -0.04907 -0.07555 0.09653 0.02098 2.36303 A1 2.07396 -0.00013 -0.00346 -0.01542 -0.01755 2.05641 A2 2.06079 0.00197 0.00410 0.03367 0.03778 2.09857 A3 1.57941 0.00064 -0.00095 0.00066 0.00069 1.58011 A4 1.73391 0.00117 0.00217 0.05370 0.05520 1.78911 A5 2.14532 -0.00194 0.00049 -0.01859 -0.01902 2.12630 A6 2.10728 0.00023 0.02779 0.00518 0.03180 2.13907 A7 1.71877 -0.00056 0.02998 -0.01207 0.02090 1.73967 A8 2.04616 -0.00067 0.00194 0.01450 0.01571 2.06187 A9 2.01690 0.00114 -0.00229 0.03949 0.04106 2.05796 A10 2.03066 -0.00167 -0.01408 -0.02163 -0.03857 1.99209 A11 2.24899 0.00086 -0.02429 -0.02234 -0.05068 2.19831 A12 1.60785 -0.00042 0.03805 -0.06137 -0.02687 1.58097 A13 2.06368 -0.00141 -0.00522 -0.01544 -0.01843 2.04525 A14 2.01052 0.00008 0.00005 0.03452 0.03273 2.04325 A15 2.02319 0.00044 -0.00951 0.01325 0.00520 2.02839 A16 2.21446 0.00056 -0.01085 0.02442 0.01089 2.22535 A17 1.56168 -0.00092 0.05234 -0.03995 0.01304 1.57473 A18 2.05711 0.00036 0.00267 0.01343 0.01370 2.07081 A19 1.58725 0.00050 -0.00326 0.00045 -0.00768 1.57956 A20 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0.01123 0.01116 1.88426 A76 2.32627 -0.00709 -0.02174 -0.05722 -0.07848 2.24779 A77 2.08381 0.01008 0.01962 0.04601 0.06583 2.14964 A78 1.91619 0.00018 -0.03006 -0.02357 -0.04664 1.86956 A79 2.25960 -0.00313 0.03050 0.00307 0.03046 2.29006 A80 2.10722 0.00298 -0.00193 0.02139 0.01634 2.12356 A81 1.92898 -0.00411 0.00312 -0.00998 -0.01587 1.91311 D1 -0.71656 -0.00124 0.01793 0.04059 0.05857 -0.65799 D2 3.06936 0.00115 0.04378 0.00035 0.04413 3.11349 D3 2.50725 0.00028 -0.00505 0.04589 0.04133 2.54858 D4 0.00999 0.00268 0.02080 0.00565 0.02689 0.03688 D5 0.04844 -0.00037 -0.01710 -0.05470 -0.07147 -0.02303 D6 -0.76456 0.00072 -0.00919 -0.06976 -0.07803 -0.84259 D7 -1.10245 0.00080 -0.01820 -0.08526 -0.10171 -1.20416 D8 -3.07216 0.00160 -0.01747 0.02974 0.01159 -3.06057 D9 0.87109 -0.00160 -0.02899 -0.05538 -0.08290 0.78819 D10 0.05809 -0.00050 -0.02108 -0.07043 -0.08946 -0.03137 D11 -0.27980 -0.00043 -0.03009 -0.08593 -0.11314 -0.39294 D12 -2.24951 0.00038 -0.02936 0.02907 0.00015 -2.24935 D13 1.24428 -0.00122 -0.03245 -0.07477 -0.10985 1.13443 D14 0.43128 -0.00013 -0.02454 -0.08982 -0.11642 0.31486 D15 0.09339 -0.00005 -0.03355 -0.10532 -0.14009 -0.04670 D16 -1.87632 0.00075 -0.03282 0.00968 -0.02680 -1.90312 D17 3.10360 -0.00178 0.00711 -0.05768 -0.05111 3.05249 D18 2.29060 -0.00068 0.01502 -0.07274 -0.05767 2.23293 D19 1.95271 -0.00060 0.00601 -0.08824 -0.08135 1.87136 D20 -0.01700 0.00020 0.00674 0.02676 0.03195 0.01495 D21 -1.62572 0.00080 0.00722 0.02978 0.03644 -1.58929 D22 -2.70714 0.00061 0.01304 0.02058 0.03386 -2.67328 D23 -0.10986 0.00068 0.03975 0.13334 0.16968 0.05982 D24 -2.11412 -0.00516 -0.06064 -0.07474 -0.14286 -2.25698 D25 2.39554 0.00265 -0.00826 0.05021 0.04383 2.43937 D26 1.31412 0.00246 -0.00243 0.04102 0.04126 1.35538 D27 -2.37179 0.00253 0.02428 0.15378 0.17708 -2.19471 D28 1.90714 -0.00331 -0.07612 -0.05430 -0.13547 1.77167 D29 2.81147 0.00137 0.01075 0.00080 0.00872 2.82020 D30 -1.45770 0.00192 0.00815 0.00201 0.00824 -1.44946 D31 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0.00049 -0.02633 -0.02072 -0.04953 1.13823 D50 -0.98175 0.00062 -0.03957 -0.02084 -0.06121 -1.04295 D51 -2.99354 0.00029 -0.03762 -0.02448 -0.06204 -3.05558 D52 1.59573 -0.00030 0.00320 0.00884 0.01279 1.60852 D53 2.68355 0.00077 -0.00445 0.02372 0.01959 2.70314 D54 -0.10873 0.00065 0.03931 0.13052 0.16898 0.06024 D55 2.11206 0.00109 0.05966 0.01252 0.07255 2.18461 D56 -2.36441 -0.00276 -0.00207 -0.09100 -0.09221 -2.45662 D57 -1.27659 -0.00169 -0.00971 -0.07612 -0.08541 -1.36200 D58 2.21431 -0.00181 0.03404 0.03069 0.06398 2.27829 D59 -1.84808 -0.00137 0.05439 -0.08731 -0.03245 -1.88053 D60 0.98438 0.00015 -0.04011 -0.04061 -0.08066 0.90372 D61 0.02888 0.00021 -0.00949 -0.01519 -0.02532 0.00356 D62 2.19365 -0.00024 0.01152 -0.02640 -0.01624 2.17740 D63 -2.04612 -0.00065 0.01216 -0.03954 -0.02856 -2.07468 D64 0.78421 -0.00076 0.00030 -0.03234 -0.03297 0.75124 D65 -2.14277 0.00045 -0.02904 -0.00595 -0.03525 -2.17802 D66 0.02200 0.00000 -0.00803 -0.01716 -0.02618 -0.00418 D67 2.06542 -0.00042 -0.00739 -0.03031 -0.03850 2.02692 D68 -1.38743 -0.00053 -0.01925 -0.02310 -0.04291 -1.43034 D69 2.10010 0.00048 -0.03057 0.00239 -0.02760 2.07250 D70 -2.01831 0.00003 -0.00956 -0.00882 -0.01853 -2.03684 D71 0.02511 -0.00038 -0.00893 -0.02196 -0.03084 -0.00574 D72 2.85544 -0.00049 -0.02078 -0.01476 -0.03525 2.82018 D73 -0.70789 0.00059 -0.02698 -0.03601 -0.06195 -0.76985 D74 1.45688 0.00013 -0.00597 -0.04722 -0.05288 1.40400 D75 -2.78289 -0.00028 -0.00533 -0.06036 -0.06520 -2.84809 D76 0.04744 -0.00039 -0.01718 -0.05316 -0.06961 -0.02216 D77 -2.82114 0.00021 0.00709 0.02733 0.03193 -2.78920 D78 -1.73495 -0.00004 -0.00815 0.02712 0.01908 -1.71588 D79 1.85070 0.00083 0.03096 0.10634 0.13882 1.98952 D80 0.04596 -0.00405 -0.00207 0.01602 0.02359 0.06955 D81 -2.31110 0.00166 -0.00080 0.15512 0.15254 -2.15855 D82 -0.85717 0.00030 0.02090 -0.00639 0.01108 -0.84608 D83 0.22902 0.00005 0.00566 -0.00659 -0.00178 0.22724 D84 -2.46851 0.00093 0.04477 0.07263 0.11797 -2.35054 D85 2.00993 -0.00396 0.01173 -0.01769 0.00274 2.01267 D86 -0.34712 0.00176 0.01301 0.12141 0.13169 -0.21543 D87 1.51814 -0.00012 0.00985 0.02312 0.03113 1.54927 D88 2.60433 -0.00037 -0.00539 0.02292 0.01827 2.62260 D89 -0.09321 0.00051 0.03372 0.10214 0.13802 0.04481 D90 -1.89795 -0.00438 0.00069 0.01182 0.02279 -1.87516 D91 2.02818 0.00134 0.00196 0.15092 0.15174 2.17992 D92 -1.55348 0.00009 0.00328 0.00772 0.00985 -1.54364 D93 -2.61355 -0.00008 0.00803 -0.02515 -0.01668 -2.63023 D94 -0.09542 0.00055 0.03461 0.10767 0.13956 0.04414 D95 1.81139 0.00246 0.02948 0.05118 0.08476 1.89615 D96 -2.22815 -0.00139 0.06947 0.05032 0.12083 -2.10732 D97 2.78252 0.00014 0.00706 0.00865 0.01417 2.79669 D98 1.72245 -0.00002 0.01181 -0.02422 -0.01236 1.71009 D99 -2.04260 0.00060 0.03838 0.10859 0.14388 -1.89872 D100 -0.13579 0.00251 0.03326 0.05210 0.08908 -0.04671 D101 2.10786 -0.00134 0.07324 0.05124 0.12515 2.23301 D102 0.82030 -0.00041 -0.00769 0.02060 0.01080 0.83110 D103 -0.23977 -0.00058 -0.00294 -0.01227 -0.01573 -0.25550 D104 2.27836 0.00004 0.02363 0.12055 0.14051 2.41887 D105 -2.09801 0.00196 0.01851 0.06406 0.08571 -2.01231 D106 0.14563 -0.00189 0.05849 0.06320 0.12178 0.26741 D107 -0.35761 -0.00056 -0.03133 -0.11197 -0.13758 -0.49519 D108 0.12914 -0.00135 -0.04730 -0.15624 -0.20099 -0.07185 D109 0.55890 -0.00039 -0.02725 -0.10285 -0.12991 0.42899 D110 0.14716 -0.00100 -0.06045 -0.19415 -0.25485 -0.10769 D111 2.21724 -0.00217 0.04044 0.04342 0.08634 2.30358 D112 -1.58583 -0.00282 -0.00526 -0.12787 -0.12984 -1.71567 D113 0.05502 -0.00061 -0.01992 -0.06607 -0.08526 -0.03023 D114 0.54178 -0.00139 -0.03589 -0.11033 -0.14867 0.39311 D115 0.97154 -0.00043 -0.01583 -0.05694 -0.07759 0.89395 D116 0.55980 -0.00104 -0.04903 -0.14824 -0.20253 0.35727 D117 2.62987 -0.00221 0.05186 0.08932 0.13867 2.76854 D118 -1.17320 -0.00286 0.00615 -0.08196 -0.07752 -1.25072 D119 -0.86458 -0.00073 -0.02290 -0.06872 -0.08325 -0.94784 D120 -0.37783 -0.00152 -0.03887 -0.11298 -0.14666 -0.52449 D121 0.05193 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1.62504 D139 2.19291 0.00234 -0.03959 -0.02638 -0.06704 2.12587 D140 1.78117 0.00173 -0.07279 -0.11768 -0.19198 1.58919 D141 -2.43193 0.00056 0.02810 0.11989 0.14922 -2.28272 D142 0.04818 -0.00009 -0.01760 -0.05140 -0.06697 -0.01879 D143 -2.17045 0.00083 -0.05076 -0.01033 -0.05960 -2.23005 D144 0.96981 0.00046 -0.00848 0.01161 -0.00022 0.96959 D145 -2.12292 0.00038 -0.08181 -0.01563 -0.09400 -2.21693 D146 1.01734 0.00001 -0.03954 0.00631 -0.03462 0.98271 D147 -1.70435 0.00109 -0.03749 -0.02490 -0.05887 -1.76323 D148 1.43591 0.00071 0.00479 -0.00296 0.00050 1.43641 D149 -2.55296 0.00123 -0.03218 -0.01354 -0.04553 -2.59849 D150 0.58730 0.00085 0.01009 0.00839 0.01385 0.60116 D151 0.03278 -0.00038 -0.05920 -0.14382 -0.19487 -0.16209 D152 -3.11014 -0.00075 -0.01693 -0.12189 -0.13549 3.03755 D153 2.32680 0.00223 -0.06069 -0.03526 -0.08702 2.23978 D154 -0.81613 0.00185 -0.01841 -0.01332 -0.02764 -0.84377 D155 2.14550 0.00156 0.07062 -0.00994 0.07785 2.22335 D156 -1.01637 0.00374 0.03930 0.04239 0.09378 -0.92259 D157 2.19985 -0.00148 0.03665 -0.06065 -0.01478 2.18507 D158 -0.96201 0.00071 0.00533 -0.00832 0.00115 -0.96086 D159 1.76191 -0.00296 0.01303 -0.09578 -0.07836 1.68355 D160 -1.39996 -0.00077 -0.01828 -0.04345 -0.06243 -1.46239 D161 2.57448 -0.00278 0.01997 -0.06442 -0.03518 2.53930 D162 -0.58738 -0.00059 -0.01135 -0.01210 -0.01926 -0.60664 D163 0.20780 -0.00239 -0.03217 -0.20620 -0.24102 -0.03322 D164 -2.95407 -0.00020 -0.06348 -0.15388 -0.22510 3.10402 D165 -2.21812 -0.00451 0.01801 -0.12510 -0.11138 -2.32950 D166 0.90320 -0.00232 -0.01330 -0.07277 -0.09545 0.80775 D167 0.10313 -0.00182 0.03975 0.00718 0.04219 0.14532 D168 -3.03735 -0.00149 0.00164 -0.01106 -0.01297 -3.05032 D169 -0.19829 0.00332 -0.00393 0.13439 0.12666 -0.07163 D170 2.96151 0.00143 0.02177 0.08758 0.11229 3.07380 Item Value Threshold Converged? Maximum Force 0.137770 0.000450 NO RMS Force 0.009040 0.000300 NO Maximum Displacement 0.360177 0.001800 NO RMS Displacement 0.063173 0.001200 NO Predicted change in Energy=-2.408473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291304 -0.903776 -0.682437 2 6 0 -1.510969 0.055989 -1.355460 3 6 0 -1.475217 0.066025 1.366316 4 6 0 -2.283053 -0.887828 0.703779 5 6 0 -1.432962 1.460319 -0.766800 6 1 0 -0.573599 2.001387 -1.168458 7 1 0 -2.323774 2.002485 -1.109359 8 6 0 -1.415825 1.461972 0.767172 9 1 0 -0.544999 2.000554 1.148868 10 1 0 -2.295764 2.010019 1.124608 11 1 0 -1.426989 0.005305 2.470903 12 1 0 -1.495084 0.027554 -2.457015 13 6 0 0.455774 -0.758920 0.710038 14 6 0 0.461696 -0.688048 -0.727022 15 6 0 1.688957 -0.043925 1.164388 16 6 0 1.742637 -0.094603 -1.160124 17 8 0 2.479583 0.228589 0.024852 18 8 0 2.037542 0.225624 2.292572 19 8 0 2.203884 0.127106 -2.301069 20 1 0 0.183233 -1.683818 1.188189 21 1 0 0.202444 -1.595881 -1.263863 22 1 0 -2.828105 -1.665188 -1.244268 23 1 0 -2.807368 -1.652276 1.274189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408202 0.000000 3 C 2.409129 2.722030 0.000000 4 C 1.386333 2.393193 1.414705 0.000000 5 C 2.516508 1.524712 2.548730 2.898112 0.000000 6 H 3.409794 2.167534 3.314155 3.843835 1.092057 7 H 2.937630 2.123691 3.255594 3.412190 1.097651 8 C 2.909397 2.547824 1.520253 2.505527 1.534069 9 H 3.852064 3.314528 2.157543 3.400249 2.179476 10 H 3.428649 3.253440 2.123872 2.928272 2.150353 11 H 3.393674 3.827621 1.107306 2.157142 3.549623 12 H 2.156495 1.102036 3.823576 3.383702 2.216642 13 C 3.083247 2.966217 2.199992 2.741867 3.267017 14 C 2.761800 2.199985 2.949970 3.101734 2.864750 15 C 4.471306 4.074204 3.172517 4.086710 3.967191 16 C 4.141934 3.262941 4.094299 4.506609 3.557655 17 O 4.954177 4.226057 4.179282 4.938627 4.177544 18 O 5.372628 5.092038 3.636331 4.736200 4.788384 19 O 4.887678 3.833975 5.195116 5.494707 4.166303 20 H 3.198600 3.516732 2.417465 2.636441 4.039760 21 H 2.652517 2.381775 3.534731 3.248177 3.501711 22 H 1.087915 2.170176 3.412119 2.167085 3.455893 23 H 2.157536 3.393210 2.176160 1.088418 3.967729 6 7 8 9 10 6 H 0.000000 7 H 1.751172 0.000000 8 C 2.178756 2.153577 0.000000 9 H 2.317503 2.874653 1.092749 0.000000 10 H 2.867765 2.234155 1.096543 1.750958 0.000000 11 H 4.237637 4.196574 2.241585 2.550824 2.566352 12 H 2.530915 2.530466 3.529762 4.218742 4.171244 13 C 3.493945 4.319891 2.904912 2.967966 3.925539 14 C 2.915436 3.891529 3.221846 3.429429 4.279216 15 C 3.839873 5.045763 3.473496 3.028316 4.483109 16 C 3.123811 4.575593 4.014135 3.867093 5.094910 17 O 3.726758 5.244557 4.152888 3.681219 5.214105 18 O 4.685095 5.809599 3.972549 3.335859 4.829674 19 O 3.536969 5.043501 4.929327 4.792518 5.960490 20 H 4.439292 5.015241 3.553904 3.755858 4.449034 21 H 3.681261 4.399305 4.011778 4.394803 4.994832 22 H 4.304918 3.704643 3.977381 4.937342 4.404783 23 H 4.930061 4.390039 3.448477 4.298510 3.700881 11 12 13 14 15 11 H 0.000000 12 H 4.928439 0.000000 13 C 2.688770 3.801923 0.000000 14 C 3.778174 2.708127 1.438819 0.000000 15 C 3.379131 4.822632 1.496125 2.344887 0.000000 16 C 4.820879 3.489940 2.365341 1.476673 2.325684 17 O 4.614578 4.690208 2.353818 2.340386 1.413469 18 O 3.476107 5.922605 2.444531 3.526476 1.211184 19 O 5.997482 3.703591 3.592728 2.485421 3.507676 20 H 2.662951 4.362689 1.076263 2.176495 2.226437 21 H 4.378051 2.634531 2.158927 1.086080 3.242636 22 H 4.307688 2.472464 3.927403 3.470610 5.369726 23 H 2.466809 4.297185 3.429934 3.952386 4.776587 16 17 18 19 20 16 C 0.000000 17 O 1.432380 0.000000 18 O 3.480032 2.310403 0.000000 19 O 1.250463 2.344401 4.597706 0.000000 20 H 3.236034 3.206849 2.881683 4.420112 0.000000 21 H 2.153320 3.189802 4.397009 2.837294 2.453703 22 H 4.833786 5.776557 6.305468 5.445186 3.871091 23 H 5.390247 5.748943 5.294976 6.407909 2.992003 21 22 23 21 H 0.000000 22 H 3.031405 0.000000 23 H 3.937493 2.518575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315242 0.753855 -0.927216 2 6 0 -1.518386 1.390321 0.043847 3 6 0 -1.541528 -1.331239 -0.001123 4 6 0 -2.336960 -0.632255 -0.939259 5 6 0 -1.450006 0.771829 1.435802 6 1 0 -0.580947 1.143810 1.982570 7 1 0 -2.331984 1.122508 1.987142 8 6 0 -1.466070 -0.761875 1.406463 9 1 0 -0.602510 -1.173102 1.934912 10 1 0 -2.352314 -1.111238 1.949533 11 1 0 -1.517353 -2.435156 -0.084242 12 1 0 -1.478726 2.491625 0.037597 13 6 0 0.401371 -0.700260 -0.817807 14 6 0 0.438552 0.734610 -0.717975 15 6 0 1.626022 -1.195501 -0.115414 16 6 0 1.729886 1.127859 -0.119332 17 8 0 2.441732 -0.079049 0.177924 18 8 0 1.950709 -2.336170 0.130391 19 8 0 2.216212 2.253859 0.124118 20 1 0 0.116483 -1.153609 -1.751433 21 1 0 0.188956 1.295176 -1.614099 22 1 0 -2.841454 1.342433 -1.675705 23 1 0 -2.875201 -1.175631 -1.713658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052337 0.7351615 0.5725135 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.7545400729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.653451234 A.U. after 15 cycles Convg = 0.6840D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008302767 0.004025973 0.006262834 2 6 0.017259692 0.008767902 -0.008195093 3 6 0.015917315 -0.003003007 0.006500284 4 6 -0.006385654 -0.000517275 -0.004630931 5 6 -0.000829921 -0.001992491 -0.007435484 6 1 0.000704724 -0.000567548 -0.002198641 7 1 0.000026513 -0.000124361 -0.002163883 8 6 0.002870565 0.000703537 0.009008296 9 1 0.000693849 0.000253187 0.001768755 10 1 -0.000088112 -0.000171365 0.003096850 11 1 0.002682442 0.001616800 -0.012606985 12 1 0.004190111 -0.002145452 0.009114220 13 6 -0.014418320 0.010444718 -0.009412036 14 6 -0.018670864 -0.025845278 -0.004289708 15 6 0.000248681 -0.004925044 0.011554219 16 6 0.026522625 0.025071982 -0.044523720 17 8 -0.011924043 0.007251096 -0.006310018 18 8 -0.000060585 -0.001109403 -0.020507926 19 8 -0.025633511 -0.014916856 0.070795510 20 1 0.005277360 -0.001411492 0.006783301 21 1 0.003745704 0.003116137 -0.003551790 22 1 0.003133519 -0.002514040 0.001637592 23 1 0.003040679 -0.002007720 -0.000695645 ------------------------------------------------------------------- Cartesian Forces: Max 0.070795510 RMS 0.013718936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076691599 RMS 0.005179759 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.96D-03 DEPred=-2.41D-02 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.48D+00 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01088 0.00069 0.00180 0.00202 0.00294 Eigenvalues --- 0.00442 0.00553 0.00570 0.00619 0.00712 Eigenvalues --- 0.00836 0.01015 0.01100 0.01297 0.01427 Eigenvalues --- 0.01788 0.01839 0.02135 0.02140 0.02272 Eigenvalues --- 0.02501 0.02629 0.02876 0.02936 0.03053 Eigenvalues --- 0.03277 0.03575 0.04123 0.04409 0.04697 Eigenvalues --- 0.05280 0.05421 0.05931 0.06047 0.08763 Eigenvalues --- 0.08932 0.09787 0.09865 0.12100 0.13126 Eigenvalues --- 0.15004 0.17245 0.19956 0.22186 0.23761 Eigenvalues --- 0.25061 0.26845 0.27723 0.28446 0.28707 Eigenvalues --- 0.29305 0.29473 0.30422 0.31619 0.35113 Eigenvalues --- 0.40051 0.40148 0.44860 0.45942 0.56166 Eigenvalues --- 0.856901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.26965294D-02 EMin=-1.08835874D-02 Quartic linear search produced a step of -0.36937. Iteration 1 RMS(Cart)= 0.06602932 RMS(Int)= 0.01618368 Iteration 2 RMS(Cart)= 0.01414038 RMS(Int)= 0.00557537 Iteration 3 RMS(Cart)= 0.00019242 RMS(Int)= 0.00557137 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00557137 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00557137 Iteration 1 RMS(Cart)= 0.00005111 RMS(Int)= 0.00011828 Iteration 2 RMS(Cart)= 0.00003744 RMS(Int)= 0.00012933 Iteration 3 RMS(Cart)= 0.00002746 RMS(Int)= 0.00014900 Iteration 4 RMS(Cart)= 0.00002015 RMS(Int)= 0.00016756 Iteration 5 RMS(Cart)= 0.00001481 RMS(Int)= 0.00018271 Iteration 6 RMS(Cart)= 0.00001089 RMS(Int)= 0.00019446 Iteration 7 RMS(Cart)= 0.00000801 RMS(Int)= 0.00020337 Iteration 8 RMS(Cart)= 0.00000590 RMS(Int)= 0.00021005 Iteration 9 RMS(Cart)= 0.00000435 RMS(Int)= 0.00021502 Iteration 10 RMS(Cart)= 0.00000320 RMS(Int)= 0.00021871 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00022144 Iteration 12 RMS(Cart)= 0.00000174 RMS(Int)= 0.00022346 Iteration 13 RMS(Cart)= 0.00000129 RMS(Int)= 0.00022494 Iteration 14 RMS(Cart)= 0.00000095 RMS(Int)= 0.00022604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 0.00714 0.01836 0.04556 0.06783 2.72895 R2 2.61979 -0.00109 0.00093 -0.13900 -0.14670 2.47309 R3 5.21904 -0.00229 -0.01669 -0.03168 -0.04613 5.17292 R4 5.01253 -0.00082 -0.01990 0.07246 0.06068 5.07321 R5 2.05586 -0.00063 0.00066 -0.00902 -0.00836 2.04750 R6 2.88129 -0.00233 -0.00674 -0.04809 -0.05461 2.82668 R7 2.08255 -0.00551 0.00025 -0.07639 -0.07207 2.01048 R8 4.15737 -0.00401 0.00002 0.00000 0.00004 4.15741 R9 4.50090 -0.00198 0.04304 0.11064 0.15458 4.65548 R10 2.67340 0.00546 0.00863 0.02951 0.03040 2.70380 R11 2.87286 -0.00018 -0.00315 -0.03744 -0.04126 2.83160 R12 2.09250 -0.00770 -0.00667 -0.08104 -0.08788 2.00462 R13 4.15738 -0.00442 0.00000 0.00000 -0.00001 4.15737 R14 4.56835 -0.00154 -0.02995 0.02026 -0.00789 4.56045 R15 5.18138 -0.00144 0.01864 0.01710 0.02902 5.21040 R16 4.98215 0.00047 0.01978 0.12380 0.14437 5.12652 R17 2.05681 -0.00042 -0.00014 -0.01099 -0.01113 2.04568 R18 2.06369 0.00108 0.00237 0.01506 0.01743 2.08112 R19 2.07426 0.00059 0.00000 0.00955 0.00955 2.08381 R20 2.89897 0.00951 0.04557 0.01959 0.06782 2.96679 R21 5.41359 -0.00310 0.04908 0.06735 0.11782 5.53142 R22 2.06500 0.00129 0.00131 0.01356 0.01487 2.07987 R23 2.07217 0.00100 0.00162 0.01204 0.01366 2.08582 R24 5.48949 -0.00336 -0.01909 -0.02548 -0.04498 5.44451 R25 5.08104 -0.00651 0.01856 -0.07753 -0.05761 5.02343 R26 5.11762 -0.00562 -0.00315 -0.12044 -0.12736 4.99025 R27 2.71897 -0.01015 0.01888 -0.06611 -0.02629 2.69268 R28 2.82727 -0.00432 -0.01179 -0.06117 -0.07536 2.75190 R29 2.03384 0.00310 0.00666 0.01062 0.01822 2.05206 R30 2.79051 -0.00434 0.01230 0.01837 0.04058 2.83109 R31 2.05239 -0.00097 -0.00633 -0.01904 -0.02755 2.02484 R32 2.67107 -0.00773 -0.00943 0.12474 0.10006 2.77113 R33 2.28881 -0.01937 -0.05277 0.31384 0.26107 2.54988 R34 2.70681 -0.01492 -0.05034 -0.07889 -0.13569 2.57112 R35 2.36303 -0.07669 -0.00775 -0.33077 -0.33852 2.02452 A1 2.05641 -0.00033 0.00648 0.01978 0.03065 2.08706 A2 2.09857 -0.00008 -0.01395 -0.01485 -0.02598 2.07259 A3 1.58011 -0.00109 -0.00026 0.00550 0.01012 1.59023 A4 1.78911 -0.00098 -0.02039 -0.00953 -0.02512 1.76399 A5 2.12630 0.00028 0.00702 -0.00797 -0.00965 2.11665 A6 2.13907 -0.00034 -0.01175 -0.04913 -0.06182 2.07726 A7 1.73967 -0.00034 -0.00772 -0.04540 -0.05414 1.68553 A8 2.06187 0.00014 -0.00580 -0.02369 -0.03371 2.02816 A9 2.05796 -0.00189 -0.01517 -0.00724 -0.01930 2.03866 A10 1.99209 0.00165 0.01425 0.04735 0.06266 2.05475 A11 2.19831 0.00083 0.01872 0.03064 0.05071 2.24902 A12 1.58097 -0.00046 0.00993 -0.04672 -0.03983 1.54114 A13 2.04525 0.00045 0.00681 -0.00689 -0.00134 2.04391 A14 2.04325 0.00034 -0.01209 0.01640 0.00359 2.04683 A15 2.02839 -0.00144 -0.00192 0.00094 0.00141 2.02980 A16 2.22535 0.00123 -0.00402 0.00191 -0.00592 2.21943 A17 1.57473 0.00028 -0.00482 -0.05007 -0.05429 1.52044 A18 2.07081 -0.00025 -0.00506 0.00775 0.00337 2.07418 A19 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1.85082 -0.00053 0.00899 0.03196 0.04892 1.89974 A57 2.07956 0.00061 -0.02046 0.01451 -0.00737 2.07219 A58 2.07658 -0.00059 -0.02049 -0.04110 -0.06321 2.01337 A59 0.92672 0.00140 -0.00339 -0.01182 -0.01634 0.91038 A60 0.81027 0.00056 0.00126 0.00582 0.00968 0.81995 A61 1.54672 0.00137 0.01221 0.01433 0.01697 1.56369 A62 2.69243 -0.00090 -0.06044 -0.16252 -0.22341 2.46902 A63 1.87368 0.00248 -0.01054 -0.00181 -0.02264 1.85104 A64 2.16292 -0.00291 -0.06697 -0.18083 -0.24421 1.91870 A65 0.81631 -0.00019 -0.00195 -0.00635 -0.00917 0.80714 A66 1.61890 0.00187 -0.03186 -0.03054 -0.06787 1.55103 A67 1.84237 -0.00323 -0.06559 -0.16630 -0.23299 1.60938 A68 2.05118 0.00079 0.01430 0.04053 0.05770 2.10888 A69 2.27585 0.00166 -0.00966 -0.00108 -0.02032 2.25553 A70 1.91052 -0.00092 -0.04537 -0.13749 -0.17599 1.73453 A71 1.30014 0.00013 0.03080 0.04576 0.07937 1.37951 A72 1.89263 -0.00200 -0.03156 0.01568 -0.04830 1.84433 A73 2.03928 0.00134 0.00888 0.04758 0.05617 2.09544 A74 1.98015 0.00083 0.07067 0.05936 0.14446 2.12461 A75 1.88426 0.00052 -0.00412 -0.02131 -0.02705 1.85721 A76 2.24779 0.00764 0.02899 0.00007 0.02764 2.27543 A77 2.14964 -0.00803 -0.02432 0.02555 -0.00020 2.14944 A78 1.86956 0.00318 0.01723 0.00175 0.03695 1.90651 A79 2.29006 0.00082 -0.01125 -0.03427 -0.05480 2.23526 A80 2.12356 -0.00400 -0.00603 0.03267 0.01755 2.14111 A81 1.91311 -0.00075 0.00586 -0.00745 -0.00668 1.90643 D1 -0.65799 -0.00184 -0.02163 -0.03080 -0.05251 -0.71050 D2 3.11349 -0.00226 -0.01630 -0.07442 -0.09019 3.02330 D3 2.54858 0.00042 -0.01527 0.02137 0.00665 2.55523 D4 0.03688 0.00001 -0.00993 -0.02225 -0.03104 0.00584 D5 -0.02303 0.00000 0.02640 0.02863 0.05521 0.03218 D6 -0.84259 0.00155 0.02882 0.02969 0.05769 -0.78490 D7 -1.20416 0.00111 0.03757 0.04546 0.08372 -1.12043 D8 -3.06057 0.00198 -0.00428 0.03187 0.02862 -3.03196 D9 0.78819 -0.00114 0.03062 0.03844 0.06935 0.85754 D10 -0.03137 0.00041 0.03304 0.03950 0.07183 0.04046 D11 -0.39294 -0.00003 0.04179 0.05527 0.09786 -0.29507 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-1.44946 -0.00104 -0.00304 -0.01587 -0.02045 -1.46990 D31 0.63637 0.00155 -0.00126 0.00553 0.00134 0.63771 D32 -0.92839 -0.00061 -0.01888 0.02017 -0.00088 -0.92927 D33 1.08513 -0.00186 -0.01870 0.00829 -0.01127 1.07387 D34 -3.11222 0.00074 -0.01692 0.02968 0.01052 -3.10170 D35 0.98805 0.00088 0.02673 0.01969 0.04383 1.03188 D36 3.00158 -0.00037 0.02691 0.00780 0.03344 3.03502 D37 -1.19577 0.00222 0.02869 0.02920 0.05522 -1.14055 D38 2.05842 -0.00159 0.03695 -0.01332 0.01935 2.07777 D39 0.68951 0.00176 -0.00840 -0.00719 -0.01545 0.67406 D40 -2.55543 -0.00016 0.02253 -0.00933 0.01350 -2.54193 D41 -3.06110 0.00020 -0.02051 0.01019 -0.00894 -3.07003 D42 -0.02285 -0.00173 0.01042 0.00805 0.02001 -0.00284 D43 -0.64288 -0.00144 -0.00991 -0.00290 -0.01283 -0.65572 D44 -2.82407 -0.00035 -0.00560 0.00144 -0.00421 -2.82828 D45 1.44649 0.00054 -0.00529 0.01227 0.00795 1.45445 D46 3.10255 -0.00050 0.00579 -0.02555 -0.02005 3.08250 D47 0.92136 0.00059 0.01011 -0.02121 -0.01142 0.90994 D48 -1.09126 0.00148 0.01041 -0.01038 0.00074 -1.09052 D49 1.13823 -0.00049 0.01830 0.04802 0.06439 1.20263 D50 -1.04295 0.00060 0.02261 0.05236 0.07302 -0.96994 D51 -3.05558 0.00149 0.02292 0.06319 0.08518 -2.97040 D52 1.60852 0.00138 -0.00472 0.00428 -0.00039 1.60813 D53 2.70314 -0.00111 -0.00724 -0.01202 -0.01720 2.68594 D54 0.06024 -0.00058 -0.06242 -0.07483 -0.13806 -0.07782 D55 2.18461 -0.00100 -0.02680 -0.08333 -0.10624 2.07836 D56 -2.45662 0.00129 0.03406 0.01406 0.04663 -2.40999 D57 -1.36200 -0.00120 0.03155 -0.00223 0.02982 -1.33218 D58 2.27829 -0.00068 -0.02363 -0.06504 -0.09104 2.18725 D59 -1.88053 -0.00109 0.01198 -0.07355 -0.05922 -1.93975 D60 0.90372 0.00074 0.02980 0.07389 0.10315 1.00687 D61 0.00356 -0.00024 0.00935 0.00081 0.00893 0.01249 D62 2.17740 -0.00125 0.00600 -0.00542 -0.00033 2.17707 D63 -2.07468 -0.00064 0.01055 0.01272 0.02233 -2.05235 D64 0.75124 -0.00136 0.01218 0.00301 0.01352 0.76476 D65 -2.17802 0.00125 0.01302 0.02047 0.03228 -2.14574 D66 -0.00418 0.00024 0.00967 0.01424 0.02303 0.01885 D67 2.02692 0.00085 0.01422 0.03237 0.04569 2.07261 D68 -1.43034 0.00013 0.01585 0.02266 0.03688 -1.39346 D69 2.07250 0.00073 0.01020 0.00119 0.01068 2.08318 D70 -2.03684 -0.00028 0.00684 -0.00504 0.00142 -2.03541 D71 -0.00574 0.00033 0.01139 0.01310 0.02409 0.01835 D72 2.82018 -0.00039 0.01302 0.00338 0.01527 2.83546 D73 -0.76985 0.00140 0.02288 0.02775 0.04983 -0.72002 D74 1.40400 0.00038 0.01953 0.02152 0.04057 1.44457 D75 -2.84809 0.00099 0.02408 0.03965 0.06324 -2.78485 D76 -0.02216 0.00027 0.02571 0.02994 0.05442 0.03226 D77 -2.78920 -0.00010 -0.01180 -0.01698 -0.03486 -2.82406 D78 -1.71588 -0.00018 -0.00705 0.00126 -0.00676 -1.72263 D79 1.98952 -0.00054 -0.05128 -0.05687 -0.10755 1.88198 D80 0.06955 0.00146 -0.00871 -0.03836 -0.03137 0.03818 D81 -2.15855 0.00256 -0.05635 -0.00424 -0.06334 -2.22190 D82 -0.84608 -0.00050 -0.00409 -0.01733 -0.02869 -0.87478 D83 0.22724 -0.00057 0.00066 0.00091 -0.00060 0.22665 D84 -2.35054 -0.00094 -0.04358 -0.05722 -0.10138 -2.45193 D85 2.01267 0.00107 -0.00101 -0.03871 -0.02521 1.98746 D86 -0.21543 0.00217 -0.04864 -0.00459 -0.05718 -0.27261 D87 1.54927 0.00003 -0.01150 -0.01986 -0.03734 1.51192 D88 2.62260 -0.00004 -0.00675 -0.00161 -0.00924 2.61335 D89 0.04481 -0.00041 -0.05098 -0.05975 -0.11003 -0.06522 D90 -1.87516 0.00159 -0.00842 -0.04124 -0.03386 -1.90902 D91 2.17992 0.00270 -0.05605 -0.00712 -0.06583 2.11409 D92 -1.54364 0.00051 -0.00364 0.01081 0.00562 -1.53801 D93 -2.63023 0.00054 0.00616 0.00382 0.00974 -2.62049 D94 0.04414 -0.00041 -0.05155 -0.05806 -0.11059 -0.06645 D95 1.89615 -0.00071 -0.03131 -0.01930 -0.04809 1.84806 D96 -2.10732 -0.00261 -0.04463 -0.10787 -0.15337 -2.26069 D97 2.79669 0.00037 -0.00523 0.00696 0.00075 2.79744 D98 1.71009 0.00040 0.00456 -0.00003 0.00487 1.71496 D99 -1.89872 -0.00054 -0.05315 -0.06191 -0.11546 -2.01419 D100 -0.04671 -0.00085 -0.03290 -0.02315 -0.05297 -0.09968 D101 2.23301 -0.00275 -0.04623 -0.11172 -0.15824 2.07476 D102 0.83110 0.00098 -0.00399 0.02455 0.01891 0.85001 D103 -0.25550 0.00101 0.00581 0.01755 0.02303 -0.23247 D104 2.41887 0.00007 -0.05190 -0.04433 -0.09730 2.32157 D105 -2.01231 -0.00024 -0.03166 -0.00556 -0.03480 -2.04711 D106 0.26741 -0.00214 -0.04498 -0.09413 -0.14008 0.12733 D107 -0.49519 -0.00070 0.05082 0.05831 0.10996 -0.38523 D108 -0.07185 0.00106 0.07424 0.09167 0.16565 0.09380 D109 0.42899 0.00069 0.04799 0.04960 0.09617 0.52516 D110 -0.10769 0.00030 0.09414 0.10840 0.20325 0.09556 D111 2.30358 -0.00239 -0.03189 -0.13628 -0.17310 2.13049 D112 -1.71567 -0.00194 0.04796 0.00264 0.05032 -1.66535 D113 -0.03023 0.00029 0.03149 0.03895 0.06740 0.03717 D114 0.39311 0.00205 0.05491 0.07231 0.12309 0.51620 D115 0.89395 0.00168 0.02866 0.03025 0.05361 0.94756 D116 0.35727 0.00129 0.07481 0.08905 0.16069 0.51796 D117 2.76854 -0.00140 -0.05122 -0.15564 -0.21566 2.55289 D118 -1.25072 -0.00095 0.02863 -0.01672 0.00776 -1.24296 D119 -0.94784 -0.00126 0.03075 0.03998 0.07305 -0.87478 D120 -0.52449 0.00050 0.05417 0.07334 0.12874 -0.39575 D121 -0.02366 0.00012 0.02792 0.03128 0.05926 0.03560 D122 -0.56034 -0.00027 0.07407 0.09008 0.16634 -0.39399 D123 1.85094 -0.00295 -0.05196 -0.15461 -0.21000 1.64094 D124 -2.16832 -0.00250 0.02789 -0.01569 0.01341 -2.15491 D125 -0.50282 -0.00060 0.08493 0.09523 0.18162 -0.32120 D126 -0.07948 0.00116 0.10835 0.12858 0.23730 0.15782 D127 0.42136 0.00079 0.08210 0.08652 0.16783 0.58918 D128 -0.11532 0.00039 0.12825 0.14532 0.27491 0.15958 D129 2.29595 -0.00229 0.00222 -0.09936 -0.10144 2.19451 D130 -1.72331 -0.00184 0.08207 0.03956 0.12198 -1.60133 D131 -2.68114 0.00036 -0.01231 0.07010 0.06120 -2.61994 D132 -2.25779 0.00212 0.01111 0.10346 0.11688 -2.14091 D133 -1.75695 0.00175 -0.01514 0.06139 0.04740 -1.70955 D134 -2.29363 0.00136 0.03101 0.12019 0.15448 -2.13915 D135 0.11764 -0.00133 -0.09502 -0.12449 -0.22186 -0.10422 D136 2.38157 -0.00088 -0.01517 0.01443 0.00155 2.38312 D137 1.20169 0.00124 0.02760 0.08208 0.11096 1.31265 D138 1.62504 0.00300 0.05102 0.11544 0.16664 1.79168 D139 2.12587 0.00263 0.02476 0.07338 0.09716 2.22304 D140 1.58919 0.00224 0.07091 0.13218 0.20424 1.79344 D141 -2.28272 -0.00045 -0.05512 -0.11251 -0.17210 -2.45482 D142 -0.01879 0.00000 0.02474 0.02641 0.05131 0.03253 D143 -2.23005 0.00141 0.02202 0.10360 0.12763 -2.10242 D144 0.96959 -0.00067 0.00008 0.01905 0.01927 0.98886 D145 -2.21693 0.00245 0.03472 0.15297 0.18762 -2.02931 D146 0.98271 0.00036 0.01279 0.06842 0.07926 1.06197 D147 -1.76323 0.00107 0.02175 0.08292 0.10589 -1.65734 D148 1.43641 -0.00101 -0.00019 -0.00163 -0.00247 1.43394 D149 -2.59849 0.00240 0.01682 0.10383 0.12515 -2.47333 D150 0.60116 0.00032 -0.00512 0.01927 0.01679 0.61795 D151 -0.16209 0.00225 0.07198 0.12529 0.19824 0.03615 D152 3.03755 0.00017 0.05005 0.04073 0.08988 3.12743 D153 2.23978 0.00198 0.03214 0.14150 0.17645 2.41623 D154 -0.84377 -0.00010 0.01021 0.05694 0.06810 -0.77567 D155 2.22335 -0.00388 -0.02876 -0.16566 -0.16396 2.05940 D156 -0.92259 -0.00305 -0.03464 -0.12527 -0.13305 -1.05564 D157 2.18507 -0.00147 0.00546 -0.06414 -0.05351 2.13157 D158 -0.96086 -0.00064 -0.00042 -0.02375 -0.02261 -0.98347 D159 1.68355 -0.00016 0.02894 -0.00240 0.01878 1.70233 D160 -1.46239 0.00067 0.02306 0.03799 0.04968 -1.41271 D161 2.53930 -0.00115 0.01300 -0.05528 -0.03471 2.50459 D162 -0.60664 -0.00032 0.00711 -0.01489 -0.00381 -0.61045 D163 -0.03322 -0.00034 0.08903 0.08901 0.17447 0.14124 D164 3.10402 0.00048 0.08314 0.12939 0.20537 -2.97379 D165 -2.32950 -0.00112 0.04114 -0.03922 -0.00303 -2.33252 D166 0.80775 -0.00029 0.03526 0.00117 0.02788 0.83562 D167 0.14532 -0.00261 -0.01558 -0.07328 -0.09031 0.05501 D168 -3.05032 -0.00005 0.00479 0.00453 0.00952 -3.04080 D169 -0.07163 0.00177 -0.04679 -0.00693 -0.04933 -0.12096 D170 3.07380 0.00103 -0.04148 -0.04244 -0.07801 2.99580 Item Value Threshold Converged? Maximum Force 0.076692 0.000450 NO RMS Force 0.005157 0.000300 NO Maximum Displacement 0.661177 0.001800 NO RMS Displacement 0.071290 0.001200 NO Predicted change in Energy=-4.605674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285396 -0.861195 -0.671272 2 6 0 -1.434097 0.076263 -1.365446 3 6 0 -1.474303 0.054339 1.346233 4 6 0 -2.289410 -0.883785 0.637228 5 6 0 -1.352818 1.451489 -0.782685 6 1 0 -0.453807 1.963679 -1.159857 7 1 0 -2.217581 2.010466 -1.177257 8 6 0 -1.385939 1.441636 0.786891 9 1 0 -0.512917 1.965861 1.204477 10 1 0 -2.275491 1.978796 1.159003 11 1 0 -1.444593 -0.028985 2.403339 12 1 0 -1.380873 -0.016759 -2.423933 13 6 0 0.464402 -0.765293 0.706266 14 6 0 0.451616 -0.852306 -0.715924 15 6 0 1.660522 -0.046692 1.122873 16 6 0 1.613383 -0.029301 -1.182195 17 8 0 2.356086 0.347721 -0.106362 18 8 0 2.092685 0.290369 2.355892 19 8 0 1.854004 0.266344 -2.183414 20 1 0 0.229901 -1.653283 1.285635 21 1 0 0.184793 -1.772877 -1.194950 22 1 0 -2.818046 -1.607649 -1.248371 23 1 0 -2.831384 -1.630174 1.203828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444097 0.000000 3 C 2.359322 2.712066 0.000000 4 C 1.308701 2.379907 1.430792 0.000000 5 C 2.496121 1.495815 2.549329 2.889093 0.000000 6 H 3.401962 2.136720 3.311719 3.834971 1.101281 7 H 2.916686 2.095329 3.278246 3.416753 1.102704 8 C 2.870242 2.549337 1.498421 2.499248 1.569956 9 H 3.827841 3.320190 2.144359 3.405611 2.217843 10 H 3.378691 3.271149 2.092962 2.909779 2.213487 11 H 3.294352 3.770269 1.060800 2.136246 3.514395 12 H 2.145473 1.063898 3.771994 3.308758 2.202325 13 C 3.077044 2.933344 2.199985 2.757225 3.230075 14 C 2.737390 2.200007 2.963724 3.056997 2.927099 15 C 4.410514 3.972847 3.144396 4.066760 3.867288 16 C 4.019150 3.054809 3.991710 4.390015 3.339266 17 O 4.829488 4.003057 4.107065 4.863144 3.928319 18 O 5.445862 5.131509 3.714637 4.851309 4.803161 19 O 4.548906 3.393642 4.856025 5.142635 3.694634 20 H 3.283841 3.576095 2.413288 2.712838 4.052476 21 H 2.684629 2.463573 3.542447 3.204534 3.595934 22 H 1.083491 2.182792 3.361520 2.087801 3.423752 23 H 2.098912 3.386075 2.167840 1.082528 3.953357 6 7 8 9 10 6 H 0.000000 7 H 1.764480 0.000000 8 C 2.220637 2.207503 0.000000 9 H 2.365074 2.929253 1.100617 0.000000 10 H 2.948876 2.337191 1.103771 1.763208 0.000000 11 H 4.201040 4.192557 2.186108 2.506931 2.503986 12 H 2.525762 2.522681 3.526518 4.224866 4.197619 13 C 3.431153 4.294825 2.881110 2.943224 3.904101 14 C 2.991093 3.941180 3.301095 3.544056 4.355180 15 C 3.704435 4.956024 3.407187 2.963252 4.426748 16 C 2.871540 4.340156 3.877742 3.768026 4.963566 17 O 3.408324 4.982967 3.999663 3.545117 5.070804 18 O 4.652427 5.832689 3.985976 3.304874 4.833662 19 O 3.042138 4.542259 4.549863 4.468610 5.581842 20 H 4.419311 5.047679 3.526785 3.695480 4.414184 21 H 3.790896 4.481673 4.089986 4.496911 5.066471 22 H 4.283905 3.668293 3.935906 4.909181 4.353435 23 H 4.914840 4.393242 3.420404 4.278640 3.651806 11 12 13 14 15 11 H 0.000000 12 H 4.827708 0.000000 13 C 2.658283 3.709918 0.000000 14 C 3.742094 2.640729 1.424907 0.000000 15 C 3.358816 4.672346 1.456245 2.343426 0.000000 16 C 4.712459 3.241549 2.329834 1.498148 2.305616 17 O 4.570084 4.412351 2.340434 2.332088 1.466421 18 O 3.551982 5.916643 2.546957 3.665361 1.349337 19 O 5.657407 3.256137 3.368310 2.317670 3.326704 20 H 2.586801 4.362763 1.085904 2.167248 2.157383 21 H 4.317839 2.654366 2.169799 1.071499 3.244964 22 H 4.208745 2.445065 3.912114 3.397753 5.302542 23 H 2.434300 4.227025 3.443515 3.881831 4.763526 16 17 18 19 20 16 C 0.000000 17 O 1.360577 0.000000 18 O 3.584686 2.476967 0.000000 19 O 1.071328 2.138423 4.545640 0.000000 20 H 3.262135 3.234553 2.897101 4.284504 0.000000 21 H 2.254127 3.224356 4.528301 2.814560 2.483876 22 H 4.704585 5.647946 6.380318 5.119981 3.963994 23 H 5.292622 5.704253 5.409454 6.084656 3.062465 21 22 23 21 H 0.000000 22 H 3.007855 0.000000 23 H 3.856400 2.452338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346724 0.581098 -0.846410 2 6 0 -1.494470 1.304303 0.067949 3 6 0 -1.425671 -1.406616 0.029408 4 6 0 -2.298545 -0.726346 -0.877504 5 6 0 -1.345485 0.718038 1.435998 6 1 0 -0.446447 1.128703 1.921698 7 1 0 -2.207062 1.074178 2.024900 8 6 0 -1.315407 -0.851513 1.416840 9 1 0 -0.409797 -1.236059 1.910149 10 1 0 -2.171438 -1.262304 1.979664 11 1 0 -1.355934 -2.461184 -0.061803 12 1 0 -1.487115 2.364557 -0.019732 13 6 0 0.458192 -0.684069 -0.847471 14 6 0 0.385111 0.736869 -0.924636 15 6 0 1.692682 -1.055540 -0.170202 16 6 0 1.552951 1.245585 -0.136089 17 8 0 2.350298 0.198831 0.209908 18 8 0 2.184975 -2.271753 0.144734 19 8 0 1.762275 2.254170 0.158328 20 1 0 0.218862 -1.267768 -1.731328 21 1 0 0.069653 1.209536 -1.833032 22 1 0 -2.926017 1.140030 -1.571646 23 1 0 -2.840898 -1.310531 -1.609930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146392 0.7778559 0.6041111 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.3542191308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.591574394 A.U. after 16 cycles Convg = 0.7529D-08 -V/T = 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003030711 0.008391620 -0.078486234 2 6 0.011612781 -0.026279232 0.028108080 3 6 0.011895681 -0.011605127 -0.023743213 4 6 -0.001750039 0.009808503 0.075584214 5 6 0.005035143 0.011059996 0.003241463 6 1 -0.003843962 0.000247436 0.001865648 7 1 0.002761109 0.000824335 0.002435517 8 6 0.004056224 0.010094892 -0.003659437 9 1 -0.003728049 -0.001036633 -0.001278771 10 1 0.002555387 0.000636036 -0.003460677 11 1 0.004868291 -0.001422800 0.019351129 12 1 0.003181942 0.000791089 -0.016913112 13 6 -0.022089270 -0.021010848 0.019222267 14 6 -0.026878047 0.015153707 0.008119056 15 6 0.056137219 0.053072566 0.100910144 16 6 -0.098555951 -0.104687481 0.280196035 17 8 0.002917433 0.008740841 0.075222559 18 8 -0.045574554 -0.039316088 -0.147580984 19 8 0.086239894 0.098271676 -0.333149194 20 1 0.003093623 0.002902030 0.003609561 21 1 0.004787874 -0.005068422 -0.008212050 22 1 0.000091917 -0.004144039 -0.002219166 23 1 0.000154643 -0.005424058 0.000837166 ------------------------------------------------------------------- Cartesian Forces: Max 0.333149194 RMS 0.065124340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.357839214 RMS 0.023928593 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 6.19D-02 DEPred=-4.61D-02 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.47D+00 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.76513. Iteration 1 RMS(Cart)= 0.05282165 RMS(Int)= 0.00695254 Iteration 2 RMS(Cart)= 0.00416399 RMS(Int)= 0.00126373 Iteration 3 RMS(Cart)= 0.00007040 RMS(Int)= 0.00125963 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125963 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00002699 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00003403 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00003824 Iteration 5 RMS(Cart)= 0.00000335 RMS(Int)= 0.00004166 Iteration 6 RMS(Cart)= 0.00000245 RMS(Int)= 0.00004431 Iteration 7 RMS(Cart)= 0.00000179 RMS(Int)= 0.00004630 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00004779 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.00004889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72895 -0.00925 -0.05190 0.00000 -0.05243 2.67652 R2 2.47309 0.05961 0.11225 0.00000 0.11433 2.58741 R3 5.17292 -0.00329 0.03529 0.00000 0.03524 5.20816 R4 5.07321 -0.00113 -0.04643 0.00000 -0.04879 5.02442 R5 2.04750 0.00399 0.00640 0.00000 0.00640 2.05390 R6 2.82668 0.01226 0.04178 0.00000 0.04173 2.86841 R7 2.01048 0.01371 0.05514 0.00000 0.05415 2.06463 R8 4.15741 -0.00801 -0.00003 0.00000 -0.00002 4.15739 R9 4.65548 -0.00306 -0.11827 0.00000 -0.11907 4.53641 R10 2.70380 -0.00539 -0.02326 0.00000 -0.02164 2.68216 R11 2.83160 0.00933 0.03157 0.00000 0.03169 2.86330 R12 2.00462 0.01512 0.06724 0.00000 0.06731 2.07194 R13 4.15737 -0.00604 0.00001 0.00000 0.00006 4.15743 R14 4.56045 -0.00368 0.00604 0.00000 0.00553 4.56598 R15 5.21040 -0.00291 -0.02221 0.00000 -0.02062 5.18978 R16 5.12652 -0.00235 -0.11046 0.00000 -0.11068 5.01584 R17 2.04568 0.00410 0.00852 0.00000 0.00852 2.05420 R18 2.08112 -0.00366 -0.01334 0.00000 -0.01334 2.06778 R19 2.08381 -0.00262 -0.00731 0.00000 -0.00731 2.07650 R20 2.96679 0.00134 -0.05189 0.00000 -0.05238 2.91441 R21 5.53142 -0.00376 -0.09015 0.00000 -0.09065 5.44076 R22 2.07987 -0.00394 -0.01138 0.00000 -0.01138 2.06849 R23 2.08582 -0.00292 -0.01045 0.00000 -0.01045 2.07537 R24 5.44451 -0.00297 0.03441 0.00000 0.03484 5.47935 R25 5.02343 0.00251 0.04408 0.00000 0.04371 5.06713 R26 4.99025 0.00113 0.09745 0.00000 0.09842 5.08868 R27 2.69268 0.01609 0.02012 0.00000 0.01557 2.70825 R28 2.75190 0.00034 0.05766 0.00000 0.05804 2.80995 R29 2.05206 0.00156 -0.01394 0.00000 -0.01429 2.03777 R30 2.83109 0.01113 -0.03105 0.00000 -0.03343 2.79766 R31 2.02484 0.00828 0.02108 0.00000 0.02171 2.04655 R32 2.77113 -0.03895 -0.07656 0.00000 -0.07301 2.69813 R33 2.54988 -0.15928 -0.19975 0.00000 -0.19975 2.35012 R34 2.57112 0.04169 0.10382 0.00000 0.10539 2.67650 R35 2.02452 0.35784 0.25901 0.00000 0.25901 2.28353 A1 2.08706 -0.00660 -0.02345 0.00000 -0.02450 2.06256 A2 2.07259 0.00301 0.01988 0.00000 0.01953 2.09212 A3 1.59023 -0.00401 -0.00775 0.00000 -0.00879 1.58144 A4 1.76399 -0.00223 0.01922 0.00000 0.01838 1.78238 A5 2.11665 0.00332 0.00739 0.00000 0.00907 2.12572 A6 2.07726 0.00141 0.04730 0.00000 0.04768 2.12494 A7 1.68553 -0.00043 0.04142 0.00000 0.04148 1.72701 A8 2.02816 0.00228 0.02579 0.00000 0.02672 2.05488 A9 2.03866 -0.00208 0.01477 0.00000 0.01404 2.05270 A10 2.05475 -0.00125 -0.04794 0.00000 -0.04803 2.00672 A11 2.24902 -0.00019 -0.03880 0.00000 -0.03879 2.21023 A12 1.54114 -0.00073 0.03047 0.00000 0.03128 1.57242 A13 2.04391 0.00186 0.00102 0.00000 0.00116 2.04508 A14 2.04683 -0.00330 -0.00274 0.00000 -0.00251 2.04433 A15 2.02980 0.00135 -0.00108 0.00000 -0.00157 2.02823 A16 2.21943 -0.00109 0.00453 0.00000 0.00558 2.22501 A17 1.52044 -0.00142 0.04154 0.00000 0.04126 1.56170 A18 2.07418 -0.00596 -0.00258 0.00000 -0.00247 2.07171 A19 1.59203 -0.00431 -0.00954 0.00000 -0.00885 1.58318 A20 1.81422 -0.00336 -0.04325 0.00000 -0.04211 1.77211 A21 2.13739 0.00254 -0.02129 0.00000 -0.02142 2.11597 A22 2.06909 0.00323 0.02219 0.00000 0.02229 2.09138 A23 2.11363 0.00119 -0.00317 0.00000 -0.00316 2.11046 A24 1.71557 0.00065 -0.00153 0.00000 -0.00173 1.71384 A25 1.91614 0.00036 0.01312 0.00000 0.01300 1.92914 A26 1.85879 0.00079 0.00711 0.00000 0.00669 1.86548 A27 1.96339 0.00226 0.00417 0.00000 0.00441 1.96780 A28 1.85655 -0.00001 -0.00219 0.00000 -0.00212 1.85442 A29 1.94179 -0.00312 -0.00336 0.00000 -0.00332 1.93847 A30 1.44106 -0.00005 -0.01113 0.00000 -0.01115 1.42991 A31 1.92237 -0.00022 -0.01929 0.00000 -0.01903 1.90334 A32 2.66940 -0.00003 0.03696 0.00000 0.03703 2.70642 A33 1.55606 0.00151 -0.00438 0.00000 -0.00473 1.55133 A34 1.96087 0.00274 0.01029 0.00000 0.01022 1.97109 A35 1.92424 -0.00038 -0.00007 0.00000 -0.00010 1.92413 A36 1.85167 0.00078 0.01751 0.00000 0.01770 1.86937 A37 1.93863 -0.00301 -0.00073 0.00000 -0.00057 1.93806 A38 1.92943 -0.00017 -0.02718 0.00000 -0.02753 1.90190 A39 1.53407 0.00118 0.01793 0.00000 0.01830 1.55237 A40 1.85413 0.00008 -0.00020 0.00000 -0.00003 1.85410 A41 1.43643 -0.00015 0.00324 0.00000 0.00302 1.43945 A42 2.69011 0.00014 0.01020 0.00000 0.01023 2.70035 A43 1.88093 0.00135 -0.01769 0.00000 -0.01766 1.86327 A44 2.04514 -0.00107 -0.00265 0.00000 -0.00076 2.04438 A45 0.91749 0.00184 0.00022 0.00000 0.00041 0.91790 A46 0.81020 0.00080 0.00501 0.00000 0.00529 0.81549 A47 1.53421 0.00425 0.03117 0.00000 0.03083 1.56504 A48 2.58437 -0.00202 -0.00321 0.00000 -0.00087 2.58349 A49 0.80759 0.00473 0.01043 0.00000 0.01033 0.81792 A50 1.63980 -0.00169 -0.06455 0.00000 -0.06495 1.57485 A51 1.71279 -0.00302 0.01409 0.00000 0.01549 1.72828 A52 2.06323 0.00301 0.01076 0.00000 0.01147 2.07469 A53 2.27531 0.00453 -0.00469 0.00000 -0.00370 2.27161 A54 1.84474 -0.00216 -0.02223 0.00000 -0.02051 1.82424 A55 1.29824 -0.00150 0.03567 0.00000 0.03502 1.33327 A56 1.89974 -0.00387 -0.03743 0.00000 -0.03864 1.86109 A57 2.07219 0.00376 0.00564 0.00000 0.00608 2.07827 A58 2.01337 0.00033 0.04837 0.00000 0.04844 2.06180 A59 0.91038 0.00191 0.01250 0.00000 0.01281 0.92319 A60 0.81995 0.00026 -0.00741 0.00000 -0.00797 0.81198 A61 1.56369 0.00412 -0.01298 0.00000 -0.01056 1.55312 A62 2.46902 -0.00218 0.17094 0.00000 0.17211 2.64113 A63 1.85104 0.00145 0.01732 0.00000 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0.00000 -0.03097 1.41360 D75 -2.78485 -0.00147 -0.04838 0.00000 -0.04834 -2.83319 D76 0.03226 -0.00018 -0.04164 0.00000 -0.04147 -0.00922 D77 -2.82406 0.00332 0.02667 0.00000 0.02803 -2.79603 D78 -1.72263 0.00061 0.00517 0.00000 0.00539 -1.71724 D79 1.88198 -0.00259 0.08229 0.00000 0.08205 1.96403 D80 0.03818 -0.00123 0.02401 0.00000 0.02036 0.05854 D81 -2.22190 0.00057 0.04847 0.00000 0.04910 -2.17280 D82 -0.87478 0.00316 0.02196 0.00000 0.02359 -0.85119 D83 0.22665 0.00045 0.00046 0.00000 0.00095 0.22760 D84 -2.45193 -0.00275 0.07757 0.00000 0.07761 -2.37432 D85 1.98746 -0.00139 0.01929 0.00000 0.01592 2.00338 D86 -0.27261 0.00042 0.04375 0.00000 0.04465 -0.22796 D87 1.51192 0.00669 0.02857 0.00000 0.02986 1.54179 D88 2.61335 0.00398 0.00707 0.00000 0.00722 2.62057 D89 -0.06522 0.00078 0.08419 0.00000 0.08388 0.01866 D90 -1.90902 0.00214 0.02591 0.00000 0.02219 -1.88683 D91 2.11409 0.00395 0.05037 0.00000 0.05092 2.16501 D92 -1.53801 -0.00615 -0.00430 0.00000 -0.00392 -1.54193 D93 -2.62049 -0.00435 -0.00746 0.00000 -0.00742 -2.62790 D94 -0.06645 0.00082 0.08461 0.00000 0.08497 0.01851 D95 1.84806 -0.00380 0.03679 0.00000 0.03597 1.88403 D96 -2.26069 -0.00401 0.11735 0.00000 0.11741 -2.14328 D97 2.79744 -0.00292 -0.00057 0.00000 -0.00027 2.79717 D98 1.71496 -0.00113 -0.00372 0.00000 -0.00376 1.71120 D99 -2.01419 0.00405 0.08834 0.00000 0.08862 -1.92557 D100 -0.09968 -0.00057 0.04053 0.00000 0.03962 -0.06006 D101 2.07476 -0.00079 0.12108 0.00000 0.12107 2.19583 D102 0.85001 -0.00288 -0.01447 0.00000 -0.01400 0.83601 D103 -0.23247 -0.00109 -0.01762 0.00000 -0.01749 -0.24996 D104 2.32157 0.00408 0.07445 0.00000 0.07489 2.39646 D105 -2.04711 -0.00053 0.02663 0.00000 0.02589 -2.02122 D106 0.12733 -0.00075 0.10718 0.00000 0.10733 0.23467 D107 -0.38523 -0.00092 -0.08414 0.00000 -0.08482 -0.47005 D108 0.09380 -0.00140 -0.12674 0.00000 -0.12689 -0.03310 D109 0.52516 0.00091 -0.07358 0.00000 -0.07331 0.45185 D110 0.09556 0.00023 -0.15551 0.00000 -0.15573 -0.06017 D111 2.13049 -0.00190 0.13244 0.00000 0.13368 2.26417 D112 -1.66535 -0.00344 -0.03850 0.00000 -0.03867 -1.70402 D113 0.03717 0.00029 -0.05157 0.00000 -0.05114 -0.01397 D114 0.51620 -0.00020 -0.09418 0.00000 -0.09321 0.42298 D115 0.94756 0.00212 -0.04102 0.00000 -0.03963 0.90793 D116 0.51796 0.00144 -0.12295 0.00000 -0.12205 0.39591 D117 2.55289 -0.00069 0.16501 0.00000 0.16736 2.72025 D118 -1.24296 -0.00223 -0.00594 0.00000 -0.00498 -1.24794 D119 -0.87478 -0.00222 -0.05590 0.00000 -0.05704 -0.93182 D120 -0.39575 -0.00271 -0.09850 0.00000 -0.09911 -0.49487 D121 0.03560 -0.00039 -0.04534 0.00000 -0.04553 -0.00992 D122 -0.39399 -0.00107 -0.12727 0.00000 -0.12795 -0.52194 D123 1.64094 -0.00320 0.16068 0.00000 0.16146 1.80240 D124 -2.15491 -0.00474 -0.01026 0.00000 -0.01089 -2.16579 D125 -0.32120 -0.00184 -0.13896 0.00000 -0.13972 -0.46093 D126 0.15782 -0.00233 -0.18157 0.00000 -0.18180 -0.02398 D127 0.58918 -0.00002 -0.12841 0.00000 -0.12821 0.46097 D128 0.15958 -0.00069 -0.21034 0.00000 -0.21063 -0.05105 D129 2.19451 -0.00282 0.07761 0.00000 0.07878 2.27329 D130 -1.60133 -0.00436 -0.09333 0.00000 -0.09357 -1.69490 D131 -2.61994 0.00211 -0.04682 0.00000 -0.04832 -2.66826 D132 -2.14091 0.00162 -0.08943 0.00000 -0.09040 -2.23131 D133 -1.70955 0.00393 -0.03627 0.00000 -0.03681 -1.74636 D134 -2.13915 0.00326 -0.11820 0.00000 -0.11923 -2.25839 D135 -0.10422 0.00112 0.16975 0.00000 0.17018 0.06595 D136 2.38312 -0.00041 -0.00119 0.00000 -0.00217 2.38095 D137 1.31265 0.00205 -0.08490 0.00000 -0.08564 1.22701 D138 1.79168 0.00157 -0.12750 0.00000 -0.12772 1.66396 D139 2.22304 0.00388 -0.07434 0.00000 -0.07413 2.14891 D140 1.79344 0.00320 -0.15627 0.00000 -0.15655 1.63689 D141 -2.45482 0.00107 0.13168 0.00000 0.13286 -2.32196 D142 0.03253 -0.00047 -0.03926 0.00000 -0.03949 -0.00696 D143 -2.10242 0.00129 -0.09765 0.00000 -0.09836 -2.20078 D144 0.98886 0.00157 -0.01475 0.00000 -0.01454 0.97433 D145 -2.02931 -0.00022 -0.14355 0.00000 -0.14406 -2.17337 D146 1.06197 0.00006 -0.06064 0.00000 -0.06024 1.00174 D147 -1.65734 0.00275 -0.08102 0.00000 -0.08169 -1.73903 D148 1.43394 0.00302 0.00189 0.00000 0.00213 1.43608 D149 -2.47333 -0.00156 -0.09576 0.00000 -0.09685 -2.57019 D150 0.61795 -0.00129 -0.01285 0.00000 -0.01303 0.60492 D151 0.03615 -0.00088 -0.15168 0.00000 -0.15264 -0.11649 D152 3.12743 -0.00060 -0.06877 0.00000 -0.06882 3.05862 D153 2.41623 0.00099 -0.13501 0.00000 -0.13645 2.27978 D154 -0.77567 0.00126 -0.05210 0.00000 -0.05263 -0.82830 D155 2.05940 0.00082 0.12545 0.00000 0.11921 2.17861 D156 -1.05564 0.00199 0.10180 0.00000 0.09675 -0.95889 D157 2.13157 -0.00214 0.04094 0.00000 0.03920 2.17076 D158 -0.98347 -0.00097 0.01730 0.00000 0.01673 -0.96674 D159 1.70233 -0.00462 -0.01437 0.00000 -0.01363 1.68870 D160 -1.41271 -0.00345 -0.03801 0.00000 -0.03609 -1.44880 D161 2.50459 -0.00012 0.02656 0.00000 0.02428 2.52887 D162 -0.61045 0.00105 0.00291 0.00000 0.00181 -0.60863 D163 0.14124 -0.00290 -0.13349 0.00000 -0.13300 0.00825 D164 -2.97379 -0.00173 -0.15713 0.00000 -0.15546 -3.12926 D165 -2.33252 -0.00288 0.00231 0.00000 0.00336 -2.32916 D166 0.83562 -0.00171 -0.02133 0.00000 -0.01910 0.81652 D167 0.05501 -0.00028 0.06910 0.00000 0.06965 0.12466 D168 -3.04080 -0.00093 -0.00728 0.00000 -0.00717 -3.04797 D169 -0.12096 0.00157 0.03774 0.00000 0.03749 -0.08347 D170 2.99580 0.00067 0.05969 0.00000 0.05866 3.05446 Item Value Threshold Converged? Maximum Force 0.357839 0.000450 NO RMS Force 0.023987 0.000300 NO Maximum Displacement 0.506932 0.001800 NO RMS Displacement 0.054810 0.001200 NO Predicted change in Energy=-1.627055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290695 -0.894355 -0.681197 2 6 0 -1.493286 0.060921 -1.357688 3 6 0 -1.476205 0.063883 1.361870 4 6 0 -2.285832 -0.887377 0.687976 5 6 0 -1.414572 1.458425 -0.770498 6 1 0 -0.545525 1.992635 -1.166352 7 1 0 -2.299366 2.004360 -1.126218 8 6 0 -1.409715 1.457842 0.771733 9 1 0 -0.538546 1.993310 1.162223 10 1 0 -2.292202 2.003499 1.131743 11 1 0 -1.433072 -0.001536 2.455487 12 1 0 -1.467049 0.016932 -2.449040 13 6 0 0.457411 -0.759724 0.711585 14 6 0 0.459929 -0.726338 -0.721169 15 6 0 1.683060 -0.044737 1.156139 16 6 0 1.715504 -0.081486 -1.167777 17 8 0 2.454968 0.253899 -0.007284 18 8 0 2.051645 0.240430 2.309154 19 8 0 2.122261 0.161779 -2.279342 20 1 0 0.193206 -1.676596 1.213942 21 1 0 0.199097 -1.637832 -1.244625 22 1 0 -2.825721 -1.651762 -1.248102 23 1 0 -2.814558 -1.647511 1.257439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416352 0.000000 3 C 2.399112 2.719613 0.000000 4 C 1.369200 2.390008 1.419339 0.000000 5 C 2.512198 1.517895 2.548634 2.896381 0.000000 6 H 3.408183 2.160181 3.313330 3.842092 1.094223 7 H 2.932690 2.116673 3.260924 3.413741 1.098838 8 C 2.901718 2.548099 1.515191 2.504925 1.542238 9 H 3.847965 3.315962 2.154472 3.402392 2.188363 10 H 3.418233 3.257169 2.116818 2.924745 2.164685 11 H 3.372156 3.814162 1.096421 2.153139 3.541018 12 H 2.152697 1.092553 3.811210 3.365865 2.213179 13 C 3.083838 2.959825 2.200016 2.746313 3.258999 14 C 2.756040 2.199995 2.951629 3.090441 2.879127 15 C 4.459640 4.052118 3.167820 4.084278 3.945472 16 C 4.116691 3.217558 4.075200 4.483745 3.510916 17 O 4.928891 4.177265 4.167111 4.925554 4.123920 18 O 5.393131 5.103380 3.657082 4.765908 4.793999 19 O 4.810786 3.732532 5.120250 5.416363 4.057966 20 H 3.220748 3.532209 2.416213 2.654268 4.043675 21 H 2.658811 2.400563 3.535009 3.236202 3.523568 22 H 1.086876 2.172712 3.402438 2.150387 3.448581 23 H 2.144758 3.391665 2.175078 1.087034 3.964761 6 7 8 9 10 6 H 0.000000 7 H 1.754340 0.000000 8 C 2.188379 2.166190 0.000000 9 H 2.328585 2.887485 1.094597 0.000000 10 H 2.886563 2.257973 1.098241 1.753951 0.000000 11 H 4.228733 4.195557 2.228309 2.540102 2.551582 12 H 2.529407 2.528336 3.528865 4.220119 4.177240 13 C 3.479656 4.314800 2.899548 2.962128 3.920754 14 C 2.932906 3.903138 3.239593 3.455517 4.296454 15 C 3.809388 5.026696 3.459880 3.014831 4.471977 16 C 3.068262 4.524563 3.987258 3.848950 5.069188 17 O 3.656447 5.188432 4.122150 3.654371 5.185953 18 O 4.679173 5.817606 3.978288 3.331236 4.833603 19 O 3.421675 4.927026 4.843933 4.720039 5.874940 20 H 4.435626 5.023814 3.548184 3.742505 4.441521 21 H 3.706869 4.418360 4.029538 4.418396 5.011287 22 H 4.299722 3.695827 3.969187 4.932280 4.394228 23 H 4.926859 4.391288 3.442777 4.294750 3.690329 11 12 13 14 15 11 H 0.000000 12 H 4.904680 0.000000 13 C 2.681412 3.781044 0.000000 14 C 3.768280 2.692811 1.433145 0.000000 15 C 3.376456 4.787933 1.486960 2.341989 0.000000 16 C 4.800829 3.432196 2.361102 1.480460 2.324432 17 O 4.609484 4.626073 2.352539 2.334669 1.427787 18 O 3.496172 5.922126 2.468627 3.556833 1.243632 19 O 5.923316 3.596237 3.544931 2.445404 3.469592 20 H 2.644247 4.363705 1.078342 2.172277 2.210423 21 H 4.362599 2.639110 2.159759 1.082987 3.240951 22 H 4.287107 2.464301 3.926202 3.453920 5.356492 23 H 2.460296 4.280670 3.433934 3.935189 4.775743 16 17 18 19 20 16 C 0.000000 17 O 1.416345 0.000000 18 O 3.507944 2.351326 0.000000 19 O 1.208390 2.298136 4.589714 0.000000 20 H 3.245666 3.214618 2.885875 4.393621 0.000000 21 H 2.174306 3.193527 4.425963 2.829805 2.458880 22 H 4.805720 5.749509 6.326386 5.369815 3.895664 23 H 5.371738 5.743065 5.324506 6.336760 3.008219 21 22 23 21 H 0.000000 22 H 3.024852 0.000000 23 H 3.916955 2.505569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323419 0.718979 -0.909624 2 6 0 -1.511406 1.371964 0.049698 3 6 0 -1.518895 -1.347293 0.006345 4 6 0 -2.330876 -0.650103 -0.925931 5 6 0 -1.425501 0.760349 1.436260 6 1 0 -0.548164 1.139294 1.969180 7 1 0 -2.302121 1.114559 1.996186 8 6 0 -1.434598 -0.781629 1.409457 9 1 0 -0.562238 -1.188923 1.930268 10 1 0 -2.315386 -1.143034 1.956935 11 1 0 -1.486241 -2.439976 -0.078017 12 1 0 -1.475696 2.463631 0.024003 13 6 0 0.413074 -0.700272 -0.823672 14 6 0 0.428848 0.731625 -0.765997 15 6 0 1.641003 -1.167833 -0.127520 16 6 0 1.694132 1.155990 -0.125113 17 8 0 2.426043 -0.016581 0.183781 18 8 0 2.001683 -2.328776 0.134669 19 8 0 2.113085 2.259586 0.133270 20 1 0 0.136142 -1.184551 -1.746496 21 1 0 0.164613 1.272848 -1.666063 22 1 0 -2.860053 1.303452 -1.652399 23 1 0 -2.871512 -1.201797 -1.690777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055138 0.7446671 0.5790443 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.9104003266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.658161536 A.U. after 15 cycles Convg = 0.4847D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005604831 0.005301738 -0.009234635 2 6 0.016819128 0.000326149 0.000205222 3 6 0.014563533 -0.005592709 -0.000253622 4 6 -0.004987272 0.002584047 0.010231668 5 6 0.000485791 0.001000259 -0.004881233 6 1 -0.000360721 -0.000468453 -0.001218821 7 1 0.000720404 0.000156667 -0.001021688 8 6 0.002942278 0.002772907 0.005785960 9 1 -0.000384442 -0.000064674 0.001053947 10 1 0.000557380 -0.000035155 0.001546501 11 1 0.003226127 0.001021110 -0.005902661 12 1 0.003821606 -0.001145664 0.003213541 13 6 -0.015399436 0.003638580 -0.001976443 14 6 -0.021575203 -0.017075359 -0.004043005 15 6 0.017197158 0.011184624 0.044173157 16 6 0.000740251 0.011128578 -0.002751656 17 8 -0.010808421 0.007196158 0.011601435 18 8 -0.013917442 -0.012903776 -0.064266727 19 8 -0.001782427 -0.004393532 0.015452016 20 1 0.004860760 -0.000298192 0.006112590 21 1 0.004061290 0.001427678 -0.004410953 22 1 0.002421888 -0.002967001 0.000933336 23 1 0.002402600 -0.002793982 -0.000347930 ------------------------------------------------------------------- Cartesian Forces: Max 0.064266727 RMS 0.011842719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066667773 RMS 0.004537615 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00179 0.00194 0.00294 0.00435 Eigenvalues --- 0.00552 0.00570 0.00618 0.00710 0.00834 Eigenvalues --- 0.01014 0.01101 0.01281 0.01426 0.01697 Eigenvalues --- 0.01838 0.02048 0.02135 0.02199 0.02272 Eigenvalues --- 0.02594 0.02675 0.02891 0.02939 0.03068 Eigenvalues --- 0.03315 0.03575 0.04251 0.04454 0.04837 Eigenvalues --- 0.05420 0.05821 0.05928 0.07158 0.08781 Eigenvalues --- 0.09023 0.09862 0.10018 0.12084 0.13929 Eigenvalues --- 0.15379 0.17242 0.21091 0.23737 0.24895 Eigenvalues --- 0.25949 0.27579 0.28441 0.28685 0.29203 Eigenvalues --- 0.29471 0.29742 0.30510 0.35090 0.39614 Eigenvalues --- 0.40051 0.40224 0.45781 0.51847 0.83146 Eigenvalues --- 1.576331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58502826D-02 EMin= 6.90200285D-04 Quartic linear search produced a step of -0.02965. Iteration 1 RMS(Cart)= 0.03544917 RMS(Int)= 0.00241904 Iteration 2 RMS(Cart)= 0.00153566 RMS(Int)= 0.00131622 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00131619 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131619 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001107 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001240 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67652 0.00359 -0.00046 -0.02427 -0.02544 2.65108 R2 2.58741 0.01012 0.00096 0.08317 0.08097 2.66838 R3 5.20816 -0.00267 0.00032 -0.02463 -0.02442 5.18374 R4 5.02442 -0.00095 -0.00035 0.04722 0.04781 5.07223 R5 2.05390 0.00039 0.00006 0.00105 0.00111 2.05501 R6 2.86841 0.00082 0.00038 0.00214 0.00195 2.87036 R7 2.06463 -0.00103 0.00053 0.00462 0.00593 2.07056 R8 4.15739 -0.00500 0.00000 0.00000 -0.00002 4.15737 R9 4.53641 -0.00239 -0.00105 0.03220 0.03118 4.56759 R10 2.68216 0.00274 -0.00026 -0.01896 -0.02029 2.66187 R11 2.86330 0.00190 0.00028 0.00572 0.00549 2.86879 R12 2.07194 -0.00288 0.00061 0.00457 0.00589 2.07783 R13 4.15743 -0.00477 0.00000 0.00000 -0.00005 4.15738 R14 4.56598 -0.00209 0.00007 0.04602 0.04633 4.61231 R15 5.18978 -0.00189 -0.00025 -0.01728 -0.01772 5.17206 R16 5.01584 0.00001 -0.00100 0.06671 0.06664 5.08248 R17 2.05420 0.00060 0.00008 0.00146 0.00154 2.05574 R18 2.06778 -0.00008 -0.00012 -0.00055 -0.00067 2.06711 R19 2.07650 -0.00017 -0.00007 -0.00198 -0.00204 2.07446 R20 2.91441 0.00681 -0.00046 0.01077 0.01060 2.92501 R21 5.44076 -0.00333 -0.00081 -0.00432 -0.00437 5.43639 R22 2.06849 0.00004 -0.00010 -0.00054 -0.00064 2.06785 R23 2.07537 0.00004 -0.00010 -0.00181 -0.00191 2.07347 R24 5.47935 -0.00320 0.00030 0.00306 0.00408 5.48344 R25 5.06713 -0.00467 0.00041 -0.05929 -0.05989 5.00724 R26 5.08868 -0.00417 0.00086 -0.06202 -0.06211 5.02657 R27 2.70825 -0.00508 0.00032 0.02660 0.03467 2.74292 R28 2.80995 -0.00402 0.00051 0.01009 0.01215 2.82210 R29 2.03777 0.00263 -0.00012 0.00440 0.00426 2.04203 R30 2.79766 -0.00160 -0.00021 0.00165 0.00266 2.80032 R31 2.04655 0.00089 0.00017 0.00391 0.00410 2.05065 R32 2.69813 -0.01623 -0.00080 -0.08695 -0.09165 2.60648 R33 2.35012 -0.06667 -0.00182 -0.05165 -0.05347 2.29665 R34 2.67650 -0.00420 0.00090 -0.01219 -0.01544 2.66106 R35 2.28353 -0.01570 0.00236 -0.04940 -0.04704 2.23649 A1 2.06256 -0.00145 -0.00018 -0.00896 -0.00808 2.05449 A2 2.09212 0.00047 0.00019 0.00687 0.00736 2.09948 A3 1.58144 -0.00155 -0.00004 -0.00693 -0.00592 1.57552 A4 1.78238 -0.00110 0.00020 0.00701 0.00796 1.79033 A5 2.12572 0.00082 0.00002 -0.00105 -0.00329 2.12244 A6 2.12494 -0.00001 0.00042 -0.03633 -0.03638 2.08856 A7 1.72701 -0.00039 0.00038 -0.04032 -0.03954 1.68747 A8 2.05488 0.00052 0.00021 0.01283 0.01187 2.06675 A9 2.05270 -0.00171 0.00016 0.00260 0.00275 2.05545 A10 2.00672 0.00085 -0.00043 0.01297 0.01230 2.01902 A11 2.21023 0.00068 -0.00035 -0.00571 -0.00630 2.20393 A12 1.57242 -0.00059 0.00025 -0.05449 -0.05438 1.51804 A13 2.04508 0.00072 0.00001 0.01094 0.00990 2.05498 A14 2.04433 -0.00040 -0.00003 0.00927 0.00928 2.05361 A15 2.02823 -0.00086 0.00000 0.00431 0.00418 2.03241 A16 2.22501 0.00071 0.00001 -0.00394 -0.00420 2.22081 A17 1.56170 -0.00014 0.00039 -0.04806 -0.04785 1.51386 A18 2.07171 -0.00143 -0.00003 -0.00877 -0.00792 2.06379 A19 1.58318 -0.00135 -0.00011 -0.00387 -0.00295 1.58022 A20 1.77211 -0.00060 -0.00043 0.00891 0.00914 1.78125 A21 2.11597 0.00089 -0.00019 -0.00191 -0.00409 2.11188 A22 2.09138 0.00037 0.00020 0.00688 0.00729 2.09867 A23 2.11046 0.00011 -0.00003 -0.03794 -0.03847 2.07199 A24 1.71384 -0.00056 -0.00001 -0.04123 -0.04087 1.67297 A25 1.92914 -0.00036 0.00012 -0.00962 -0.00943 1.91971 A26 1.86548 0.00010 0.00008 0.00905 0.00920 1.87468 A27 1.96780 -0.00003 0.00003 0.00225 0.00241 1.97021 A28 1.85442 -0.00053 -0.00002 -0.00410 -0.00390 1.85052 A29 1.93847 -0.00092 -0.00003 0.00090 0.00092 1.93940 A30 1.42991 0.00061 -0.00010 -0.00989 -0.01003 1.41988 A31 1.90334 0.00181 -0.00018 0.00163 0.00086 1.90420 A32 2.70642 -0.00059 0.00033 0.00878 0.00880 2.71523 A33 1.55133 -0.00109 -0.00003 -0.00026 0.00036 1.55168 A34 1.97109 -0.00055 0.00010 0.00041 0.00073 1.97181 A35 1.92413 0.00007 0.00000 -0.00668 -0.00669 1.91744 A36 1.86937 -0.00001 0.00015 0.00877 0.00898 1.87835 A37 1.93806 -0.00073 -0.00001 0.00168 0.00175 1.93981 A38 1.90190 0.00183 -0.00024 -0.00021 -0.00105 1.90085 A39 1.55237 -0.00110 0.00015 0.00312 0.00399 1.55636 A40 1.85410 -0.00054 -0.00001 -0.00387 -0.00366 1.85044 A41 1.43945 0.00058 0.00004 -0.00882 -0.00887 1.43059 A42 2.70035 -0.00063 0.00009 0.00637 0.00613 2.70648 A43 1.86327 0.00149 -0.00016 -0.00550 -0.00649 1.85678 A44 2.04438 -0.00121 -0.00008 -0.05835 -0.06027 1.98411 A45 0.91790 0.00153 0.00000 0.00210 0.00142 0.91932 A46 0.81549 0.00046 0.00004 0.00581 0.00588 0.82137 A47 1.56504 0.00108 0.00029 0.00111 0.00041 1.56545 A48 2.58349 -0.00042 -0.00010 -0.06187 -0.06552 2.51798 A49 0.81792 0.00027 0.00010 0.00651 0.00655 0.82447 A50 1.57485 0.00103 -0.00058 -0.00584 -0.00703 1.56782 A51 1.72828 -0.00221 0.00009 -0.08107 -0.08278 1.64550 A52 2.07469 0.00135 0.00008 0.02467 0.02402 2.09871 A53 2.27161 0.00119 -0.00007 0.00459 0.00378 2.27539 A54 1.82424 -0.00065 -0.00025 -0.04041 -0.04078 1.78345 A55 1.33327 0.00025 0.00034 0.00320 0.00350 1.33676 A56 1.86109 -0.00132 -0.00030 -0.02412 -0.02734 1.83375 A57 2.07827 0.00119 0.00004 0.04219 0.04181 2.12008 A58 2.06180 -0.00028 0.00044 0.01951 0.02216 2.08396 A59 0.92319 0.00151 0.00010 0.00248 0.00190 0.92510 A60 0.81198 0.00063 -0.00005 0.00391 0.00395 0.81593 A61 1.55312 0.00183 -0.00019 0.00963 0.00838 1.56151 A62 2.64113 -0.00103 0.00152 -0.06831 -0.06946 2.57167 A63 1.87132 0.00212 0.00007 0.00403 0.00321 1.87453 A64 2.10577 -0.00216 0.00169 -0.06646 -0.06580 2.03996 A65 0.81434 0.00081 0.00006 0.00920 0.00920 0.82354 A66 1.60446 0.00117 0.00043 0.00297 0.00264 1.60711 A67 1.78900 -0.00311 0.00158 -0.08712 -0.08695 1.70204 A68 2.06415 0.00142 -0.00038 0.01663 0.01522 2.07937 A69 2.27399 0.00217 0.00006 0.01461 0.01389 2.28788 A70 1.86827 -0.00104 0.00125 -0.04848 -0.04629 1.82198 A71 1.31793 -0.00001 -0.00053 -0.00731 -0.00809 1.30984 A72 1.88938 -0.00243 0.00010 -0.01470 -0.01780 1.87158 A73 2.05238 0.00156 -0.00039 0.04361 0.04294 2.09532 A74 2.00981 0.00077 -0.00088 0.01963 0.02068 2.03050 A75 1.87820 0.00384 0.00018 0.03120 0.03486 1.91306 A76 2.25459 0.00604 -0.00020 0.02288 0.02014 2.27472 A77 2.14990 -0.00983 -0.00001 -0.05232 -0.05474 2.09516 A78 1.87418 0.00028 -0.00014 0.00824 0.01141 1.88559 A79 2.27925 0.00306 0.00032 0.01113 0.00941 2.28867 A80 2.12974 -0.00334 -0.00018 -0.01950 -0.02157 2.10818 A81 1.91331 -0.00009 -0.00001 0.00440 0.00298 1.91629 D1 -0.67018 -0.00185 0.00036 0.00742 0.00789 -0.66229 D2 3.09226 -0.00160 0.00063 -0.04355 -0.04267 3.04959 D3 2.55007 0.00039 -0.00004 0.05172 0.05211 2.60218 D4 0.02932 0.00065 0.00022 0.00075 0.00155 0.03088 D5 -0.01018 0.00005 -0.00038 -0.00135 -0.00170 -0.01188 D6 -0.82907 0.00167 -0.00040 -0.00878 -0.00945 -0.83852 D7 -1.18493 0.00138 -0.00057 -0.00240 -0.00280 -1.18773 D8 -3.05406 0.00214 -0.00019 0.04311 0.04281 -3.01125 D9 0.80426 -0.00142 -0.00048 0.00651 0.00635 0.81061 D10 -0.01462 0.00020 -0.00050 -0.00091 -0.00141 -0.01603 D11 -0.37049 -0.00009 -0.00067 0.00546 0.00524 -0.36524 D12 -2.23961 0.00067 -0.00029 0.05097 0.05085 -2.18876 D13 1.15424 -0.00133 -0.00059 -0.00022 -0.00095 1.15329 D14 0.33536 0.00029 -0.00061 -0.00765 -0.00870 0.32666 D15 -0.02051 0.00001 -0.00078 -0.00127 -0.00205 -0.02256 D16 -1.88964 0.00077 -0.00040 0.04424 0.04356 -1.84608 D17 3.05116 -0.00226 0.00004 -0.04618 -0.04603 3.00512 D18 2.23227 -0.00064 0.00002 -0.05361 -0.05379 2.17848 D19 1.87641 -0.00093 -0.00015 -0.04724 -0.04714 1.82927 D20 0.00728 -0.00016 0.00023 -0.00172 -0.00153 0.00575 D21 -1.59839 -0.00033 0.00027 0.00511 0.00534 -1.59305 D22 -2.68135 -0.00025 0.00024 -0.00492 -0.00506 -2.68641 D23 0.02802 -0.00033 0.00094 0.00138 0.00220 0.03023 D24 -2.21223 0.00302 -0.00133 0.11346 0.10762 -2.10461 D25 2.43730 -0.00013 0.00006 0.03056 0.03122 2.46852 D26 1.35433 -0.00005 0.00003 0.02053 0.02083 1.37516 D27 -2.21948 -0.00014 0.00073 0.02683 0.02809 -2.19139 D28 1.82346 0.00322 -0.00154 0.13891 0.13350 1.95696 D29 2.81848 0.00072 0.00005 -0.00588 -0.00619 2.81230 D30 -1.45389 -0.00004 0.00013 -0.01062 -0.01056 -1.46445 D31 0.63725 0.00224 -0.00003 -0.00132 -0.00194 0.63532 D32 -0.92798 -0.00043 -0.00001 0.04016 0.04001 -0.88797 D33 1.08283 -0.00119 0.00007 0.03542 0.03563 1.11847 D34 -3.10921 0.00109 -0.00009 0.04472 0.04426 -3.06495 D35 0.99894 0.00006 -0.00032 -0.03164 -0.03197 0.96697 D36 3.00975 -0.00070 -0.00024 -0.03638 -0.03634 2.97340 D37 -1.18230 0.00158 -0.00040 -0.02708 -0.02772 -1.21001 D38 2.06393 -0.00078 -0.00016 -0.03841 -0.03921 2.02472 D39 0.68572 0.00171 0.00011 -0.00683 -0.00687 0.67885 D40 -2.55218 -0.00032 -0.00010 -0.05114 -0.05167 -2.60385 D41 -3.06372 0.00052 0.00008 0.03476 0.03464 -3.02907 D42 -0.01843 -0.00151 -0.00013 -0.00955 -0.01016 -0.02859 D43 -0.64580 -0.00205 0.00009 0.00392 0.00445 -0.64135 D44 -2.82507 -0.00073 0.00003 0.00657 0.00676 -2.81831 D45 1.44809 -0.00012 -0.00005 0.00973 0.00961 1.45770 D46 3.09804 -0.00103 0.00013 -0.03899 -0.03830 3.05975 D47 0.91877 0.00029 0.00008 -0.03634 -0.03599 0.88279 D48 -1.09125 0.00090 0.00000 -0.03317 -0.03314 -1.12439 D49 1.15391 -0.00054 -0.00046 0.03240 0.03209 1.18600 D50 -1.02536 0.00079 -0.00052 0.03505 0.03440 -0.99096 D51 -3.03539 0.00139 -0.00060 0.03822 0.03725 -2.99813 D52 1.60842 0.00011 0.00000 -0.00688 -0.00700 1.60142 D53 2.69874 -0.00068 0.00013 -0.00117 -0.00083 2.69791 D54 0.02812 -0.00034 0.00095 0.00135 0.00218 0.03029 D55 2.15904 -0.00152 0.00076 -0.10978 -0.10492 2.05412 D56 -2.44546 0.00024 -0.00033 -0.03043 -0.03136 -2.47682 D57 -1.35514 -0.00055 -0.00020 -0.02472 -0.02519 -1.38033 D58 2.25742 -0.00021 0.00062 -0.02220 -0.02219 2.23524 D59 -1.89484 -0.00139 0.00042 -0.13333 -0.12928 -2.02412 D60 0.92807 0.00010 -0.00072 0.02190 0.02152 0.94959 D61 0.00594 -0.00021 -0.00007 -0.00117 -0.00124 0.00470 D62 2.17761 -0.00110 -0.00001 -0.00840 -0.00818 2.16943 D63 -2.06918 -0.00108 -0.00016 -0.01227 -0.01226 -2.08144 D64 0.75479 -0.00135 -0.00011 -0.00002 -0.00009 0.75470 D65 -2.17020 0.00101 -0.00023 0.00915 0.00869 -2.16151 D66 0.00148 0.00012 -0.00017 0.00192 0.00174 0.00322 D67 2.03787 0.00013 -0.00032 -0.00195 -0.00234 2.03554 D68 -1.42134 -0.00013 -0.00027 0.01030 0.00984 -1.41150 D69 2.07509 0.00110 -0.00008 0.01263 0.01238 2.08748 D70 -2.03641 0.00021 -0.00001 0.00540 0.00544 -2.03098 D71 -0.00002 0.00023 -0.00017 0.00153 0.00136 0.00134 D72 2.82395 -0.00004 -0.00011 0.01378 0.01353 2.83748 D73 -0.75808 0.00131 -0.00035 -0.00166 -0.00203 -0.76011 D74 1.41360 0.00042 -0.00028 -0.00889 -0.00897 1.40463 D75 -2.83319 0.00043 -0.00044 -0.01275 -0.01305 -2.84624 D76 -0.00922 0.00016 -0.00038 -0.00050 -0.00088 -0.01010 D77 -2.79603 0.00040 0.00020 0.01259 0.01186 -2.78417 D78 -1.71724 0.00000 0.00004 0.01325 0.01292 -1.70433 D79 1.96403 -0.00111 0.00076 0.00257 0.00321 1.96724 D80 0.05854 0.00146 0.00033 0.02681 0.02919 0.08773 D81 -2.17280 0.00210 0.00042 0.06335 0.06366 -2.10914 D82 -0.85119 0.00004 0.00015 -0.01377 -0.01476 -0.86595 D83 0.22760 -0.00035 -0.00001 -0.01311 -0.01370 0.21390 D84 -2.37432 -0.00147 0.00070 -0.02379 -0.02341 -2.39772 D85 2.00338 0.00110 0.00028 0.00045 0.00258 2.00596 D86 -0.22796 0.00174 0.00037 0.03699 0.03705 -0.19091 D87 1.54179 0.00121 0.00022 0.01087 0.01019 1.55198 D88 2.62057 0.00081 0.00006 0.01153 0.01125 2.63182 D89 0.01866 -0.00031 0.00078 0.00085 0.00154 0.02020 D90 -1.88683 0.00226 0.00035 0.02509 0.02753 -1.85930 D91 2.16501 0.00290 0.00044 0.06163 0.06200 2.22701 D92 -1.54193 -0.00090 -0.00005 -0.00508 -0.00440 -1.54633 D93 -2.62790 -0.00044 -0.00007 -0.00953 -0.00934 -2.63725 D94 0.01851 -0.00031 0.00076 0.00082 0.00150 0.02001 D95 1.88403 -0.00159 0.00036 -0.02886 -0.02974 1.85429 D96 -2.14328 -0.00293 0.00107 -0.05525 -0.05429 -2.19757 D97 2.79717 -0.00028 -0.00001 -0.00694 -0.00619 2.79098 D98 1.71120 0.00018 -0.00003 -0.01139 -0.01114 1.70006 D99 -1.92557 0.00031 0.00080 -0.00105 -0.00030 -1.92586 D100 -0.06006 -0.00097 0.00040 -0.03073 -0.03154 -0.09159 D101 2.19583 -0.00231 0.00110 -0.05711 -0.05608 2.13974 D102 0.83601 0.00021 -0.00015 0.01763 0.01840 0.85441 D103 -0.24996 0.00066 -0.00016 0.01317 0.01345 -0.23651 D104 2.39646 0.00080 0.00066 0.02352 0.02430 2.42075 D105 -2.02122 -0.00048 0.00026 -0.00616 -0.00694 -2.02816 D106 0.23467 -0.00182 0.00097 -0.03255 -0.03149 0.20317 D107 -0.47005 -0.00070 -0.00075 -0.00290 -0.00310 -0.47315 D108 -0.03310 0.00063 -0.00115 -0.00115 -0.00216 -0.03526 D109 0.45185 0.00085 -0.00068 -0.00002 -0.00085 0.45100 D110 -0.06017 0.00044 -0.00141 -0.00184 -0.00320 -0.06337 D111 2.26417 -0.00231 0.00117 -0.09298 -0.09344 2.17072 D112 -1.70402 -0.00221 -0.00035 -0.03864 -0.03936 -1.74338 D113 -0.01397 0.00011 -0.00048 -0.00118 -0.00162 -0.01559 D114 0.42298 0.00144 -0.00089 0.00057 -0.00069 0.42229 D115 0.90793 0.00166 -0.00041 0.00169 0.00062 0.90855 D116 0.39591 0.00125 -0.00115 -0.00013 -0.00172 0.39419 D117 2.72025 -0.00151 0.00143 -0.09127 -0.09197 2.62828 D118 -1.24794 -0.00140 -0.00008 -0.03693 -0.03789 -1.28583 D119 -0.93182 -0.00142 -0.00047 -0.00336 -0.00310 -0.93492 D120 -0.49487 -0.00009 -0.00088 -0.00161 -0.00216 -0.49703 D121 -0.00992 0.00014 -0.00041 -0.00048 -0.00085 -0.01077 D122 -0.52194 -0.00028 -0.00114 -0.00230 -0.00320 -0.52514 D123 1.80240 -0.00303 0.00144 -0.09344 -0.09344 1.70895 D124 -2.16579 -0.00293 -0.00007 -0.03911 -0.03936 -2.20515 D125 -0.46093 -0.00091 -0.00124 -0.00804 -0.00868 -0.46961 D126 -0.02398 0.00042 -0.00165 -0.00629 -0.00775 -0.03172 D127 0.46097 0.00065 -0.00117 -0.00516 -0.00643 0.45454 D128 -0.05105 0.00023 -0.00191 -0.00698 -0.00878 -0.05983 D129 2.27329 -0.00252 0.00067 -0.09812 -0.09903 2.17426 D130 -1.69490 -0.00241 -0.00084 -0.04378 -0.04494 -1.73985 D131 -2.66826 0.00065 -0.00038 0.08444 0.08598 -2.58228 D132 -2.23131 0.00198 -0.00079 0.08619 0.08692 -2.14439 D133 -1.74636 0.00221 -0.00031 0.08732 0.08823 -1.65813 D134 -2.25839 0.00179 -0.00104 0.08550 0.08589 -2.17250 D135 0.06595 -0.00096 0.00153 -0.00564 -0.00436 0.06159 D136 2.38095 -0.00086 0.00002 0.04870 0.04972 2.43067 D137 1.22701 0.00134 -0.00075 0.03828 0.03844 1.26545 D138 1.66396 0.00267 -0.00115 0.04004 0.03937 1.70334 D139 2.14891 0.00290 -0.00068 0.04116 0.04069 2.18959 D140 1.63689 0.00248 -0.00141 0.03934 0.03834 1.67523 D141 -2.32196 -0.00027 0.00116 -0.05180 -0.05191 -2.37387 D142 -0.00696 -0.00017 -0.00035 0.00254 0.00217 -0.00479 D143 -2.20078 0.00139 -0.00087 0.08834 0.08706 -2.11372 D144 0.97433 -0.00012 -0.00014 0.03016 0.02963 1.00395 D145 -2.17337 0.00223 -0.00129 0.14440 0.13865 -2.03472 D146 1.00174 0.00071 -0.00056 0.08622 0.08122 1.08296 D147 -1.73903 0.00137 -0.00072 0.06142 0.06058 -1.67845 D148 1.43608 -0.00015 0.00001 0.00325 0.00315 1.43923 D149 -2.57019 0.00153 -0.00084 0.07051 0.06921 -2.50097 D150 0.60492 0.00001 -0.00011 0.01234 0.01178 0.61670 D151 -0.11649 0.00155 -0.00135 0.02612 0.02590 -0.09059 D152 3.05862 0.00003 -0.00062 -0.03206 -0.03153 3.02708 D153 2.27978 0.00162 -0.00119 0.08354 0.08286 2.36264 D154 -0.82830 0.00010 -0.00046 0.02536 0.02543 -0.80287 D155 2.17861 -0.00339 0.00133 -0.14451 -0.13774 2.04087 D156 -0.95889 -0.00253 0.00108 -0.10515 -0.09946 -1.05836 D157 2.17076 -0.00164 0.00042 -0.08254 -0.08141 2.08935 D158 -0.96674 -0.00078 0.00017 -0.04318 -0.04314 -1.00988 D159 1.68870 -0.00110 -0.00015 -0.05321 -0.05322 1.63548 D160 -1.44880 -0.00024 -0.00040 -0.01385 -0.01494 -1.46375 D161 2.52887 -0.00093 0.00031 -0.06326 -0.06200 2.46686 D162 -0.60863 -0.00007 0.00006 -0.02390 -0.02373 -0.63237 D163 0.00825 -0.00063 -0.00123 -0.02158 -0.02293 -0.01468 D164 -3.12926 0.00023 -0.00148 0.01778 0.01534 -3.11391 D165 -2.32916 -0.00121 -0.00001 -0.08763 -0.08738 -2.41654 D166 0.81652 -0.00035 -0.00026 -0.04827 -0.04911 0.76741 D167 0.12466 -0.00202 0.00061 -0.03940 -0.04033 0.08434 D168 -3.04797 -0.00027 -0.00007 0.01612 0.01178 -3.03619 D169 -0.08347 0.00168 0.00035 0.03813 0.03977 -0.04370 D170 3.05446 0.00093 0.00057 0.00296 0.00629 3.06075 Item Value Threshold Converged? Maximum Force 0.066668 0.000450 NO RMS Force 0.004490 0.000300 NO Maximum Displacement 0.205936 0.001800 NO RMS Displacement 0.036252 0.001200 NO Predicted change in Energy=-1.133928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303625 -0.883236 -0.704810 2 6 0 -1.494197 0.054247 -1.363638 3 6 0 -1.475010 0.054788 1.367431 4 6 0 -2.299076 -0.877513 0.707217 5 6 0 -1.375877 1.448695 -0.773166 6 1 0 -0.488492 1.949323 -1.171247 7 1 0 -2.236733 2.029938 -1.128346 8 6 0 -1.368791 1.448334 0.774666 9 1 0 -0.479239 1.951738 1.165413 10 1 0 -2.227733 2.028652 1.134340 11 1 0 -1.395052 -0.019409 2.461545 12 1 0 -1.428355 -0.006138 -2.455683 13 6 0 0.437250 -0.822253 0.723982 14 6 0 0.437611 -0.784059 -0.727008 15 6 0 1.631185 -0.024168 1.133603 16 6 0 1.656256 -0.052800 -1.146636 17 8 0 2.345992 0.347330 0.014016 18 8 0 2.002377 0.326328 2.236513 19 8 0 2.056834 0.240744 -2.220897 20 1 0 0.191805 -1.725181 1.264500 21 1 0 0.192086 -1.676022 -1.294180 22 1 0 -2.818826 -1.656390 -1.269947 23 1 0 -2.809653 -1.654285 1.272332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402891 0.000000 3 C 2.420883 2.731137 0.000000 4 C 1.412046 2.409242 1.408600 0.000000 5 C 2.510636 1.518928 2.556357 2.907761 0.000000 6 H 3.396419 2.154012 3.317735 3.846796 1.093869 7 H 2.944561 2.123695 3.272666 3.438961 1.097757 8 C 2.915301 2.555690 1.518098 2.505901 1.547848 9 H 3.855282 3.320649 2.151927 3.395057 2.194333 10 H 3.444898 3.267452 2.125338 2.938251 2.168084 11 H 3.405511 3.827177 1.099538 2.152038 3.552331 12 H 2.144984 1.095694 3.823885 3.394317 2.224895 13 C 3.091531 2.976054 2.199992 2.736935 3.268958 14 C 2.743119 2.199985 2.957780 3.091147 2.876814 15 C 4.427245 4.001297 3.115984 4.044374 3.853247 16 C 4.070073 3.159732 4.017080 4.445399 3.404085 17 O 4.863121 4.090339 4.064156 4.853599 3.960425 18 O 5.353137 5.026046 3.594614 4.721279 4.661595 19 O 4.751364 3.657799 5.038313 5.366405 3.916449 20 H 3.288499 3.593895 2.440729 2.689534 4.084508 21 H 2.684109 2.417065 3.585957 3.293796 3.534660 22 H 1.087464 2.165571 3.419026 2.187685 3.459834 23 H 2.181667 3.405561 2.170541 1.087851 3.983499 6 7 8 9 10 6 H 0.000000 7 H 1.750625 0.000000 8 C 2.193740 2.170954 0.000000 9 H 2.336680 2.890714 1.094259 0.000000 10 H 2.889115 2.262704 1.097231 1.750461 0.000000 11 H 4.230241 4.218479 2.236184 2.530631 2.578640 12 H 2.521298 2.561427 3.543190 4.224504 4.203290 13 C 3.482890 4.326234 2.901709 2.954630 3.924052 14 C 2.919998 3.902790 3.240632 3.450574 4.298839 15 C 3.701355 4.929154 3.361094 2.891212 4.370963 16 C 2.934117 4.415144 3.885320 3.731498 4.961921 17 O 3.464899 5.013734 3.948469 3.446994 5.000093 18 O 4.522319 5.674029 3.841961 3.153986 4.691110 19 O 3.240323 4.778034 4.708140 4.563580 5.728154 20 H 4.460678 5.071926 3.570237 3.738964 4.467927 21 H 3.690721 4.434051 4.059318 4.434063 5.047558 22 H 4.294341 3.734689 3.990282 4.941987 4.439541 23 H 4.934051 4.434523 3.456877 4.294842 3.731179 11 12 13 14 15 11 H 0.000000 12 H 4.917359 0.000000 13 C 2.649720 3.775817 0.000000 14 C 3.756357 2.659945 1.451493 0.000000 15 C 3.304779 4.716364 1.493389 2.337505 0.000000 16 C 4.725523 3.351210 2.361619 1.481865 2.280556 17 O 4.485567 4.524384 2.348462 2.339034 1.379288 18 O 3.422382 5.822127 2.461018 3.530426 1.215336 19 O 5.823097 3.501802 3.524958 2.429776 3.391758 20 H 2.619292 4.406790 1.080594 2.216357 2.232128 21 H 4.401005 2.600660 2.204995 1.085156 3.270131 22 H 4.316349 2.462258 3.908141 3.414692 5.314490 23 H 2.467416 4.303774 3.396372 3.911442 4.732607 16 17 18 19 20 16 C 0.000000 17 O 1.408173 0.000000 18 O 3.421875 2.249001 0.000000 19 O 1.183498 2.256060 4.458564 0.000000 20 H 3.279490 3.240299 2.903734 4.414883 0.000000 21 H 2.190985 3.231817 4.444362 2.830209 2.559153 22 H 4.755320 5.686721 6.282549 5.317470 3.935995 23 H 5.325458 5.671904 5.292268 6.283031 3.002305 21 22 23 21 H 0.000000 22 H 3.011073 0.000000 23 H 3.949417 2.542297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342546 0.731264 -0.847843 2 6 0 -1.496881 1.370143 0.071280 3 6 0 -1.488280 -1.360522 0.021257 4 6 0 -2.343267 -0.680636 -0.868072 5 6 0 -1.330021 0.753754 1.449455 6 1 0 -0.423413 1.139714 1.924477 7 1 0 -2.167699 1.100947 2.068182 8 6 0 -1.328957 -0.793824 1.420575 9 1 0 -0.423141 -1.196613 1.883890 10 1 0 -2.167528 -1.161350 2.025257 11 1 0 -1.415329 -2.453338 -0.075779 12 1 0 -1.429053 2.462897 0.028476 13 6 0 0.393166 -0.707195 -0.913242 14 6 0 0.400549 0.742840 -0.848602 15 6 0 1.613845 -1.135250 -0.166970 16 6 0 1.646698 1.145038 -0.154863 17 8 0 2.346075 -0.024982 0.198515 18 8 0 1.993305 -2.245603 0.149521 19 8 0 2.061890 2.212429 0.143398 20 1 0 0.112825 -1.230229 -1.816308 21 1 0 0.124825 1.327101 -1.720485 22 1 0 -2.883434 1.312172 -1.591190 23 1 0 -2.884051 -1.229732 -1.635838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236598 0.7662560 0.5999010 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.5447148336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986756. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.666906561 A.U. after 14 cycles Convg = 0.7363D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007793488 0.001588957 0.025043382 2 6 0.016606588 0.001946703 -0.003376750 3 6 0.013976625 -0.003597591 0.002458881 4 6 -0.006204325 -0.000420167 -0.022539886 5 6 0.002088979 0.000168026 -0.003262987 6 1 0.000006026 0.000207254 -0.000730511 7 1 -0.000061272 -0.000444172 -0.001090984 8 6 0.003954356 0.000908878 0.003689274 9 1 0.000012659 0.000318500 0.000582551 10 1 -0.000151376 -0.000720876 0.001727499 11 1 0.001173981 0.001905146 -0.007808915 12 1 0.002076485 0.000608937 0.005180244 13 6 -0.010717730 0.005332551 -0.018694893 14 6 -0.016350908 -0.016835905 0.012451023 15 6 0.002387766 0.007026691 0.026700117 16 6 -0.013583350 0.002575698 0.026270174 17 8 -0.003406692 0.005545998 -0.006325023 18 8 -0.007568546 -0.009170555 -0.014104821 19 8 0.011016384 0.003733671 -0.028488426 20 1 0.004501045 0.000975452 0.003082292 21 1 0.004076667 0.002486090 -0.001387960 22 1 0.001923113 -0.002232161 0.002101274 23 1 0.002037013 -0.001907127 -0.001475555 ------------------------------------------------------------------- Cartesian Forces: Max 0.028488426 RMS 0.009469222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030516752 RMS 0.002977447 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.75D-03 DEPred=-1.13D-02 R= 7.71D-01 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.2000D+00 1.9497D+00 Trust test= 7.71D-01 RLast= 6.50D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00173 0.00229 0.00333 0.00494 Eigenvalues --- 0.00553 0.00569 0.00604 0.00702 0.00807 Eigenvalues --- 0.01000 0.01097 0.01286 0.01423 0.01836 Eigenvalues --- 0.01860 0.02016 0.02136 0.02181 0.02263 Eigenvalues --- 0.02600 0.02642 0.02880 0.02913 0.03066 Eigenvalues --- 0.03300 0.03552 0.04154 0.04426 0.04865 Eigenvalues --- 0.05500 0.05834 0.05930 0.08321 0.08809 Eigenvalues --- 0.09126 0.09759 0.09851 0.11960 0.14723 Eigenvalues --- 0.15912 0.17275 0.21106 0.23639 0.24556 Eigenvalues --- 0.25851 0.27263 0.28435 0.28678 0.28969 Eigenvalues --- 0.29451 0.29668 0.30330 0.34973 0.39127 Eigenvalues --- 0.40051 0.40176 0.45623 0.51178 0.55253 Eigenvalues --- 1.700221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.49264817D-02 EMin= 6.87726009D-04 Quartic linear search produced a step of 0.05583. Iteration 1 RMS(Cart)= 0.02777057 RMS(Int)= 0.00069649 Iteration 2 RMS(Cart)= 0.00057888 RMS(Int)= 0.00035097 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00035097 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00003690 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00004667 Iteration 4 RMS(Cart)= 0.00000594 RMS(Int)= 0.00005229 Iteration 5 RMS(Cart)= 0.00000424 RMS(Int)= 0.00005673 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00006008 Iteration 7 RMS(Cart)= 0.00000217 RMS(Int)= 0.00006254 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00006433 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00006563 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00006656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65108 0.00652 -0.00142 0.08211 0.08082 2.73190 R2 2.66838 -0.02114 0.00452 -0.20148 -0.19761 2.47077 R3 5.18374 -0.00152 -0.00136 -0.00275 -0.00427 5.17947 R4 5.07223 0.00091 0.00267 0.10037 0.10307 5.17530 R5 2.05501 -0.00042 0.00006 -0.00323 -0.00317 2.05184 R6 2.87036 -0.00115 0.00011 -0.02804 -0.02741 2.84295 R7 2.07056 -0.00244 0.00033 -0.03444 -0.03332 2.03724 R8 4.15737 -0.00456 0.00000 0.00000 0.00005 4.15742 R9 4.56759 -0.00184 0.00174 0.07522 0.07566 4.64325 R10 2.66187 0.00491 -0.00113 0.07871 0.07744 2.73931 R11 2.86879 -0.00045 0.00031 -0.02361 -0.02283 2.84596 R12 2.07783 -0.00434 0.00033 -0.04047 -0.03996 2.03787 R13 4.15738 -0.00441 0.00000 0.00000 0.00002 4.15740 R14 4.61231 -0.00166 0.00259 0.07627 0.07785 4.69016 R15 5.17206 -0.00127 -0.00099 0.00323 0.00197 5.17403 R16 5.08248 0.00098 0.00372 0.10051 0.10418 5.18666 R17 2.05574 -0.00036 0.00009 -0.00271 -0.00263 2.05311 R18 2.06711 0.00036 -0.00004 0.01037 0.01033 2.07745 R19 2.07446 0.00017 -0.00011 0.00866 0.00854 2.08300 R20 2.92501 0.00141 0.00059 0.13730 0.13815 3.06316 R21 5.43639 -0.00246 -0.00024 0.06478 0.06422 5.50061 R22 2.06785 0.00036 -0.00004 0.01010 0.01006 2.07791 R23 2.07347 0.00030 -0.00011 0.00933 0.00922 2.08269 R24 5.48344 -0.00294 0.00023 0.06090 0.06056 5.54400 R25 5.00724 -0.00499 -0.00334 -0.07911 -0.08232 4.92492 R26 5.02657 -0.00453 -0.00347 -0.07745 -0.08169 4.94488 R27 2.74292 -0.01250 0.00194 -0.04346 -0.04084 2.70209 R28 2.82210 -0.00234 0.00068 -0.00534 -0.00462 2.81747 R29 2.04203 0.00015 0.00024 0.00470 0.00556 2.04759 R30 2.80032 0.00084 0.00015 -0.00706 -0.00674 2.79358 R31 2.05065 -0.00172 0.00023 0.00123 0.00215 2.05279 R32 2.60648 0.00508 -0.00512 0.00635 0.00092 2.60740 R33 2.29665 -0.01776 -0.00299 -0.13831 -0.14130 2.15535 R34 2.66106 -0.00107 -0.00086 0.03570 0.03461 2.69567 R35 2.23649 0.03052 -0.00263 0.01580 0.01317 2.24966 A1 2.05449 0.00133 -0.00045 0.02610 0.02556 2.08005 A2 2.09948 0.00015 0.00041 -0.02563 -0.02549 2.07399 A3 1.57552 0.00081 -0.00033 0.01508 0.01498 1.59051 A4 1.79033 0.00027 0.00044 0.01624 0.01645 1.80679 A5 2.12244 -0.00167 -0.00018 -0.00555 -0.00643 2.11600 A6 2.08856 -0.00031 -0.00203 -0.04845 -0.05089 2.03767 A7 1.68747 -0.00003 -0.00221 -0.04657 -0.04860 1.63887 A8 2.06675 -0.00018 0.00066 -0.01395 -0.01351 2.05324 A9 2.05545 -0.00027 0.00015 -0.00043 -0.00101 2.05444 A10 2.01902 -0.00006 0.00069 0.02530 0.02650 2.04552 A11 2.20393 0.00078 -0.00035 0.02960 0.02915 2.23308 A12 1.51804 0.00022 -0.00304 -0.05141 -0.05438 1.46366 A13 2.05498 0.00036 0.00055 -0.00964 -0.00923 2.04575 A14 2.05361 0.00060 0.00052 0.01352 0.01343 2.06704 A15 2.03241 -0.00162 0.00023 0.00581 0.00657 2.03898 A16 2.22081 0.00071 -0.00023 0.02813 0.02759 2.24839 A17 1.51386 0.00065 -0.00267 -0.04191 -0.04437 1.46949 A18 2.06379 0.00129 -0.00044 0.02326 0.02271 2.08650 A19 1.58022 0.00087 -0.00016 0.01547 0.01534 1.59556 A20 1.78125 0.00054 0.00051 0.01568 0.01580 1.79705 A21 2.11188 -0.00165 -0.00023 -0.00245 -0.00313 2.10875 A22 2.09867 0.00017 0.00041 -0.02648 -0.02653 2.07214 A23 2.07199 -0.00012 -0.00215 -0.04859 -0.05104 2.02095 A24 1.67297 -0.00020 -0.00228 -0.04684 -0.04895 1.62401 A25 1.91971 0.00002 -0.00053 -0.00308 -0.00362 1.91610 A26 1.87468 0.00033 0.00051 -0.00121 -0.00041 1.87427 A27 1.97021 -0.00182 0.00013 -0.02237 -0.02222 1.94799 A28 1.85052 -0.00067 -0.00022 -0.00853 -0.00877 1.84175 A29 1.93940 0.00095 0.00005 0.00584 0.00587 1.94527 A30 1.41988 0.00095 -0.00056 0.01586 0.01534 1.43522 A31 1.90420 0.00126 0.00005 0.03047 0.03005 1.93425 A32 2.71523 -0.00057 0.00049 -0.02219 -0.02171 2.69352 A33 1.55168 -0.00126 0.00002 -0.01787 -0.01752 1.53416 A34 1.97181 -0.00213 0.00004 -0.02583 -0.02567 1.94615 A35 1.91744 0.00034 -0.00037 0.00132 0.00094 1.91839 A36 1.87835 0.00008 0.00050 -0.00483 -0.00407 1.87429 A37 1.93981 0.00102 0.00010 0.00737 0.00739 1.94720 A38 1.90085 0.00135 -0.00006 0.03024 0.02985 1.93070 A39 1.55636 -0.00130 0.00022 -0.01485 -0.01452 1.54184 A40 1.85044 -0.00059 -0.00020 -0.00707 -0.00741 1.84303 A41 1.43059 0.00081 -0.00050 0.01440 0.01398 1.44457 A42 2.70648 -0.00064 0.00034 -0.02570 -0.02527 2.68121 A43 1.85678 0.00060 -0.00036 0.00176 0.00164 1.85842 A44 1.98411 -0.00322 -0.00336 -0.03684 -0.04045 1.94366 A45 0.91932 0.00131 0.00008 0.00016 0.00030 0.91962 A46 0.82137 0.00085 0.00033 0.01737 0.01766 0.83903 A47 1.56545 -0.00093 0.00002 -0.01740 -0.01740 1.54805 A48 2.51798 -0.00191 -0.00366 -0.01869 -0.02271 2.49526 A49 0.82447 -0.00061 0.00037 -0.01090 -0.01074 0.81373 A50 1.56782 0.00139 -0.00039 0.01574 0.01526 1.58308 A51 1.64550 -0.00293 -0.00462 -0.02200 -0.02689 1.61860 A52 2.09871 0.00133 0.00134 0.02354 0.02405 2.12276 A53 2.27539 0.00002 0.00021 0.00305 0.00315 2.27854 A54 1.78345 -0.00320 -0.00228 -0.03314 -0.03562 1.74783 A55 1.33676 0.00135 0.00020 0.02240 0.02272 1.35948 A56 1.83375 0.00316 -0.00153 0.02783 0.02621 1.85996 A57 2.12008 -0.00121 0.00233 0.00720 0.00901 2.12909 A58 2.08396 -0.00134 0.00124 -0.04277 -0.04104 2.04292 A59 0.92510 0.00128 0.00011 -0.00108 -0.00094 0.92415 A60 0.81593 0.00124 0.00022 0.01581 0.01620 0.83213 A61 1.56151 -0.00074 0.00047 -0.01307 -0.01285 1.54865 A62 2.57167 -0.00229 -0.00388 -0.02105 -0.02532 2.54635 A63 1.87453 0.00080 0.00018 0.00670 0.00683 1.88137 A64 2.03996 -0.00393 -0.00367 -0.04014 -0.04375 1.99621 A65 0.82354 -0.00009 0.00051 -0.00559 -0.00527 0.81828 A66 1.60711 0.00117 0.00015 0.01699 0.01678 1.62389 A67 1.70204 -0.00369 -0.00485 -0.03050 -0.03525 1.66680 A68 2.07937 0.00147 0.00085 0.02108 0.02089 2.10026 A69 2.28788 0.00057 0.00078 0.00853 0.00899 2.29687 A70 1.82198 -0.00322 -0.00258 -0.02431 -0.02653 1.79544 A71 1.30984 0.00111 -0.00045 0.01348 0.01319 1.32303 A72 1.87158 0.00189 -0.00099 0.00882 0.00721 1.87879 A73 2.09532 -0.00072 0.00240 0.01559 0.01742 2.11274 A74 2.03050 -0.00028 0.00115 -0.02986 -0.02797 2.00253 A75 1.91306 -0.00211 0.00195 -0.02373 -0.02215 1.89091 A76 2.27472 -0.00398 0.00112 0.00030 0.00150 2.27622 A77 2.09516 0.00609 -0.00306 0.02313 0.02013 2.11530 A78 1.88559 -0.00105 0.00064 -0.01944 -0.01889 1.86670 A79 2.28867 -0.00115 0.00053 -0.00526 -0.00472 2.28395 A80 2.10818 0.00221 -0.00120 0.02490 0.02374 2.13192 A81 1.91629 -0.00171 0.00017 0.01116 0.01053 1.92682 D1 -0.66229 -0.00170 0.00044 -0.02663 -0.02659 -0.68889 D2 3.04959 -0.00074 -0.00238 -0.05474 -0.05729 2.99230 D3 2.60218 0.00016 0.00291 0.01945 0.02185 2.62403 D4 0.03088 0.00112 0.00009 -0.00866 -0.00885 0.02203 D5 -0.01188 0.00015 -0.00009 0.00011 0.00005 -0.01183 D6 -0.83852 0.00144 -0.00053 -0.00250 -0.00293 -0.84145 D7 -1.18773 0.00116 -0.00016 -0.00024 -0.00016 -1.18790 D8 -3.01125 0.00165 0.00239 0.04749 0.05027 -2.96098 D9 0.81061 -0.00108 0.00035 0.00384 0.00415 0.81476 D10 -0.01603 0.00022 -0.00008 0.00124 0.00117 -0.01486 D11 -0.36524 -0.00007 0.00029 0.00349 0.00393 -0.36131 D12 -2.18876 0.00043 0.00284 0.05122 0.05437 -2.13439 D13 1.15329 -0.00106 -0.00005 0.00067 0.00040 1.15370 D14 0.32666 0.00023 -0.00049 -0.00193 -0.00258 0.32408 D15 -0.02256 -0.00006 -0.00011 0.00032 0.00019 -0.02237 D16 -1.84608 0.00044 0.00243 0.04805 0.05063 -1.79545 D17 3.00512 -0.00160 -0.00257 -0.04807 -0.05094 2.95418 D18 2.17848 -0.00030 -0.00300 -0.05067 -0.05392 2.12456 D19 1.82927 -0.00059 -0.00263 -0.04842 -0.05115 1.77812 D20 0.00575 -0.00010 -0.00009 -0.00069 -0.00071 0.00504 D21 -1.59305 -0.00225 0.00030 -0.03304 -0.03261 -1.62566 D22 -2.68641 -0.00082 -0.00028 -0.02011 -0.01987 -2.70628 D23 0.03023 -0.00028 0.00012 -0.00183 -0.00177 0.02846 D24 -2.10461 -0.00063 0.00601 0.02428 0.02933 -2.07528 D25 2.46852 -0.00064 0.00174 -0.01575 -0.01383 2.45469 D26 1.37516 0.00079 0.00116 -0.00282 -0.00109 1.37407 D27 -2.19139 0.00133 0.00157 0.01545 0.01701 -2.17438 D28 1.95696 0.00098 0.00745 0.04157 0.04810 2.00506 D29 2.81230 0.00032 -0.00035 -0.00119 -0.00148 2.81082 D30 -1.46445 -0.00029 -0.00059 -0.01352 -0.01390 -1.47835 D31 0.63532 0.00040 -0.00011 0.00995 0.00956 0.64487 D32 -0.88797 -0.00068 0.00223 0.01846 0.02037 -0.86760 D33 1.11847 -0.00129 0.00199 0.00613 0.00795 1.12642 D34 -3.06495 -0.00060 0.00247 0.02961 0.03141 -3.03354 D35 0.96697 0.00013 -0.00178 -0.01108 -0.01286 0.95411 D36 2.97340 -0.00047 -0.00203 -0.02341 -0.02528 2.94813 D37 -1.21001 0.00021 -0.00155 0.00006 -0.00182 -1.21184 D38 2.02472 -0.00120 -0.00219 -0.05344 -0.05582 1.96889 D39 0.67885 0.00155 -0.00038 0.02566 0.02554 0.70439 D40 -2.60385 -0.00009 -0.00288 -0.01936 -0.02176 -2.62561 D41 -3.02907 -0.00016 0.00193 0.04502 0.04749 -2.98158 D42 -0.02859 -0.00181 -0.00057 0.00001 0.00019 -0.02840 D43 -0.64135 -0.00037 0.00025 -0.00438 -0.00392 -0.64527 D44 -2.81831 -0.00041 0.00038 0.00389 0.00426 -2.81404 D45 1.45770 0.00006 0.00054 0.01421 0.01474 1.47245 D46 3.05975 0.00061 -0.00214 -0.02608 -0.02785 3.03190 D47 0.88279 0.00058 -0.00201 -0.01781 -0.01966 0.86313 D48 -1.12439 0.00105 -0.00185 -0.00749 -0.00918 -1.13356 D49 1.18600 0.00065 0.00179 0.00855 0.01058 1.19658 D50 -0.99096 0.00062 0.00192 0.01682 0.01877 -0.97219 D51 -2.99813 0.00109 0.00208 0.02714 0.02925 -2.96889 D52 1.60142 0.00217 -0.00039 0.03119 0.03066 1.63208 D53 2.69791 0.00012 -0.00005 0.00905 0.00865 2.70656 D54 0.03029 -0.00028 0.00012 -0.00187 -0.00180 0.02849 D55 2.05412 0.00281 -0.00586 0.00991 0.00461 2.05873 D56 -2.47682 0.00071 -0.00175 0.01870 0.01673 -2.46008 D57 -1.38033 -0.00133 -0.00141 -0.00344 -0.00528 -1.38561 D58 2.23524 -0.00173 -0.00124 -0.01436 -0.01572 2.21951 D59 -2.02412 0.00136 -0.00722 -0.00257 -0.00931 -2.03343 D60 0.94959 0.00002 0.00120 0.02045 0.02111 0.97071 D61 0.00470 -0.00021 -0.00007 -0.00453 -0.00459 0.00011 D62 2.16943 -0.00057 -0.00046 -0.01653 -0.01685 2.15258 D63 -2.08144 0.00012 -0.00068 -0.00268 -0.00303 -2.08447 D64 0.75470 -0.00085 -0.00001 -0.02560 -0.02551 0.72919 D65 -2.16151 0.00041 0.00049 0.01186 0.01219 -2.14933 D66 0.00322 0.00004 0.00010 -0.00014 -0.00008 0.00314 D67 2.03554 0.00073 -0.00013 0.01371 0.01374 2.04928 D68 -1.41150 -0.00024 0.00055 -0.00921 -0.00874 -1.42024 D69 2.08748 -0.00008 0.00069 0.00044 0.00078 2.08826 D70 -2.03098 -0.00045 0.00030 -0.01157 -0.01148 -2.04246 D71 0.00134 0.00024 0.00008 0.00228 0.00234 0.00368 D72 2.83748 -0.00073 0.00076 -0.02063 -0.02014 2.81734 D73 -0.76011 0.00085 -0.00011 0.02136 0.02117 -0.73894 D74 1.40463 0.00048 -0.00050 0.00935 0.00890 1.41353 D75 -2.84624 0.00117 -0.00073 0.02320 0.02272 -2.82352 D76 -0.01010 0.00020 -0.00005 0.00028 0.00024 -0.00986 D77 -2.78417 -0.00096 0.00066 -0.02160 -0.02136 -2.80553 D78 -1.70433 -0.00001 0.00072 0.00339 0.00411 -1.70021 D79 1.96724 0.00077 0.00018 0.00769 0.00757 1.97481 D80 0.08773 -0.00101 0.00163 -0.00134 0.00099 0.08872 D81 -2.10914 0.00140 0.00355 0.04876 0.05256 -2.05658 D82 -0.86595 -0.00084 -0.00082 -0.02076 -0.02214 -0.88809 D83 0.21390 0.00011 -0.00076 0.00423 0.00333 0.21723 D84 -2.39772 0.00090 -0.00131 0.00853 0.00679 -2.39093 D85 2.00596 -0.00089 0.00014 -0.00050 0.00020 2.00616 D86 -0.19091 0.00152 0.00207 0.04960 0.05177 -0.13914 D87 1.55198 -0.00206 0.00057 -0.02930 -0.02889 1.52309 D88 2.63182 -0.00111 0.00063 -0.00432 -0.00342 2.62841 D89 0.02020 -0.00033 0.00009 -0.00001 0.00004 0.02024 D90 -1.85930 -0.00211 0.00154 -0.00904 -0.00654 -1.86585 D91 2.22701 0.00030 0.00346 0.04105 0.04503 2.27204 D92 -1.54633 0.00190 -0.00025 0.03387 0.03355 -1.51278 D93 -2.63725 0.00132 -0.00052 0.00530 0.00452 -2.63272 D94 0.02001 -0.00032 0.00008 -0.00001 0.00004 0.02005 D95 1.85429 0.00290 -0.00166 0.02873 0.02671 1.88099 D96 -2.19757 -0.00042 -0.00303 -0.03067 -0.03440 -2.23197 D97 2.79098 0.00072 -0.00035 0.02510 0.02493 2.81591 D98 1.70006 0.00014 -0.00062 -0.00347 -0.00410 1.69596 D99 -1.92586 -0.00150 -0.00002 -0.00879 -0.00858 -1.93445 D100 -0.09159 0.00172 -0.00176 0.01996 0.01809 -0.07350 D101 2.13974 -0.00160 -0.00313 -0.03944 -0.04302 2.09672 D102 0.85441 0.00078 0.00103 0.02743 0.02871 0.88311 D103 -0.23651 0.00020 0.00075 -0.00114 -0.00032 -0.23683 D104 2.42075 -0.00145 0.00136 -0.00645 -0.00481 2.41594 D105 -2.02816 0.00178 -0.00039 0.02229 0.02186 -2.00630 D106 0.20317 -0.00154 -0.00176 -0.03711 -0.03925 0.16392 D107 -0.47315 -0.00027 -0.00017 -0.00744 -0.00737 -0.48051 D108 -0.03526 0.00072 -0.00012 0.00348 0.00338 -0.03188 D109 0.45100 0.00093 -0.00005 -0.00987 -0.01009 0.44091 D110 -0.06337 -0.00006 -0.00018 -0.01530 -0.01514 -0.07851 D111 2.17072 -0.00241 -0.00522 -0.03575 -0.04111 2.12962 D112 -1.74338 -0.00143 -0.00220 -0.05583 -0.05827 -1.80165 D113 -0.01559 0.00026 -0.00009 0.00213 0.00200 -0.01359 D114 0.42229 0.00125 -0.00004 0.01305 0.01275 0.43504 D115 0.90855 0.00146 0.00003 -0.00029 -0.00072 0.90783 D116 0.39419 0.00047 -0.00010 -0.00572 -0.00577 0.38842 D117 2.62828 -0.00188 -0.00513 -0.02617 -0.03174 2.59654 D118 -1.28583 -0.00090 -0.00212 -0.04625 -0.04890 -1.33473 D119 -0.93492 -0.00103 -0.00017 0.00205 0.00232 -0.93260 D120 -0.49703 -0.00005 -0.00012 0.01297 0.01306 -0.48397 D121 -0.01077 0.00016 -0.00005 -0.00037 -0.00040 -0.01118 D122 -0.52514 -0.00083 -0.00018 -0.00580 -0.00546 -0.53059 D123 1.70895 -0.00318 -0.00522 -0.02625 -0.03143 1.67753 D124 -2.20515 -0.00220 -0.00220 -0.04633 -0.04859 -2.25374 D125 -0.46961 0.00026 -0.00048 0.00337 0.00288 -0.46673 D126 -0.03172 0.00124 -0.00043 0.01429 0.01363 -0.01810 D127 0.45454 0.00145 -0.00036 0.00094 0.00016 0.45470 D128 -0.05983 0.00046 -0.00049 -0.00448 -0.00489 -0.06472 D129 2.17426 -0.00189 -0.00553 -0.02494 -0.03086 2.14340 D130 -1.73985 -0.00091 -0.00251 -0.04501 -0.04802 -1.78787 D131 -2.58228 0.00156 0.00480 0.02011 0.02533 -2.55694 D132 -2.14439 0.00255 0.00485 0.03103 0.03608 -2.10831 D133 -1.65813 0.00276 0.00493 0.01768 0.02262 -1.63552 D134 -2.17250 0.00177 0.00480 0.01225 0.01756 -2.15494 D135 0.06159 -0.00058 -0.00024 -0.00820 -0.00841 0.05318 D136 2.43067 0.00040 0.00278 -0.02827 -0.02557 2.40510 D137 1.26545 0.00115 0.00215 0.04662 0.04911 1.31456 D138 1.70334 0.00214 0.00220 0.05754 0.05985 1.76319 D139 2.18959 0.00235 0.00227 0.04419 0.04639 2.23598 D140 1.67523 0.00135 0.00214 0.03877 0.04134 1.71656 D141 -2.37387 -0.00099 -0.00290 0.01831 0.01536 -2.35850 D142 -0.00479 -0.00001 0.00012 -0.00176 -0.00180 -0.00658 D143 -2.11372 0.00052 0.00486 0.04057 0.04569 -2.06804 D144 1.00395 -0.00001 0.00165 0.02531 0.02718 1.03113 D145 -2.03472 -0.00014 0.00774 0.04527 0.05294 -1.98178 D146 1.08296 -0.00067 0.00453 0.03001 0.03443 1.11739 D147 -1.67845 0.00064 0.00338 0.02842 0.03246 -1.64598 D148 1.43923 0.00010 0.00018 0.01316 0.01395 1.45318 D149 -2.50097 0.00161 0.00386 0.04132 0.04559 -2.45538 D150 0.61670 0.00108 0.00066 0.02606 0.02708 0.64378 D151 -0.09059 0.00154 0.00145 0.04103 0.04248 -0.04811 D152 3.02708 0.00101 -0.00176 0.02577 0.02397 3.05105 D153 2.36264 0.00196 0.00463 0.03890 0.04280 2.40544 D154 -0.80287 0.00142 0.00142 0.02365 0.02429 -0.77858 D155 2.04087 -0.00099 -0.00769 -0.06075 -0.06777 1.97311 D156 -1.05836 -0.00124 -0.00555 -0.06710 -0.07208 -1.13044 D157 2.08935 -0.00041 -0.00455 -0.03537 -0.03966 2.04969 D158 -1.00988 -0.00066 -0.00241 -0.04172 -0.04397 -1.05385 D159 1.63548 0.00005 -0.00297 -0.01485 -0.01833 1.61715 D160 -1.46375 -0.00020 -0.00083 -0.02120 -0.02264 -1.48639 D161 2.46686 -0.00070 -0.00346 -0.02620 -0.02987 2.43700 D162 -0.63237 -0.00095 -0.00133 -0.03256 -0.03418 -0.66655 D163 -0.01468 -0.00031 -0.00128 -0.02441 -0.02565 -0.04033 D164 -3.11391 -0.00056 0.00086 -0.03076 -0.02996 3.13931 D165 -2.41654 -0.00097 -0.00488 -0.02733 -0.03140 -2.44794 D166 0.76741 -0.00122 -0.00274 -0.03369 -0.03571 0.73170 D167 0.08434 -0.00202 -0.00225 -0.05904 -0.06110 0.02324 D168 -3.03619 -0.00140 0.00066 -0.04533 -0.04440 -3.08059 D169 -0.04370 0.00137 0.00222 0.05103 0.05361 0.00991 D170 3.06075 0.00150 0.00035 0.05587 0.05676 3.11752 Item Value Threshold Converged? Maximum Force 0.030517 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.132263 0.001800 NO RMS Displacement 0.027755 0.001200 NO Predicted change in Energy=-9.933526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308450 -0.870018 -0.650821 2 6 0 -1.478421 0.075810 -1.362435 3 6 0 -1.458314 0.076133 1.364655 4 6 0 -2.303790 -0.864693 0.656634 5 6 0 -1.380411 1.471889 -0.810490 6 1 0 -0.491169 1.972224 -1.219703 7 1 0 -2.242481 2.040019 -1.196597 8 6 0 -1.368450 1.473574 0.810421 9 1 0 -0.475314 1.977280 1.207499 10 1 0 -2.227875 2.040028 1.204330 11 1 0 -1.352164 -0.031680 2.432381 12 1 0 -1.390323 -0.039034 -2.430736 13 6 0 0.433462 -0.839620 0.714585 14 6 0 0.430882 -0.804691 -0.714870 15 6 0 1.607243 -0.033991 1.157431 16 6 0 1.627557 -0.051913 -1.146909 17 8 0 2.288973 0.392565 0.036235 18 8 0 1.943659 0.268957 2.204298 19 8 0 2.025543 0.220168 -2.235393 20 1 0 0.222321 -1.747567 1.266945 21 1 0 0.220977 -1.697631 -1.296786 22 1 0 -2.791495 -1.666321 -1.208948 23 1 0 -2.781222 -1.662826 1.218275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445659 0.000000 3 C 2.383291 2.727164 0.000000 4 C 1.307475 2.375378 1.449578 0.000000 5 C 2.524139 1.504422 2.585625 2.909415 0.000000 6 H 3.421180 2.142761 3.348050 3.854132 1.099337 7 H 2.961509 2.114097 3.321412 3.446096 1.102277 8 C 2.917405 2.585951 1.506019 2.523094 1.620956 9 H 3.862751 3.350578 2.146007 3.423972 2.268678 10 H 3.452021 3.317848 2.115375 2.956880 2.258424 11 H 3.335180 3.798437 1.078392 2.180086 3.574595 12 H 2.168315 1.078062 3.797747 3.323852 2.215442 13 C 3.063223 2.967713 2.200002 2.737980 3.310447 14 C 2.740859 2.200014 2.944373 3.059910 2.910797 15 C 4.393332 3.985361 3.074526 4.029521 3.881554 16 C 4.050623 3.116066 3.980823 4.401008 3.388661 17 O 4.816893 4.031113 3.988357 4.801985 3.917431 18 O 5.246847 4.946668 3.509359 4.660606 4.646013 19 O 4.741610 3.613954 5.011821 5.318259 3.898420 20 H 3.294347 3.623654 2.481927 2.744664 4.153238 21 H 2.738652 2.457103 3.612413 3.299104 3.584241 22 H 1.085789 2.186948 3.381856 2.088268 3.463855 23 H 2.084605 3.373456 2.189861 1.086461 3.988057 6 7 8 9 10 6 H 0.000000 7 H 1.752775 0.000000 8 C 2.267085 2.261175 0.000000 9 H 2.427259 2.984375 1.099582 0.000000 10 H 2.982731 2.400972 1.102110 1.753687 0.000000 11 H 4.253782 4.272480 2.212874 2.511001 2.562606 12 H 2.514008 2.563539 3.576809 4.259051 4.270562 13 C 3.535941 4.370996 2.933758 3.000627 3.951574 14 C 2.969224 3.933358 3.279420 3.500864 4.341053 15 C 3.752199 4.966220 3.353792 2.895645 4.360263 16 C 2.931114 4.399527 3.890284 3.752723 4.976837 17 O 3.435388 4.976751 3.891617 3.394769 4.947777 18 O 4.533574 5.676840 3.789995 3.124645 4.640940 19 O 3.230351 4.754680 4.729397 4.603828 5.764994 20 H 4.530931 5.146853 3.621425 3.790081 4.511459 21 H 3.739109 4.477577 4.125911 4.501248 5.120797 22 H 4.304722 3.746803 3.995229 4.947701 4.458543 23 H 4.939805 4.453416 3.463998 4.309026 3.743997 11 12 13 14 15 11 H 0.000000 12 H 4.863272 0.000000 13 C 2.606156 3.722926 0.000000 14 C 3.698916 2.616718 1.429884 0.000000 15 C 3.222359 4.675507 1.490943 2.341647 0.000000 16 C 4.657303 3.279630 2.347660 1.478298 2.304499 17 O 4.379427 4.450780 2.328382 2.334542 1.379777 18 O 3.317356 5.717852 2.393508 3.458722 1.140564 19 O 5.767187 3.431251 3.515715 2.430077 3.427948 20 H 2.604134 4.380931 1.083536 2.204564 2.205980 21 H 4.376854 2.575476 2.197032 1.086292 3.273012 22 H 4.242994 2.470651 3.844966 3.371978 5.254821 23 H 2.485336 4.229253 3.356421 3.845914 4.681392 16 17 18 19 20 16 C 0.000000 17 O 1.426486 0.000000 18 O 3.381342 2.198868 0.000000 19 O 1.190470 2.293341 4.440715 0.000000 20 H 3.267511 3.219607 2.812117 4.403404 0.000000 21 H 2.170096 3.228386 4.369519 2.795603 2.564218 22 H 4.705123 5.621446 6.149572 5.274115 3.901248 23 H 5.256089 5.597207 5.198897 6.211158 3.005132 21 22 23 21 H 0.000000 22 H 3.013915 0.000000 23 H 3.916624 2.427247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323250 0.681309 -0.862527 2 6 0 -1.461010 1.375884 0.067009 3 6 0 -1.464546 -1.351128 0.038530 4 6 0 -2.329779 -0.626123 -0.870874 5 6 0 -1.328865 0.808380 1.454007 6 1 0 -0.422492 1.204806 1.933460 7 1 0 -2.171364 1.195655 2.050018 8 6 0 -1.330915 -0.812501 1.438572 9 1 0 -0.427546 -1.222361 1.912936 10 1 0 -2.177580 -1.205176 2.024756 11 1 0 -1.370708 -2.418504 -0.083263 12 1 0 -1.366892 2.444567 -0.039188 13 6 0 0.406500 -0.707265 -0.923048 14 6 0 0.417290 0.721711 -0.873260 15 6 0 1.598425 -1.168437 -0.155227 16 6 0 1.638208 1.135712 -0.149848 17 8 0 2.301489 -0.057574 0.263663 18 8 0 1.934075 -2.221237 0.127327 19 8 0 2.053055 2.217881 0.122241 20 1 0 0.165321 -1.248188 -1.830399 21 1 0 0.187600 1.314792 -1.753900 22 1 0 -2.823474 1.251866 -1.639172 23 1 0 -2.834151 -1.175258 -1.661100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203319 0.7785200 0.6103465 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.0162232930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.656523267 A.U. after 14 cycles Convg = 0.9492D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004747249 0.011786125 -0.081237212 2 6 0.012157015 -0.018986490 0.019203681 3 6 0.012226433 -0.020456317 -0.020415967 4 6 0.006594392 0.009703735 0.083383955 5 6 0.004286349 0.005374541 0.017809106 6 1 -0.002009495 -0.000377532 0.003366935 7 1 0.000667563 -0.000644434 0.005050903 8 6 0.004087047 0.004082830 -0.018576101 9 1 -0.001968440 -0.000500073 -0.003482923 10 1 0.000843633 -0.000744454 -0.004643908 11 1 -0.000375622 0.000393866 0.006021473 12 1 0.000977560 0.001147030 -0.006332965 13 6 -0.022782379 0.002773439 0.003511369 14 6 -0.020851690 -0.011188499 -0.010031321 15 6 -0.044929075 -0.029373820 -0.103224373 16 6 -0.007098832 0.007609668 0.025617430 17 8 0.003497405 0.006492553 -0.026928598 18 8 0.038803308 0.030875843 0.122670640 19 8 0.008324718 0.002365479 -0.012834292 20 1 0.001840491 0.000750814 0.000886061 21 1 0.001475823 0.001639573 -0.000108843 22 1 -0.000269865 -0.001572040 -0.001277965 23 1 -0.000243590 -0.001151839 0.001572914 ------------------------------------------------------------------- Cartesian Forces: Max 0.122670640 RMS 0.027096418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.132239379 RMS 0.009187872 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 1.04D-02 DEPred=-9.93D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.79D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.68297. Iteration 1 RMS(Cart)= 0.01893966 RMS(Int)= 0.00028748 Iteration 2 RMS(Cart)= 0.00027022 RMS(Int)= 0.00007084 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007084 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001148 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001287 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001396 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73190 -0.01368 -0.05520 0.00000 -0.05524 2.67666 R2 2.47077 0.05773 0.13496 0.00000 0.13507 2.60584 R3 5.17947 -0.00373 0.00292 0.00000 0.00295 5.18243 R4 5.17530 -0.00236 -0.07039 0.00000 -0.07039 5.10491 R5 2.05184 0.00193 0.00216 0.00000 0.00216 2.05401 R6 2.84295 0.00680 0.01872 0.00000 0.01860 2.86155 R7 2.03724 0.00588 0.02276 0.00000 0.02260 2.05984 R8 4.15742 -0.00565 -0.00004 0.00000 -0.00005 4.15737 R9 4.64325 -0.00343 -0.05167 0.00000 -0.05139 4.59186 R10 2.73931 -0.01492 -0.05289 0.00000 -0.05287 2.68643 R11 2.84596 0.00685 0.01559 0.00000 0.01548 2.86144 R12 2.03787 0.00558 0.02729 0.00000 0.02726 2.06513 R13 4.15740 -0.00594 -0.00001 0.00000 -0.00001 4.15739 R14 4.69016 -0.00353 -0.05317 0.00000 -0.05295 4.63722 R15 5.17403 -0.00392 -0.00135 0.00000 -0.00129 5.17274 R16 5.18666 -0.00258 -0.07115 0.00000 -0.07113 5.11553 R17 2.05311 0.00177 0.00179 0.00000 0.00179 2.05491 R18 2.07745 -0.00305 -0.00706 0.00000 -0.00706 2.07039 R19 2.08300 -0.00262 -0.00583 0.00000 -0.00583 2.07717 R20 3.06316 -0.01574 -0.09436 0.00000 -0.09441 2.96875 R21 5.50061 -0.00538 -0.04386 0.00000 -0.04378 5.45682 R22 2.07791 -0.00309 -0.00687 0.00000 -0.00687 2.07104 R23 2.08269 -0.00270 -0.00630 0.00000 -0.00630 2.07639 R24 5.54400 -0.00600 -0.04136 0.00000 -0.04123 5.50277 R25 4.92492 -0.00086 0.05623 0.00000 0.05619 4.98111 R26 4.94488 -0.00075 0.05579 0.00000 0.05595 5.00083 R27 2.70209 0.01119 0.02789 0.00000 0.02784 2.72992 R28 2.81747 0.00560 0.00316 0.00000 0.00317 2.82064 R29 2.04759 0.00263 -0.00380 0.00000 -0.00393 2.04366 R30 2.79358 0.00406 0.00460 0.00000 0.00458 2.79816 R31 2.05279 0.00176 -0.00147 0.00000 -0.00161 2.05119 R32 2.60740 0.01664 -0.00063 0.00000 -0.00061 2.60679 R33 2.15535 0.13224 0.09650 0.00000 0.09650 2.25186 R34 2.69567 -0.01146 -0.02364 0.00000 -0.02364 2.67203 R35 2.24966 0.01506 -0.00900 0.00000 -0.00900 2.24066 A1 2.08005 -0.00641 -0.01746 0.00000 -0.01743 2.06262 A2 2.07399 0.00262 0.01741 0.00000 0.01748 2.09147 A3 1.59051 -0.00438 -0.01023 0.00000 -0.01027 1.58024 A4 1.80679 -0.00339 -0.01124 0.00000 -0.01118 1.79561 A5 2.11600 0.00351 0.00439 0.00000 0.00452 2.12052 A6 2.03767 0.00158 0.03475 0.00000 0.03484 2.07251 A7 1.63887 0.00100 0.03319 0.00000 0.03316 1.67203 A8 2.05324 0.00048 0.00922 0.00000 0.00926 2.06250 A9 2.05444 -0.00318 0.00069 0.00000 0.00085 2.05529 A10 2.04552 0.00132 -0.01810 0.00000 -0.01822 2.02730 A11 2.23308 -0.00158 -0.01991 0.00000 -0.01990 2.21319 A12 1.46366 0.00014 0.03714 0.00000 0.03713 1.50079 A13 2.04575 0.00079 0.00630 0.00000 0.00632 2.05207 A14 2.06704 -0.00372 -0.00917 0.00000 -0.00904 2.05800 A15 2.03898 0.00134 -0.00449 0.00000 -0.00460 2.03438 A16 2.24839 -0.00164 -0.01884 0.00000 -0.01878 2.22961 A17 1.46949 0.00021 0.03030 0.00000 0.03026 1.49974 A18 2.08650 -0.00697 -0.01551 0.00000 -0.01548 2.07102 A19 1.59556 -0.00457 -0.01048 0.00000 -0.01047 1.58509 A20 1.79705 -0.00340 -0.01079 0.00000 -0.01070 1.78635 A21 2.10875 0.00386 0.00214 0.00000 0.00221 2.11096 A22 2.07214 0.00283 0.01812 0.00000 0.01822 2.09036 A23 2.02095 0.00175 0.03486 0.00000 0.03492 2.05587 A24 1.62401 0.00100 0.03343 0.00000 0.03340 1.65742 A25 1.91610 -0.00048 0.00247 0.00000 0.00247 1.91857 A26 1.87427 0.00009 0.00028 0.00000 0.00022 1.87449 A27 1.94799 0.00409 0.01517 0.00000 0.01517 1.96317 A28 1.84175 0.00110 0.00599 0.00000 0.00600 1.84775 A29 1.94527 -0.00341 -0.00401 0.00000 -0.00401 1.94126 A30 1.43522 -0.00089 -0.01048 0.00000 -0.01049 1.42473 A31 1.93425 -0.00146 -0.02053 0.00000 -0.02044 1.91382 A32 2.69352 0.00030 0.01483 0.00000 0.01482 2.70834 A33 1.53416 0.00225 0.01197 0.00000 0.01191 1.54607 A34 1.94615 0.00443 0.01753 0.00000 0.01751 1.96365 A35 1.91839 -0.00048 -0.00064 0.00000 -0.00064 1.91774 A36 1.87429 -0.00020 0.00278 0.00000 0.00272 1.87701 A37 1.94720 -0.00354 -0.00504 0.00000 -0.00503 1.94217 A38 1.93070 -0.00152 -0.02039 0.00000 -0.02033 1.91037 A39 1.54184 0.00257 0.00992 0.00000 0.00990 1.55174 A40 1.84303 0.00123 0.00506 0.00000 0.00510 1.84812 A41 1.44457 -0.00104 -0.00955 0.00000 -0.00957 1.43500 A42 2.68121 0.00013 0.01726 0.00000 0.01724 2.69844 A43 1.85842 0.00059 -0.00112 0.00000 -0.00119 1.85724 A44 1.94366 -0.00086 0.02762 0.00000 0.02766 1.97132 A45 0.91962 -0.00023 -0.00020 0.00000 -0.00023 0.91939 A46 0.83903 -0.00244 -0.01206 0.00000 -0.01206 0.82697 A47 1.54805 0.00458 0.01188 0.00000 0.01187 1.55993 A48 2.49526 -0.00376 0.01551 0.00000 0.01555 2.51081 A49 0.81373 0.00328 0.00734 0.00000 0.00738 0.82111 A50 1.58308 -0.00225 -0.01042 0.00000 -0.01041 1.57267 A51 1.61860 -0.00189 0.01837 0.00000 0.01841 1.63701 A52 2.12276 0.00273 -0.01643 0.00000 -0.01626 2.10651 A53 2.27854 0.00186 -0.00215 0.00000 -0.00214 2.27640 A54 1.74783 -0.00151 0.02433 0.00000 0.02437 1.77221 A55 1.35948 -0.00040 -0.01552 0.00000 -0.01555 1.34394 A56 1.85996 -0.00194 -0.01790 0.00000 -0.01792 1.84204 A57 2.12909 0.00229 -0.00615 0.00000 -0.00605 2.12304 A58 2.04292 -0.00020 0.02803 0.00000 0.02795 2.07088 A59 0.92415 -0.00019 0.00064 0.00000 0.00063 0.92478 A60 0.83213 -0.00204 -0.01106 0.00000 -0.01110 0.82103 A61 1.54865 0.00438 0.00878 0.00000 0.00882 1.55747 A62 2.54635 -0.00400 0.01729 0.00000 0.01735 2.56370 A63 1.88137 0.00044 -0.00467 0.00000 -0.00467 1.87670 A64 1.99621 -0.00127 0.02988 0.00000 0.02985 2.02607 A65 0.81828 0.00324 0.00360 0.00000 0.00364 0.82192 A66 1.62389 -0.00256 -0.01146 0.00000 -0.01139 1.61250 A67 1.66680 -0.00243 0.02407 0.00000 0.02403 1.69083 A68 2.10026 0.00278 -0.01426 0.00000 -0.01405 2.08620 A69 2.29687 0.00187 -0.00614 0.00000 -0.00609 2.29078 A70 1.79544 -0.00177 0.01812 0.00000 0.01806 1.81350 A71 1.32303 -0.00030 -0.00901 0.00000 -0.00905 1.31398 A72 1.87879 -0.00241 -0.00492 0.00000 -0.00483 1.87396 A73 2.11274 0.00278 -0.01190 0.00000 -0.01178 2.10096 A74 2.00253 0.00031 0.01910 0.00000 0.01897 2.02150 A75 1.89091 -0.00137 0.01513 0.00000 0.01525 1.90616 A76 2.27622 -0.00224 -0.00102 0.00000 -0.00107 2.27515 A77 2.11530 0.00362 -0.01375 0.00000 -0.01379 2.10150 A78 1.86670 0.00691 0.01290 0.00000 0.01296 1.87967 A79 2.28395 -0.00071 0.00322 0.00000 0.00319 2.28714 A80 2.13192 -0.00620 -0.01621 0.00000 -0.01625 2.11567 A81 1.92682 -0.00116 -0.00719 0.00000 -0.00704 1.91978 D1 -0.68889 -0.00110 0.01816 0.00000 0.01825 -0.67063 D2 2.99230 0.00111 0.03913 0.00000 0.03917 3.03147 D3 2.62403 0.00038 -0.01492 0.00000 -0.01481 2.60922 D4 0.02203 0.00259 0.00604 0.00000 0.00611 0.02814 D5 -0.01183 0.00014 -0.00003 0.00000 -0.00004 -0.01187 D6 -0.84145 0.00196 0.00200 0.00000 0.00198 -0.83947 D7 -1.18790 0.00192 0.00011 0.00000 0.00006 -1.18784 D8 -2.96098 0.00155 -0.03434 0.00000 -0.03442 -2.99540 D9 0.81476 -0.00169 -0.00283 0.00000 -0.00282 0.81194 D10 -0.01486 0.00012 -0.00080 0.00000 -0.00080 -0.01566 D11 -0.36131 0.00009 -0.00269 0.00000 -0.00271 -0.36402 D12 -2.13439 -0.00028 -0.03713 0.00000 -0.03720 -2.17159 D13 1.15370 -0.00180 -0.00028 0.00000 -0.00023 1.15347 D14 0.32408 0.00001 0.00176 0.00000 0.00179 0.32587 D15 -0.02237 -0.00002 -0.00013 0.00000 -0.00013 -0.02250 D16 -1.79545 -0.00039 -0.03458 0.00000 -0.03461 -1.83006 D17 2.95418 -0.00150 0.03479 0.00000 0.03486 2.98904 D18 2.12456 0.00031 0.03683 0.00000 0.03688 2.16144 D19 1.77812 0.00028 0.03494 0.00000 0.03496 1.81308 D20 0.00504 -0.00009 0.00049 0.00000 0.00048 0.00551 D21 -1.62566 0.00614 0.02227 0.00000 0.02224 -1.60342 D22 -2.70628 0.00072 0.01357 0.00000 0.01345 -2.69283 D23 0.02846 -0.00038 0.00121 0.00000 0.00122 0.02968 D24 -2.07528 0.00032 -0.02003 0.00000 -0.01988 -2.09516 D25 2.45469 0.00416 0.00945 0.00000 0.00942 2.46410 D26 1.37407 -0.00126 0.00075 0.00000 0.00063 1.37469 D27 -2.17438 -0.00236 -0.01162 0.00000 -0.01161 -2.18599 D28 2.00506 -0.00167 -0.03285 0.00000 -0.03270 1.97236 D29 2.81082 0.00303 0.00101 0.00000 0.00099 2.81181 D30 -1.47835 0.00413 0.00949 0.00000 0.00945 -1.46890 D31 0.64487 0.00488 -0.00653 0.00000 -0.00647 0.63840 D32 -0.86760 -0.00056 -0.01391 0.00000 -0.01384 -0.88144 D33 1.12642 0.00054 -0.00543 0.00000 -0.00539 1.12103 D34 -3.03354 0.00129 -0.02145 0.00000 -0.02131 -3.05485 D35 0.95411 -0.00028 0.00878 0.00000 0.00878 0.96289 D36 2.94813 0.00082 0.01726 0.00000 0.01723 2.96536 D37 -1.21184 0.00157 0.00125 0.00000 0.00131 -1.21052 D38 1.96889 0.00357 0.03813 0.00000 0.03816 2.00706 D39 0.70439 0.00086 -0.01745 0.00000 -0.01751 0.68689 D40 -2.62561 -0.00038 0.01486 0.00000 0.01475 -2.61086 D41 -2.98158 -0.00171 -0.03244 0.00000 -0.03255 -3.01414 D42 -0.02840 -0.00295 -0.00013 0.00000 -0.00030 -0.02869 D43 -0.64527 -0.00508 0.00268 0.00000 0.00264 -0.64263 D44 -2.81404 -0.00331 -0.00291 0.00000 -0.00291 -2.81695 D45 1.47245 -0.00441 -0.01007 0.00000 -0.01007 1.46238 D46 3.03190 -0.00097 0.01902 0.00000 0.01894 3.05084 D47 0.86313 0.00081 0.01343 0.00000 0.01339 0.87652 D48 -1.13356 -0.00030 0.00627 0.00000 0.00623 -1.12733 D49 1.19658 -0.00136 -0.00722 0.00000 -0.00727 1.18930 D50 -0.97219 0.00041 -0.01282 0.00000 -0.01282 -0.98502 D51 -2.96889 -0.00069 -0.01997 0.00000 -0.01999 -2.98888 D52 1.63208 -0.00670 -0.02094 0.00000 -0.02091 1.61117 D53 2.70656 -0.00104 -0.00591 0.00000 -0.00583 2.70073 D54 0.02849 -0.00038 0.00123 0.00000 0.00124 0.02973 D55 2.05873 0.00054 -0.00315 0.00000 -0.00322 2.05551 D56 -2.46008 -0.00431 -0.01143 0.00000 -0.01139 -2.47147 D57 -1.38561 0.00135 0.00360 0.00000 0.00369 -1.38192 D58 2.21951 0.00201 0.01074 0.00000 0.01076 2.23027 D59 -2.03343 0.00293 0.00636 0.00000 0.00630 -2.02714 D60 0.97071 -0.00335 -0.01442 0.00000 -0.01430 0.95640 D61 0.00011 -0.00014 0.00313 0.00000 0.00313 0.00324 D62 2.15258 -0.00011 0.01151 0.00000 0.01149 2.16406 D63 -2.08447 -0.00177 0.00207 0.00000 0.00200 -2.08247 D64 0.72919 -0.00034 0.01742 0.00000 0.01741 0.74660 D65 -2.14933 -0.00002 -0.00832 0.00000 -0.00829 -2.15762 D66 0.00314 0.00001 0.00005 0.00000 0.00006 0.00320 D67 2.04928 -0.00164 -0.00939 0.00000 -0.00942 2.03986 D68 -1.42024 -0.00022 0.00597 0.00000 0.00598 -1.41426 D69 2.08826 0.00169 -0.00053 0.00000 -0.00046 2.08779 D70 -2.04246 0.00172 0.00784 0.00000 0.00789 -2.03457 D71 0.00368 0.00007 -0.00160 0.00000 -0.00159 0.00208 D72 2.81734 0.00149 0.01376 0.00000 0.01381 2.83115 D73 -0.73894 0.00028 -0.01446 0.00000 -0.01444 -0.75338 D74 1.41353 0.00031 -0.00608 0.00000 -0.00609 1.40744 D75 -2.82352 -0.00135 -0.01552 0.00000 -0.01557 -2.83909 D76 -0.00986 0.00008 -0.00017 0.00000 -0.00017 -0.01002 D77 -2.80553 0.00343 0.01459 0.00000 0.01467 -2.79086 D78 -1.70021 -0.00055 -0.00281 0.00000 -0.00281 -1.70303 D79 1.97481 -0.00400 -0.00517 0.00000 -0.00511 1.96970 D80 0.08872 -0.00105 -0.00067 0.00000 -0.00080 0.08792 D81 -2.05658 -0.00097 -0.03589 0.00000 -0.03595 -2.09253 D82 -0.88809 0.00431 0.01512 0.00000 0.01523 -0.87286 D83 0.21723 0.00033 -0.00227 0.00000 -0.00225 0.21498 D84 -2.39093 -0.00312 -0.00464 0.00000 -0.00455 -2.39548 D85 2.00616 -0.00018 -0.00014 0.00000 -0.00024 2.00592 D86 -0.13914 -0.00009 -0.03536 0.00000 -0.03539 -0.17453 D87 1.52309 0.00716 0.01973 0.00000 0.01975 1.54284 D88 2.62841 0.00319 0.00233 0.00000 0.00227 2.63068 D89 0.02024 -0.00026 -0.00003 0.00000 -0.00002 0.02022 D90 -1.86585 0.00268 0.00447 0.00000 0.00428 -1.86156 D91 2.27204 0.00276 -0.03075 0.00000 -0.03087 2.24117 D92 -1.51278 -0.00773 -0.02292 0.00000 -0.02289 -1.53567 D93 -2.63272 -0.00312 -0.00309 0.00000 -0.00303 -2.63575 D94 0.02005 -0.00026 -0.00003 0.00000 -0.00002 0.02003 D95 1.88099 -0.00237 -0.01824 0.00000 -0.01818 1.86282 D96 -2.23197 -0.00279 0.02350 0.00000 0.02365 -2.20832 D97 2.81591 -0.00385 -0.01703 0.00000 -0.01706 2.79885 D98 1.69596 0.00076 0.00280 0.00000 0.00280 1.69877 D99 -1.93445 0.00362 0.00586 0.00000 0.00581 -1.92863 D100 -0.07350 0.00151 -0.01235 0.00000 -0.01235 -0.08585 D101 2.09672 0.00109 0.02938 0.00000 0.02948 2.12620 D102 0.88311 -0.00463 -0.01961 0.00000 -0.01965 0.86346 D103 -0.23683 -0.00002 0.00022 0.00000 0.00021 -0.23662 D104 2.41594 0.00284 0.00328 0.00000 0.00322 2.41917 D105 -2.00630 0.00073 -0.01493 0.00000 -0.01493 -2.02124 D106 0.16392 0.00031 0.02681 0.00000 0.02689 0.19082 D107 -0.48051 0.00087 0.00503 0.00000 0.00498 -0.47553 D108 -0.03188 0.00032 -0.00231 0.00000 -0.00231 -0.03419 D109 0.44091 0.00121 0.00689 0.00000 0.00692 0.44783 D110 -0.07851 0.00187 0.01034 0.00000 0.01026 -0.06824 D111 2.12962 -0.00240 0.02808 0.00000 0.02809 2.15771 D112 -1.80165 -0.00181 0.03980 0.00000 0.03985 -1.76181 D113 -0.01359 -0.00015 -0.00137 0.00000 -0.00136 -0.01495 D114 0.43504 -0.00070 -0.00871 0.00000 -0.00866 0.42639 D115 0.90783 0.00020 0.00049 0.00000 0.00058 0.90842 D116 0.38842 0.00085 0.00394 0.00000 0.00392 0.39234 D117 2.59654 -0.00341 0.02168 0.00000 0.02175 2.61829 D118 -1.33473 -0.00283 0.03340 0.00000 0.03351 -1.30122 D119 -0.93260 -0.00015 -0.00158 0.00000 -0.00167 -0.93427 D120 -0.48397 -0.00070 -0.00892 0.00000 -0.00896 -0.49293 D121 -0.01118 0.00019 0.00028 0.00000 0.00027 -0.01090 D122 -0.53059 0.00085 0.00373 0.00000 0.00362 -0.52698 D123 1.67753 -0.00342 0.02146 0.00000 0.02144 1.69897 D124 -2.25374 -0.00284 0.03318 0.00000 0.03320 -2.22054 D125 -0.46673 -0.00050 -0.00197 0.00000 -0.00196 -0.46869 D126 -0.01810 -0.00105 -0.00931 0.00000 -0.00926 -0.02735 D127 0.45470 -0.00015 -0.00011 0.00000 -0.00002 0.45468 D128 -0.06472 0.00050 0.00334 0.00000 0.00332 -0.06140 D129 2.14340 -0.00377 0.02108 0.00000 0.02115 2.16455 D130 -1.78787 -0.00318 0.03280 0.00000 0.03291 -1.75496 D131 -2.55694 0.00254 -0.01730 0.00000 -0.01738 -2.57432 D132 -2.10831 0.00199 -0.02464 0.00000 -0.02467 -2.13298 D133 -1.63552 0.00289 -0.01545 0.00000 -0.01544 -1.65095 D134 -2.15494 0.00355 -0.01200 0.00000 -0.01209 -2.16703 D135 0.05318 -0.00072 0.00574 0.00000 0.00573 0.05892 D136 2.40510 -0.00014 0.01746 0.00000 0.01749 2.42259 D137 1.31456 0.00271 -0.03354 0.00000 -0.03360 1.28095 D138 1.76319 0.00216 -0.04088 0.00000 -0.04090 1.72229 D139 2.23598 0.00306 -0.03168 0.00000 -0.03166 2.20432 D140 1.71656 0.00372 -0.02823 0.00000 -0.02832 1.68824 D141 -2.35850 -0.00055 -0.01049 0.00000 -0.01049 -2.36900 D142 -0.00658 0.00003 0.00123 0.00000 0.00126 -0.00532 D143 -2.06804 0.00139 -0.03120 0.00000 -0.03127 -2.09930 D144 1.03113 0.00141 -0.01856 0.00000 -0.01861 1.01252 D145 -1.98178 -0.00191 -0.03616 0.00000 -0.03620 -2.01797 D146 1.11739 -0.00189 -0.02351 0.00000 -0.02354 1.09385 D147 -1.64598 0.00355 -0.02217 0.00000 -0.02232 -1.66830 D148 1.45318 0.00357 -0.00953 0.00000 -0.00966 1.44352 D149 -2.45538 0.00042 -0.03114 0.00000 -0.03123 -2.48661 D150 0.64378 0.00044 -0.01850 0.00000 -0.01858 0.62521 D151 -0.04811 0.00053 -0.02901 0.00000 -0.02900 -0.07711 D152 3.05105 0.00054 -0.01637 0.00000 -0.01634 3.03471 D153 2.40544 0.00163 -0.02923 0.00000 -0.02907 2.37637 D154 -0.77858 0.00165 -0.01659 0.00000 -0.01642 -0.79499 D155 1.97311 0.00109 0.04628 0.00000 0.04621 2.01931 D156 -1.13044 0.00108 0.04923 0.00000 0.04916 -1.08127 D157 2.04969 -0.00140 0.02709 0.00000 0.02705 2.07673 D158 -1.05385 -0.00141 0.03003 0.00000 0.03000 -1.02385 D159 1.61715 -0.00326 0.01252 0.00000 0.01263 1.62978 D160 -1.48639 -0.00327 0.01546 0.00000 0.01559 -1.47080 D161 2.43700 -0.00032 0.02040 0.00000 0.02045 2.45745 D162 -0.66655 -0.00033 0.02334 0.00000 0.02341 -0.64314 D163 -0.04033 0.00054 0.01752 0.00000 0.01750 -0.02283 D164 3.13931 0.00053 0.02046 0.00000 0.02046 -3.12342 D165 -2.44794 -0.00137 0.02145 0.00000 0.02128 -2.42667 D166 0.73170 -0.00138 0.02439 0.00000 0.02423 0.75593 D167 0.02324 -0.00006 0.04173 0.00000 0.04167 0.06490 D168 -3.08059 0.00008 0.03032 0.00000 0.03021 -3.05038 D169 0.00991 -0.00024 -0.03661 0.00000 -0.03667 -0.02676 D170 3.11752 -0.00012 -0.03877 0.00000 -0.03885 3.07867 Item Value Threshold Converged? Maximum Force 0.132239 0.000450 NO RMS Force 0.009176 0.000300 NO Maximum Displacement 0.090242 0.001800 NO RMS Displacement 0.018955 0.001200 NO Predicted change in Energy=-3.744581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305242 -0.879199 -0.687722 2 6 0 -1.489262 0.061138 -1.363160 3 6 0 -1.469781 0.061618 1.366478 4 6 0 -2.300648 -0.873590 0.691208 5 6 0 -1.377323 1.456198 -0.784989 6 1 0 -0.489316 1.956687 -1.186608 7 1 0 -2.238576 2.033407 -1.150080 8 6 0 -1.368727 1.456481 0.785983 9 1 0 -0.478017 1.959944 1.178742 10 1 0 -2.227886 2.032519 1.156576 11 1 0 -1.381370 -0.023334 2.452397 12 1 0 -1.416232 -0.016692 -2.447943 13 6 0 0.436104 -0.827761 0.721037 14 6 0 0.435520 -0.790613 -0.723100 15 6 0 1.623751 -0.027220 1.141204 16 6 0 1.647219 -0.052507 -1.146803 17 8 0 2.328424 0.361813 0.020943 18 8 0 1.983675 0.307834 2.226643 19 8 0 2.046730 0.234204 -2.225735 20 1 0 0.201529 -1.732309 1.265386 21 1 0 0.201304 -1.682934 -1.295015 22 1 0 -2.810333 -1.659786 -1.250742 23 1 0 -2.800806 -1.657237 1.255300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416430 0.000000 3 C 2.408915 2.729708 0.000000 4 C 1.378949 2.398435 1.421599 0.000000 5 C 2.514871 1.514267 2.565582 2.908539 0.000000 6 H 3.404222 2.150389 3.327289 3.849362 1.095602 7 H 2.949829 2.120547 3.288170 3.441631 1.099190 8 C 2.916208 2.565215 1.514209 2.511312 1.570995 9 H 3.857871 3.330067 2.149996 3.404201 2.217825 10 H 3.447539 3.283441 2.122083 2.944033 2.196651 11 H 3.383251 3.818017 1.092818 2.160970 3.559451 12 H 2.152355 1.090020 3.815601 3.372052 2.221787 13 C 3.082568 2.973391 2.199997 2.737298 3.282239 14 C 2.742422 2.199988 2.953440 3.081196 2.887627 15 C 4.416767 3.996311 3.102995 4.039771 3.862278 16 C 4.064004 3.145988 4.005658 4.431492 3.399258 17 O 4.849039 4.071962 4.040661 4.837746 3.947121 18 O 5.319529 5.000884 3.567473 4.701994 4.656713 19 O 4.748137 3.643793 5.029873 5.351211 3.910647 20 H 3.290338 3.603398 2.453909 2.707022 4.106505 21 H 2.701401 2.429907 3.594376 3.295434 3.550541 22 H 1.086933 2.172428 3.407368 2.156166 3.461185 23 H 2.150875 3.395481 2.176798 1.087410 3.985293 6 7 8 9 10 6 H 0.000000 7 H 1.751323 0.000000 8 C 2.216909 2.199504 0.000000 9 H 2.365379 2.920338 1.095947 0.000000 10 H 2.918713 2.306681 1.098778 1.751513 0.000000 11 H 4.237759 4.235897 2.228665 2.524209 2.573377 12 H 2.518803 2.561953 3.553980 4.235585 4.224998 13 C 3.499808 4.340653 2.911940 2.969243 3.932904 14 C 2.935612 3.912568 3.253010 3.466571 4.312423 15 C 3.717478 4.941025 3.358940 2.892690 4.367822 16 C 2.933126 4.410266 3.886984 3.738281 4.966823 17 O 3.455642 5.002300 3.930969 3.430836 4.984063 18 O 4.526001 5.675144 3.825375 3.144438 4.675129 19 O 3.237014 4.770535 4.714844 4.576351 5.739887 20 H 4.483105 5.095998 3.586630 3.755265 4.481944 21 H 3.706151 4.448057 4.080623 4.455504 5.071081 22 H 4.297687 3.738544 3.992192 4.944141 4.446071 23 H 4.936228 4.441037 3.459241 4.299443 3.735276 11 12 13 14 15 11 H 0.000000 12 H 4.900468 0.000000 13 C 2.635891 3.759177 0.000000 14 C 3.738126 2.646323 1.444614 0.000000 15 C 3.278718 4.703572 1.492619 2.338865 0.000000 16 C 4.703982 3.328511 2.357254 1.480723 2.288268 17 O 4.452289 4.501235 2.342241 2.337684 1.379455 18 O 3.388830 5.789339 2.439550 3.507756 1.191631 19 O 5.805438 3.479142 3.522122 2.429847 3.403459 20 H 2.614414 4.398784 1.081457 2.212604 2.223840 21 H 4.393430 2.592687 2.202480 1.085441 3.271072 22 H 4.293384 2.465068 3.888384 3.401387 5.296016 23 H 2.473354 4.280472 3.383941 3.890875 4.716639 16 17 18 19 20 16 C 0.000000 17 O 1.413977 0.000000 18 O 3.409280 2.233132 0.000000 19 O 1.185708 2.267861 4.453433 0.000000 20 H 3.275731 3.233832 2.874412 4.411333 0.000000 21 H 2.184246 3.230693 4.420643 2.819087 2.560877 22 H 4.739612 5.666645 6.240693 5.303665 3.925235 23 H 5.303790 5.648823 5.262725 6.260492 3.003290 21 22 23 21 H 0.000000 22 H 3.012051 0.000000 23 H 3.939217 2.506062 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336558 0.715349 -0.852668 2 6 0 -1.485623 1.371842 0.069938 3 6 0 -1.480755 -1.357523 0.026919 4 6 0 -2.339161 -0.663502 -0.868858 5 6 0 -1.329644 0.771076 1.451154 6 1 0 -0.423073 1.160418 1.927479 7 1 0 -2.168906 1.131111 2.062899 8 6 0 -1.329457 -0.799726 1.426491 9 1 0 -0.424338 -1.204712 1.893230 10 1 0 -2.170606 -1.175266 2.025450 11 1 0 -1.401086 -2.442370 -0.078013 12 1 0 -1.409461 2.457358 0.006710 13 6 0 0.397375 -0.707247 -0.916347 14 6 0 0.405783 0.736104 -0.856542 15 6 0 1.609161 -1.145783 -0.163239 16 6 0 1.644013 1.142198 -0.153398 17 8 0 2.332583 -0.035245 0.219203 18 8 0 1.974398 -2.238124 0.142339 19 8 0 2.058768 2.214506 0.136495 20 1 0 0.129417 -1.236039 -1.820851 21 1 0 0.144575 1.323228 -1.731321 22 1 0 -2.864749 1.293112 -1.606743 23 1 0 -2.868562 -1.212672 -1.643848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225808 0.7700837 0.6031588 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.5668445271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.669302052 A.U. after 14 cycles Convg = 0.5904D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003422168 0.005390414 -0.002235759 2 6 0.015076297 -0.005326515 0.003971997 3 6 0.013343531 -0.009504949 -0.004860429 4 6 -0.001864084 0.003235306 0.004606483 5 6 0.002721472 0.001807938 0.004651905 6 1 -0.000645565 0.000011253 0.000616658 7 1 0.000185652 -0.000506385 0.000966482 8 6 0.003942255 0.001921913 -0.004625285 9 1 -0.000624980 0.000047810 -0.000753625 10 1 0.000188277 -0.000727921 -0.000397907 11 1 0.000597402 0.001524164 -0.003621402 12 1 0.001663401 0.000899682 0.001635808 13 6 -0.014640121 0.004630907 -0.011700240 14 6 -0.017894359 -0.014985047 0.005436858 15 6 -0.010501472 -0.002910795 -0.007332184 16 6 -0.011447268 0.004212396 0.026097807 17 8 -0.001396000 0.005668781 -0.012786091 18 8 0.005035920 0.002038551 0.021787459 19 8 0.010160596 0.003206065 -0.023393676 20 1 0.003681853 0.000869550 0.002391990 21 1 0.003250380 0.002171213 -0.000988174 22 1 0.001252515 -0.002016020 0.001121167 23 1 0.001336467 -0.001658313 -0.000589845 ------------------------------------------------------------------- Cartesian Forces: Max 0.026097807 RMS 0.007711365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025488212 RMS 0.002476302 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00198 0.00226 0.00339 0.00495 Eigenvalues --- 0.00552 0.00569 0.00626 0.00737 0.00803 Eigenvalues --- 0.00997 0.01097 0.01270 0.01423 0.01836 Eigenvalues --- 0.01847 0.02104 0.02140 0.02255 0.02305 Eigenvalues --- 0.02634 0.02670 0.02871 0.02906 0.03066 Eigenvalues --- 0.03287 0.03553 0.04119 0.04454 0.04876 Eigenvalues --- 0.05649 0.05864 0.06075 0.08692 0.08936 Eigenvalues --- 0.09729 0.09830 0.11792 0.12238 0.14955 Eigenvalues --- 0.17151 0.20265 0.23602 0.24188 0.25527 Eigenvalues --- 0.26928 0.27290 0.28437 0.28673 0.29024 Eigenvalues --- 0.29463 0.29708 0.30297 0.34983 0.38898 Eigenvalues --- 0.40050 0.40182 0.45560 0.51575 0.79225 Eigenvalues --- 1.615481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.50363395D-03 EMin= 6.84071942D-04 Quartic linear search produced a step of -0.00427. Iteration 1 RMS(Cart)= 0.03135968 RMS(Int)= 0.00118409 Iteration 2 RMS(Cart)= 0.00090736 RMS(Int)= 0.00049618 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00049618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049618 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00002777 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00003198 Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00003603 Iteration 5 RMS(Cart)= 0.00000337 RMS(Int)= 0.00003941 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00004207 Iteration 7 RMS(Cart)= 0.00000187 RMS(Int)= 0.00004412 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004568 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004686 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67666 0.00012 -0.00011 -0.01064 -0.01086 2.66580 R2 2.60584 -0.00140 0.00027 0.00992 0.00976 2.61560 R3 5.18243 -0.00244 0.00001 -0.02042 -0.02026 5.16217 R4 5.10491 0.00003 -0.00014 0.03507 0.03539 5.14030 R5 2.05401 0.00029 0.00000 0.00092 0.00092 2.05493 R6 2.86155 0.00128 0.00004 0.00696 0.00713 2.86868 R7 2.05984 0.00024 0.00005 0.00085 0.00149 2.06133 R8 4.15737 -0.00504 0.00000 0.00000 0.00000 4.15738 R9 4.59186 -0.00238 -0.00010 -0.00971 -0.00975 4.58211 R10 2.68643 -0.00127 -0.00010 -0.02244 -0.02320 2.66324 R11 2.86144 0.00177 0.00003 0.00968 0.01004 2.87149 R12 2.06513 -0.00124 0.00005 -0.00809 -0.00768 2.05745 R13 4.15739 -0.00505 0.00000 0.00000 0.00002 4.15741 R14 4.63722 -0.00231 -0.00011 -0.01392 -0.01432 4.62290 R15 5.17274 -0.00231 0.00000 -0.02577 -0.02559 5.14716 R16 5.11553 0.00001 -0.00014 -0.00724 -0.00760 5.10793 R17 2.05491 0.00028 0.00000 0.00090 0.00090 2.05581 R18 2.07039 -0.00075 -0.00001 -0.00161 -0.00162 2.06877 R19 2.07717 -0.00073 -0.00001 -0.00142 -0.00143 2.07574 R20 2.96875 -0.00591 -0.00019 0.01013 0.01030 2.97905 R21 5.45682 -0.00328 -0.00009 -0.06334 -0.06310 5.39373 R22 2.07104 -0.00076 -0.00001 -0.00190 -0.00191 2.06913 R23 2.07639 -0.00066 -0.00001 -0.00059 -0.00060 2.07578 R24 5.50277 -0.00383 -0.00008 -0.07155 -0.07151 5.43126 R25 4.98111 -0.00389 0.00011 -0.00634 -0.00693 4.97418 R26 5.00083 -0.00355 0.00011 -0.01158 -0.01181 4.98902 R27 2.72992 -0.00635 0.00006 -0.01926 -0.01840 2.71153 R28 2.82064 0.00004 0.00001 -0.01233 -0.01250 2.80814 R29 2.04366 0.00083 -0.00001 -0.00105 -0.00076 2.04290 R30 2.79816 0.00176 0.00001 0.01811 0.01865 2.81681 R31 2.05119 -0.00074 0.00000 -0.00690 -0.00624 2.04494 R32 2.60679 0.00864 0.00000 0.08259 0.08177 2.68856 R33 2.25186 0.02194 0.00019 -0.00168 -0.00148 2.25037 R34 2.67203 -0.00436 -0.00005 -0.09369 -0.09408 2.57795 R35 2.24066 0.02549 -0.00002 0.01321 0.01319 2.25386 A1 2.06262 -0.00072 -0.00003 0.00565 0.00556 2.06818 A2 2.09147 0.00078 0.00003 0.00492 0.00516 2.09662 A3 1.58024 -0.00046 -0.00002 0.00061 0.00087 1.58110 A4 1.79561 -0.00058 -0.00002 0.01836 0.01820 1.81381 A5 2.12052 -0.00026 0.00001 -0.01577 -0.01671 2.10381 A6 2.07251 0.00016 0.00007 -0.03267 -0.03318 2.03933 A7 1.67203 0.00019 0.00007 -0.03306 -0.03221 1.63982 A8 2.06250 -0.00009 0.00002 0.02165 0.02152 2.08402 A9 2.05529 -0.00095 0.00000 0.00200 0.00168 2.05697 A10 2.02730 0.00022 -0.00004 0.00145 0.00076 2.02805 A11 2.21319 0.00016 -0.00004 -0.03631 -0.03729 2.17590 A12 1.50079 0.00015 0.00007 -0.02970 -0.02967 1.47112 A13 2.05207 0.00035 0.00001 0.02953 0.02957 2.08164 A14 2.05800 -0.00050 -0.00002 0.01842 0.01808 2.07608 A15 2.03438 -0.00083 -0.00001 -0.02311 -0.02407 2.01031 A16 2.22961 0.00009 -0.00004 -0.03735 -0.03753 2.19209 A17 1.49974 0.00049 0.00006 -0.00603 -0.00659 1.49315 A18 2.07102 -0.00092 -0.00003 -0.00207 -0.00256 2.06846 A19 1.58509 -0.00048 -0.00002 -0.00625 -0.00636 1.57874 A20 1.78635 -0.00040 -0.00002 0.00525 0.00522 1.79157 A21 2.11096 -0.00013 0.00000 -0.00811 -0.00886 2.10210 A22 2.09036 0.00085 0.00004 0.00392 0.00423 2.09459 A23 2.05587 0.00035 0.00007 -0.03443 -0.03475 2.02112 A24 1.65742 0.00008 0.00007 -0.03738 -0.03717 1.62024 A25 1.91857 -0.00009 0.00000 -0.00533 -0.00490 1.91367 A26 1.87449 0.00042 0.00000 0.01899 0.01906 1.89355 A27 1.96317 -0.00015 0.00003 -0.00429 -0.00472 1.95845 A28 1.84775 -0.00015 0.00001 -0.00610 -0.00564 1.84212 A29 1.94126 -0.00022 -0.00001 0.01037 0.01020 1.95146 A30 1.42473 0.00040 -0.00002 -0.01590 -0.01551 1.40922 A31 1.91382 0.00022 -0.00004 -0.01356 -0.01377 1.90004 A32 2.70834 -0.00025 0.00003 0.03748 0.03732 2.74567 A33 1.54607 -0.00008 0.00002 -0.00936 -0.00939 1.53668 A34 1.96365 -0.00026 0.00003 -0.00094 -0.00144 1.96221 A35 1.91774 0.00012 0.00000 0.00111 0.00134 1.91908 A36 1.87701 0.00017 0.00001 0.00766 0.00802 1.88503 A37 1.94217 -0.00021 -0.00001 0.01018 0.01023 1.95240 A38 1.91037 0.00026 -0.00004 -0.01269 -0.01331 1.89706 A39 1.55174 -0.00002 0.00002 0.00331 0.00338 1.55512 A40 1.84812 -0.00005 0.00001 -0.00586 -0.00532 1.84280 A41 1.43500 0.00026 -0.00002 -0.01989 -0.01960 1.41539 A42 2.69844 -0.00034 0.00003 0.02658 0.02645 2.72490 A43 1.85724 0.00041 0.00000 0.00276 0.00250 1.85974 A44 1.97132 -0.00243 0.00005 -0.03944 -0.03900 1.93232 A45 0.91939 0.00079 0.00000 0.01624 0.01617 0.93556 A46 0.82697 -0.00007 -0.00002 0.00196 0.00177 0.82874 A47 1.55993 0.00045 0.00002 0.00795 0.00807 1.56800 A48 2.51081 -0.00243 0.00003 -0.04032 -0.04012 2.47069 A49 0.82111 0.00055 0.00001 0.00230 0.00210 0.82321 A50 1.57267 0.00018 -0.00002 -0.00113 -0.00120 1.57147 A51 1.63701 -0.00255 0.00004 -0.04972 -0.04915 1.58786 A52 2.10651 0.00180 -0.00003 0.00495 0.00372 2.11023 A53 2.27640 0.00042 0.00000 0.00185 0.00157 2.27798 A54 1.77221 -0.00267 0.00005 -0.04501 -0.04485 1.72736 A55 1.34394 0.00091 -0.00003 -0.01054 -0.01092 1.33302 A56 1.84204 0.00177 -0.00004 0.01420 0.01418 1.85622 A57 2.12304 -0.00023 -0.00001 0.03986 0.04015 2.16319 A58 2.07088 -0.00105 0.00006 -0.02173 -0.02362 2.04726 A59 0.92478 0.00077 0.00000 0.01412 0.01407 0.93885 A60 0.82103 0.00032 -0.00002 0.00143 0.00142 0.82245 A61 1.55747 0.00050 0.00002 -0.00252 -0.00282 1.55465 A62 2.56370 -0.00276 0.00003 -0.03293 -0.03432 2.52938 A63 1.87670 0.00048 -0.00001 0.00252 0.00203 1.87873 A64 2.02607 -0.00301 0.00006 -0.03091 -0.03129 1.99478 A65 0.82192 0.00090 0.00001 0.00909 0.00904 0.83096 A66 1.61250 -0.00007 -0.00002 0.00694 0.00691 1.61941 A67 1.69083 -0.00321 0.00005 -0.05959 -0.06033 1.63050 A68 2.08620 0.00191 -0.00003 0.00392 0.00170 2.08790 A69 2.29078 0.00079 -0.00001 0.00396 0.00360 2.29438 A70 1.81350 -0.00275 0.00004 -0.01316 -0.01281 1.80068 A71 1.31398 0.00078 -0.00002 -0.02668 -0.02667 1.28732 A72 1.87396 0.00077 -0.00001 -0.01445 -0.01547 1.85848 A73 2.10096 0.00024 -0.00002 0.05023 0.05035 2.15131 A74 2.02150 -0.00017 0.00004 -0.00555 -0.00527 2.01623 A75 1.90616 -0.00206 0.00003 -0.01905 -0.01988 1.88628 A76 2.27515 -0.00339 0.00000 -0.00257 -0.00224 2.27291 A77 2.10150 0.00543 -0.00003 0.02106 0.02137 2.12287 A78 1.87967 0.00126 0.00003 0.03034 0.03058 1.91025 A79 2.28714 -0.00084 0.00001 -0.02344 -0.02354 2.26360 A80 2.11567 -0.00041 -0.00003 -0.00682 -0.00697 2.10870 A81 1.91978 -0.00164 -0.00001 -0.00618 -0.00761 1.91217 D1 -0.67063 -0.00152 0.00004 0.03566 0.03608 -0.63456 D2 3.03147 -0.00007 0.00008 -0.01107 -0.01098 3.02049 D3 2.60922 0.00013 -0.00003 0.07868 0.07943 2.68865 D4 0.02814 0.00159 0.00001 0.03194 0.03237 0.06051 D5 -0.01187 0.00014 0.00000 -0.00328 -0.00333 -0.01520 D6 -0.83947 0.00153 0.00000 -0.00889 -0.00907 -0.84854 D7 -1.18784 0.00128 0.00000 -0.00357 -0.00353 -1.19136 D8 -2.99540 0.00151 -0.00007 0.04164 0.04142 -2.95399 D9 0.81194 -0.00120 -0.00001 0.00202 0.00217 0.81411 D10 -0.01566 0.00019 0.00000 -0.00359 -0.00358 -0.01924 D11 -0.36402 -0.00006 -0.00001 0.00173 0.00197 -0.36206 D12 -2.17159 0.00017 -0.00007 0.04694 0.04691 -2.12468 D13 1.15347 -0.00118 0.00000 -0.01073 -0.01106 1.14240 D14 0.32587 0.00021 0.00000 -0.01633 -0.01681 0.30906 D15 -0.02250 -0.00004 0.00000 -0.01102 -0.01127 -0.03376 D16 -1.83006 0.00018 -0.00007 0.03419 0.03368 -1.79638 D17 2.98904 -0.00146 0.00007 -0.04529 -0.04504 2.94400 D18 2.16144 -0.00007 0.00007 -0.05089 -0.05078 2.11066 D19 1.81308 -0.00032 0.00007 -0.04558 -0.04524 1.76784 D20 0.00551 -0.00009 0.00000 -0.00037 -0.00030 0.00522 D21 -1.60342 0.00021 0.00004 -0.00288 -0.00296 -1.60638 D22 -2.69283 -0.00044 0.00003 -0.00594 -0.00591 -2.69874 D23 0.02968 -0.00031 0.00000 0.00687 0.00685 0.03653 D24 -2.09516 -0.00021 -0.00004 0.07181 0.07070 -2.02446 D25 2.46410 0.00078 0.00002 0.02976 0.02960 2.49371 D26 1.37469 0.00012 0.00000 0.02670 0.02666 1.40135 D27 -2.18599 0.00026 -0.00002 0.03951 0.03942 -2.14657 D28 1.97236 0.00035 -0.00007 0.10445 0.10327 2.07563 D29 2.81181 0.00111 0.00000 -0.02003 -0.02060 2.79121 D30 -1.46890 0.00112 0.00002 -0.01964 -0.01944 -1.48834 D31 0.63840 0.00158 -0.00001 -0.02643 -0.02678 0.61162 D32 -0.88144 -0.00069 -0.00003 0.02600 0.02585 -0.85560 D33 1.12103 -0.00068 -0.00001 0.02639 0.02701 1.14804 D34 -3.05485 -0.00022 -0.00004 0.01960 0.01967 -3.03518 D35 0.96289 -0.00016 0.00002 -0.04163 -0.04074 0.92215 D36 2.96536 -0.00015 0.00003 -0.04124 -0.03958 2.92578 D37 -1.21052 0.00031 0.00000 -0.04803 -0.04692 -1.25744 D38 2.00706 0.00012 0.00008 -0.06063 -0.06037 1.94669 D39 0.68689 0.00134 -0.00003 -0.03755 -0.03788 0.64900 D40 -2.61086 -0.00009 0.00003 -0.08303 -0.08364 -2.69450 D41 -3.01414 -0.00072 -0.00006 0.00056 0.00084 -3.01330 D42 -0.02869 -0.00216 0.00000 -0.04493 -0.04492 -0.07362 D43 -0.64263 -0.00161 0.00001 0.04424 0.04455 -0.59807 D44 -2.81695 -0.00124 -0.00001 0.03083 0.03124 -2.78571 D45 1.46238 -0.00133 -0.00002 0.03300 0.03246 1.49484 D46 3.05084 0.00033 0.00004 -0.00635 -0.00547 3.04537 D47 0.87652 0.00070 0.00003 -0.01976 -0.01879 0.85773 D48 -1.12733 0.00060 0.00001 -0.01759 -0.01757 -1.14490 D49 1.18930 0.00033 -0.00001 0.05280 0.05198 1.24129 D50 -0.98502 0.00070 -0.00003 0.03939 0.03867 -0.94635 D51 -2.98888 0.00061 -0.00004 0.04157 0.03989 -2.94899 D52 1.61117 -0.00043 -0.00004 -0.00089 -0.00085 1.61032 D53 2.70073 -0.00013 -0.00001 -0.00878 -0.00895 2.69178 D54 0.02973 -0.00031 0.00000 0.00691 0.00690 0.03663 D55 2.05551 0.00199 -0.00001 0.01828 0.01799 2.07351 D56 -2.47147 -0.00077 -0.00002 -0.02860 -0.02819 -2.49967 D57 -1.38192 -0.00047 0.00001 -0.03649 -0.03629 -1.41820 D58 2.23027 -0.00064 0.00002 -0.02080 -0.02045 2.20983 D59 -2.02714 0.00166 0.00001 -0.00943 -0.00935 -2.03648 D60 0.95640 -0.00095 -0.00003 0.02716 0.02699 0.98339 D61 0.00324 -0.00018 0.00001 -0.01559 -0.01543 -0.01219 D62 2.16406 -0.00037 0.00002 -0.00711 -0.00693 2.15714 D63 -2.08247 -0.00040 0.00000 -0.01605 -0.01564 -2.09811 D64 0.74660 -0.00066 0.00003 0.01379 0.01370 0.76030 D65 -2.15762 0.00022 -0.00002 -0.01326 -0.01318 -2.17080 D66 0.00320 0.00003 0.00000 -0.00478 -0.00467 -0.00147 D67 2.03986 0.00001 -0.00002 -0.01372 -0.01338 2.02647 D68 -1.41426 -0.00025 0.00001 0.01612 0.01596 -1.39830 D69 2.08779 0.00041 0.00000 -0.00362 -0.00380 2.08400 D70 -2.03457 0.00022 0.00002 0.00487 0.00471 -2.02986 D71 0.00208 0.00019 0.00000 -0.00408 -0.00400 -0.00192 D72 2.83115 -0.00007 0.00003 0.02577 0.02534 2.85650 D73 -0.75338 0.00064 -0.00003 -0.03505 -0.03476 -0.78815 D74 1.40744 0.00045 -0.00001 -0.02657 -0.02625 1.38119 D75 -2.83909 0.00042 -0.00003 -0.03551 -0.03497 -2.87406 D76 -0.01002 0.00016 0.00000 -0.00567 -0.00562 -0.01565 D77 -2.79086 0.00021 0.00003 0.01745 0.01718 -2.77369 D78 -1.70303 -0.00017 -0.00001 0.00693 0.00687 -1.69616 D79 1.96970 -0.00054 -0.00001 0.02477 0.02468 1.99438 D80 0.08792 -0.00104 0.00000 0.04332 0.04406 0.13198 D81 -2.09253 0.00063 -0.00007 0.09444 0.09449 -1.99804 D82 -0.87286 0.00058 0.00003 -0.00983 -0.01047 -0.88333 D83 0.21498 0.00020 0.00000 -0.02035 -0.02078 0.19420 D84 -2.39548 -0.00017 -0.00001 -0.00252 -0.00297 -2.39845 D85 2.00592 -0.00067 0.00000 0.01604 0.01642 2.02234 D86 -0.17453 0.00100 -0.00007 0.06715 0.06685 -0.10768 D87 1.54284 0.00045 0.00004 0.00400 0.00366 1.54650 D88 2.63068 0.00007 0.00000 -0.00652 -0.00665 2.62403 D89 0.02022 -0.00030 0.00000 0.01132 0.01116 0.03138 D90 -1.86156 -0.00080 0.00001 0.02987 0.03055 -1.83102 D91 2.24117 0.00087 -0.00006 0.08099 0.08097 2.32215 D92 -1.53567 -0.00072 -0.00005 0.00015 -0.00005 -1.53572 D93 -2.63575 0.00010 -0.00001 0.00891 0.00888 -2.62687 D94 0.02003 -0.00029 0.00000 0.01123 0.01108 0.03111 D95 1.86282 0.00144 -0.00004 0.02436 0.02458 1.88739 D96 -2.20832 -0.00097 0.00005 -0.04006 -0.04048 -2.24880 D97 2.79885 -0.00050 -0.00003 -0.01113 -0.01138 2.78747 D98 1.69877 0.00033 0.00001 -0.00237 -0.00246 1.69631 D99 -1.92863 -0.00007 0.00001 -0.00005 -0.00025 -1.92889 D100 -0.08585 0.00167 -0.00002 0.01309 0.01324 -0.07261 D101 2.12620 -0.00074 0.00006 -0.05134 -0.05182 2.07439 D102 0.86346 -0.00072 -0.00004 0.02940 0.02965 0.89312 D103 -0.23662 0.00011 0.00000 0.03816 0.03858 -0.19804 D104 2.41917 -0.00029 0.00001 0.04048 0.04078 2.45995 D105 -2.02124 0.00145 -0.00003 0.05362 0.05427 -1.96696 D106 0.19082 -0.00096 0.00005 -0.01081 -0.01078 0.18003 D107 -0.47553 0.00022 0.00001 -0.00529 -0.00525 -0.48078 D108 -0.03419 0.00059 0.00000 -0.00848 -0.00848 -0.04267 D109 0.44783 0.00103 0.00001 0.00837 0.00830 0.45613 D110 -0.06824 0.00052 0.00002 -0.01562 -0.01574 -0.08398 D111 2.15771 -0.00230 0.00006 -0.05329 -0.05401 2.10370 D112 -1.76181 -0.00143 0.00008 -0.02632 -0.02648 -1.78829 D113 -0.01495 0.00016 0.00000 -0.00359 -0.00361 -0.01856 D114 0.42639 0.00053 -0.00002 -0.00678 -0.00684 0.41955 D115 0.90842 0.00097 0.00000 0.01007 0.00994 0.91836 D116 0.39234 0.00045 0.00001 -0.01392 -0.01409 0.37825 D117 2.61829 -0.00237 0.00004 -0.05159 -0.05237 2.56592 D118 -1.30122 -0.00150 0.00007 -0.02463 -0.02484 -1.32607 D119 -0.93427 -0.00064 0.00000 -0.01993 -0.01985 -0.95412 D120 -0.49293 -0.00026 -0.00002 -0.02312 -0.02307 -0.51601 D121 -0.01090 0.00017 0.00000 -0.00628 -0.00630 -0.01720 D122 -0.52698 -0.00034 0.00001 -0.03026 -0.03033 -0.55731 D123 1.69897 -0.00316 0.00004 -0.06794 -0.06860 1.63036 D124 -2.22054 -0.00229 0.00007 -0.04097 -0.04108 -2.26162 D125 -0.46869 0.00018 0.00000 -0.02028 -0.02030 -0.48898 D126 -0.02735 0.00055 -0.00002 -0.02346 -0.02352 -0.05087 D127 0.45468 0.00099 0.00000 -0.00662 -0.00675 0.44793 D128 -0.06140 0.00048 0.00001 -0.03061 -0.03078 -0.09218 D129 2.16455 -0.00234 0.00004 -0.06828 -0.06905 2.09550 D130 -1.75496 -0.00147 0.00006 -0.04131 -0.04153 -1.79649 D131 -2.57432 0.00193 -0.00003 0.03170 0.03142 -2.54290 D132 -2.13298 0.00230 -0.00005 0.02851 0.02820 -2.10478 D133 -1.65095 0.00274 -0.00003 0.04535 0.04498 -1.60598 D134 -2.16703 0.00223 -0.00002 0.02137 0.02094 -2.14609 D135 0.05892 -0.00059 0.00001 -0.01631 -0.01733 0.04158 D136 2.42259 0.00027 0.00003 0.01066 0.01019 2.43278 D137 1.28095 0.00167 -0.00007 0.00400 0.00397 1.28492 D138 1.72229 0.00204 -0.00008 0.00081 0.00074 1.72303 D139 2.20432 0.00248 -0.00006 0.01766 0.01752 2.22183 D140 1.68824 0.00197 -0.00006 -0.00633 -0.00652 1.68172 D141 -2.36900 -0.00085 -0.00002 -0.04400 -0.04479 -2.41379 D142 -0.00532 0.00001 0.00000 -0.01703 -0.01727 -0.02259 D143 -2.09930 0.00087 -0.00006 0.06619 0.06575 -2.03355 D144 1.01252 0.00047 -0.00004 0.04398 0.04423 1.05674 D145 -2.01797 -0.00043 -0.00007 0.05387 0.05354 -1.96444 D146 1.09385 -0.00083 -0.00005 0.03166 0.03201 1.12585 D147 -1.66830 0.00159 -0.00004 0.07187 0.07181 -1.59650 D148 1.44352 0.00118 -0.00002 0.04966 0.05028 1.49380 D149 -2.48661 0.00131 -0.00006 0.07581 0.07488 -2.41173 D150 0.62521 0.00091 -0.00004 0.05360 0.05335 0.67856 D151 -0.07711 0.00119 -0.00006 0.05782 0.05712 -0.01999 D152 3.03471 0.00079 -0.00003 0.03561 0.03559 3.07030 D153 2.37637 0.00179 -0.00006 0.11407 0.11227 2.48864 D154 -0.79499 0.00139 -0.00003 0.09186 0.09074 -0.70425 D155 2.01931 -0.00058 0.00009 -0.09717 -0.09673 1.92258 D156 -1.08127 -0.00075 0.00010 -0.09991 -0.09882 -1.18010 D157 2.07673 -0.00075 0.00005 -0.05490 -0.05599 2.02074 D158 -1.02385 -0.00091 0.00006 -0.05764 -0.05809 -1.08194 D159 1.62978 -0.00099 0.00002 -0.04135 -0.04158 1.58820 D160 -1.47080 -0.00115 0.00003 -0.04409 -0.04368 -1.51448 D161 2.45745 -0.00060 0.00004 -0.04456 -0.04571 2.41174 D162 -0.64314 -0.00077 0.00005 -0.04730 -0.04781 -0.69094 D163 -0.02283 0.00002 0.00003 -0.02727 -0.02827 -0.05110 D164 -3.12342 -0.00015 0.00004 -0.03001 -0.03037 3.12940 D165 -2.42667 -0.00099 0.00004 -0.08136 -0.08206 -2.50873 D166 0.75593 -0.00115 0.00005 -0.08410 -0.08416 0.67177 D167 0.06490 -0.00132 0.00008 -0.07758 -0.07715 -0.01224 D168 -3.05038 -0.00080 0.00006 -0.05757 -0.05746 -3.10784 D169 -0.02676 0.00076 -0.00007 0.06549 0.06572 0.03896 D170 3.07867 0.00089 -0.00008 0.06732 0.06702 -3.13750 Item Value Threshold Converged? Maximum Force 0.025488 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.194088 0.001800 NO RMS Displacement 0.031488 0.001200 NO Predicted change in Energy=-4.367420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313848 -0.887041 -0.682640 2 6 0 -1.507519 0.047414 -1.365758 3 6 0 -1.482935 0.053486 1.364157 4 6 0 -2.308108 -0.877147 0.701429 5 6 0 -1.339954 1.444484 -0.796058 6 1 0 -0.442163 1.908390 -1.217044 7 1 0 -2.179803 2.063716 -1.139223 8 6 0 -1.315991 1.446355 0.780205 9 1 0 -0.405321 1.909808 1.173619 10 1 0 -2.144763 2.068668 1.144173 11 1 0 -1.379331 -0.010733 2.446065 12 1 0 -1.429519 -0.043083 -2.450004 13 6 0 0.415461 -0.846635 0.711540 14 6 0 0.416303 -0.804260 -0.722712 15 6 0 1.568575 -0.020982 1.155204 16 6 0 1.606638 -0.000504 -1.121384 17 8 0 2.235759 0.464520 -0.003804 18 8 0 1.920241 0.282932 2.251598 19 8 0 2.004881 0.282794 -2.209342 20 1 0 0.188002 -1.731697 1.289131 21 1 0 0.207348 -1.666668 -1.342075 22 1 0 -2.788544 -1.699662 -1.227430 23 1 0 -2.774671 -1.685492 1.260352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410682 0.000000 3 C 2.400913 2.730033 0.000000 4 C 1.384116 2.401878 1.409324 0.000000 5 C 2.529297 1.518039 2.573295 2.927415 0.000000 6 H 3.406351 2.149495 3.344618 3.862836 1.094745 7 H 2.988880 2.137465 3.285356 3.471763 1.098433 8 C 2.929227 2.568828 1.519525 2.527679 1.576446 9 H 3.861416 3.336433 2.154875 3.407444 2.229280 10 H 3.478800 3.285012 2.132456 2.983376 2.191305 11 H 3.380833 3.814422 1.088753 2.158021 3.553951 12 H 2.148925 1.090808 3.815757 3.376257 2.226301 13 C 3.065045 2.968560 2.200008 2.723759 3.256311 14 C 2.731700 2.199989 2.949212 3.075045 2.854237 15 C 4.381888 3.977724 3.059562 3.995948 3.796651 16 C 4.043348 3.124099 3.965639 4.406403 3.297914 17 O 4.794420 4.005125 3.983586 4.790005 3.791269 18 O 5.282623 4.989016 3.524459 4.650564 4.611539 19 O 4.727659 3.619944 4.998734 5.331034 3.812456 20 H 3.295539 3.617799 2.446331 2.703000 4.095215 21 H 2.720129 2.424749 3.624869 3.335681 3.517321 22 H 1.087422 2.170814 3.390349 2.151244 3.488574 23 H 2.150604 3.391916 2.168733 1.087887 4.010485 6 7 8 9 10 6 H 0.000000 7 H 1.746303 0.000000 8 C 2.228464 2.193515 0.000000 9 H 2.390947 2.919197 1.094935 0.000000 10 H 2.915455 2.283671 1.098458 1.746929 0.000000 11 H 4.240245 4.218813 2.214093 2.501257 2.569965 12 H 2.510639 2.592233 3.558871 4.241863 4.229560 13 C 3.470607 4.316348 2.874099 2.912933 3.903961 14 C 2.887870 3.890827 3.213233 3.411348 4.277620 15 C 3.659659 4.864226 3.257978 2.761259 4.260943 16 C 2.801895 4.312593 3.775077 3.600599 4.846363 17 O 3.275359 4.831541 3.767439 3.232721 4.804177 18 O 4.500505 5.610635 3.740555 3.035952 4.575970 19 O 3.100846 4.672089 4.617300 4.461017 5.626274 20 H 4.464107 5.090045 3.552607 3.691331 4.461567 21 H 3.635730 4.433441 4.063932 4.415343 5.066221 22 H 4.303911 3.813314 4.012036 4.947025 4.498808 23 H 4.949148 4.490923 3.488088 4.306684 3.808412 11 12 13 14 15 11 H 0.000000 12 H 4.896433 0.000000 13 C 2.632221 3.747666 0.000000 14 C 3.727617 2.640073 1.434877 0.000000 15 C 3.218163 4.688985 1.486006 2.338338 0.000000 16 C 4.652183 3.314407 2.344024 1.490591 2.276999 17 O 4.392789 4.435743 2.354640 2.331748 1.422725 18 O 3.318317 5.782062 2.431474 3.505757 1.190845 19 O 5.762974 3.458210 3.511896 2.432146 3.406291 20 H 2.599374 4.410093 1.081057 2.227054 2.202377 21 H 4.428281 2.557902 2.221058 1.082137 3.285974 22 H 4.281698 2.466959 3.840952 3.365640 5.242080 23 H 2.481474 4.274772 3.343923 3.858941 4.652466 16 17 18 19 20 16 C 0.000000 17 O 1.364194 0.000000 18 O 3.399366 2.284593 0.000000 19 O 1.192689 2.225023 4.461744 0.000000 20 H 3.289398 3.269305 2.825902 4.427024 0.000000 21 H 2.186966 3.232241 4.432768 2.789924 2.632081 22 H 4.713386 5.605762 6.181179 5.279318 3.897940 23 H 5.263813 5.596879 5.186470 6.225516 2.963173 21 22 23 21 H 0.000000 22 H 2.998266 0.000000 23 H 3.957956 2.487861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346687 0.695290 -0.826508 2 6 0 -1.484378 1.377500 0.057256 3 6 0 -1.473017 -1.352468 0.072252 4 6 0 -2.347246 -0.688746 -0.811712 5 6 0 -1.239261 0.811834 1.444477 6 1 0 -0.314109 1.229796 1.854193 7 1 0 -2.040248 1.161501 2.109842 8 6 0 -1.223044 -0.764515 1.450940 9 1 0 -0.289098 -1.161005 1.862550 10 1 0 -2.016300 -1.122015 2.121424 11 1 0 -1.378657 -2.435116 0.006265 12 1 0 -1.406358 2.461004 -0.041704 13 6 0 0.373458 -0.712825 -0.938402 14 6 0 0.383855 0.721542 -0.901586 15 6 0 1.570103 -1.159550 -0.178999 16 6 0 1.620570 1.116869 -0.169387 17 8 0 2.269940 -0.002313 0.262787 18 8 0 1.933289 -2.256676 0.108267 19 8 0 2.039892 2.203740 0.086326 20 1 0 0.092421 -1.292327 -1.806663 21 1 0 0.128531 1.338955 -1.752839 22 1 0 -2.864799 1.239679 -1.612438 23 1 0 -2.862464 -1.248076 -1.589657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194983 0.7910560 0.6160992 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.3096979374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672571945 A.U. after 13 cycles Convg = 0.9231D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003222627 0.004214856 -0.000928034 2 6 0.013996722 -0.002426006 0.002988357 3 6 0.013903778 -0.000056381 -0.003510446 4 6 -0.003010078 0.001371283 0.001780626 5 6 0.000924312 0.000505060 0.006901880 6 1 0.000007314 0.000208882 0.001181764 7 1 -0.000656501 -0.001671529 -0.000295818 8 6 0.000114310 -0.000268005 -0.007845450 9 1 0.000016827 -0.000109929 -0.001032372 10 1 -0.000237176 -0.001457678 0.000503425 11 1 0.000285569 -0.000744013 -0.000760835 12 1 0.001304102 0.001172572 0.002124202 13 6 -0.009380005 0.000321378 -0.008322286 14 6 -0.008945533 -0.009912288 0.003688153 15 6 -0.008731691 0.002417309 -0.016645989 16 6 -0.017754982 -0.000211567 0.003279156 17 8 0.001101121 0.004709474 0.024850816 18 8 0.007952801 0.002541379 0.012880677 19 8 0.006244216 0.001330587 -0.022008839 20 1 0.002501548 -0.000364144 0.000323652 21 1 0.002228473 -0.000747637 0.000922404 22 1 0.000726044 -0.000512329 0.000143278 23 1 0.000631456 -0.000311274 -0.000218318 ------------------------------------------------------------------- Cartesian Forces: Max 0.024850816 RMS 0.006634694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022476435 RMS 0.002318977 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -3.27D-03 DEPred=-4.37D-03 R= 7.49D-01 SS= 1.41D+00 RLast= 5.82D-01 DXNew= 1.0091D+00 1.7446D+00 Trust test= 7.49D-01 RLast= 5.82D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00195 0.00271 0.00339 0.00481 Eigenvalues --- 0.00549 0.00569 0.00626 0.00688 0.00803 Eigenvalues --- 0.00983 0.01096 0.01275 0.01421 0.01754 Eigenvalues --- 0.01834 0.02087 0.02136 0.02176 0.02260 Eigenvalues --- 0.02617 0.02676 0.02847 0.02892 0.03056 Eigenvalues --- 0.03268 0.03522 0.03927 0.04428 0.04792 Eigenvalues --- 0.05719 0.05812 0.07667 0.08762 0.08972 Eigenvalues --- 0.09701 0.09904 0.11352 0.14524 0.17067 Eigenvalues --- 0.19282 0.21992 0.23520 0.24024 0.25318 Eigenvalues --- 0.26835 0.28185 0.28441 0.28671 0.29185 Eigenvalues --- 0.29483 0.29917 0.30638 0.34867 0.38332 Eigenvalues --- 0.40051 0.40158 0.45453 0.48611 0.70790 Eigenvalues --- 1.486401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.57266283D-03 EMin= 6.83445023D-04 Quartic linear search produced a step of -0.00713. Iteration 1 RMS(Cart)= 0.02198426 RMS(Int)= 0.00091366 Iteration 2 RMS(Cart)= 0.00077491 RMS(Int)= 0.00041741 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00041741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041741 Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001754 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001966 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002133 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002259 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 -0.00037 0.00008 0.00077 0.00115 2.66695 R2 2.61560 -0.00199 -0.00007 0.02724 0.02681 2.64241 R3 5.16217 -0.00172 0.00014 -0.01396 -0.01356 5.14860 R4 5.14030 0.00040 -0.00025 0.04172 0.04183 5.18213 R5 2.05493 -0.00001 -0.00001 0.00016 0.00015 2.05508 R6 2.86868 -0.00067 -0.00005 0.00082 0.00091 2.86959 R7 2.06133 -0.00032 -0.00001 0.00041 0.00092 2.06225 R8 4.15738 -0.00401 0.00000 0.00000 0.00003 4.15741 R9 4.58211 -0.00114 0.00007 0.01039 0.01024 4.59235 R10 2.66324 0.00028 0.00017 -0.00604 -0.00621 2.65702 R11 2.87149 -0.00101 -0.00007 0.00229 0.00220 2.87369 R12 2.05745 0.00043 0.00005 -0.00841 -0.00843 2.04901 R13 4.15741 -0.00384 0.00000 0.00000 0.00001 4.15742 R14 4.62290 -0.00107 0.00010 0.05516 0.05460 4.67750 R15 5.14716 -0.00152 0.00018 -0.02738 -0.02740 5.11975 R16 5.10793 0.00050 0.00005 0.03139 0.03057 5.13850 R17 2.05581 -0.00015 -0.00001 0.00007 0.00006 2.05587 R18 2.06877 -0.00036 0.00001 -0.00055 -0.00054 2.06823 R19 2.07574 -0.00035 0.00001 -0.00233 -0.00232 2.07342 R20 2.97905 -0.00688 -0.00007 -0.04914 -0.04912 2.92993 R21 5.39373 -0.00249 0.00045 0.03101 0.03178 5.42551 R22 2.06913 -0.00040 0.00001 -0.00068 -0.00066 2.06846 R23 2.07578 -0.00048 0.00000 -0.00196 -0.00196 2.07382 R24 5.43126 -0.00274 0.00051 0.02067 0.02083 5.45209 R25 4.97418 -0.00260 0.00005 -0.04547 -0.04525 4.92893 R26 4.98902 -0.00331 0.00008 -0.05609 -0.05650 4.93252 R27 2.71153 -0.00451 0.00013 -0.02522 -0.02449 2.68703 R28 2.80814 0.00070 0.00009 -0.00153 -0.00181 2.80633 R29 2.04290 0.00039 0.00001 0.00702 0.00761 2.05051 R30 2.81681 -0.00099 -0.00013 -0.00320 -0.00275 2.81406 R31 2.04494 0.00001 0.00004 -0.00631 -0.00599 2.03895 R32 2.68856 -0.00972 -0.00058 -0.05562 -0.05666 2.63190 R33 2.25037 0.01486 0.00001 0.05647 0.05648 2.30686 R34 2.57795 0.01653 0.00067 0.07868 0.07922 2.65717 R35 2.25386 0.02248 -0.00009 -0.00771 -0.00781 2.24605 A1 2.06818 -0.00057 -0.00004 -0.00296 -0.00278 2.06539 A2 2.09662 0.00040 -0.00004 0.00200 0.00193 2.09855 A3 1.58110 -0.00019 -0.00001 -0.00212 -0.00177 1.57933 A4 1.81381 -0.00041 -0.00013 0.01028 0.01019 1.82400 A5 2.10381 -0.00001 0.00012 -0.00573 -0.00657 2.09724 A6 2.03933 0.00006 0.00024 -0.03522 -0.03530 2.00403 A7 1.63982 -0.00001 0.00023 -0.03247 -0.03177 1.60805 A8 2.08402 -0.00075 -0.00015 -0.00727 -0.00763 2.07639 A9 2.05697 -0.00072 -0.00001 0.00163 0.00142 2.05839 A10 2.02805 0.00053 -0.00001 0.01832 0.01842 2.04648 A11 2.17590 0.00082 0.00027 0.00775 0.00785 2.18375 A12 1.47112 0.00016 0.00021 -0.04802 -0.04772 1.42340 A13 2.08164 -0.00076 -0.00021 0.00407 0.00399 2.08563 A14 2.07608 -0.00144 -0.00013 0.00777 0.00712 2.08320 A15 2.01031 0.00132 0.00017 0.00146 0.00166 2.01196 A16 2.19209 0.00080 0.00027 0.00411 0.00428 2.19637 A17 1.49315 -0.00014 0.00005 -0.02284 -0.02262 1.47054 A18 2.06846 -0.00080 0.00002 -0.01237 -0.01247 2.05599 A19 1.57874 -0.00029 0.00005 -0.00798 -0.00816 1.57057 A20 1.79157 -0.00033 -0.00004 -0.00435 -0.00460 1.78697 A21 2.10210 -0.00006 0.00006 0.00563 0.00525 2.10736 A22 2.09459 0.00068 -0.00003 0.00071 0.00070 2.09529 A23 2.02112 0.00028 0.00025 -0.03359 -0.03327 1.98785 A24 1.62024 0.00016 0.00027 -0.03521 -0.03483 1.58541 A25 1.91367 -0.00025 0.00003 -0.00529 -0.00517 1.90850 A26 1.89355 -0.00056 -0.00014 -0.00123 -0.00128 1.89226 A27 1.95845 0.00036 0.00003 0.00858 0.00849 1.96694 A28 1.84212 0.00024 0.00004 -0.00525 -0.00515 1.83696 A29 1.95146 -0.00043 -0.00007 -0.00096 -0.00107 1.95040 A30 1.40922 0.00029 0.00011 0.01060 0.01069 1.41991 A31 1.90004 0.00063 0.00010 0.00336 0.00335 1.90339 A32 2.74567 -0.00122 -0.00027 -0.00884 -0.00918 2.73649 A33 1.53668 0.00024 0.00007 0.00200 0.00225 1.53892 A34 1.96221 0.00050 0.00001 0.00518 0.00519 1.96740 A35 1.91908 -0.00044 -0.00001 -0.00280 -0.00281 1.91627 A36 1.88503 -0.00055 -0.00006 -0.00304 -0.00322 1.88181 A37 1.95240 -0.00037 -0.00007 -0.00355 -0.00365 1.94875 A38 1.89706 0.00059 0.00009 0.00777 0.00802 1.90508 A39 1.55512 0.00018 -0.00002 0.00258 0.00243 1.55754 A40 1.84280 0.00026 0.00004 -0.00398 -0.00399 1.83882 A41 1.41539 0.00020 0.00014 0.00373 0.00388 1.41928 A42 2.72490 -0.00107 -0.00019 -0.00971 -0.00990 2.71500 A43 1.85974 0.00027 -0.00002 0.00704 0.00744 1.86717 A44 1.93232 -0.00277 0.00028 -0.03684 -0.03722 1.89510 A45 0.93556 0.00006 -0.00012 0.00070 0.00057 0.93613 A46 0.82874 0.00012 -0.00001 0.00551 0.00531 0.83405 A47 1.56800 0.00023 -0.00006 0.01292 0.01336 1.58136 A48 2.47069 -0.00250 0.00029 -0.03244 -0.03323 2.43746 A49 0.82321 0.00069 -0.00001 0.00024 0.00015 0.82335 A50 1.57147 -0.00010 0.00001 0.00102 0.00144 1.57291 A51 1.58786 -0.00192 0.00035 -0.02150 -0.02147 1.56639 A52 2.11023 0.00128 -0.00003 0.02482 0.02438 2.13461 A53 2.27798 0.00057 -0.00001 0.01120 0.01137 2.28935 A54 1.72736 -0.00268 0.00032 -0.04626 -0.04670 1.68066 A55 1.33302 0.00061 0.00008 0.02162 0.02138 1.35440 A56 1.85622 0.00176 -0.00010 0.02095 0.02142 1.87764 A57 2.16319 -0.00037 -0.00029 0.01357 0.01255 2.17575 A58 2.04726 -0.00080 0.00017 -0.03747 -0.03716 2.01010 A59 0.93885 0.00000 -0.00010 -0.00387 -0.00405 0.93481 A60 0.82245 0.00011 -0.00001 0.00633 0.00645 0.82890 A61 1.55465 0.00026 0.00002 -0.00278 -0.00338 1.55127 A62 2.52938 -0.00282 0.00024 -0.04843 -0.04813 2.48125 A63 1.87873 0.00013 -0.00001 -0.00367 -0.00429 1.87444 A64 1.99478 -0.00291 0.00022 -0.04750 -0.04679 1.94799 A65 0.83096 0.00044 -0.00006 0.00576 0.00568 0.83663 A66 1.61941 -0.00032 -0.00005 -0.00586 -0.00641 1.61300 A67 1.63050 -0.00249 0.00043 -0.05177 -0.05102 1.57948 A68 2.08790 0.00147 -0.00001 -0.00167 -0.00231 2.08559 A69 2.29438 0.00033 -0.00003 0.00419 0.00359 2.29798 A70 1.80068 -0.00269 0.00009 -0.03233 -0.03106 1.76963 A71 1.28732 0.00108 0.00019 -0.01565 -0.01559 1.27173 A72 1.85848 0.00108 0.00011 -0.00871 -0.01035 1.84814 A73 2.15131 -0.00034 -0.00036 0.04537 0.04526 2.19657 A74 2.01623 0.00009 0.00004 -0.00192 -0.00210 2.01413 A75 1.88628 0.00226 0.00014 0.00699 0.00589 1.89218 A76 2.27291 0.00155 0.00002 -0.00444 -0.00398 2.26893 A77 2.12287 -0.00381 -0.00015 -0.00402 -0.00389 2.11898 A78 1.91025 -0.00357 -0.00022 -0.01003 -0.01003 1.90022 A79 2.26360 -0.00227 0.00017 0.00009 -0.00012 2.26348 A80 2.10870 0.00585 0.00005 0.01112 0.01079 2.11949 A81 1.91217 -0.00152 0.00005 -0.00925 -0.01017 1.90200 D1 -0.63456 -0.00166 -0.00026 -0.00660 -0.00677 -0.64132 D2 3.02049 0.00014 0.00008 -0.03835 -0.03817 2.98232 D3 2.68865 -0.00050 -0.00057 0.03526 0.03504 2.72370 D4 0.06051 0.00130 -0.00023 0.00351 0.00365 0.06416 D5 -0.01520 0.00021 0.00002 0.00603 0.00598 -0.00922 D6 -0.84854 0.00120 0.00006 -0.00481 -0.00475 -0.85329 D7 -1.19136 0.00104 0.00003 -0.00402 -0.00397 -1.19533 D8 -2.95399 0.00108 -0.00030 0.03943 0.03929 -2.91470 D9 0.81411 -0.00085 -0.00002 0.01154 0.01152 0.82562 D10 -0.01924 0.00015 0.00003 0.00070 0.00079 -0.01845 D11 -0.36206 -0.00002 -0.00001 0.00149 0.00156 -0.36049 D12 -2.12468 0.00003 -0.00033 0.04494 0.04482 -2.07986 D13 1.14240 -0.00063 0.00008 0.00005 -0.00021 1.14220 D14 0.30906 0.00036 0.00012 -0.01079 -0.01094 0.29812 D15 -0.03376 0.00020 0.00008 -0.01000 -0.01016 -0.04392 D16 -1.79638 0.00024 -0.00024 0.03345 0.03310 -1.76329 D17 2.94400 -0.00092 0.00032 -0.03518 -0.03488 2.90912 D18 2.11066 0.00008 0.00036 -0.04602 -0.04561 2.06505 D19 1.76784 -0.00008 0.00032 -0.04523 -0.04483 1.72300 D20 0.00522 -0.00004 0.00000 -0.00178 -0.00158 0.00364 D21 -1.60638 0.00035 0.00002 0.00379 0.00383 -1.60255 D22 -2.69874 -0.00023 0.00004 -0.00473 -0.00454 -2.70328 D23 0.03653 -0.00023 -0.00005 -0.00118 -0.00136 0.03517 D24 -2.02446 -0.00059 -0.00050 0.05568 0.05394 -1.97053 D25 2.49371 0.00047 -0.00021 0.02484 0.02467 2.51838 D26 1.40135 -0.00012 -0.00019 0.01632 0.01630 1.41765 D27 -2.14657 -0.00011 -0.00028 0.01987 0.01948 -2.12709 D28 2.07563 -0.00048 -0.00074 0.07672 0.07478 2.15040 D29 2.79121 0.00135 0.00015 0.01336 0.01335 2.80455 D30 -1.48834 0.00119 0.00014 0.00363 0.00381 -1.48453 D31 0.61162 0.00183 0.00019 0.01238 0.01250 0.62412 D32 -0.85560 -0.00077 -0.00018 0.04000 0.03975 -0.81585 D33 1.14804 -0.00092 -0.00019 0.03027 0.03021 1.17825 D34 -3.03518 -0.00028 -0.00014 0.03902 0.03890 -2.99628 D35 0.92215 0.00041 0.00029 -0.00629 -0.00617 0.91598 D36 2.92578 0.00026 0.00028 -0.01602 -0.01570 2.91008 D37 -1.25744 0.00090 0.00033 -0.00728 -0.00702 -1.26446 D38 1.94669 0.00062 0.00043 -0.04392 -0.04375 1.90294 D39 0.64900 0.00139 0.00027 -0.00367 -0.00318 0.64582 D40 -2.69450 0.00043 0.00060 -0.03632 -0.03569 -2.73018 D41 -3.01330 -0.00006 -0.00001 0.02458 0.02492 -2.98838 D42 -0.07362 -0.00102 0.00032 -0.00807 -0.00758 -0.08120 D43 -0.59807 -0.00175 -0.00032 -0.00009 -0.00058 -0.59865 D44 -2.78571 -0.00129 -0.00022 0.00288 0.00253 -2.78318 D45 1.49484 -0.00108 -0.00023 0.01073 0.01046 1.50530 D46 3.04537 0.00042 0.00004 -0.02910 -0.02912 3.01625 D47 0.85773 0.00087 0.00013 -0.02613 -0.02602 0.83172 D48 -1.14490 0.00109 0.00013 -0.01827 -0.01809 -1.16299 D49 1.24129 -0.00103 -0.00037 -0.00121 -0.00184 1.23944 D50 -0.94635 -0.00057 -0.00028 0.00175 0.00126 -0.94509 D51 -2.94899 -0.00036 -0.00028 0.00961 0.00919 -2.93979 D52 1.61032 -0.00052 0.00001 -0.00935 -0.00932 1.60101 D53 2.69178 0.00037 0.00006 -0.01137 -0.01133 2.68046 D54 0.03663 -0.00023 -0.00005 -0.00109 -0.00127 0.03536 D55 2.07351 0.00156 -0.00013 0.03285 0.03223 2.10573 D56 -2.49967 -0.00066 0.00020 -0.01902 -0.01853 -2.51820 D57 -1.41820 0.00023 0.00026 -0.02104 -0.02054 -1.43874 D58 2.20983 -0.00037 0.00015 -0.01076 -0.01048 2.19934 D59 -2.03648 0.00142 0.00007 0.02318 0.02302 -2.01347 D60 0.98339 -0.00103 -0.00019 -0.00224 -0.00237 0.98102 D61 -0.01219 0.00004 0.00011 -0.00968 -0.00963 -0.02183 D62 2.15714 -0.00045 0.00005 -0.01216 -0.01221 2.14493 D63 -2.09811 0.00002 0.00011 -0.01429 -0.01427 -2.11238 D64 0.76030 -0.00076 -0.00010 -0.01756 -0.01770 0.74261 D65 -2.17080 0.00042 0.00009 -0.00845 -0.00841 -2.17921 D66 -0.00147 -0.00007 0.00003 -0.01093 -0.01099 -0.01245 D67 2.02647 0.00040 0.00010 -0.01306 -0.01305 2.01342 D68 -1.39830 -0.00038 -0.00011 -0.01633 -0.01648 -1.41478 D69 2.08400 -0.00001 0.00003 -0.00354 -0.00354 2.08045 D70 -2.02986 -0.00050 -0.00003 -0.00603 -0.00612 -2.03598 D71 -0.00192 -0.00003 0.00003 -0.00815 -0.00819 -0.01010 D72 2.85650 -0.00082 -0.00018 -0.01142 -0.01161 2.84488 D73 -0.78815 0.00088 0.00025 0.00396 0.00420 -0.78394 D74 1.38119 0.00040 0.00019 0.00148 0.00162 1.38281 D75 -2.87406 0.00086 0.00025 -0.00065 -0.00044 -2.87450 D76 -0.01565 0.00008 0.00004 -0.00392 -0.00386 -0.01951 D77 -2.77369 -0.00008 -0.00012 0.00632 0.00586 -2.76783 D78 -1.69616 -0.00008 -0.00005 0.01569 0.01544 -1.68072 D79 1.99438 -0.00063 -0.00018 0.00580 0.00568 2.00006 D80 0.13198 -0.00152 -0.00031 0.01856 0.01929 0.15127 D81 -1.99804 -0.00049 -0.00067 0.05830 0.05751 -1.94054 D82 -0.88333 0.00052 0.00007 0.01297 0.01259 -0.87074 D83 0.19420 0.00052 0.00015 0.02234 0.02217 0.21637 D84 -2.39845 -0.00004 0.00002 0.01246 0.01241 -2.38604 D85 2.02234 -0.00093 -0.00012 0.02521 0.02602 2.04836 D86 -0.10768 0.00011 -0.00048 0.06496 0.06423 -0.04345 D87 1.54650 0.00043 -0.00003 0.00878 0.00843 1.55493 D88 2.62403 0.00043 0.00005 0.01815 0.01801 2.64204 D89 0.03138 -0.00012 -0.00008 0.00826 0.00825 0.03963 D90 -1.83102 -0.00101 -0.00022 0.02102 0.02186 -1.80915 D91 2.32215 0.00002 -0.00058 0.06076 0.06008 2.38222 D92 -1.53572 -0.00048 0.00000 -0.00704 -0.00725 -1.54297 D93 -2.62687 -0.00036 -0.00006 -0.01424 -0.01431 -2.64118 D94 0.03111 -0.00012 -0.00008 0.00826 0.00827 0.03939 D95 1.88739 0.00163 -0.00018 0.02911 0.02963 1.91703 D96 -2.24880 -0.00022 0.00029 -0.02260 -0.02249 -2.27129 D97 2.78747 -0.00005 0.00008 -0.00268 -0.00283 2.78464 D98 1.69631 0.00007 0.00002 -0.00988 -0.00988 1.68643 D99 -1.92889 0.00031 0.00000 0.01262 0.01270 -1.91619 D100 -0.07261 0.00206 -0.00009 0.03347 0.03406 -0.03855 D101 2.07439 0.00020 0.00037 -0.01824 -0.01807 2.05632 D102 0.89312 -0.00054 -0.00021 0.00449 0.00396 0.89708 D103 -0.19804 -0.00042 -0.00028 -0.00272 -0.00309 -0.20113 D104 2.45995 -0.00019 -0.00029 0.01979 0.01949 2.47944 D105 -1.96696 0.00157 -0.00039 0.04064 0.04085 -1.92611 D106 0.18003 -0.00029 0.00008 -0.01107 -0.01128 0.16876 D107 -0.48078 -0.00011 0.00004 -0.00712 -0.00695 -0.48773 D108 -0.04267 0.00008 0.00006 -0.00386 -0.00369 -0.04636 D109 0.45613 -0.00007 -0.00006 -0.01087 -0.01088 0.44525 D110 -0.08398 0.00005 0.00011 -0.00656 -0.00623 -0.09021 D111 2.10370 -0.00269 0.00039 -0.06737 -0.06659 2.03710 D112 -1.78829 -0.00155 0.00019 -0.03008 -0.02982 -1.81812 D113 -0.01856 0.00012 0.00003 0.00031 0.00041 -0.01815 D114 0.41955 0.00031 0.00005 0.00357 0.00367 0.42322 D115 0.91836 0.00016 -0.00007 -0.00345 -0.00352 0.91483 D116 0.37825 0.00029 0.00010 0.00087 0.00113 0.37938 D117 2.56592 -0.00246 0.00037 -0.05995 -0.05923 2.50669 D118 -1.32607 -0.00132 0.00018 -0.02266 -0.02246 -1.34853 D119 -0.95412 0.00006 0.00014 -0.00043 -0.00015 -0.95427 D120 -0.51601 0.00025 0.00016 0.00283 0.00311 -0.51290 D121 -0.01720 0.00010 0.00004 -0.00418 -0.00408 -0.02128 D122 -0.55731 0.00022 0.00022 0.00013 0.00057 -0.55674 D123 1.63036 -0.00252 0.00049 -0.06068 -0.05979 1.57057 D124 -2.26162 -0.00138 0.00029 -0.02339 -0.02302 -2.28465 D125 -0.48898 0.00040 0.00014 -0.01702 -0.01697 -0.50596 D126 -0.05087 0.00058 0.00017 -0.01376 -0.01371 -0.06459 D127 0.44793 0.00043 0.00005 -0.02077 -0.02091 0.42703 D128 -0.09218 0.00056 0.00022 -0.01646 -0.01625 -0.10843 D129 2.09550 -0.00219 0.00049 -0.07727 -0.07662 2.01888 D130 -1.79649 -0.00105 0.00030 -0.03998 -0.03985 -1.83634 D131 -2.54290 0.00209 -0.00022 0.02155 0.02178 -2.52111 D132 -2.10478 0.00227 -0.00020 0.02481 0.02504 -2.07974 D133 -1.60598 0.00212 -0.00032 0.01780 0.01785 -1.58813 D134 -2.14609 0.00225 -0.00015 0.02211 0.02250 -2.12359 D135 0.04158 -0.00050 0.00012 -0.03870 -0.03786 0.00372 D136 2.43278 0.00064 -0.00007 -0.00141 -0.00109 2.43169 D137 1.28492 0.00146 -0.00003 0.04038 0.04076 1.32567 D138 1.72303 0.00165 -0.00001 0.04364 0.04401 1.76704 D139 2.22183 0.00150 -0.00012 0.03663 0.03682 2.25865 D140 1.68172 0.00163 0.00005 0.04094 0.04147 1.72320 D141 -2.41379 -0.00112 0.00032 -0.01987 -0.01889 -2.43268 D142 -0.02259 0.00002 0.00012 0.01742 0.01788 -0.00471 D143 -2.03355 0.00078 -0.00047 0.06930 0.06978 -1.96377 D144 1.05674 0.00082 -0.00032 0.03595 0.03587 1.09261 D145 -1.96444 -0.00030 -0.00038 0.04296 0.04405 -1.92039 D146 1.12585 -0.00026 -0.00023 0.00961 0.01014 1.13599 D147 -1.59650 0.00132 -0.00051 0.07559 0.07610 -1.52040 D148 1.49380 0.00136 -0.00036 0.04224 0.04219 1.53598 D149 -2.41173 0.00066 -0.00053 0.07387 0.07429 -2.33744 D150 0.67856 0.00070 -0.00038 0.04052 0.04038 0.71894 D151 -0.01999 0.00068 -0.00041 0.07074 0.07121 0.05122 D152 3.07030 0.00072 -0.00025 0.03739 0.03730 3.10760 D153 2.48864 0.00136 -0.00080 0.07476 0.07425 2.56289 D154 -0.70425 0.00140 -0.00065 0.04141 0.04034 -0.66391 D155 1.92258 0.00009 0.00069 -0.07124 -0.06896 1.85362 D156 -1.18010 -0.00038 0.00070 -0.10760 -0.10583 -1.28593 D157 2.02074 -0.00041 0.00040 -0.04444 -0.04349 1.97725 D158 -1.08194 -0.00088 0.00041 -0.08080 -0.08036 -1.16230 D159 1.58820 -0.00059 0.00030 -0.02861 -0.02818 1.56002 D160 -1.51448 -0.00106 0.00031 -0.06496 -0.06506 -1.57953 D161 2.41174 -0.00043 0.00033 -0.03191 -0.03102 2.38072 D162 -0.69094 -0.00090 0.00034 -0.06827 -0.06789 -0.75883 D163 -0.05110 0.00040 0.00020 -0.00621 -0.00604 -0.05714 D164 3.12940 -0.00007 0.00022 -0.04257 -0.04291 3.08650 D165 -2.50873 -0.00039 0.00059 -0.06383 -0.06225 -2.57098 D166 0.67177 -0.00086 0.00060 -0.10018 -0.09912 0.57265 D167 -0.01224 -0.00049 0.00055 -0.07704 -0.07570 -0.08794 D168 -3.10784 -0.00069 0.00041 -0.04709 -0.04523 3.13012 D169 0.03896 0.00005 -0.00047 0.05243 0.05198 0.09094 D170 -3.13750 0.00029 -0.00048 0.08477 0.08500 -3.05250 Item Value Threshold Converged? Maximum Force 0.022476 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.141629 0.001800 NO RMS Displacement 0.022195 0.001200 NO Predicted change in Energy=-4.153255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318097 -0.879087 -0.681542 2 6 0 -1.506235 0.049233 -1.367722 3 6 0 -1.470686 0.067759 1.355968 4 6 0 -2.304796 -0.866296 0.716639 5 6 0 -1.339331 1.445324 -0.794151 6 1 0 -0.446530 1.909746 -1.224334 7 1 0 -2.179175 2.063192 -1.135863 8 6 0 -1.301694 1.454756 0.755818 9 1 0 -0.382799 1.913171 1.134766 10 1 0 -2.117474 2.085113 1.131964 11 1 0 -1.329772 0.007437 2.429371 12 1 0 -1.402694 -0.062775 -2.448302 13 6 0 0.404329 -0.870996 0.690300 14 6 0 0.405599 -0.833755 -0.731128 15 6 0 1.542273 -0.041441 1.161771 16 6 0 1.560780 0.023768 -1.115496 17 8 0 2.160813 0.528535 0.051695 18 8 0 1.896864 0.231333 2.297577 19 8 0 1.978540 0.295408 -2.194550 20 1 0 0.201206 -1.756076 1.284250 21 1 0 0.211688 -1.669526 -1.385390 22 1 0 -2.770667 -1.711007 -1.216099 23 1 0 -2.741403 -1.685152 1.284458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411290 0.000000 3 C 2.401265 2.723985 0.000000 4 C 1.398303 2.412562 1.406037 0.000000 5 C 2.524589 1.518522 2.556943 2.925440 0.000000 6 H 3.402202 2.145936 3.331632 3.863540 1.094459 7 H 2.980388 2.136032 3.270005 3.468349 1.097208 8 C 2.923338 2.554751 1.520691 2.528840 1.550455 9 H 3.852409 3.316446 2.153596 3.405046 2.203305 10 H 3.480738 3.281287 2.130313 2.986369 2.173650 11 H 3.382380 3.801421 1.084292 2.155813 3.529690 12 H 2.150760 1.091293 3.807116 3.387667 2.239329 13 C 3.048544 2.955086 2.200012 2.709257 3.257190 14 C 2.724524 2.200007 2.947735 3.073001 2.871055 15 C 4.359118 3.962317 3.021185 3.959605 3.786786 16 C 4.006139 3.077474 3.911503 4.369395 3.245725 17 O 4.751807 3.961277 3.886030 4.725396 3.715772 18 O 5.279590 5.004863 3.500539 4.621483 4.637404 19 O 4.704224 3.589973 4.955317 5.307688 3.780435 20 H 3.313659 3.634206 2.475225 2.719180 4.116063 21 H 2.742263 2.430166 3.655624 3.375855 3.529520 22 H 1.087502 2.172607 3.386663 2.160104 3.491302 23 H 2.166584 3.401145 2.166225 1.087919 4.010773 6 7 8 9 10 6 H 0.000000 7 H 1.741675 0.000000 8 C 2.204387 2.172239 0.000000 9 H 2.359963 2.899177 1.094584 0.000000 10 H 2.893950 2.268772 1.097421 1.743178 0.000000 11 H 4.212892 4.202203 2.212759 2.490901 2.573029 12 H 2.510615 2.616324 3.546757 4.216980 4.235875 13 C 3.481710 4.314953 2.885122 2.927235 3.910644 14 C 2.914819 3.903481 3.219183 3.413024 4.284484 15 C 3.668237 4.853635 3.239067 2.743563 4.232832 16 C 2.756456 4.259921 3.707195 3.522927 4.778051 17 O 3.214689 4.754046 3.652756 3.091960 4.679065 18 O 4.551090 5.635451 3.755603 3.062282 4.572752 19 O 3.070565 4.640309 4.561655 4.390606 5.571900 20 H 4.488965 5.109791 3.584326 3.718438 4.489343 21 H 3.642853 4.439783 4.078754 4.420443 5.085212 22 H 4.302503 3.821109 4.008540 4.935904 4.511163 23 H 4.948108 4.497125 3.494460 4.305038 3.824584 11 12 13 14 15 11 H 0.000000 12 H 4.878724 0.000000 13 C 2.608279 3.710711 0.000000 14 C 3.702415 2.610176 1.421917 0.000000 15 C 3.139721 4.658961 1.485047 2.345817 0.000000 16 C 4.574018 3.250545 2.323549 1.489136 2.278275 17 O 4.255476 4.392973 2.334896 2.355721 1.392743 18 O 3.237079 5.787655 2.454817 3.539963 1.220736 19 O 5.692847 3.409609 3.487263 2.427088 3.401277 20 H 2.600995 4.401330 1.085082 2.225804 2.180238 21 H 4.443051 2.513496 2.232320 1.078968 3.302900 22 H 4.280033 2.471101 3.797443 3.330680 5.200305 23 H 2.483623 4.284594 3.303256 3.832895 4.589850 16 17 18 19 20 16 C 0.000000 17 O 1.406116 0.000000 18 O 3.435855 2.280786 0.000000 19 O 1.188558 2.265654 4.493326 0.000000 20 H 3.282540 3.252492 2.802121 4.412432 0.000000 21 H 2.181773 3.270439 4.474072 2.763598 2.671063 22 H 4.667011 5.562584 6.156659 5.247669 3.884045 23 H 5.214303 5.518318 5.119848 6.189020 2.943463 21 22 23 21 H 0.000000 22 H 2.987444 0.000000 23 H 3.981090 2.500862 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353771 0.638409 -0.825885 2 6 0 -1.500030 1.354565 0.040133 3 6 0 -1.417532 -1.367402 0.104841 4 6 0 -2.316166 -0.758904 -0.789098 5 6 0 -1.241075 0.809928 1.433770 6 1 0 -0.329711 1.262759 1.836509 7 1 0 -2.048486 1.149853 2.094378 8 6 0 -1.176820 -0.738806 1.468449 9 1 0 -0.226126 -1.094565 1.877999 10 1 0 -1.947370 -1.115911 2.152829 11 1 0 -1.262362 -2.439389 0.055295 12 1 0 -1.421538 2.434358 -0.096999 13 6 0 0.387094 -0.689924 -0.955538 14 6 0 0.366603 0.731796 -0.943670 15 6 0 1.579965 -1.127775 -0.186964 16 6 0 1.563907 1.150321 -0.163395 17 8 0 2.212378 0.002393 0.325388 18 8 0 1.969189 -2.252542 0.084329 19 8 0 1.978773 2.240726 0.063701 20 1 0 0.141942 -1.303465 -1.816277 21 1 0 0.112524 1.367160 -1.777893 22 1 0 -2.863773 1.150096 -1.638742 23 1 0 -2.790875 -1.348766 -1.570304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2092812 0.8044652 0.6243738 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.7405390964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675222008 A.U. after 14 cycles Convg = 0.6089D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001443738 0.003320328 0.007243866 2 6 0.009098291 -0.006036861 0.004554687 3 6 0.012810312 -0.000534903 -0.004522488 4 6 -0.001598032 0.002339776 -0.008840224 5 6 0.002090444 0.000417143 -0.004961231 6 1 0.000311317 0.000593159 0.000742699 7 1 -0.001369483 -0.001637419 -0.001237683 8 6 0.001515898 -0.001831756 0.002548564 9 1 0.000287983 -0.000268987 -0.000191804 10 1 -0.000820427 -0.001238796 0.000890858 11 1 -0.000282990 -0.000602000 0.002237608 12 1 -0.000206277 0.002926756 0.002439086 13 6 -0.006825932 -0.007411750 0.006772624 14 6 -0.003178423 0.001842918 0.000652199 15 6 0.000140243 0.016897581 0.022826832 16 6 -0.011721324 -0.002063558 0.016795934 17 8 -0.001755312 -0.000214710 0.000013440 18 8 -0.006566832 -0.009928241 -0.026489591 19 8 0.008663639 0.005654740 -0.019660354 20 1 -0.000301953 0.001003844 -0.002397128 21 1 0.001280752 -0.003330615 0.001536573 22 1 0.000106812 0.000030412 0.000005963 23 1 -0.000234968 0.000072938 -0.000960430 ------------------------------------------------------------------- Cartesian Forces: Max 0.026489591 RMS 0.006918645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028771942 RMS 0.002398379 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.65D-03 DEPred=-4.15D-03 R= 6.38D-01 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 1.6971D+00 1.5123D+00 Trust test= 6.38D-01 RLast= 5.04D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00178 0.00264 0.00327 0.00515 Eigenvalues --- 0.00555 0.00570 0.00620 0.00757 0.00813 Eigenvalues --- 0.01070 0.01122 0.01272 0.01428 0.01766 Eigenvalues --- 0.01833 0.02021 0.02136 0.02167 0.02270 Eigenvalues --- 0.02617 0.02666 0.02846 0.02883 0.03055 Eigenvalues --- 0.03266 0.03517 0.04035 0.04455 0.04741 Eigenvalues --- 0.05761 0.05786 0.07826 0.08725 0.08933 Eigenvalues --- 0.09331 0.09823 0.11729 0.14546 0.17131 Eigenvalues --- 0.19525 0.22450 0.23420 0.24221 0.25237 Eigenvalues --- 0.26630 0.27891 0.28434 0.28664 0.29154 Eigenvalues --- 0.29473 0.29779 0.30494 0.34867 0.38058 Eigenvalues --- 0.40051 0.40160 0.45370 0.48720 0.86933 Eigenvalues --- 1.373521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.62557564D-03 EMin= 6.82939767D-04 Quartic linear search produced a step of -0.15528. Iteration 1 RMS(Cart)= 0.02674075 RMS(Int)= 0.00145133 Iteration 2 RMS(Cart)= 0.00096004 RMS(Int)= 0.00096761 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00096761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096761 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00003855 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00004439 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00004999 Iteration 5 RMS(Cart)= 0.00000457 RMS(Int)= 0.00005462 Iteration 6 RMS(Cart)= 0.00000339 RMS(Int)= 0.00005825 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00006104 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00006315 Iteration 9 RMS(Cart)= 0.00000139 RMS(Int)= 0.00006474 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006593 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00006682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66695 -0.00083 -0.00018 -0.01575 -0.01651 2.65044 R2 2.64241 -0.00730 -0.00416 -0.02905 -0.03486 2.60755 R3 5.14860 -0.00116 0.00211 0.00301 0.00432 5.15293 R4 5.18213 0.00072 -0.00649 0.09745 0.09077 5.27289 R5 2.05508 -0.00007 -0.00002 0.00070 0.00067 2.05575 R6 2.86959 -0.00120 -0.00014 0.00181 0.00159 2.87118 R7 2.06225 -0.00106 -0.00014 0.00462 0.00466 2.06691 R8 4.15741 -0.00316 -0.00001 0.00000 -0.00004 4.15737 R9 4.59235 -0.00037 -0.00159 0.03757 0.03657 4.62892 R10 2.65702 0.00125 0.00096 0.00198 0.00312 2.66014 R11 2.87369 -0.00190 -0.00034 -0.00553 -0.00585 2.86784 R12 2.04901 0.00216 0.00131 0.01069 0.01283 2.06185 R13 4.15742 -0.00379 0.00000 0.00000 -0.00001 4.15741 R14 4.67750 -0.00194 -0.00848 0.04576 0.03793 4.71543 R15 5.11975 -0.00163 0.00426 -0.02588 -0.02129 5.09846 R16 5.13850 0.00003 -0.00475 0.03059 0.02745 5.16595 R17 2.05587 -0.00046 -0.00001 0.00056 0.00055 2.05642 R18 2.06823 0.00022 0.00008 0.00075 0.00083 2.06906 R19 2.07342 0.00051 0.00036 0.00035 0.00071 2.07413 R20 2.92993 0.00206 0.00763 0.02307 0.03090 2.96084 R21 5.42551 -0.00254 -0.00493 0.01663 0.01126 5.43677 R22 2.06846 0.00006 0.00010 0.00153 0.00163 2.07009 R23 2.07382 0.00020 0.00030 -0.00084 -0.00053 2.07329 R24 5.45209 -0.00311 -0.00323 0.05384 0.05146 5.50355 R25 4.92893 -0.00142 0.00703 -0.03538 -0.02982 4.89911 R26 4.93252 -0.00241 0.00877 -0.02632 -0.01742 4.91510 R27 2.68703 -0.00283 0.00380 0.02839 0.03638 2.72342 R28 2.80633 -0.00277 0.00028 0.01454 0.01635 2.82268 R29 2.05051 -0.00099 -0.00118 -0.00550 -0.00764 2.04286 R30 2.81406 -0.00046 0.00043 -0.00170 -0.00142 2.81264 R31 2.03895 0.00120 0.00093 0.01007 0.01138 2.05033 R32 2.63190 -0.00039 0.00880 -0.01903 -0.01205 2.61985 R33 2.30686 -0.02877 -0.00877 0.00198 -0.00679 2.30006 R34 2.65717 -0.00050 -0.01230 -0.00273 -0.01751 2.63966 R35 2.24605 0.02218 0.00121 0.00361 0.00482 2.25087 A1 2.06539 0.00056 0.00043 0.00353 0.00429 2.06969 A2 2.09855 -0.00019 -0.00030 -0.01631 -0.01648 2.08207 A3 1.57933 0.00043 0.00027 0.00717 0.00723 1.58657 A4 1.82400 0.00004 -0.00158 0.01910 0.01688 1.84088 A5 2.09724 -0.00047 0.00102 0.01410 0.01469 2.11193 A6 2.00403 0.00025 0.00548 -0.00553 0.00005 2.00408 A7 1.60805 -0.00004 0.00493 -0.00255 0.00261 1.61066 A8 2.07639 -0.00002 0.00118 -0.00453 -0.00355 2.07284 A9 2.05839 0.00097 -0.00022 0.01099 0.01106 2.06945 A10 2.04648 -0.00186 -0.00286 -0.00456 -0.00731 2.03916 A11 2.18375 0.00077 -0.00122 -0.00079 -0.00282 2.18093 A12 1.42340 0.00091 0.00741 -0.03151 -0.02385 1.39955 A13 2.08563 -0.00090 -0.00062 -0.01398 -0.01514 2.07048 A14 2.08320 -0.00056 -0.00111 -0.01178 -0.01242 2.07078 A15 2.01196 0.00070 -0.00026 0.03015 0.02991 2.04188 A16 2.19637 0.00063 -0.00066 0.02027 0.01988 2.21625 A17 1.47054 0.00027 0.00351 -0.03045 -0.02730 1.44324 A18 2.05599 0.00068 0.00194 0.01087 0.01326 2.06926 A19 1.57057 0.00044 0.00127 0.00320 0.00539 1.57596 A20 1.78697 -0.00005 0.00071 -0.00054 0.00089 1.78787 A21 2.10736 -0.00071 -0.00082 -0.00220 -0.00387 2.10349 A22 2.09529 -0.00010 -0.00011 -0.01229 -0.01196 2.08333 A23 1.98785 0.00030 0.00517 -0.02300 -0.01830 1.96956 A24 1.58541 0.00044 0.00541 -0.02161 -0.01632 1.56909 A25 1.90850 0.00065 0.00080 -0.00137 -0.00042 1.90808 A26 1.89226 -0.00058 0.00020 0.00348 0.00362 1.89588 A27 1.96694 -0.00138 -0.00132 -0.00698 -0.00850 1.95843 A28 1.83696 -0.00007 0.00080 0.00125 0.00197 1.83893 A29 1.95040 0.00021 0.00017 -0.00304 -0.00294 1.94746 A30 1.41991 0.00049 -0.00166 -0.00145 -0.00303 1.41688 A31 1.90339 0.00123 -0.00052 0.00750 0.00723 1.91062 A32 2.73649 -0.00106 0.00143 -0.00187 -0.00040 2.73609 A33 1.53892 -0.00066 -0.00035 -0.00544 -0.00608 1.53284 A34 1.96740 -0.00053 -0.00081 -0.00190 -0.00257 1.96483 A35 1.91627 -0.00007 0.00044 -0.00778 -0.00749 1.90878 A36 1.88181 -0.00048 0.00050 0.00762 0.00835 1.89016 A37 1.94875 0.00026 0.00057 -0.00077 -0.00009 1.94867 A38 1.90508 0.00082 -0.00125 0.00386 0.00221 1.90729 A39 1.55754 -0.00027 -0.00038 0.00582 0.00605 1.56359 A40 1.83882 0.00002 0.00062 -0.00045 0.00019 1.83900 A41 1.41928 0.00034 -0.00060 0.00026 -0.00039 1.41888 A42 2.71500 -0.00099 0.00154 -0.00989 -0.00854 2.70646 A43 1.86717 0.00036 -0.00115 -0.00694 -0.01019 1.85698 A44 1.89510 -0.00214 0.00578 -0.09223 -0.08709 1.80801 A45 0.93613 0.00008 -0.00009 -0.00842 -0.00884 0.92729 A46 0.83405 0.00076 -0.00082 0.00464 0.00419 0.83824 A47 1.58136 -0.00027 -0.00207 0.00658 0.00256 1.58392 A48 2.43746 -0.00175 0.00516 -0.09010 -0.08657 2.35090 A49 0.82335 0.00061 -0.00002 0.00533 0.00527 0.82862 A50 1.57291 0.00042 -0.00022 -0.02079 -0.02222 1.55069 A51 1.56639 -0.00225 0.00333 -0.09285 -0.09023 1.47617 A52 2.13461 0.00096 -0.00379 0.01648 0.01324 2.14785 A53 2.28935 0.00094 -0.00177 0.00020 -0.00333 2.28601 A54 1.68066 -0.00159 0.00725 -0.06522 -0.05723 1.62343 A55 1.35440 0.00047 -0.00332 0.00967 0.00695 1.36135 A56 1.87764 0.00001 -0.00333 -0.03070 -0.03823 1.83942 A57 2.17575 -0.00098 -0.00195 0.03565 0.03366 2.20940 A58 2.01010 0.00134 0.00577 0.04337 0.05040 2.06049 A59 0.93481 -0.00001 0.00063 -0.00587 -0.00529 0.92952 A60 0.82890 0.00020 -0.00100 0.00237 0.00140 0.83030 A61 1.55127 -0.00061 0.00052 -0.01841 -0.01749 1.53378 A62 2.48125 -0.00192 0.00747 -0.04595 -0.04035 2.44090 A63 1.87444 -0.00021 0.00067 -0.00246 -0.00173 1.87271 A64 1.94799 -0.00177 0.00727 -0.03537 -0.02916 1.91883 A65 0.83663 -0.00048 -0.00088 -0.00013 -0.00093 0.83570 A66 1.61300 0.00049 0.00100 0.01891 0.02016 1.63316 A67 1.57948 -0.00194 0.00792 -0.05224 -0.04513 1.53435 A68 2.08559 0.00104 0.00036 0.00847 0.00836 2.09394 A69 2.29798 -0.00026 -0.00056 0.00067 -0.00016 2.29782 A70 1.76963 -0.00189 0.00482 -0.01671 -0.01251 1.75711 A71 1.27173 0.00158 0.00242 -0.00203 0.00075 1.27248 A72 1.84814 0.00140 0.00161 0.00655 0.00856 1.85669 A73 2.19657 -0.00176 -0.00703 0.00685 -0.00050 2.19606 A74 2.01413 0.00071 0.00033 -0.00235 -0.00140 2.01273 A75 1.89218 0.00000 -0.00092 0.02555 0.02808 1.92026 A76 2.26893 -0.00075 0.00062 -0.00760 -0.00877 2.26017 A77 2.11898 0.00081 0.00060 -0.01746 -0.01844 2.10054 A78 1.90022 -0.00189 0.00156 0.00418 0.00627 1.90649 A79 2.26348 0.00223 0.00002 -0.00279 -0.00358 2.25990 A80 2.11949 -0.00034 -0.00168 -0.00147 -0.00394 2.11555 A81 1.90200 0.00049 0.00158 -0.00944 -0.00898 1.89302 D1 -0.64132 -0.00173 0.00105 -0.00470 -0.00375 -0.64508 D2 2.98232 0.00080 0.00593 -0.00768 -0.00220 2.98012 D3 2.72370 -0.00113 -0.00544 -0.01321 -0.01848 2.70522 D4 0.06416 0.00140 -0.00057 -0.01620 -0.01693 0.04723 D5 -0.00922 -0.00012 -0.00093 -0.01520 -0.01612 -0.02534 D6 -0.85329 0.00094 0.00074 -0.02269 -0.02227 -0.87556 D7 -1.19533 0.00078 0.00062 -0.02347 -0.02289 -1.21822 D8 -2.91470 0.00051 -0.00610 0.00359 -0.00266 -2.91736 D9 0.82562 -0.00112 -0.00179 -0.01362 -0.01545 0.81017 D10 -0.01845 -0.00005 -0.00012 -0.02110 -0.02160 -0.04005 D11 -0.36049 -0.00021 -0.00024 -0.02188 -0.02222 -0.38271 D12 -2.07986 -0.00049 -0.00696 0.00517 -0.00199 -2.08185 D13 1.14220 -0.00048 0.00003 -0.02526 -0.02545 1.11674 D14 0.29812 0.00058 0.00170 -0.03274 -0.03160 0.26652 D15 -0.04392 0.00042 0.00158 -0.03353 -0.03222 -0.07614 D16 -1.76329 0.00015 -0.00514 -0.00647 -0.01199 -1.77528 D17 2.90912 -0.00068 0.00542 -0.01071 -0.00528 2.90384 D18 2.06505 0.00038 0.00708 -0.01820 -0.01143 2.05362 D19 1.72300 0.00022 0.00696 -0.01898 -0.01204 1.71096 D20 0.00364 -0.00005 0.00025 0.00808 0.00819 0.01182 D21 -1.60255 -0.00094 -0.00060 0.00210 0.00117 -1.60138 D22 -2.70328 -0.00020 0.00070 -0.00069 -0.00044 -2.70371 D23 0.03517 0.00013 0.00021 0.03969 0.03992 0.07508 D24 -1.97053 -0.00033 -0.00838 0.08083 0.07005 -1.90048 D25 2.51838 -0.00071 -0.00383 -0.01635 -0.01987 2.49851 D26 1.41765 0.00002 -0.00253 -0.01914 -0.02148 1.39617 D27 -2.12709 0.00035 -0.00302 0.02125 0.01887 -2.10822 D28 2.15040 -0.00011 -0.01161 0.06238 0.04901 2.19941 D29 2.80455 0.00097 -0.00207 0.00454 0.00213 2.80668 D30 -1.48453 0.00092 -0.00059 0.00717 0.00618 -1.47835 D31 0.62412 0.00120 -0.00194 0.01455 0.01230 0.63642 D32 -0.81585 -0.00078 -0.00617 0.01175 0.00560 -0.81025 D33 1.17825 -0.00083 -0.00469 0.01438 0.00965 1.18790 D34 -2.99628 -0.00055 -0.00604 0.02176 0.01577 -2.98051 D35 0.91598 -0.00052 0.00096 -0.03581 -0.03447 0.88151 D36 2.91008 -0.00057 0.00244 -0.03317 -0.03042 2.87966 D37 -1.26446 -0.00030 0.00109 -0.02580 -0.02429 -1.28875 D38 1.90294 0.00069 0.00679 -0.05146 -0.04474 1.85821 D39 0.64582 0.00156 0.00049 0.01907 0.01932 0.66515 D40 -2.73018 0.00084 0.00554 0.00181 0.00710 -2.72308 D41 -2.98838 0.00007 -0.00387 0.03726 0.03282 -2.95556 D42 -0.08120 -0.00065 0.00118 0.01999 0.02060 -0.06060 D43 -0.59865 -0.00085 0.00009 0.00031 0.00086 -0.59779 D44 -2.78318 -0.00075 -0.00039 0.00867 0.00852 -2.77466 D45 1.50530 -0.00048 -0.00162 0.00909 0.00769 1.51299 D46 3.01625 0.00090 0.00452 -0.00636 -0.00117 3.01508 D47 0.83172 0.00100 0.00404 0.00200 0.00648 0.83820 D48 -1.16299 0.00127 0.00281 0.00242 0.00566 -1.15733 D49 1.23944 -0.00046 0.00029 -0.00220 -0.00146 1.23799 D50 -0.94509 -0.00037 -0.00020 0.00616 0.00620 -0.93889 D51 -2.93979 -0.00009 -0.00143 0.00658 0.00537 -2.93442 D52 1.60101 0.00085 0.00145 0.00931 0.01064 1.61165 D53 2.68046 0.00138 0.00176 0.02046 0.02204 2.70250 D54 0.03536 0.00013 0.00020 0.04010 0.04047 0.07583 D55 2.10573 -0.00136 -0.00500 -0.06152 -0.06240 2.04334 D56 -2.51820 0.00037 0.00288 0.00167 0.00375 -2.51445 D57 -1.43874 0.00090 0.00319 0.01282 0.01515 -1.42360 D58 2.19934 -0.00035 0.00163 0.03245 0.03358 2.23292 D59 -2.01347 -0.00185 -0.00357 -0.06917 -0.06929 -2.08276 D60 0.98102 -0.00052 0.00037 0.00337 0.00377 0.98479 D61 -0.02183 0.00014 0.00150 -0.00909 -0.00738 -0.02920 D62 2.14493 -0.00015 0.00190 -0.02145 -0.01930 2.12563 D63 -2.11238 0.00053 0.00222 -0.02009 -0.01776 -2.13015 D64 0.74261 -0.00039 0.00275 -0.02416 -0.02133 0.72128 D65 -2.17921 0.00016 0.00131 0.00033 0.00175 -2.17745 D66 -0.01245 -0.00013 0.00171 -0.01204 -0.01017 -0.02262 D67 2.01342 0.00054 0.00203 -0.01067 -0.00863 2.00479 D68 -1.41478 -0.00037 0.00256 -0.01474 -0.01219 -1.42697 D69 2.08045 -0.00063 0.00055 -0.00404 -0.00337 2.07708 D70 -2.03598 -0.00092 0.00095 -0.01640 -0.01529 -2.05127 D71 -0.01010 -0.00025 0.00127 -0.01504 -0.01376 -0.02386 D72 2.84488 -0.00116 0.00180 -0.01911 -0.01732 2.82756 D73 -0.78394 0.00040 -0.00065 -0.00317 -0.00370 -0.78765 D74 1.38281 0.00010 -0.00025 -0.01553 -0.01562 1.36719 D75 -2.87450 0.00078 0.00007 -0.01417 -0.01409 -2.88859 D76 -0.01951 -0.00014 0.00060 -0.01823 -0.01765 -0.03716 D77 -2.76783 -0.00054 -0.00091 -0.00238 -0.00345 -2.77127 D78 -1.68072 -0.00008 -0.00240 0.00467 0.00219 -1.67852 D79 2.00006 0.00058 -0.00088 0.03507 0.03408 2.03414 D80 0.15127 -0.00075 -0.00300 0.03054 0.02777 0.17905 D81 -1.94054 -0.00067 -0.00893 0.06485 0.05607 -1.88447 D82 -0.87074 -0.00022 -0.00195 -0.00378 -0.00586 -0.87660 D83 0.21637 0.00025 -0.00344 0.00327 -0.00021 0.21615 D84 -2.38604 0.00091 -0.00193 0.03367 0.03167 -2.35437 D85 2.04836 -0.00042 -0.00404 0.02913 0.02537 2.07372 D86 -0.04345 -0.00034 -0.00997 0.06344 0.05366 0.01021 D87 1.55493 -0.00083 -0.00131 -0.00040 -0.00186 1.55307 D88 2.64204 -0.00037 -0.00280 0.00665 0.00378 2.64582 D89 0.03963 0.00030 -0.00128 0.03705 0.03566 0.07530 D90 -1.80915 -0.00103 -0.00340 0.03252 0.02936 -1.77979 D91 2.38222 -0.00095 -0.00933 0.06683 0.05765 2.43988 D92 -1.54297 0.00094 0.00113 0.01298 0.01488 -1.52809 D93 -2.64118 0.00013 0.00222 0.00274 0.00511 -2.63607 D94 0.03939 0.00030 -0.00128 0.03651 0.03481 0.07420 D95 1.91703 0.00030 -0.00460 0.00582 -0.00013 1.91689 D96 -2.27129 0.00066 0.00349 -0.00218 0.00168 -2.26962 D97 2.78464 0.00065 0.00044 0.01477 0.01596 2.80060 D98 1.68643 -0.00016 0.00153 0.00453 0.00619 1.69262 D99 -1.91619 0.00001 -0.00197 0.03830 0.03589 -1.88029 D100 -0.03855 0.00001 -0.00529 0.00761 0.00095 -0.03760 D101 2.05632 0.00038 0.00281 -0.00039 0.00276 2.05907 D102 0.89708 0.00039 -0.00062 0.02084 0.02105 0.91813 D103 -0.20113 -0.00042 0.00048 0.01060 0.01127 -0.18986 D104 2.47944 -0.00025 -0.00303 0.04437 0.04098 2.52042 D105 -1.92611 -0.00025 -0.00634 0.01368 0.00604 -1.92007 D106 0.16876 0.00012 0.00175 0.00568 0.00785 0.17660 D107 -0.48773 -0.00019 0.00108 -0.03364 -0.03196 -0.51969 D108 -0.04636 -0.00064 0.00057 -0.05152 -0.05073 -0.09709 D109 0.44525 -0.00026 0.00169 -0.04181 -0.04028 0.40497 D110 -0.09021 -0.00053 0.00097 -0.07224 -0.07126 -0.16147 D111 2.03710 -0.00207 0.01034 -0.09047 -0.08104 1.95606 D112 -1.81812 -0.00104 0.00463 -0.07654 -0.07181 -1.88992 D113 -0.01815 -0.00002 -0.00006 -0.02037 -0.02022 -0.03837 D114 0.42322 -0.00047 -0.00057 -0.03825 -0.03899 0.38423 D115 0.91483 -0.00010 0.00055 -0.02854 -0.02855 0.88628 D116 0.37938 -0.00036 -0.00018 -0.05897 -0.05953 0.31984 D117 2.50669 -0.00191 0.00920 -0.07719 -0.06931 2.43738 D118 -1.34853 -0.00087 0.00349 -0.06327 -0.06008 -1.40861 D119 -0.95427 -0.00011 0.00002 -0.01168 -0.01085 -0.96512 D120 -0.51290 -0.00056 -0.00048 -0.02956 -0.02962 -0.54252 D121 -0.02128 -0.00019 0.00063 -0.01984 -0.01918 -0.04046 D122 -0.55674 -0.00045 -0.00009 -0.05027 -0.05016 -0.60690 D123 1.57057 -0.00199 0.00928 -0.06850 -0.05994 1.51063 D124 -2.28465 -0.00096 0.00358 -0.05457 -0.05071 -2.33535 D125 -0.50596 0.00040 0.00264 -0.04192 -0.03876 -0.54471 D126 -0.06459 -0.00005 0.00213 -0.05981 -0.05753 -0.12212 D127 0.42703 0.00032 0.00325 -0.05009 -0.04708 0.37994 D128 -0.10843 0.00006 0.00252 -0.08052 -0.07807 -0.18650 D129 2.01888 -0.00148 0.01190 -0.09875 -0.08784 1.93104 D130 -1.83634 -0.00045 0.00619 -0.08482 -0.07861 -1.91495 D131 -2.52111 0.00212 -0.00338 0.09234 0.08894 -2.43217 D132 -2.07974 0.00166 -0.00389 0.07446 0.07017 -2.00957 D133 -1.58813 0.00204 -0.00277 0.08417 0.08062 -1.50751 D134 -2.12359 0.00178 -0.00349 0.05374 0.04963 -2.07395 D135 0.00372 0.00023 0.00588 0.03552 0.03986 0.04358 D136 2.43169 0.00126 0.00017 0.04944 0.04909 2.48078 D137 1.32567 0.00100 -0.00633 0.01290 0.00705 1.33273 D138 1.76704 0.00055 -0.00683 -0.00498 -0.01172 1.75533 D139 2.25865 0.00092 -0.00572 0.00474 -0.00127 2.25738 D140 1.72320 0.00066 -0.00644 -0.02569 -0.03226 1.69094 D141 -2.43268 -0.00089 0.00293 -0.04392 -0.04203 -2.47471 D142 -0.00471 0.00015 -0.00278 -0.02999 -0.03280 -0.03751 D143 -1.96377 0.00039 -0.01084 0.06356 0.05043 -1.91334 D144 1.09261 0.00128 -0.00557 0.06985 0.06300 1.15560 D145 -1.92039 0.00166 -0.00684 0.10002 0.08785 -1.83254 D146 1.13599 0.00254 -0.00157 0.10631 0.10042 1.23641 D147 -1.52040 -0.00001 -0.01182 0.04336 0.03077 -1.48963 D148 1.53598 0.00087 -0.00655 0.04965 0.04334 1.57932 D149 -2.33744 -0.00045 -0.01154 0.04525 0.03144 -2.30600 D150 0.71894 0.00043 -0.00627 0.05155 0.04401 0.76295 D151 0.05122 -0.00028 -0.01106 -0.00774 -0.01715 0.03408 D152 3.10760 0.00061 -0.00579 -0.00145 -0.00458 3.10302 D153 2.56289 -0.00027 -0.01153 0.06340 0.05288 2.61577 D154 -0.66391 0.00061 -0.00626 0.06969 0.06544 -0.59847 D155 1.85362 -0.00057 0.01071 -0.10967 -0.09792 1.75570 D156 -1.28593 -0.00036 0.01643 -0.06384 -0.04584 -1.33176 D157 1.97725 -0.00042 0.00675 -0.06875 -0.06286 1.91439 D158 -1.16230 -0.00021 0.01248 -0.02292 -0.01078 -1.17308 D159 1.56002 -0.00009 0.00438 -0.04649 -0.04285 1.51717 D160 -1.57953 0.00012 0.01010 -0.00066 0.00924 -1.57030 D161 2.38072 -0.00077 0.00482 -0.05765 -0.05396 2.32676 D162 -0.75883 -0.00056 0.01054 -0.01182 -0.00188 -0.76071 D163 -0.05714 -0.00007 0.00094 -0.05139 -0.05080 -0.10793 D164 3.08650 0.00014 0.00666 -0.00555 0.00129 3.08778 D165 -2.57098 0.00023 0.00967 -0.06746 -0.05876 -2.62974 D166 0.57265 0.00044 0.01539 -0.02163 -0.00667 0.56598 D167 -0.08794 0.00017 0.01175 -0.02532 -0.01505 -0.10298 D168 3.13012 -0.00054 0.00702 -0.03129 -0.02656 3.10356 D169 0.09094 -0.00014 -0.00807 0.04697 0.03966 0.13060 D170 -3.05250 -0.00032 -0.01320 0.00563 -0.00734 -3.05984 Item Value Threshold Converged? Maximum Force 0.028772 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.165869 0.001800 NO RMS Displacement 0.027202 0.001200 NO Predicted change in Energy=-2.595500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314866 -0.871370 -0.665033 2 6 0 -1.501220 0.032542 -1.363661 3 6 0 -1.443015 0.068714 1.359548 4 6 0 -2.298689 -0.844119 0.714457 5 6 0 -1.323023 1.435617 -0.808606 6 1 0 -0.428173 1.888211 -1.248157 7 1 0 -2.160874 2.056833 -1.150344 8 6 0 -1.266549 1.450389 0.757115 9 1 0 -0.332506 1.889900 1.123715 10 1 0 -2.063650 2.098468 1.142258 11 1 0 -1.294945 -0.024524 2.436509 12 1 0 -1.395055 -0.087602 -2.445608 13 6 0 0.397587 -0.938969 0.698647 14 6 0 0.410880 -0.859186 -0.740251 15 6 0 1.483805 -0.021616 1.156604 16 6 0 1.535061 0.047501 -1.100007 17 8 0 2.073038 0.598293 0.065494 18 8 0 1.826258 0.268663 2.287929 19 8 0 1.942768 0.358709 -2.175027 20 1 0 0.189433 -1.817354 1.293420 21 1 0 0.244020 -1.685213 -1.423653 22 1 0 -2.782982 -1.692342 -1.203836 23 1 0 -2.746568 -1.652883 1.288488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.396416 2.724071 0.000000 4 C 1.379855 2.392293 1.407687 0.000000 5 C 2.515264 1.519362 2.565875 2.910127 0.000000 6 H 3.393366 2.146691 3.337754 3.849196 1.094899 7 H 2.972140 2.139721 3.281387 3.451376 1.097583 8 C 2.917540 2.561846 1.517595 2.516327 1.566809 9 H 3.841091 3.317034 2.146059 3.392378 2.218414 10 H 3.485592 3.296060 2.133614 2.982796 2.189468 11 H 3.372973 3.806192 1.091083 2.155156 3.558591 12 H 2.151927 1.093762 3.808667 3.372667 2.237222 13 C 3.036708 2.966887 2.200007 2.697990 3.297115 14 C 2.726811 2.199988 2.950776 3.075414 2.877015 15 C 4.297714 3.907050 2.935237 3.896057 3.723420 16 C 3.981892 3.047743 3.862486 4.334156 3.190678 17 O 4.684793 3.890743 3.783868 4.649054 3.605328 18 O 5.212348 4.945905 3.404411 4.552943 4.568181 19 O 4.681946 3.553273 4.903146 5.271230 3.700301 20 H 3.316917 3.652465 2.495297 2.733704 4.157866 21 H 2.790295 2.449519 3.697101 3.427000 3.545911 22 H 1.087858 2.154920 3.386408 2.152642 3.474452 23 H 2.147877 3.380155 2.160601 1.088213 3.995387 6 7 8 9 10 6 H 0.000000 7 H 1.743632 0.000000 8 C 2.217133 2.192257 0.000000 9 H 2.373801 2.922694 1.095446 0.000000 10 H 2.903976 2.295040 1.097138 1.743762 0.000000 11 H 4.241062 4.236436 2.235294 2.512914 2.602516 12 H 2.504514 2.619693 3.555189 4.216585 4.254257 13 C 3.530563 4.351933 2.912353 2.952324 3.934527 14 C 2.917220 3.909638 3.223355 3.403596 4.291254 15 C 3.617454 4.788073 3.144970 2.637036 4.132723 16 C 2.695265 4.207123 3.642255 3.439067 4.710090 17 O 3.105740 4.640217 3.515288 2.928263 4.530137 18 O 4.495475 5.560260 3.647647 2.940080 4.448836 19 O 2.969819 4.557793 4.482069 4.289885 5.484754 20 H 4.535665 5.148325 3.617410 3.747659 4.520276 21 H 3.640330 4.456582 4.107259 4.427516 5.121082 22 H 4.285726 3.800815 4.002706 4.924914 4.515732 23 H 4.934458 4.478051 3.478953 4.290240 3.815809 11 12 13 14 15 11 H 0.000000 12 H 4.883550 0.000000 13 C 2.592496 3.718162 0.000000 14 C 3.701122 2.600959 1.441169 0.000000 15 C 3.059349 4.611737 1.493697 2.334684 0.000000 16 C 4.530018 3.227147 2.345661 1.488385 2.258251 17 O 4.165684 4.336330 2.360338 2.352922 1.386364 18 O 3.138462 5.736738 2.454647 3.527777 1.217141 19 O 5.647647 3.378383 3.511346 2.426630 3.384532 20 H 2.593120 4.413952 1.081038 2.258969 2.217834 21 H 4.475171 2.506655 2.254910 1.084989 3.310944 22 H 4.271765 2.458359 3.781935 3.333139 5.154461 23 H 2.465099 4.268509 3.277697 3.836042 4.535910 16 17 18 19 20 16 C 0.000000 17 O 1.396848 0.000000 18 O 3.407612 2.260260 0.000000 19 O 1.191110 2.257057 4.465384 0.000000 20 H 3.319170 3.300170 2.831909 4.454161 0.000000 21 H 2.184909 3.282875 4.482962 2.761869 2.720832 22 H 4.656536 5.517168 6.105985 5.242398 3.884220 23 H 5.189274 5.458216 5.059838 6.167035 2.940609 21 22 23 21 H 0.000000 22 H 3.034982 0.000000 23 H 4.037373 2.492902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349877 0.625933 -0.789248 2 6 0 -1.478240 1.357484 0.030653 3 6 0 -1.378282 -1.362978 0.128929 4 6 0 -2.311810 -0.752103 -0.729524 5 6 0 -1.183056 0.840747 1.428620 6 1 0 -0.261998 1.302791 1.798716 7 1 0 -1.974653 1.187848 2.105069 8 6 0 -1.103120 -0.723263 1.477315 9 1 0 -0.132436 -1.066894 1.851069 10 1 0 -1.841559 -1.101558 2.195167 11 1 0 -1.222494 -2.440052 0.050807 12 1 0 -1.397332 2.437238 -0.123948 13 6 0 0.368317 -0.705296 -1.035921 14 6 0 0.367133 0.735226 -0.992742 15 6 0 1.529325 -1.126139 -0.195635 16 6 0 1.553408 1.131963 -0.186120 17 8 0 2.149441 -0.012310 0.349200 18 8 0 1.909616 -2.245337 0.094549 19 8 0 1.968693 2.219563 0.065691 20 1 0 0.100762 -1.324875 -1.880420 21 1 0 0.126474 1.395157 -1.819649 22 1 0 -2.888369 1.137717 -1.583942 23 1 0 -2.813194 -1.352140 -1.486344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098843 0.8258048 0.6402891 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6384287788 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676718353 A.U. after 13 cycles Convg = 0.7446D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006313948 -0.000861336 -0.006168875 2 6 0.015329602 0.000698073 -0.000747040 3 6 0.011084240 -0.005045373 -0.002751272 4 6 -0.002812953 -0.001915935 0.006817243 5 6 0.003735129 -0.000854131 0.001532671 6 1 -0.000150144 0.000823753 0.001221354 7 1 -0.001376745 -0.001935019 -0.000023335 8 6 0.004616188 -0.000622325 -0.002141826 9 1 -0.000450348 0.000841006 -0.001168526 10 1 -0.001107672 -0.001674327 0.000595104 11 1 -0.000933228 0.002526365 -0.002348898 12 1 -0.001074220 0.002607900 0.004041648 13 6 -0.001409578 0.013175185 -0.012142419 14 6 -0.005591042 -0.005586383 0.008453227 15 6 0.000294679 0.007239801 0.028434546 16 6 -0.014943520 0.000777478 0.009845878 17 8 -0.002893467 -0.003252905 -0.000761415 18 8 -0.005898332 -0.008378161 -0.018397146 19 8 0.007989303 0.003629516 -0.017724353 20 1 0.001365845 -0.000617137 -0.001466361 21 1 0.001431460 -0.000652917 0.004168106 22 1 -0.000355123 -0.000786083 0.001615719 23 1 -0.000536124 -0.000137043 -0.000884031 ------------------------------------------------------------------- Cartesian Forces: Max 0.028434546 RMS 0.006751431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020758599 RMS 0.002093495 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.50D-03 DEPred=-2.60D-03 R= 5.77D-01 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.5434D+00 1.6330D+00 Trust test= 5.77D-01 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00226 0.00259 0.00497 0.00529 Eigenvalues --- 0.00565 0.00594 0.00600 0.00799 0.00844 Eigenvalues --- 0.01082 0.01202 0.01315 0.01440 0.01720 Eigenvalues --- 0.01836 0.01931 0.02138 0.02219 0.02271 Eigenvalues --- 0.02610 0.02666 0.02858 0.02914 0.03132 Eigenvalues --- 0.03303 0.03510 0.04257 0.04468 0.05017 Eigenvalues --- 0.05729 0.06039 0.07520 0.08581 0.08753 Eigenvalues --- 0.09226 0.09946 0.12238 0.14682 0.16916 Eigenvalues --- 0.19546 0.22294 0.23248 0.23887 0.25109 Eigenvalues --- 0.26495 0.27648 0.28437 0.28660 0.29155 Eigenvalues --- 0.29464 0.29720 0.30488 0.34558 0.38562 Eigenvalues --- 0.40050 0.40172 0.45064 0.48448 0.55239 Eigenvalues --- 1.208181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.13466892D-03 EMin= 6.78428291D-04 Quartic linear search produced a step of -0.20744. Iteration 1 RMS(Cart)= 0.01692991 RMS(Int)= 0.00085047 Iteration 2 RMS(Cart)= 0.00067252 RMS(Int)= 0.00028064 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00028063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028063 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001130 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001267 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001375 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00293 0.00342 0.00481 0.00849 2.65893 R2 2.60755 0.00011 0.00723 0.01508 0.02281 2.63035 R3 5.15293 0.00009 -0.00090 0.02040 0.01941 5.17233 R4 5.27289 -0.00005 -0.01883 0.06199 0.04320 5.31609 R5 2.05575 -0.00006 -0.00014 0.00040 0.00026 2.05602 R6 2.87118 -0.00113 -0.00033 0.00096 0.00051 2.87169 R7 2.06691 -0.00248 -0.00097 -0.01203 -0.01306 2.05385 R8 4.15737 -0.00316 0.00001 0.00000 0.00005 4.15742 R9 4.62892 -0.00116 -0.00759 0.05027 0.04254 4.67146 R10 2.66014 0.00082 -0.00065 0.01048 0.00992 2.67007 R11 2.86784 0.00015 0.00121 -0.00336 -0.00206 2.86578 R12 2.06185 -0.00138 -0.00266 -0.00492 -0.00759 2.05426 R13 4.15741 -0.00320 0.00000 0.00000 0.00000 4.15741 R14 4.71543 -0.00139 -0.00787 -0.02228 -0.03045 4.68498 R15 5.09846 0.00004 0.00442 0.01042 0.01479 5.11325 R16 5.16595 -0.00003 -0.00569 0.00750 0.00158 5.16753 R17 2.05642 -0.00015 -0.00012 -0.00099 -0.00111 2.05532 R18 2.06906 -0.00027 -0.00017 -0.00023 -0.00040 2.06866 R19 2.07413 -0.00004 -0.00015 0.00161 0.00147 2.07560 R20 2.96084 -0.00227 -0.00641 0.02314 0.01660 2.97744 R21 5.43677 -0.00323 -0.00234 -0.00651 -0.00891 5.42786 R22 2.07009 -0.00043 -0.00034 -0.00084 -0.00118 2.06891 R23 2.07329 0.00002 0.00011 0.00184 0.00195 2.07524 R24 5.50355 -0.00365 -0.01067 -0.03759 -0.04827 5.45528 R25 4.89911 -0.00185 0.00619 0.01237 0.01861 4.91772 R26 4.91510 -0.00242 0.00361 0.00954 0.01307 4.92818 R27 2.72342 -0.00566 -0.00755 -0.03319 -0.04167 2.68175 R28 2.82268 -0.00475 -0.00339 -0.01818 -0.02196 2.80072 R29 2.04286 0.00065 0.00159 -0.00563 -0.00386 2.03901 R30 2.81264 -0.00273 0.00029 -0.00518 -0.00481 2.80783 R31 2.05033 -0.00101 -0.00236 -0.00281 -0.00504 2.04529 R32 2.61985 0.00019 0.00250 0.03811 0.04089 2.66074 R33 2.30006 -0.02076 0.00141 -0.07880 -0.07739 2.22267 R34 2.63966 0.00009 0.00363 0.00153 0.00575 2.64541 R35 2.25087 0.01968 -0.00100 0.01807 0.01707 2.26794 A1 2.06969 -0.00114 -0.00089 -0.00340 -0.00440 2.06528 A2 2.08207 0.00146 0.00342 0.00028 0.00361 2.08568 A3 1.58657 -0.00064 -0.00150 -0.00355 -0.00517 1.58139 A4 1.84088 -0.00118 -0.00350 -0.01224 -0.01576 1.82512 A5 2.11193 -0.00053 -0.00305 0.00086 -0.00206 2.10986 A6 2.00408 0.00079 -0.00001 -0.00086 -0.00081 2.00327 A7 1.61066 0.00096 -0.00054 0.00260 0.00213 1.61278 A8 2.07284 0.00030 0.00074 0.00133 0.00224 2.07508 A9 2.06945 -0.00146 -0.00230 0.01929 0.01693 2.08639 A10 2.03916 0.00037 0.00152 -0.02698 -0.02571 2.01345 A11 2.18093 0.00014 0.00059 -0.00864 -0.00803 2.17290 A12 1.39955 0.00122 0.00495 0.02221 0.02725 1.42680 A13 2.07048 0.00065 0.00314 0.00362 0.00692 2.07741 A14 2.07078 -0.00054 0.00258 -0.00189 0.00058 2.07136 A15 2.04188 -0.00088 -0.00621 0.00105 -0.00521 2.03666 A16 2.21625 -0.00016 -0.00412 -0.01677 -0.02091 2.19534 A17 1.44324 0.00121 0.00566 0.00061 0.00625 1.44949 A18 2.06926 -0.00101 -0.00275 0.00007 -0.00291 2.06635 A19 1.57596 -0.00047 -0.00112 -0.00564 -0.00686 1.56910 A20 1.78787 -0.00077 -0.00019 -0.00073 -0.00095 1.78692 A21 2.10349 -0.00047 0.00080 -0.00098 0.00013 2.10362 A22 2.08333 0.00130 0.00248 0.00134 0.00376 2.08709 A23 1.96956 0.00100 0.00380 0.01175 0.01550 1.98505 A24 1.56909 0.00088 0.00339 0.01347 0.01679 1.58588 A25 1.90808 0.00014 0.00009 0.01453 0.01463 1.92270 A26 1.89588 -0.00085 -0.00075 -0.01704 -0.01772 1.87817 A27 1.95843 0.00003 0.00176 -0.00255 -0.00083 1.95761 A28 1.83893 0.00006 -0.00041 0.00256 0.00235 1.84128 A29 1.94746 -0.00025 0.00061 -0.00760 -0.00699 1.94047 A30 1.41688 0.00053 0.00063 0.01188 0.01259 1.42947 A31 1.91062 0.00085 -0.00150 0.01005 0.00839 1.91900 A32 2.73609 -0.00099 0.00008 -0.01359 -0.01342 2.72267 A33 1.53284 -0.00030 0.00126 -0.00561 -0.00452 1.52832 A34 1.96483 -0.00021 0.00053 -0.00052 0.00002 1.96485 A35 1.90878 0.00042 0.00155 0.00962 0.01119 1.91997 A36 1.89016 -0.00088 -0.00173 -0.01257 -0.01431 1.87585 A37 1.94867 -0.00023 0.00002 -0.00254 -0.00257 1.94610 A38 1.90729 0.00085 -0.00046 0.00683 0.00641 1.91370 A39 1.56359 -0.00033 -0.00126 -0.00466 -0.00593 1.55767 A40 1.83900 0.00005 -0.00004 -0.00127 -0.00129 1.83771 A41 1.41888 0.00042 0.00008 0.00134 0.00144 1.42033 A42 2.70646 -0.00087 0.00177 -0.00203 -0.00029 2.70617 A43 1.85698 0.00054 0.00211 0.01616 0.01847 1.87545 A44 1.80801 -0.00195 0.01807 -0.02167 -0.00367 1.80434 A45 0.92729 0.00076 0.00183 0.00560 0.00749 0.93478 A46 0.83824 -0.00008 -0.00087 -0.00133 -0.00220 0.83604 A47 1.58392 0.00056 -0.00053 0.00993 0.00960 1.59352 A48 2.35090 -0.00160 0.01796 -0.01927 -0.00144 2.34946 A49 0.82862 0.00008 -0.00109 0.00222 0.00107 0.82970 A50 1.55069 0.00042 0.00461 0.01537 0.02019 1.57088 A51 1.47617 -0.00138 0.01872 -0.01698 0.00188 1.47805 A52 2.14785 0.00117 -0.00275 -0.00707 -0.01024 2.13761 A53 2.28601 0.00033 0.00069 0.01354 0.01438 2.30040 A54 1.62343 -0.00263 0.01187 -0.02476 -0.01306 1.61037 A55 1.36135 0.00113 -0.00144 -0.01533 -0.01696 1.34439 A56 1.83942 0.00261 0.00793 0.02502 0.03360 1.87302 A57 2.20940 -0.00130 -0.00698 0.00988 0.00314 2.21254 A58 2.06049 -0.00110 -0.01045 -0.02718 -0.03817 2.02233 A59 0.92952 0.00074 0.00110 0.00039 0.00156 0.93108 A60 0.83030 -0.00007 -0.00029 0.00102 0.00073 0.83103 A61 1.53378 0.00058 0.00363 -0.00007 0.00362 1.53740 A62 2.44090 -0.00195 0.00837 -0.04553 -0.03701 2.40389 A63 1.87271 0.00063 0.00036 -0.00373 -0.00324 1.86946 A64 1.91883 -0.00278 0.00605 -0.04284 -0.03687 1.88197 A65 0.83570 -0.00004 0.00019 -0.00897 -0.00889 0.82681 A66 1.63316 0.00023 -0.00418 -0.00516 -0.00925 1.62391 A67 1.53435 -0.00230 0.00936 -0.04518 -0.03587 1.49847 A68 2.09394 0.00142 -0.00173 0.02921 0.02764 2.12158 A69 2.29782 0.00022 0.00003 -0.00607 -0.00623 2.29159 A70 1.75711 -0.00247 0.00260 -0.04257 -0.04028 1.71683 A71 1.27248 0.00149 -0.00015 0.03836 0.03830 1.31077 A72 1.85669 0.00125 -0.00177 0.00699 0.00482 1.86152 A73 2.19606 -0.00108 0.00010 -0.00893 -0.00888 2.18718 A74 2.01273 0.00020 0.00029 0.01096 0.01163 2.02436 A75 1.92026 -0.00275 -0.00583 -0.03104 -0.03813 1.88213 A76 2.26017 -0.00145 0.00182 0.03207 0.03437 2.29453 A77 2.10054 0.00422 0.00383 0.00101 0.00525 2.10580 A78 1.90649 -0.00270 -0.00130 -0.01441 -0.01634 1.89015 A79 2.25990 0.00136 0.00074 0.02951 0.03061 2.29051 A80 2.11555 0.00139 0.00082 -0.01636 -0.01514 2.10040 A81 1.89302 0.00161 0.00186 0.00820 0.00965 1.90267 D1 -0.64508 -0.00129 0.00078 -0.00912 -0.00833 -0.65340 D2 2.98012 0.00037 0.00046 0.01241 0.01320 2.99332 D3 2.70522 -0.00009 0.00383 0.00275 0.00649 2.71170 D4 0.04723 0.00156 0.00351 0.02428 0.02801 0.07524 D5 -0.02534 0.00019 0.00334 0.00605 0.00935 -0.01599 D6 -0.87556 0.00153 0.00462 0.01392 0.01843 -0.85713 D7 -1.21822 0.00121 0.00475 0.01925 0.02394 -1.19428 D8 -2.91736 0.00078 0.00055 0.00385 0.00434 -2.91301 D9 0.81017 -0.00111 0.00321 -0.00287 0.00036 0.81053 D10 -0.04005 0.00023 0.00448 0.00500 0.00944 -0.03061 D11 -0.38271 -0.00008 0.00461 0.01033 0.01495 -0.36776 D12 -2.08185 -0.00052 0.00041 -0.00507 -0.00465 -2.08649 D13 1.11674 -0.00095 0.00528 -0.00141 0.00381 1.12055 D14 0.26652 0.00039 0.00656 0.00646 0.01289 0.27941 D15 -0.07614 0.00008 0.00668 0.01179 0.01840 -0.05774 D16 -1.77528 -0.00036 0.00249 -0.00361 -0.00120 -1.77647 D17 2.90384 -0.00078 0.00109 -0.00611 -0.00498 2.89886 D18 2.05362 0.00056 0.00237 0.00176 0.00410 2.05773 D19 1.71096 0.00025 0.00250 0.00709 0.00961 1.72058 D20 0.01182 -0.00019 -0.00170 -0.00831 -0.00998 0.00184 D21 -1.60138 -0.00005 -0.00024 -0.00185 -0.00220 -1.60357 D22 -2.70371 0.00046 0.00009 0.01139 0.01156 -2.69215 D23 0.07508 -0.00028 -0.00828 -0.00831 -0.01667 0.05842 D24 -1.90048 -0.00212 -0.01453 0.00175 -0.01216 -1.91264 D25 2.49851 0.00066 0.00412 -0.00050 0.00342 2.50193 D26 1.39617 0.00116 0.00446 0.01274 0.01718 1.41335 D27 -2.10822 0.00043 -0.00392 -0.00696 -0.01105 -2.11926 D28 2.19941 -0.00141 -0.01017 0.00310 -0.00654 2.19287 D29 2.80668 0.00122 -0.00044 0.01141 0.01104 2.81772 D30 -1.47835 0.00091 -0.00128 0.01296 0.01184 -1.46651 D31 0.63642 0.00142 -0.00255 0.01233 0.00986 0.64628 D32 -0.81025 -0.00090 -0.00116 0.00275 0.00170 -0.80855 D33 1.18790 -0.00121 -0.00200 0.00429 0.00250 1.19041 D34 -2.98051 -0.00071 -0.00327 0.00367 0.00052 -2.97998 D35 0.88151 0.00111 0.00715 0.00709 0.01421 0.89572 D36 2.87966 0.00080 0.00631 0.00864 0.01501 2.89467 D37 -1.28875 0.00131 0.00504 0.00801 0.01303 -1.27572 D38 1.85821 0.00165 0.00928 0.00828 0.01750 1.87571 D39 0.66515 0.00100 -0.00401 -0.00601 -0.01005 0.65509 D40 -2.72308 0.00016 -0.00147 -0.00418 -0.00561 -2.72869 D41 -2.95556 -0.00095 -0.00681 0.00051 -0.00631 -2.96187 D42 -0.06060 -0.00179 -0.00427 0.00234 -0.00187 -0.06247 D43 -0.59779 -0.00147 -0.00018 0.00905 0.00881 -0.58897 D44 -2.77466 -0.00134 -0.00177 0.00551 0.00368 -2.77098 D45 1.51299 -0.00114 -0.00160 0.00871 0.00714 1.52013 D46 3.01508 0.00036 0.00024 0.00345 0.00365 3.01873 D47 0.83820 0.00049 -0.00134 -0.00009 -0.00148 0.83672 D48 -1.15733 0.00068 -0.00117 0.00311 0.00198 -1.15535 D49 1.23799 -0.00049 0.00030 0.01303 0.01324 1.25123 D50 -0.93889 -0.00035 -0.00129 0.00949 0.00811 -0.93078 D51 -2.93442 -0.00016 -0.00111 0.01269 0.01157 -2.92285 D52 1.61165 -0.00013 -0.00221 0.00375 0.00154 1.61319 D53 2.70250 -0.00048 -0.00457 0.00385 -0.00086 2.70164 D54 0.07583 -0.00028 -0.00840 -0.00824 -0.01676 0.05907 D55 2.04334 0.00347 0.01294 0.03101 0.04286 2.08619 D56 -2.51445 -0.00061 -0.00078 0.00315 0.00261 -2.51184 D57 -1.42360 -0.00095 -0.00314 0.00325 0.00021 -1.42339 D58 2.23292 -0.00075 -0.00697 -0.00884 -0.01570 2.21723 D59 -2.08276 0.00300 0.01437 0.03040 0.04392 -2.03884 D60 0.98479 -0.00178 -0.00078 0.01821 0.01754 1.00233 D61 -0.02920 -0.00014 0.00153 -0.01053 -0.00905 -0.03826 D62 2.12563 0.00008 0.00400 -0.00018 0.00377 2.12940 D63 -2.13015 0.00053 0.00369 0.00098 0.00461 -2.12554 D64 0.72128 -0.00026 0.00442 0.00007 0.00440 0.72568 D65 -2.17745 -0.00016 -0.00036 -0.02200 -0.02235 -2.19981 D66 -0.02262 0.00006 0.00211 -0.01164 -0.00953 -0.03215 D67 2.00479 0.00051 0.00179 -0.01049 -0.00869 1.99610 D68 -1.42697 -0.00028 0.00253 -0.01140 -0.00890 -1.43587 D69 2.07708 -0.00061 0.00070 -0.02684 -0.02624 2.05084 D70 -2.05127 -0.00039 0.00317 -0.01648 -0.01341 -2.06468 D71 -0.02386 0.00005 0.00285 -0.01533 -0.01257 -0.03643 D72 2.82756 -0.00073 0.00359 -0.01624 -0.01278 2.81478 D73 -0.78765 0.00032 0.00077 -0.01061 -0.00983 -0.79747 D74 1.36719 0.00054 0.00324 -0.00026 0.00300 1.37019 D75 -2.88859 0.00099 0.00292 0.00090 0.00384 -2.88475 D76 -0.03716 0.00020 0.00366 -0.00001 0.00363 -0.03353 D77 -2.77127 0.00009 0.00071 -0.00369 -0.00287 -2.77414 D78 -1.67852 -0.00046 -0.00046 0.00083 0.00042 -1.67810 D79 2.03414 -0.00055 -0.00707 -0.00755 -0.01456 2.01957 D80 0.17905 -0.00167 -0.00576 -0.01220 -0.01818 0.16087 D81 -1.88447 -0.00083 -0.01163 -0.00433 -0.01597 -1.90043 D82 -0.87660 0.00093 0.00121 0.02315 0.02438 -0.85222 D83 0.21615 0.00038 0.00004 0.02766 0.02767 0.24382 D84 -2.35437 0.00028 -0.00657 0.01929 0.01269 -2.34168 D85 2.07372 -0.00084 -0.00526 0.01464 0.00907 2.08280 D86 0.01021 0.00000 -0.01113 0.02251 0.01129 0.02149 D87 1.55307 0.00035 0.00039 0.00426 0.00474 1.55781 D88 2.64582 -0.00020 -0.00078 0.00877 0.00803 2.65385 D89 0.07530 -0.00030 -0.00740 0.00040 -0.00695 0.06834 D90 -1.77979 -0.00141 -0.00609 -0.00425 -0.01057 -1.79036 D91 2.43988 -0.00057 -0.01196 0.00362 -0.00836 2.43152 D92 -1.52809 -0.00063 -0.00309 0.00016 -0.00304 -1.53113 D93 -2.63607 0.00001 -0.00106 0.00652 0.00532 -2.63075 D94 0.07420 -0.00029 -0.00722 0.00080 -0.00635 0.06785 D95 1.91689 0.00235 0.00003 0.02516 0.02531 1.94221 D96 -2.26962 0.00036 -0.00035 -0.02182 -0.02228 -2.29190 D97 2.80060 -0.00043 -0.00331 0.00205 -0.00133 2.79927 D98 1.69262 0.00021 -0.00128 0.00841 0.00704 1.69965 D99 -1.88029 -0.00009 -0.00745 0.00268 -0.00464 -1.88493 D100 -0.03760 0.00256 -0.00020 0.02704 0.02703 -0.01057 D101 2.05907 0.00057 -0.00057 -0.01993 -0.02056 2.03851 D102 0.91813 -0.00102 -0.00437 0.00325 -0.00122 0.91691 D103 -0.18986 -0.00038 -0.00234 0.00961 0.00714 -0.18271 D104 2.52042 -0.00068 -0.00850 0.00388 -0.00453 2.51589 D105 -1.92007 0.00197 -0.00125 0.02824 0.02713 -1.89294 D106 0.17660 -0.00002 -0.00163 -0.01874 -0.02046 0.15614 D107 -0.51969 -0.00007 0.00663 0.00543 0.01205 -0.50764 D108 -0.09709 0.00073 0.01052 0.00596 0.01656 -0.08053 D109 0.40497 0.00071 0.00836 0.00630 0.01479 0.41976 D110 -0.16147 0.00070 0.01478 0.02318 0.03792 -0.12355 D111 1.95606 -0.00155 0.01681 -0.04198 -0.02517 1.93089 D112 -1.88992 -0.00078 0.01490 -0.02375 -0.00881 -1.89874 D113 -0.03837 0.00014 0.00420 0.00409 0.00833 -0.03004 D114 0.38423 0.00094 0.00809 0.00463 0.01284 0.39707 D115 0.88628 0.00092 0.00592 0.00496 0.01106 0.89735 D116 0.31984 0.00091 0.01235 0.02184 0.03420 0.35404 D117 2.43738 -0.00134 0.01438 -0.04331 -0.02889 2.40848 D118 -1.40861 -0.00057 0.01246 -0.02508 -0.01254 -1.42115 D119 -0.96512 -0.00062 0.00225 -0.00165 0.00048 -0.96464 D120 -0.54252 0.00019 0.00615 -0.00112 0.00499 -0.53753 D121 -0.04046 0.00016 0.00398 -0.00078 0.00321 -0.03725 D122 -0.60690 0.00015 0.01041 0.01610 0.02635 -0.58056 D123 1.51063 -0.00210 0.01243 -0.04906 -0.03675 1.47389 D124 -2.33535 -0.00133 0.01052 -0.03083 -0.02039 -2.35574 D125 -0.54471 -0.00017 0.00804 0.01008 0.01816 -0.52655 D126 -0.12212 0.00063 0.01193 0.01061 0.02267 -0.09944 D127 0.37994 0.00061 0.00977 0.01095 0.02090 0.40084 D128 -0.18650 0.00060 0.01619 0.02783 0.04403 -0.14247 D129 1.93104 -0.00165 0.01822 -0.03732 -0.01906 1.91198 D130 -1.91495 -0.00088 0.01631 -0.01909 -0.00271 -1.91766 D131 -2.43217 0.00082 -0.01845 0.01291 -0.00613 -2.43830 D132 -2.00957 0.00163 -0.01456 0.01345 -0.00162 -2.01119 D133 -1.50751 0.00160 -0.01672 0.01379 -0.00340 -1.51091 D134 -2.07395 0.00159 -0.01030 0.03067 0.01974 -2.05422 D135 0.04358 -0.00066 -0.00827 -0.03449 -0.04335 0.00023 D136 2.48078 0.00011 -0.01018 -0.01626 -0.02700 2.45378 D137 1.33273 0.00060 -0.00146 0.00973 0.00813 1.34085 D138 1.75533 0.00141 0.00243 0.01026 0.01264 1.76797 D139 2.25738 0.00139 0.00026 0.01060 0.01086 2.26825 D140 1.69094 0.00138 0.00669 0.02748 0.03400 1.72494 D141 -2.47471 -0.00088 0.00872 -0.03768 -0.02909 -2.50380 D142 -0.03751 -0.00011 0.00680 -0.01945 -0.01274 -0.05025 D143 -1.91334 -0.00007 -0.01046 0.04248 0.03215 -1.88120 D144 1.15560 0.00042 -0.01307 0.07535 0.06278 1.21838 D145 -1.83254 -0.00211 -0.01822 0.02924 0.01172 -1.82081 D146 1.23641 -0.00161 -0.02083 0.06212 0.04235 1.27876 D147 -1.48963 0.00094 -0.00638 0.05244 0.04574 -1.44388 D148 1.57932 0.00144 -0.00899 0.08531 0.07638 1.65569 D149 -2.30600 0.00061 -0.00652 0.04848 0.04213 -2.26388 D150 0.76295 0.00111 -0.00913 0.08135 0.07276 0.83570 D151 0.03408 0.00072 0.00356 0.06101 0.06392 0.09800 D152 3.10302 0.00121 0.00095 0.09389 0.09455 -3.08561 D153 2.61577 0.00067 -0.01097 0.07747 0.06531 2.68108 D154 -0.59847 0.00117 -0.01358 0.11035 0.09594 -0.50253 D155 1.75570 0.00194 0.02031 -0.02248 -0.00306 1.75264 D156 -1.33176 0.00086 0.00951 0.00545 0.01451 -1.31725 D157 1.91439 0.00062 0.01304 -0.02349 -0.01062 1.90377 D158 -1.17308 -0.00045 0.00224 0.00444 0.00696 -1.16612 D159 1.51717 0.00015 0.00889 -0.02012 -0.01170 1.50547 D160 -1.57030 -0.00093 -0.00192 0.00782 0.00588 -1.56442 D161 2.32676 0.00000 0.01119 -0.03302 -0.02165 2.30511 D162 -0.76071 -0.00107 0.00039 -0.00509 -0.00407 -0.76478 D163 -0.10793 0.00061 0.01054 -0.00139 0.00872 -0.09921 D164 3.08778 -0.00047 -0.00027 0.02655 0.02630 3.11408 D165 -2.62974 0.00058 0.01219 -0.00840 0.00331 -2.62643 D166 0.56598 -0.00049 0.00138 0.01954 0.02088 0.58686 D167 -0.10298 -0.00046 0.00312 -0.06350 -0.05951 -0.16249 D168 3.10356 -0.00067 0.00551 -0.09456 -0.08786 3.01570 D169 0.13060 -0.00009 -0.00823 0.04059 0.03267 0.16327 D170 -3.05984 0.00090 0.00152 0.01706 0.01904 -3.04079 Item Value Threshold Converged? Maximum Force 0.020759 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.116883 0.001800 NO RMS Displacement 0.017133 0.001200 NO Predicted change in Energy=-3.067494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322211 -0.875122 -0.672183 2 6 0 -1.491487 0.022834 -1.367416 3 6 0 -1.446410 0.070121 1.363434 4 6 0 -2.308188 -0.845795 0.719361 5 6 0 -1.305407 1.427131 -0.817319 6 1 0 -0.411261 1.886667 -1.250531 7 1 0 -2.148582 2.036483 -1.169653 8 6 0 -1.249287 1.446118 0.757162 9 1 0 -0.314215 1.884899 1.120134 10 1 0 -2.044479 2.095382 1.147172 11 1 0 -1.303098 -0.015285 2.437622 12 1 0 -1.380600 -0.073812 -2.444266 13 6 0 0.396305 -0.924765 0.689175 14 6 0 0.414283 -0.871769 -0.728839 15 6 0 1.469390 -0.026837 1.177812 16 6 0 1.505107 0.063840 -1.106280 17 8 0 2.015631 0.638562 0.063659 18 8 0 1.854902 0.206811 2.264185 19 8 0 1.915709 0.408253 -2.180116 20 1 0 0.191520 -1.789876 1.300632 21 1 0 0.264771 -1.716716 -1.388481 22 1 0 -2.788410 -1.698806 -1.208786 23 1 0 -2.763247 -1.649657 1.293522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407044 0.000000 3 C 2.409200 2.731631 0.000000 4 C 1.391924 2.403363 1.412938 0.000000 5 C 2.520977 1.519633 2.572361 2.921155 0.000000 6 H 3.407886 2.157411 3.347265 3.865896 1.094688 7 H 2.958896 2.127362 3.282705 3.449836 1.098360 8 C 2.929565 2.568703 1.516506 2.524988 1.575596 9 H 3.855147 3.322824 2.152784 3.404884 2.223901 10 H 3.494436 3.305210 2.122767 2.983804 2.202729 11 H 3.383607 3.809890 1.087066 2.156936 3.560226 12 H 2.160788 1.086850 3.810987 3.385988 2.214823 13 C 3.040738 2.948096 2.200005 2.705814 3.270591 14 C 2.737082 2.200012 2.954139 3.083797 2.872299 15 C 4.303290 3.904798 2.923311 3.892424 3.714037 16 C 3.964650 3.008231 3.848504 4.324537 3.137045 17 O 4.652910 3.837574 3.741425 4.618297 3.525231 18 O 5.219301 4.941729 3.424718 4.563527 4.579563 19 O 4.677700 3.523921 4.896420 5.274553 3.642927 20 H 3.323796 3.638257 2.479182 2.734539 4.132268 21 H 2.813155 2.472028 3.700535 3.438258 3.560261 22 H 1.087998 2.161299 3.397996 2.162404 3.481957 23 H 2.158337 3.390456 2.167160 1.087628 4.005942 6 7 8 9 10 6 H 0.000000 7 H 1.745643 0.000000 8 C 2.219730 2.206780 0.000000 9 H 2.372651 2.937857 1.094822 0.000000 10 H 2.908598 2.319911 1.098172 1.743229 0.000000 11 H 4.244440 4.235213 2.227676 2.514829 2.582600 12 H 2.491606 2.582205 3.546347 4.204601 4.247890 13 C 3.509812 4.324429 2.886812 2.929979 3.910049 14 C 2.926201 3.901349 3.216872 3.398327 4.285897 15 C 3.618729 4.780963 3.120537 2.615207 4.105122 16 C 2.648769 4.152684 3.601361 3.403397 4.669559 17 O 3.028972 4.562446 3.434062 2.845642 4.447563 18 O 4.506733 5.582725 3.666468 2.971515 4.474326 19 O 2.909404 4.493399 4.440943 4.247905 5.440620 20 H 4.515390 5.120489 3.583705 3.713801 4.485362 21 H 3.668845 4.467512 4.110922 4.427189 5.127794 22 H 4.302115 3.789894 4.015520 4.938466 4.527674 23 H 4.950720 4.475787 3.487632 4.303591 3.816197 11 12 13 14 15 11 H 0.000000 12 H 4.882854 0.000000 13 C 2.602343 3.701347 0.000000 14 C 3.702625 2.607878 1.419118 0.000000 15 C 3.045315 4.609132 1.482077 2.337195 0.000000 16 C 4.522336 3.183781 2.330331 1.485841 2.286171 17 O 4.132454 4.281536 2.336124 2.339545 1.408002 18 O 3.170547 5.719854 2.426649 3.492407 1.176187 19 O 5.644786 3.341828 3.509753 2.449275 3.415288 20 H 2.583757 4.409161 1.078996 2.238593 2.180904 21 H 4.471257 2.553637 2.227362 1.082320 3.300403 22 H 4.282135 2.479707 3.787321 3.342391 5.159476 23 H 2.472280 4.285565 3.297495 3.846004 4.534550 16 17 18 19 20 16 C 0.000000 17 O 1.399892 0.000000 18 O 3.391582 2.248233 0.000000 19 O 1.200141 2.257777 4.449280 0.000000 20 H 3.309834 3.279450 2.771648 4.463207 0.000000 21 H 2.188253 3.274379 4.423849 2.804956 2.691105 22 H 4.642383 5.491922 6.103543 5.245180 3.896852 23 H 5.187868 5.439318 5.071090 6.180113 2.958100 21 22 23 21 H 0.000000 22 H 3.058517 0.000000 23 H 4.045557 2.502917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361307 0.600637 -0.791895 2 6 0 -1.470775 1.352330 -0.003427 3 6 0 -1.368827 -1.371762 0.171885 4 6 0 -2.317826 -0.787339 -0.696587 5 6 0 -1.155118 0.875843 1.404623 6 1 0 -0.233662 1.344972 1.764035 7 1 0 -1.950010 1.245272 2.066486 8 6 0 -1.067030 -0.694698 1.494872 9 1 0 -0.091114 -1.021083 1.868633 10 1 0 -1.796311 -1.063883 2.228243 11 1 0 -1.212484 -2.446571 0.126543 12 1 0 -1.389448 2.424582 -0.161244 13 6 0 0.369016 -0.720032 -1.009288 14 6 0 0.363910 0.698970 -1.026708 15 6 0 1.523964 -1.146916 -0.184413 16 6 0 1.522926 1.139136 -0.207769 17 8 0 2.103161 0.007207 0.376837 18 8 0 1.948993 -2.214300 0.067495 19 8 0 1.940446 2.234928 0.047683 20 1 0 0.103200 -1.376913 -1.822972 21 1 0 0.130198 1.313305 -1.886585 22 1 0 -2.906297 1.088347 -1.597417 23 1 0 -2.828466 -1.407725 -1.429597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2108838 0.8333330 0.6446648 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4574982162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677688352 A.U. after 14 cycles Convg = 0.3731D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001935722 0.001742974 0.001263799 2 6 0.012372323 0.000619497 0.005034743 3 6 0.008266039 -0.007714029 -0.008701667 4 6 0.000374003 0.002816528 -0.001278763 5 6 0.001706639 -0.001064492 0.006754464 6 1 -0.000266625 -0.000213611 0.000513114 7 1 -0.000679291 -0.000990956 0.001480182 8 6 0.000525493 0.000600343 -0.005309972 9 1 -0.000236259 0.000312695 -0.001094657 10 1 -0.000669848 -0.000792866 -0.000916837 11 1 -0.000453378 0.001497971 0.000389626 12 1 -0.000936100 -0.000657114 -0.000416317 13 6 -0.006034897 0.003053986 0.005874121 14 6 -0.005325524 -0.003284487 -0.004984276 15 6 -0.013305720 -0.000382799 -0.043816351 16 6 -0.004496802 0.011457729 0.006643840 17 8 -0.000798128 -0.003923147 -0.000810892 18 8 0.013275810 0.006192908 0.044186875 19 8 -0.000177021 -0.003686355 -0.005454355 20 1 -0.000203237 -0.003686609 -0.002279945 21 1 -0.000112916 -0.001389484 0.002095881 22 1 -0.000458141 -0.000306370 0.001561487 23 1 -0.000430698 -0.000202313 -0.000734102 ------------------------------------------------------------------- Cartesian Forces: Max 0.044186875 RMS 0.008667007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046396256 RMS 0.002968858 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -9.70D-04 DEPred=-3.07D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 3.75D-01 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00230 0.00272 0.00507 0.00529 Eigenvalues --- 0.00567 0.00588 0.00611 0.00800 0.00922 Eigenvalues --- 0.01086 0.01206 0.01345 0.01441 0.01709 Eigenvalues --- 0.01837 0.01922 0.02139 0.02203 0.02278 Eigenvalues --- 0.02615 0.02665 0.02858 0.02932 0.03147 Eigenvalues --- 0.03305 0.03526 0.04309 0.04532 0.05072 Eigenvalues --- 0.05710 0.06088 0.07614 0.08645 0.08997 Eigenvalues --- 0.09555 0.09974 0.11959 0.14418 0.17092 Eigenvalues --- 0.19191 0.22450 0.23248 0.23555 0.25125 Eigenvalues --- 0.26406 0.27746 0.28433 0.28659 0.29175 Eigenvalues --- 0.29470 0.29690 0.30508 0.33885 0.36940 Eigenvalues --- 0.40050 0.40168 0.45198 0.49059 0.91088 Eigenvalues --- 1.187421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.08898525D-03 EMin= 6.79006027D-04 Quartic linear search produced a step of -0.38799. Iteration 1 RMS(Cart)= 0.01184959 RMS(Int)= 0.00027298 Iteration 2 RMS(Cart)= 0.00016292 RMS(Int)= 0.00013879 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013879 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65893 0.00042 -0.00329 0.01267 0.00935 2.66827 R2 2.63035 -0.00495 -0.00885 0.00163 -0.00744 2.62291 R3 5.17233 -0.00108 -0.00753 0.01194 0.00457 5.17690 R4 5.31609 0.00018 -0.01676 0.05920 0.04249 5.35858 R5 2.05602 -0.00034 -0.00010 -0.00021 -0.00031 2.05570 R6 2.87169 -0.00136 -0.00020 -0.00355 -0.00366 2.86803 R7 2.05385 0.00125 0.00507 -0.00329 0.00196 2.05581 R8 4.15742 -0.00348 -0.00002 0.00000 0.00001 4.15743 R9 4.67146 -0.00087 -0.01650 0.04168 0.02514 4.69660 R10 2.67007 -0.00240 -0.00385 -0.00286 -0.00684 2.66322 R11 2.86578 0.00030 0.00080 0.00256 0.00319 2.86898 R12 2.05426 0.00134 0.00295 -0.00280 0.00012 2.05438 R13 4.15741 -0.00343 0.00000 0.00000 -0.00001 4.15739 R14 4.68498 -0.00067 0.01182 0.04953 0.06131 4.74628 R15 5.11325 -0.00115 -0.00574 0.01303 0.00714 5.12038 R16 5.16753 0.00020 -0.00061 0.06125 0.06069 5.22822 R17 2.05532 -0.00006 0.00043 -0.00026 0.00017 2.05549 R18 2.06866 -0.00051 0.00015 -0.00043 -0.00027 2.06839 R19 2.07560 -0.00050 -0.00057 -0.00040 -0.00097 2.07463 R20 2.97744 -0.00802 -0.00644 -0.02618 -0.03260 2.94485 R21 5.42786 -0.00257 0.00346 0.01934 0.02288 5.45073 R22 2.06891 -0.00044 0.00046 -0.00104 -0.00058 2.06834 R23 2.07524 -0.00031 -0.00076 -0.00009 -0.00085 2.07440 R24 5.45528 -0.00214 0.01873 0.00618 0.02487 5.48016 R25 4.91772 -0.00198 -0.00722 -0.00986 -0.01705 4.90067 R26 4.92818 -0.00195 -0.00507 -0.00270 -0.00792 4.92025 R27 2.68175 -0.00219 0.01617 -0.01208 0.00451 2.68626 R28 2.80072 0.00182 0.00852 -0.00611 0.00247 2.80319 R29 2.03901 0.00160 0.00150 0.00472 0.00635 2.04536 R30 2.80783 -0.00069 0.00186 0.00192 0.00384 2.81167 R31 2.04529 0.00029 0.00196 -0.00313 -0.00123 2.04405 R32 2.66074 0.00022 -0.01587 0.00221 -0.01377 2.64697 R33 2.22267 0.04640 0.03003 0.01037 0.04039 2.26306 R34 2.64541 -0.00060 -0.00223 -0.00395 -0.00641 2.63900 R35 2.26794 0.00376 -0.00662 0.00047 -0.00615 2.26179 A1 2.06528 -0.00060 0.00171 -0.00376 -0.00204 2.06324 A2 2.08568 0.00101 -0.00140 0.01007 0.00874 2.09443 A3 1.58139 0.00018 0.00201 -0.00322 -0.00110 1.58030 A4 1.82512 -0.00003 0.00611 -0.00640 -0.00021 1.82492 A5 2.10986 -0.00049 0.00080 -0.00814 -0.00739 2.10247 A6 2.00327 0.00046 0.00031 0.00162 0.00185 2.00512 A7 1.61278 0.00037 -0.00082 0.00574 0.00491 1.61769 A8 2.07508 -0.00047 -0.00087 -0.00813 -0.00909 2.06599 A9 2.08639 -0.00153 -0.00657 -0.00378 -0.01028 2.07611 A10 2.01345 0.00117 0.00997 0.00625 0.01629 2.02975 A11 2.17290 0.00086 0.00312 0.00434 0.00751 2.18041 A12 1.42680 0.00004 -0.01057 -0.00101 -0.01165 1.41515 A13 2.07741 0.00014 -0.00269 0.00111 -0.00163 2.07578 A14 2.07136 0.00001 -0.00023 0.00848 0.00824 2.07960 A15 2.03666 -0.00106 0.00202 -0.01124 -0.00916 2.02750 A16 2.19534 0.00074 0.00811 -0.00255 0.00549 2.20084 A17 1.44949 0.00046 -0.00243 0.00099 -0.00136 1.44813 A18 2.06635 -0.00043 0.00113 -0.00581 -0.00462 2.06173 A19 1.56910 0.00036 0.00266 0.00058 0.00325 1.57235 A20 1.78692 0.00015 0.00037 -0.00273 -0.00238 1.78454 A21 2.10362 -0.00019 -0.00005 0.00459 0.00446 2.10808 A22 2.08709 0.00057 -0.00146 0.00217 0.00072 2.08780 A23 1.98505 0.00037 -0.00601 0.00402 -0.00200 1.98305 A24 1.58588 0.00002 -0.00651 0.00624 -0.00014 1.58574 A25 1.92270 -0.00041 -0.00567 0.00350 -0.00215 1.92056 A26 1.87817 0.00013 0.00687 -0.00650 0.00047 1.87864 A27 1.95761 0.00040 0.00032 0.00205 0.00229 1.95989 A28 1.84128 0.00025 -0.00091 -0.00100 -0.00195 1.83933 A29 1.94047 0.00013 0.00271 0.00133 0.00406 1.94453 A30 1.42947 0.00002 -0.00488 0.01955 0.01465 1.44412 A31 1.91900 -0.00051 -0.00325 0.00015 -0.00315 1.91585 A32 2.72267 -0.00036 0.00521 -0.00832 -0.00332 2.71935 A33 1.52832 0.00066 0.00175 -0.00547 -0.00361 1.52471 A34 1.96485 -0.00035 -0.00001 0.00153 0.00153 1.96638 A35 1.91997 0.00029 -0.00434 0.00516 0.00080 1.92077 A36 1.87585 0.00024 0.00555 -0.00552 0.00002 1.87587 A37 1.94610 -0.00008 0.00100 0.00053 0.00152 1.94762 A38 1.91370 -0.00020 -0.00249 -0.00121 -0.00367 1.91004 A39 1.55767 0.00040 0.00230 0.00809 0.01036 1.56803 A40 1.83771 0.00014 0.00050 -0.00095 -0.00046 1.83725 A41 1.42033 0.00012 -0.00056 0.00270 0.00216 1.42249 A42 2.70617 -0.00035 0.00011 -0.00823 -0.00812 2.69804 A43 1.87545 -0.00066 -0.00717 -0.00442 -0.01147 1.86398 A44 1.80434 -0.00038 0.00142 -0.01668 -0.01533 1.78901 A45 0.93478 -0.00001 -0.00291 -0.00147 -0.00440 0.93039 A46 0.83604 0.00004 0.00085 0.00064 0.00145 0.83750 A47 1.59352 -0.00032 -0.00372 -0.00080 -0.00441 1.58910 A48 2.34946 -0.00086 0.00056 -0.01872 -0.01813 2.33133 A49 0.82970 0.00036 -0.00042 -0.00302 -0.00347 0.82623 A50 1.57088 -0.00051 -0.00783 -0.00404 -0.01178 1.55909 A51 1.47805 -0.00082 -0.00073 -0.01311 -0.01394 1.46411 A52 2.13761 0.00124 0.00397 0.02532 0.02942 2.16703 A53 2.30040 -0.00020 -0.00558 -0.00402 -0.00957 2.29082 A54 1.61037 -0.00065 0.00507 -0.02196 -0.01706 1.59331 A55 1.34439 0.00110 0.00658 0.02708 0.03374 1.37813 A56 1.87302 0.00020 -0.01304 0.01141 -0.00174 1.87128 A57 2.21254 -0.00116 -0.00122 -0.00451 -0.00586 2.20668 A58 2.02233 0.00101 0.01481 -0.01300 0.00209 2.02442 A59 0.93108 0.00005 -0.00061 -0.00382 -0.00447 0.92661 A60 0.83103 0.00017 -0.00028 -0.00004 -0.00028 0.83075 A61 1.53740 -0.00022 -0.00140 0.00349 0.00188 1.53928 A62 2.40389 -0.00146 0.01436 -0.04196 -0.02767 2.37623 A63 1.86946 -0.00032 0.00126 0.00356 0.00461 1.87407 A64 1.88197 -0.00164 0.01430 -0.04036 -0.02595 1.85602 A65 0.82681 0.00066 0.00345 -0.00142 0.00207 0.82888 A66 1.62391 -0.00052 0.00359 0.00117 0.00458 1.62849 A67 1.49847 -0.00141 0.01392 -0.04091 -0.02690 1.47158 A68 2.12158 0.00125 -0.01072 0.01909 0.00831 2.12989 A69 2.29159 0.00007 0.00242 0.00309 0.00545 2.29704 A70 1.71683 -0.00120 0.01563 -0.02702 -0.01105 1.70578 A71 1.31077 0.00069 -0.01486 0.01875 0.00388 1.31465 A72 1.86152 0.00044 -0.00187 -0.00707 -0.00896 1.85256 A73 2.18718 -0.00073 0.00344 0.00131 0.00470 2.19189 A74 2.02436 0.00066 -0.00451 0.01213 0.00762 2.03199 A75 1.88213 -0.00089 0.01480 -0.01015 0.00502 1.88715 A76 2.29453 -0.00367 -0.01333 -0.00806 -0.02154 2.27299 A77 2.10580 0.00456 -0.00204 0.01827 0.01610 2.12189 A78 1.89015 0.00030 0.00634 0.00100 0.00772 1.89787 A79 2.29051 -0.00545 -0.01187 -0.00855 -0.02070 2.26981 A80 2.10040 0.00520 0.00588 0.00849 0.01412 2.11452 A81 1.90267 0.00013 -0.00375 -0.00025 -0.00384 1.89883 D1 -0.65340 -0.00099 0.00323 -0.01492 -0.01157 -0.66498 D2 2.99332 0.00050 -0.00512 -0.00443 -0.00965 2.98367 D3 2.71170 -0.00056 -0.00252 -0.00483 -0.00719 2.70451 D4 0.07524 0.00093 -0.01087 0.00566 -0.00527 0.06998 D5 -0.01599 0.00004 -0.00363 0.00316 -0.00047 -0.01646 D6 -0.85713 0.00079 -0.00715 0.00519 -0.00195 -0.85908 D7 -1.19428 0.00023 -0.00929 0.00576 -0.00341 -1.19769 D8 -2.91301 0.00017 -0.00169 -0.00145 -0.00311 -2.91613 D9 0.81053 -0.00071 -0.00014 -0.00151 -0.00163 0.80890 D10 -0.03061 0.00004 -0.00366 0.00052 -0.00310 -0.03371 D11 -0.36776 -0.00052 -0.00580 0.00109 -0.00457 -0.37233 D12 -2.08649 -0.00058 0.00180 -0.00611 -0.00427 -2.09077 D13 1.12055 -0.00044 -0.00148 -0.00424 -0.00571 1.11483 D14 0.27941 0.00031 -0.00500 -0.00222 -0.00719 0.27222 D15 -0.05774 -0.00025 -0.00714 -0.00165 -0.00865 -0.06639 D16 -1.77647 -0.00031 0.00046 -0.00885 -0.00836 -1.78483 D17 2.89886 -0.00020 0.00193 -0.00464 -0.00272 2.89614 D18 2.05773 0.00056 -0.00159 -0.00261 -0.00419 2.05353 D19 1.72058 -0.00001 -0.00373 -0.00204 -0.00566 1.71492 D20 0.00184 -0.00006 0.00387 -0.00925 -0.00536 -0.00352 D21 -1.60357 0.00045 0.00085 0.00018 0.00113 -1.60244 D22 -2.69215 -0.00039 -0.00448 -0.00030 -0.00474 -2.69689 D23 0.05842 -0.00005 0.00647 -0.00058 0.00591 0.06433 D24 -1.91264 0.00015 0.00472 0.02426 0.02854 -1.88410 D25 2.50193 0.00076 -0.00133 0.01084 0.00965 2.51158 D26 1.41335 -0.00008 -0.00666 0.01036 0.00378 1.41713 D27 -2.11926 0.00026 0.00429 0.01008 0.01443 -2.10484 D28 2.19287 0.00046 0.00254 0.03492 0.03705 2.22992 D29 2.81772 0.00116 -0.00428 0.02784 0.02346 2.84118 D30 -1.46651 0.00132 -0.00459 0.02490 0.02031 -1.44620 D31 0.64628 0.00101 -0.00383 0.02202 0.01812 0.66440 D32 -0.80855 -0.00101 -0.00066 0.01516 0.01434 -0.79420 D33 1.19041 -0.00085 -0.00097 0.01223 0.01119 1.20160 D34 -2.97998 -0.00115 -0.00020 0.00934 0.00900 -2.97098 D35 0.89572 0.00042 -0.00551 0.02102 0.01546 0.91117 D36 2.89467 0.00058 -0.00582 0.01808 0.01231 2.90698 D37 -1.27572 0.00027 -0.00506 0.01520 0.01012 -1.26560 D38 1.87571 0.00108 -0.00679 -0.00734 -0.01419 1.86152 D39 0.65509 0.00113 0.00390 0.00374 0.00768 0.66277 D40 -2.72869 0.00089 0.00218 0.00866 0.01084 -2.71785 D41 -2.96187 -0.00123 0.00245 -0.00303 -0.00058 -2.96245 D42 -0.06247 -0.00147 0.00073 0.00189 0.00258 -0.05989 D43 -0.58897 -0.00137 -0.00342 -0.00008 -0.00353 -0.59250 D44 -2.77098 -0.00123 -0.00143 -0.00583 -0.00727 -2.77825 D45 1.52013 -0.00167 -0.00277 -0.00436 -0.00714 1.51299 D46 3.01873 0.00066 -0.00142 0.00136 -0.00010 3.01862 D47 0.83672 0.00080 0.00057 -0.00439 -0.00384 0.83287 D48 -1.15535 0.00036 -0.00077 -0.00291 -0.00372 -1.15907 D49 1.25123 0.00042 -0.00514 0.01104 0.00589 1.25712 D50 -0.93078 0.00056 -0.00315 0.00529 0.00215 -0.92862 D51 -2.92285 0.00011 -0.00449 0.00676 0.00228 -2.92057 D52 1.61319 -0.00045 -0.00060 -0.00508 -0.00563 1.60757 D53 2.70164 0.00003 0.00033 -0.00860 -0.00823 2.69341 D54 0.05907 -0.00005 0.00650 -0.00060 0.00594 0.06501 D55 2.08619 -0.00053 -0.01663 0.00603 -0.01028 2.07592 D56 -2.51184 -0.00037 -0.00101 0.00158 0.00054 -2.51130 D57 -1.42339 0.00012 -0.00008 -0.00194 -0.00206 -1.42545 D58 2.21723 0.00004 0.00609 0.00606 0.01211 2.22933 D59 -2.03884 -0.00045 -0.01704 0.01269 -0.00411 -2.04295 D60 1.00233 -0.00181 -0.00681 -0.01124 -0.01798 0.98435 D61 -0.03826 -0.00009 0.00351 -0.01558 -0.01208 -0.05034 D62 2.12940 -0.00004 -0.00146 -0.00719 -0.00867 2.12073 D63 -2.12554 -0.00003 -0.00179 -0.00879 -0.01060 -2.13613 D64 0.72568 -0.00033 -0.00171 -0.01331 -0.01506 0.71063 D65 -2.19981 0.00006 0.00867 -0.02267 -0.01403 -2.21384 D66 -0.03215 0.00011 0.00370 -0.01428 -0.01063 -0.04277 D67 1.99610 0.00011 0.00337 -0.01588 -0.01255 1.98355 D68 -1.43587 -0.00018 0.00345 -0.02041 -0.01701 -1.45287 D69 2.05084 -0.00002 0.01018 -0.02234 -0.01213 2.03871 D70 -2.06468 0.00003 0.00520 -0.01395 -0.00872 -2.07341 D71 -0.03643 0.00004 0.00488 -0.01554 -0.01065 -0.04708 D72 2.81478 -0.00026 0.00496 -0.02007 -0.01510 2.79968 D73 -0.79747 0.00032 0.00381 -0.00394 -0.00012 -0.79759 D74 1.37019 0.00037 -0.00116 0.00445 0.00329 1.37347 D75 -2.88475 0.00038 -0.00149 0.00286 0.00136 -2.88339 D76 -0.03353 0.00008 -0.00141 -0.00167 -0.00309 -0.03663 D77 -2.77414 0.00000 0.00111 0.00713 0.00815 -2.76600 D78 -1.67810 -0.00003 -0.00016 0.01009 0.00988 -1.66822 D79 2.01957 -0.00012 0.00565 0.00408 0.00977 2.02934 D80 0.16087 -0.00055 0.00705 0.01264 0.01998 0.18085 D81 -1.90043 -0.00073 0.00619 0.02030 0.02657 -1.87387 D82 -0.85222 0.00045 -0.00946 0.04475 0.03514 -0.81707 D83 0.24382 0.00042 -0.01074 0.04771 0.03688 0.28070 D84 -2.34168 0.00032 -0.00492 0.04170 0.03676 -2.30492 D85 2.08280 -0.00011 -0.00352 0.05025 0.04698 2.12978 D86 0.02149 -0.00028 -0.00438 0.05791 0.05356 0.07506 D87 1.55781 -0.00002 -0.00184 0.00686 0.00493 1.56274 D88 2.65385 -0.00004 -0.00312 0.00981 0.00667 2.66052 D89 0.06834 -0.00014 0.00270 0.00381 0.00655 0.07490 D90 -1.79036 -0.00057 0.00410 0.01236 0.01677 -1.77359 D91 2.43152 -0.00075 0.00324 0.02002 0.02336 2.45488 D92 -1.53113 -0.00013 0.00118 0.00190 0.00307 -1.52806 D93 -2.63075 -0.00007 -0.00207 -0.00105 -0.00312 -2.63387 D94 0.06785 -0.00014 0.00246 0.00392 0.00645 0.07430 D95 1.94221 0.00014 -0.00982 0.01616 0.00648 1.94868 D96 -2.29190 0.00109 0.00864 -0.00259 0.00613 -2.28576 D97 2.79927 0.00002 0.00052 0.00294 0.00340 2.80267 D98 1.69965 0.00008 -0.00273 -0.00002 -0.00280 1.69686 D99 -1.88493 0.00001 0.00180 0.00495 0.00677 -1.87816 D100 -0.01057 0.00029 -0.01049 0.01719 0.00680 -0.00378 D101 2.03851 0.00124 0.00798 -0.00155 0.00645 2.04496 D102 0.91691 -0.00039 0.00047 0.00365 0.00405 0.92096 D103 -0.18271 -0.00033 -0.00277 0.00069 -0.00214 -0.18485 D104 2.51589 -0.00040 0.00176 0.00566 0.00743 2.52332 D105 -1.89294 -0.00012 -0.01053 0.01790 0.00746 -1.88548 D106 0.15614 0.00083 0.00794 -0.00085 0.00711 0.16326 D107 -0.50764 0.00048 -0.00468 0.00141 -0.00328 -0.51091 D108 -0.08053 0.00076 -0.00643 0.00328 -0.00317 -0.08370 D109 0.41976 0.00055 -0.00574 -0.00221 -0.00797 0.41179 D110 -0.12355 0.00024 -0.01471 0.00278 -0.01193 -0.13548 D111 1.93089 -0.00106 0.00977 -0.04483 -0.03499 1.89590 D112 -1.89874 -0.00017 0.00342 -0.03158 -0.02818 -1.92692 D113 -0.03004 0.00007 -0.00323 0.00036 -0.00289 -0.03294 D114 0.39707 0.00035 -0.00498 0.00222 -0.00279 0.39428 D115 0.89735 0.00014 -0.00429 -0.00326 -0.00759 0.88976 D116 0.35404 -0.00017 -0.01327 0.00172 -0.01154 0.34250 D117 2.40848 -0.00147 0.01121 -0.04589 -0.03461 2.37387 D118 -1.42115 -0.00058 0.00487 -0.03264 -0.02780 -1.44895 D119 -0.96464 0.00009 -0.00018 0.00192 0.00176 -0.96288 D120 -0.53753 0.00037 -0.00194 0.00379 0.00187 -0.53566 D121 -0.03725 0.00016 -0.00125 -0.00169 -0.00293 -0.04018 D122 -0.58056 -0.00015 -0.01022 0.00329 -0.00689 -0.58745 D123 1.47389 -0.00145 0.01426 -0.04432 -0.02996 1.44393 D124 -2.35574 -0.00056 0.00791 -0.03107 -0.02315 -2.37889 D125 -0.52655 0.00023 -0.00705 -0.00596 -0.01298 -0.53953 D126 -0.09944 0.00051 -0.00880 -0.00410 -0.01287 -0.11232 D127 0.40084 0.00030 -0.00811 -0.00958 -0.01767 0.38317 D128 -0.14247 -0.00001 -0.01708 -0.00460 -0.02163 -0.16410 D129 1.91198 -0.00131 0.00740 -0.05221 -0.04470 1.86728 D130 -1.91766 -0.00042 0.00105 -0.03896 -0.03789 -1.95554 D131 -2.43830 0.00112 0.00238 0.01727 0.01999 -2.41831 D132 -2.01119 0.00139 0.00063 0.01914 0.02010 -1.99109 D133 -1.51091 0.00118 0.00132 0.01365 0.01530 -1.49561 D134 -2.05422 0.00087 -0.00766 0.01864 0.01134 -2.04288 D135 0.00023 -0.00043 0.01682 -0.02897 -0.01173 -0.01150 D136 2.45378 0.00046 0.01048 -0.01572 -0.00492 2.44886 D137 1.34085 0.00055 -0.00315 0.03075 0.02765 1.36851 D138 1.76797 0.00083 -0.00490 0.03262 0.02776 1.79572 D139 2.26825 0.00062 -0.00422 0.02713 0.02296 2.29121 D140 1.72494 0.00031 -0.01319 0.03212 0.01900 1.74394 D141 -2.50380 -0.00099 0.01129 -0.01549 -0.00406 -2.50787 D142 -0.05025 -0.00010 0.00494 -0.00224 0.00275 -0.04750 D143 -1.88120 0.00054 -0.01247 0.04801 0.03568 -1.84552 D144 1.21838 0.00075 -0.02436 0.04997 0.02556 1.24394 D145 -1.82081 0.00057 -0.00455 0.04108 0.03652 -1.78430 D146 1.27876 0.00078 -0.01643 0.04304 0.02640 1.30516 D147 -1.44388 0.00053 -0.01775 0.04972 0.03219 -1.41170 D148 1.65569 0.00075 -0.02963 0.05168 0.02207 1.67776 D149 -2.26388 0.00018 -0.01634 0.05103 0.03477 -2.22910 D150 0.83570 0.00039 -0.02823 0.05299 0.02465 0.86035 D151 0.09800 -0.00029 -0.02480 0.04018 0.01558 0.11358 D152 -3.08561 -0.00007 -0.03668 0.04214 0.00546 -3.08015 D153 2.68108 -0.00066 -0.02534 0.03064 0.00571 2.68678 D154 -0.50253 -0.00044 -0.03722 0.03261 -0.00441 -0.50695 D155 1.75264 0.00021 0.00119 -0.02188 -0.01997 1.73267 D156 -1.31725 -0.00097 -0.00563 -0.03816 -0.04330 -1.36055 D157 1.90377 0.00001 0.00412 -0.01106 -0.00664 1.89714 D158 -1.16612 -0.00118 -0.00270 -0.02734 -0.02997 -1.19609 D159 1.50547 -0.00006 0.00454 -0.00288 0.00196 1.50743 D160 -1.56442 -0.00124 -0.00228 -0.01916 -0.02137 -1.58579 D161 2.30511 0.00054 0.00840 -0.00903 -0.00060 2.30452 D162 -0.76478 -0.00065 0.00158 -0.02531 -0.02393 -0.78871 D163 -0.09921 0.00094 -0.00338 0.00760 0.00433 -0.09488 D164 3.11408 -0.00025 -0.01020 -0.00868 -0.01900 3.09508 D165 -2.62643 0.00077 -0.00128 -0.00026 -0.00123 -2.62766 D166 0.58686 -0.00042 -0.00810 -0.01654 -0.02457 0.56230 D167 -0.16249 0.00094 0.02309 -0.03533 -0.01259 -0.17509 D168 3.01570 0.00097 0.03409 -0.03638 -0.00247 3.01322 D169 0.16327 -0.00110 -0.01267 0.01833 0.00559 0.16886 D170 -3.04079 -0.00056 -0.00739 0.03173 0.02480 -3.01599 Item Value Threshold Converged? Maximum Force 0.046396 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.060811 0.001800 NO RMS Displacement 0.011875 0.001200 NO Predicted change in Energy=-1.829644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323248 -0.869027 -0.670304 2 6 0 -1.482938 0.025776 -1.368101 3 6 0 -1.435809 0.070768 1.351163 4 6 0 -2.306305 -0.838380 0.717239 5 6 0 -1.306233 1.428415 -0.816035 6 1 0 -0.422313 1.897460 -1.259549 7 1 0 -2.158118 2.030405 -1.158338 8 6 0 -1.239413 1.446910 0.740768 9 1 0 -0.302793 1.885933 1.098494 10 1 0 -2.031872 2.097598 1.132703 11 1 0 -1.282452 -0.003786 2.424836 12 1 0 -1.373243 -0.085786 -2.444679 13 6 0 0.401098 -0.943920 0.690730 14 6 0 0.415569 -0.884092 -0.729444 15 6 0 1.464739 -0.032721 1.179418 16 6 0 1.486280 0.083379 -1.091863 17 8 0 1.986034 0.658663 0.078395 18 8 0 1.843776 0.186218 2.294116 19 8 0 1.887912 0.420231 -2.167856 20 1 0 0.214146 -1.822055 1.295236 21 1 0 0.280803 -1.725026 -1.396281 22 1 0 -2.797049 -1.693921 -1.197979 23 1 0 -2.767832 -1.634378 1.297332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411990 0.000000 3 C 2.399394 2.720044 0.000000 4 C 1.387985 2.402778 1.409316 0.000000 5 C 2.516703 1.517695 2.560613 2.913663 0.000000 6 H 3.407963 2.154045 3.343620 3.865480 1.094542 7 H 2.944851 2.125654 3.264889 3.430695 1.097848 8 C 2.920512 2.554654 1.518197 2.522174 1.558346 9 H 3.847166 3.307116 2.154620 3.403130 2.209442 10 H 3.483762 3.293600 2.123925 2.977900 2.184477 11 H 3.378134 3.798347 1.087129 2.158867 3.543305 12 H 2.159719 1.087888 3.799584 3.381528 2.224809 13 C 3.046323 2.954435 2.199998 2.709590 3.288357 14 C 2.739497 2.200017 2.944195 3.082788 2.884404 15 C 4.297642 3.896418 2.907471 3.883745 3.714167 16 C 3.949341 2.982596 3.808824 4.301883 3.111805 17 O 4.632958 3.811386 3.697913 4.590581 3.497362 18 O 5.221630 4.950212 3.414406 4.556261 4.597679 19 O 4.651744 3.486809 4.853117 5.243981 3.611983 20 H 3.348131 3.658954 2.511625 2.766654 4.163481 21 H 2.835641 2.485333 3.704062 3.456333 3.577646 22 H 1.087832 2.170988 3.386034 2.154261 3.481005 23 H 2.157546 3.392874 2.164418 1.087716 3.997910 6 7 8 9 10 6 H 0.000000 7 H 1.743828 0.000000 8 C 2.207242 2.188855 0.000000 9 H 2.361098 2.925131 1.094516 0.000000 10 H 2.890261 2.295500 1.097724 1.742322 0.000000 11 H 4.234297 4.212346 2.223164 2.507977 2.578188 12 H 2.498412 2.597877 3.537533 4.193759 4.242479 13 C 3.543309 4.337655 2.899975 2.944453 3.919888 14 C 2.952980 3.911791 3.214664 3.395650 4.283461 15 C 3.638012 4.779820 3.113545 2.609972 4.094720 16 C 2.638511 4.132429 3.556284 3.353752 4.624194 17 O 3.020736 4.537089 3.385791 2.790255 4.396097 18 O 4.548851 5.597823 3.675363 2.987692 4.474696 19 O 2.888662 4.470140 4.392531 4.197204 5.391842 20 H 4.557061 5.146757 3.620278 3.749015 4.520475 21 H 3.692624 4.484217 4.115728 4.427585 5.133876 22 H 4.305947 3.778942 4.006219 4.930563 4.515882 23 H 4.951058 4.453391 3.484274 4.302155 3.807411 11 12 13 14 15 11 H 0.000000 12 H 4.871052 0.000000 13 C 2.593322 3.703441 0.000000 14 C 3.688861 2.603685 1.421507 0.000000 15 C 3.016449 4.603373 1.483385 2.338663 0.000000 16 C 4.476678 3.167901 2.326069 1.487874 2.274348 17 O 4.077698 4.266714 2.335647 2.345007 1.400718 18 O 3.134724 5.734054 2.435032 3.511018 1.197562 19 O 5.596769 3.311770 3.499005 2.436818 3.404186 20 H 2.611878 4.418304 1.082359 2.240463 2.186118 21 H 4.472960 2.553843 2.231638 1.081667 3.301488 22 H 4.274968 2.483462 3.789178 3.346082 5.155041 23 H 2.477186 4.283184 3.299518 3.847699 4.527015 16 17 18 19 20 16 C 0.000000 17 O 1.396500 0.000000 18 O 3.406352 2.269991 0.000000 19 O 1.196887 2.261001 4.468322 0.000000 20 H 3.308662 3.282416 2.772474 4.452230 0.000000 21 H 2.194578 3.280923 4.440131 2.789311 2.694091 22 H 4.638638 5.481028 6.104663 5.230599 3.911501 23 H 5.172660 5.416926 5.057181 6.156696 2.987879 21 22 23 21 H 0.000000 22 H 3.084390 0.000000 23 H 4.069145 2.496192 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368855 0.548862 -0.792317 2 6 0 -1.483171 1.328953 -0.017244 3 6 0 -1.328104 -1.379053 0.185983 4 6 0 -2.296153 -0.832688 -0.680353 5 6 0 -1.167252 0.872304 1.395223 6 1 0 -0.264452 1.373432 1.758327 7 1 0 -1.977594 1.223397 2.047413 8 6 0 -1.039425 -0.677192 1.500889 9 1 0 -0.055954 -0.975423 1.877464 10 1 0 -1.758303 -1.053455 2.240240 11 1 0 -1.140533 -2.449626 0.162713 12 1 0 -1.424705 2.399427 -0.202083 13 6 0 0.389566 -0.723293 -1.022148 14 6 0 0.354553 0.697532 -1.048821 15 6 0 1.544524 -1.118270 -0.179237 16 6 0 1.488661 1.155283 -0.201454 17 8 0 2.079874 0.040683 0.397164 18 8 0 1.983230 -2.203846 0.072191 19 8 0 1.875801 2.263024 0.034287 20 1 0 0.152242 -1.387662 -1.842996 21 1 0 0.123562 1.305361 -1.913223 22 1 0 -2.930714 1.007671 -1.602989 23 1 0 -2.800842 -1.476626 -1.397124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2079444 0.8401726 0.6493616 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.4178141525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679756865 A.U. after 13 cycles Convg = 0.5024D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606983 0.002281090 -0.001613133 2 6 0.009784637 -0.005153778 0.005257766 3 6 0.010628403 -0.005108420 -0.004635395 4 6 -0.000996046 0.001267496 0.000371591 5 6 0.002278910 -0.000316791 -0.000584635 6 1 -0.000028072 -0.000019097 0.000371739 7 1 -0.000847754 -0.001057666 0.000455761 8 6 0.001302125 -0.000264047 0.000540648 9 1 -0.000101448 0.000175477 -0.000587219 10 1 -0.000678375 -0.000980422 0.000114693 11 1 -0.001059638 0.000923991 0.000365023 12 1 -0.000776354 0.000879388 0.000292327 13 6 -0.005659650 0.003111362 0.005054000 14 6 -0.005012517 0.001862827 -0.001479776 15 6 -0.006434282 0.003143742 -0.007053528 16 6 -0.008329637 0.002139853 0.004859962 17 8 0.001510814 -0.001909187 0.002093293 18 8 0.002982302 0.000548921 0.006610377 19 8 0.003320641 0.001216073 -0.008823518 20 1 -0.000711644 -0.001123793 -0.002719579 21 1 -0.000027208 -0.001360643 0.001610164 22 1 -0.000172146 0.000079037 0.000466688 23 1 -0.000366078 -0.000335413 -0.000967249 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628403 RMS 0.003409142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009386667 RMS 0.000978495 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -2.07D-03 DEPred=-1.83D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.7463D+00 8.0616D-01 Trust test= 1.13D+00 RLast= 2.69D-01 DXMaxT set to 1.63D+00 ITU= 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00244 0.00267 0.00493 0.00520 Eigenvalues --- 0.00560 0.00576 0.00619 0.00765 0.00919 Eigenvalues --- 0.01091 0.01202 0.01344 0.01439 0.01647 Eigenvalues --- 0.01834 0.01868 0.02139 0.02184 0.02256 Eigenvalues --- 0.02588 0.02655 0.02872 0.02937 0.03148 Eigenvalues --- 0.03312 0.03542 0.04121 0.04639 0.05081 Eigenvalues --- 0.05577 0.05908 0.07585 0.08646 0.09009 Eigenvalues --- 0.09360 0.09829 0.12758 0.14632 0.17379 Eigenvalues --- 0.19141 0.21951 0.23199 0.23598 0.25120 Eigenvalues --- 0.26215 0.27647 0.28430 0.28655 0.29175 Eigenvalues --- 0.29488 0.29663 0.30451 0.32805 0.36193 Eigenvalues --- 0.40048 0.40170 0.45155 0.47988 0.88255 Eigenvalues --- 1.088411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34307030D-03 EMin= 6.84785022D-04 Quartic linear search produced a step of 0.23383. Iteration 1 RMS(Cart)= 0.02232102 RMS(Int)= 0.00037418 Iteration 2 RMS(Cart)= 0.00037250 RMS(Int)= 0.00016739 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016739 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001609 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001855 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00002078 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002253 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002384 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66827 -0.00106 0.00219 -0.01165 -0.00956 2.65871 R2 2.62291 -0.00170 -0.00174 -0.00732 -0.00951 2.61340 R3 5.17690 -0.00121 0.00107 0.02844 0.02944 5.20634 R4 5.35858 -0.00011 0.00994 0.05686 0.06681 5.42539 R5 2.05570 -0.00021 -0.00007 -0.00015 -0.00023 2.05548 R6 2.86803 -0.00027 -0.00086 0.00085 0.00016 2.86818 R7 2.05581 0.00046 0.00046 -0.00318 -0.00249 2.05332 R8 4.15743 -0.00333 0.00000 0.00000 -0.00001 4.15742 R9 4.69660 -0.00121 0.00588 0.01916 0.02509 4.72169 R10 2.66322 -0.00009 -0.00160 -0.00790 -0.00970 2.65352 R11 2.86898 -0.00042 0.00075 0.00382 0.00478 2.87376 R12 2.05438 0.00071 0.00003 -0.00079 -0.00046 2.05391 R13 4.15739 -0.00332 0.00000 0.00000 0.00002 4.15742 R14 4.74628 -0.00150 0.01434 0.01695 0.03132 4.77760 R15 5.12038 -0.00107 0.00167 0.03173 0.03317 5.15355 R16 5.22822 -0.00018 0.01419 0.05884 0.07313 5.30135 R17 2.05549 -0.00012 0.00004 -0.00014 -0.00010 2.05538 R18 2.06839 -0.00018 -0.00006 -0.00218 -0.00224 2.06615 R19 2.07463 -0.00007 -0.00023 -0.00013 -0.00036 2.07428 R20 2.94485 -0.00076 -0.00762 0.01433 0.00684 2.95168 R21 5.45073 -0.00276 0.00535 -0.04773 -0.04250 5.40823 R22 2.06834 -0.00021 -0.00014 -0.00250 -0.00264 2.06570 R23 2.07440 -0.00005 -0.00020 -0.00010 -0.00030 2.07410 R24 5.48016 -0.00272 0.00582 -0.05066 -0.04518 5.43498 R25 4.90067 -0.00147 -0.00399 0.04954 0.04517 4.94584 R26 4.92025 -0.00184 -0.00185 0.03593 0.03363 4.95388 R27 2.68626 -0.00049 0.00106 -0.00732 -0.00550 2.68076 R28 2.80319 -0.00060 0.00058 -0.00119 -0.00054 2.80266 R29 2.04536 0.00043 0.00149 -0.00224 -0.00066 2.04471 R30 2.81167 -0.00085 0.00090 -0.00394 -0.00287 2.80881 R31 2.04405 0.00070 -0.00029 -0.00522 -0.00551 2.03855 R32 2.64697 -0.00029 -0.00322 -0.00792 -0.01151 2.63546 R33 2.26306 0.00720 0.00945 0.00091 0.01036 2.27342 R34 2.63900 0.00173 -0.00150 0.02344 0.02160 2.66060 R35 2.26179 0.00939 -0.00144 0.00535 0.00391 2.26570 A1 2.06324 -0.00019 -0.00048 0.00126 0.00077 2.06401 A2 2.09443 0.00046 0.00204 0.00379 0.00599 2.10041 A3 1.58030 0.00014 -0.00026 -0.00199 -0.00211 1.57819 A4 1.82492 -0.00009 -0.00005 -0.00715 -0.00707 1.81785 A5 2.10247 -0.00036 -0.00173 -0.00385 -0.00575 2.09672 A6 2.00512 0.00043 0.00043 0.01901 0.01942 2.02454 A7 1.61769 0.00023 0.00115 0.02337 0.02455 1.64224 A8 2.06599 -0.00008 -0.00213 0.00511 0.00298 2.06897 A9 2.07611 -0.00037 -0.00240 0.00413 0.00147 2.07758 A10 2.02975 -0.00041 0.00381 -0.01716 -0.01332 2.01643 A11 2.18041 0.00044 0.00176 -0.02721 -0.02548 2.15492 A12 1.41515 0.00053 -0.00272 0.02471 0.02201 1.43716 A13 2.07578 -0.00026 -0.00038 0.00540 0.00502 2.08080 A14 2.07960 -0.00016 0.00193 0.00221 0.00370 2.08330 A15 2.02750 -0.00039 -0.00214 -0.01725 -0.01926 2.00823 A16 2.20084 0.00045 0.00128 -0.02828 -0.02714 2.17370 A17 1.44813 0.00073 -0.00032 0.02973 0.02946 1.47759 A18 2.06173 -0.00009 -0.00108 0.00394 0.00295 2.06468 A19 1.57235 0.00010 0.00076 0.00213 0.00297 1.57533 A20 1.78454 -0.00019 -0.00056 -0.00256 -0.00300 1.78154 A21 2.10808 -0.00041 0.00104 -0.00922 -0.00838 2.09970 A22 2.08780 0.00039 0.00017 0.00672 0.00697 2.09477 A23 1.98305 0.00052 -0.00047 0.01854 0.01811 2.00117 A24 1.58574 0.00040 -0.00003 0.02280 0.02286 1.60860 A25 1.92056 0.00005 -0.00050 0.00836 0.00785 1.92841 A26 1.87864 -0.00017 0.00011 -0.00473 -0.00468 1.87396 A27 1.95989 -0.00025 0.00054 -0.00167 -0.00123 1.95867 A28 1.83933 0.00015 -0.00045 0.00666 0.00609 1.84543 A29 1.94453 0.00013 0.00095 0.00466 0.00557 1.95010 A30 1.44412 0.00013 0.00343 -0.00271 0.00066 1.44478 A31 1.91585 0.00011 -0.00074 -0.01329 -0.01389 1.90196 A32 2.71935 -0.00053 -0.00078 0.01093 0.00990 2.72925 A33 1.52471 0.00015 -0.00084 -0.00142 -0.00221 1.52250 A34 1.96638 -0.00046 0.00036 -0.00610 -0.00591 1.96047 A35 1.92077 0.00015 0.00019 0.01076 0.01101 1.93178 A36 1.87587 -0.00016 0.00000 -0.00304 -0.00305 1.87282 A37 1.94762 0.00008 0.00036 0.00137 0.00170 1.94932 A38 1.91004 0.00041 -0.00086 -0.00633 -0.00719 1.90285 A39 1.56803 -0.00013 0.00242 -0.00284 -0.00039 1.56764 A40 1.83725 0.00001 -0.00011 0.00365 0.00358 1.84083 A41 1.42249 0.00026 0.00051 -0.00691 -0.00645 1.41604 A42 2.69804 -0.00054 -0.00190 0.01150 0.00959 2.70764 A43 1.86398 0.00007 -0.00268 0.00060 -0.00215 1.86183 A44 1.78901 -0.00089 -0.00359 -0.02084 -0.02440 1.76460 A45 0.93039 0.00021 -0.00103 0.00373 0.00266 0.93304 A46 0.83750 0.00029 0.00034 -0.00817 -0.00782 0.82967 A47 1.58910 -0.00015 -0.00103 -0.00308 -0.00414 1.58496 A48 2.33133 -0.00085 -0.00424 -0.02845 -0.03286 2.29847 A49 0.82623 0.00032 -0.00081 -0.00146 -0.00230 0.82392 A50 1.55909 0.00012 -0.00276 0.00390 0.00122 1.56032 A51 1.46411 -0.00113 -0.00326 -0.03532 -0.03863 1.42548 A52 2.16703 0.00095 0.00688 0.01798 0.02490 2.19193 A53 2.29082 0.00033 -0.00224 -0.00600 -0.00832 2.28250 A54 1.59331 -0.00081 -0.00399 -0.01244 -0.01660 1.57671 A55 1.37813 0.00077 0.00789 0.01442 0.02252 1.40065 A56 1.87128 0.00022 -0.00041 0.00264 0.00196 1.87323 A57 2.20668 -0.00117 -0.00137 -0.01114 -0.01262 2.19406 A58 2.02442 0.00096 0.00049 0.01359 0.01448 2.03889 A59 0.92661 0.00012 -0.00105 0.00216 0.00104 0.92766 A60 0.83075 0.00004 -0.00007 -0.00732 -0.00734 0.82340 A61 1.53928 -0.00008 0.00044 0.00328 0.00352 1.54280 A62 2.37623 -0.00122 -0.00647 -0.05050 -0.05700 2.31922 A63 1.87407 -0.00019 0.00108 0.00050 0.00135 1.87542 A64 1.85602 -0.00111 -0.00607 -0.04155 -0.04751 1.80851 A65 0.82888 0.00033 0.00048 -0.00207 -0.00162 0.82726 A66 1.62849 -0.00015 0.00107 0.00058 0.00148 1.62997 A67 1.47158 -0.00120 -0.00629 -0.05245 -0.05866 1.41291 A68 2.12989 0.00109 0.00194 0.01729 0.01923 2.14912 A69 2.29704 0.00004 0.00127 -0.00460 -0.00352 2.29352 A70 1.70578 -0.00118 -0.00258 -0.03405 -0.03677 1.66901 A71 1.31465 0.00082 0.00091 0.01658 0.01774 1.33239 A72 1.85256 0.00074 -0.00210 0.00426 0.00168 1.85424 A73 2.19189 -0.00092 0.00110 -0.00077 0.00008 2.19197 A74 2.03199 0.00037 0.00178 0.01312 0.01523 2.04721 A75 1.88715 -0.00021 0.00117 0.00087 0.00233 1.88948 A76 2.27299 0.00013 -0.00504 0.00632 0.00113 2.27412 A77 2.12189 0.00011 0.00376 -0.00728 -0.00367 2.11822 A78 1.89787 -0.00096 0.00180 -0.00627 -0.00408 1.89378 A79 2.26981 -0.00055 -0.00484 0.00317 -0.00196 2.26785 A80 2.11452 0.00154 0.00330 0.00358 0.00662 2.12114 A81 1.89883 0.00034 -0.00090 -0.00163 -0.00272 1.89611 D1 -0.66498 -0.00115 -0.00271 0.00189 -0.00090 -0.66588 D2 2.98367 0.00078 -0.00226 0.02353 0.02134 3.00501 D3 2.70451 -0.00061 -0.00168 -0.00340 -0.00509 2.69942 D4 0.06998 0.00132 -0.00123 0.01824 0.01715 0.08713 D5 -0.01646 -0.00002 -0.00011 0.00357 0.00345 -0.01302 D6 -0.85908 0.00098 -0.00046 0.01679 0.01636 -0.84271 D7 -1.19769 0.00065 -0.00080 0.01889 0.01822 -1.17948 D8 -2.91613 0.00042 -0.00073 -0.00410 -0.00476 -2.92089 D9 0.80890 -0.00094 -0.00038 -0.01041 -0.01084 0.79806 D10 -0.03371 0.00006 -0.00073 0.00281 0.00208 -0.03163 D11 -0.37233 -0.00027 -0.00107 0.00491 0.00393 -0.36840 D12 -2.09077 -0.00051 -0.00100 -0.01808 -0.01904 -2.10981 D13 1.11483 -0.00053 -0.00134 -0.01249 -0.01391 1.10093 D14 0.27222 0.00047 -0.00168 0.00072 -0.00099 0.27123 D15 -0.06639 0.00013 -0.00202 0.00283 0.00086 -0.06553 D16 -1.78483 -0.00010 -0.00195 -0.02017 -0.02211 -1.80695 D17 2.89614 -0.00045 -0.00064 0.00992 0.00922 2.90536 D18 2.05353 0.00055 -0.00098 0.02314 0.02213 2.07566 D19 1.71492 0.00022 -0.00132 0.02524 0.02398 1.73890 D20 -0.00352 -0.00002 -0.00125 0.00225 0.00101 -0.00251 D21 -1.60244 0.00002 0.00026 -0.00282 -0.00255 -1.60500 D22 -2.69689 -0.00035 -0.00111 -0.00126 -0.00231 -2.69921 D23 0.06433 -0.00012 0.00138 -0.00480 -0.00346 0.06086 D24 -1.88410 -0.00067 0.00667 0.00435 0.01040 -1.87370 D25 2.51158 0.00022 0.00226 -0.00349 -0.00116 2.51042 D26 1.41713 -0.00015 0.00088 -0.00193 -0.00092 1.41621 D27 -2.10484 0.00008 0.00337 -0.00547 -0.00207 -2.10691 D28 2.22992 -0.00047 0.00866 0.00368 0.01179 2.24172 D29 2.84118 0.00111 0.00549 0.00665 0.01216 2.85334 D30 -1.44620 0.00122 0.00475 0.01625 0.02085 -1.42535 D31 0.66440 0.00109 0.00424 -0.00448 -0.00018 0.66422 D32 -0.79420 -0.00076 0.00335 -0.00852 -0.00528 -0.79948 D33 1.20160 -0.00065 0.00262 0.00107 0.00341 1.20501 D34 -2.97098 -0.00079 0.00211 -0.01966 -0.01762 -2.98860 D35 0.91117 -0.00009 0.00361 -0.00439 -0.00064 0.91054 D36 2.90698 0.00002 0.00288 0.00520 0.00805 2.91503 D37 -1.26560 -0.00012 0.00237 -0.01553 -0.01298 -1.27858 D38 1.86152 0.00104 -0.00332 -0.00060 -0.00397 1.85755 D39 0.66277 0.00122 0.00180 -0.00773 -0.00581 0.65696 D40 -2.71785 0.00068 0.00253 -0.00242 0.00018 -2.71767 D41 -2.96245 -0.00070 -0.00014 -0.03415 -0.03438 -2.99684 D42 -0.05989 -0.00124 0.00060 -0.02885 -0.02839 -0.08828 D43 -0.59250 -0.00102 -0.00082 0.00868 0.00778 -0.58472 D44 -2.77825 -0.00089 -0.00170 0.00314 0.00147 -2.77678 D45 1.51299 -0.00090 -0.00167 -0.00499 -0.00672 1.50627 D46 3.01862 0.00078 -0.00002 0.02929 0.02927 3.04790 D47 0.83287 0.00091 -0.00090 0.02375 0.02297 0.85584 D48 -1.15907 0.00090 -0.00087 0.01562 0.01478 -1.14429 D49 1.25712 -0.00020 0.00138 0.02043 0.02148 1.27860 D50 -0.92862 -0.00007 0.00050 0.01489 0.01517 -0.91345 D51 -2.92057 -0.00008 0.00053 0.00676 0.00698 -2.91359 D52 1.60757 0.00015 -0.00132 0.00242 0.00116 1.60872 D53 2.69341 0.00036 -0.00192 0.00105 -0.00093 2.69248 D54 0.06501 -0.00012 0.00139 -0.00489 -0.00354 0.06147 D55 2.07592 -0.00036 -0.00240 -0.01764 -0.01951 2.05640 D56 -2.51130 -0.00010 0.00013 -0.00138 -0.00124 -2.51254 D57 -1.42545 0.00011 -0.00048 -0.00275 -0.00332 -1.42878 D58 2.22933 -0.00037 0.00283 -0.00869 -0.00594 2.22339 D59 -2.04295 -0.00061 -0.00096 -0.02144 -0.02191 -2.06486 D60 0.98435 -0.00112 -0.00420 -0.00165 -0.00564 0.97871 D61 -0.05034 0.00010 -0.00282 -0.00065 -0.00347 -0.05380 D62 2.12073 0.00000 -0.00203 0.01001 0.00793 2.12865 D63 -2.13613 0.00032 -0.00248 0.01139 0.00889 -2.12724 D64 0.71063 -0.00022 -0.00352 0.01868 0.01515 0.72578 D65 -2.21384 0.00012 -0.00328 -0.01393 -0.01716 -2.23100 D66 -0.04277 0.00002 -0.00248 -0.00327 -0.00577 -0.04854 D67 1.98355 0.00033 -0.00293 -0.00188 -0.00481 1.97875 D68 -1.45287 -0.00020 -0.00398 0.00541 0.00146 -1.45142 D69 2.03871 -0.00021 -0.00284 -0.01669 -0.01936 2.01936 D70 -2.07341 -0.00030 -0.00204 -0.00603 -0.00796 -2.08137 D71 -0.04708 0.00001 -0.00249 -0.00465 -0.00700 -0.05408 D72 2.79968 -0.00052 -0.00353 0.00264 -0.00074 2.79894 D73 -0.79759 0.00030 -0.00003 -0.01793 -0.01796 -0.81555 D74 1.37347 0.00021 0.00077 -0.00727 -0.00656 1.36691 D75 -2.88339 0.00052 0.00032 -0.00588 -0.00560 -2.88899 D76 -0.03663 -0.00002 -0.00072 0.00141 0.00066 -0.03597 D77 -2.76600 0.00012 0.00190 0.00579 0.00754 -2.75846 D78 -1.66822 -0.00002 0.00231 -0.00513 -0.00287 -1.67109 D79 2.02934 0.00010 0.00228 0.00185 0.00412 2.03346 D80 0.18085 -0.00062 0.00467 -0.00072 0.00400 0.18486 D81 -1.87387 -0.00051 0.00621 0.01413 0.02046 -1.85341 D82 -0.81707 0.00040 0.00822 0.02459 0.03275 -0.78432 D83 0.28070 0.00026 0.00862 0.01367 0.02234 0.30304 D84 -2.30492 0.00038 0.00860 0.02065 0.02933 -2.27559 D85 2.12978 -0.00034 0.01099 0.01808 0.02921 2.15899 D86 0.07506 -0.00024 0.01253 0.03293 0.04566 0.12072 D87 1.56274 0.00003 0.00115 0.00058 0.00162 1.56436 D88 2.66052 -0.00011 0.00156 -0.01034 -0.00879 2.65173 D89 0.07490 0.00001 0.00153 -0.00337 -0.00180 0.07310 D90 -1.77359 -0.00071 0.00392 -0.00593 -0.00192 -1.77551 D91 2.45488 -0.00061 0.00546 0.00892 0.01453 2.46941 D92 -1.52806 0.00030 0.00072 0.00357 0.00439 -1.52367 D93 -2.63387 0.00014 -0.00073 0.01701 0.01632 -2.61755 D94 0.07430 0.00001 0.00151 -0.00331 -0.00177 0.07253 D95 1.94868 0.00027 0.00151 0.00051 0.00203 1.95071 D96 -2.28576 0.00087 0.00143 -0.00365 -0.00242 -2.28818 D97 2.80267 0.00021 0.00079 0.00129 0.00218 2.80485 D98 1.69686 0.00006 -0.00065 0.01473 0.01412 1.71097 D99 -1.87816 -0.00007 0.00158 -0.00559 -0.00397 -1.88214 D100 -0.00378 0.00019 0.00159 -0.00177 -0.00017 -0.00395 D101 2.04496 0.00079 0.00151 -0.00593 -0.00462 2.04034 D102 0.92096 -0.00010 0.00095 0.00156 0.00265 0.92361 D103 -0.18485 -0.00025 -0.00050 0.01499 0.01458 -0.17027 D104 2.52332 -0.00039 0.00174 -0.00533 -0.00351 2.51981 D105 -1.88548 -0.00012 0.00174 -0.00151 0.00029 -1.88519 D106 0.16326 0.00048 0.00166 -0.00566 -0.00416 0.15910 D107 -0.51091 0.00013 -0.00077 0.01254 0.01187 -0.49904 D108 -0.08370 -0.00001 -0.00074 0.00583 0.00513 -0.07856 D109 0.41179 0.00026 -0.00186 0.01497 0.01314 0.42493 D110 -0.13548 -0.00007 -0.00279 0.01178 0.00913 -0.12635 D111 1.89590 -0.00101 -0.00818 -0.03935 -0.04750 1.84840 D112 -1.92692 -0.00046 -0.00659 -0.01015 -0.01666 -1.94359 D113 -0.03294 0.00008 -0.00068 0.00275 0.00209 -0.03085 D114 0.39428 -0.00007 -0.00065 -0.00395 -0.00465 0.38963 D115 0.88976 0.00021 -0.00177 0.00519 0.00335 0.89312 D116 0.34250 -0.00012 -0.00270 0.00199 -0.00066 0.34184 D117 2.37387 -0.00107 -0.00809 -0.04914 -0.05729 2.31659 D118 -1.44895 -0.00051 -0.00650 -0.01993 -0.02645 -1.47540 D119 -0.96288 -0.00014 0.00041 -0.00119 -0.00071 -0.96360 D120 -0.53566 -0.00029 0.00044 -0.00790 -0.00745 -0.54312 D121 -0.04018 -0.00001 -0.00069 0.00124 0.00055 -0.03963 D122 -0.58745 -0.00034 -0.00161 -0.00195 -0.00346 -0.59091 D123 1.44393 -0.00129 -0.00701 -0.05308 -0.06009 1.38384 D124 -2.37889 -0.00073 -0.00541 -0.02388 -0.02925 -2.40814 D125 -0.53953 0.00025 -0.00304 0.01561 0.01250 -0.52703 D126 -0.11232 0.00010 -0.00301 0.00891 0.00576 -0.10655 D127 0.38317 0.00038 -0.00413 0.01805 0.01377 0.39693 D128 -0.16410 0.00005 -0.00506 0.01485 0.00975 -0.15434 D129 1.86728 -0.00089 -0.01045 -0.03628 -0.04687 1.82041 D130 -1.95554 -0.00034 -0.00886 -0.00707 -0.01604 -1.97158 D131 -2.41831 0.00101 0.00467 0.03472 0.03951 -2.37880 D132 -1.99109 0.00087 0.00470 0.02802 0.03277 -1.95832 D133 -1.49561 0.00114 0.00358 0.03716 0.04078 -1.45483 D134 -2.04288 0.00081 0.00265 0.03396 0.03676 -2.00611 D135 -0.01150 -0.00013 -0.00274 -0.01717 -0.01986 -0.03136 D136 2.44886 0.00042 -0.00115 0.01204 0.01098 2.45984 D137 1.36851 0.00053 0.00647 0.02063 0.02709 1.39560 D138 1.79572 0.00039 0.00649 0.01393 0.02035 1.81608 D139 2.29121 0.00066 0.00537 0.02306 0.02836 2.31956 D140 1.74394 0.00034 0.00444 0.01987 0.02434 1.76829 D141 -2.50787 -0.00061 -0.00095 -0.03126 -0.03228 -2.54015 D142 -0.04750 -0.00005 0.00064 -0.00205 -0.00145 -0.04895 D143 -1.84552 -0.00006 0.00834 0.02227 0.03066 -1.81486 D144 1.24394 0.00046 0.00598 0.02000 0.02602 1.26996 D145 -1.78430 0.00026 0.00854 0.03531 0.04344 -1.74085 D146 1.30516 0.00078 0.00617 0.03304 0.03880 1.34396 D147 -1.41170 -0.00003 0.00753 0.02238 0.03001 -1.38169 D148 1.67776 0.00049 0.00516 0.02010 0.02537 1.70313 D149 -2.22910 -0.00034 0.00813 0.02641 0.03461 -2.19450 D150 0.86035 0.00018 0.00576 0.02413 0.02997 0.89032 D151 0.11358 -0.00028 0.00364 0.01504 0.01874 0.13232 D152 -3.08015 0.00024 0.00128 0.01277 0.01411 -3.06604 D153 2.68678 -0.00072 0.00133 0.01752 0.01896 2.70574 D154 -0.50695 -0.00020 -0.00103 0.01524 0.01432 -0.49262 D155 1.73267 0.00062 -0.00467 -0.00358 -0.00773 1.72494 D156 -1.36055 -0.00015 -0.01013 -0.01536 -0.02499 -1.38554 D157 1.89714 0.00022 -0.00155 -0.00081 -0.00219 1.89495 D158 -1.19609 -0.00055 -0.00701 -0.01260 -0.01945 -1.21554 D159 1.50743 0.00003 0.00046 0.00053 0.00070 1.50813 D160 -1.58579 -0.00074 -0.00500 -0.01125 -0.01656 -1.60235 D161 2.30452 0.00035 -0.00014 -0.00744 -0.00721 2.29731 D162 -0.78871 -0.00042 -0.00560 -0.01922 -0.02446 -0.81317 D163 -0.09488 0.00060 0.00101 0.01533 0.01621 -0.07866 D164 3.09508 -0.00017 -0.00444 0.00355 -0.00105 3.09404 D165 -2.62766 0.00070 -0.00029 -0.00485 -0.00532 -2.63298 D166 0.56230 -0.00006 -0.00574 -0.01663 -0.02258 0.53972 D167 -0.17509 0.00064 -0.00294 -0.00486 -0.00787 -0.18296 D168 3.01322 0.00017 -0.00058 -0.00328 -0.00388 3.00934 D169 0.16886 -0.00078 0.00131 -0.00633 -0.00489 0.16397 D170 -3.01599 -0.00015 0.00580 0.00422 0.01039 -3.00560 Item Value Threshold Converged? Maximum Force 0.009387 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.122187 0.001800 NO RMS Displacement 0.022369 0.001200 NO Predicted change in Energy=-7.966129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331846 -0.865249 -0.670767 2 6 0 -1.475666 0.007752 -1.366669 3 6 0 -1.432765 0.053517 1.347385 4 6 0 -2.314812 -0.835134 0.711754 5 6 0 -1.266830 1.407949 -0.819418 6 1 0 -0.382045 1.866596 -1.269115 7 1 0 -2.117968 2.018407 -1.147687 8 6 0 -1.199036 1.428364 0.740940 9 1 0 -0.257606 1.853240 1.098851 10 1 0 -1.984424 2.092195 1.124533 11 1 0 -1.305214 -0.001966 2.425332 12 1 0 -1.383076 -0.092414 -2.444642 13 6 0 0.409619 -0.955268 0.693157 14 6 0 0.422487 -0.900235 -0.724314 15 6 0 1.442120 -0.009121 1.181354 16 6 0 1.440016 0.119106 -1.091507 17 8 0 1.924937 0.712181 0.089752 18 8 0 1.823540 0.217273 2.299646 19 8 0 1.823254 0.469595 -2.172146 20 1 0 0.239137 -1.842044 1.289240 21 1 0 0.306036 -1.743877 -1.386443 22 1 0 -2.829253 -1.679409 -1.193115 23 1 0 -2.799870 -1.622790 1.283877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406931 0.000000 3 C 2.392784 2.714779 0.000000 4 C 1.382954 2.394674 1.404184 0.000000 5 C 2.514714 1.517777 2.560675 2.911044 0.000000 6 H 3.409212 2.158895 3.352215 3.867658 1.093357 7 H 2.930643 2.122084 3.248951 3.411593 1.097660 8 C 2.921786 2.556693 1.520727 2.523734 1.561963 9 H 3.850221 3.311840 2.163740 3.407242 2.212820 10 H 3.477108 3.287830 2.123723 2.974693 2.182219 11 H 3.374176 3.795843 1.086885 2.156341 3.538041 12 H 2.155011 1.086569 3.795159 3.373811 2.214939 13 C 3.063335 2.953742 2.200010 2.727142 3.268510 14 C 2.755076 2.200010 2.939990 3.091817 2.861913 15 C 4.290237 3.873782 2.880357 3.875224 3.653709 16 C 3.920832 2.930754 3.769001 4.273296 3.010343 17 O 4.602921 3.765832 3.645497 4.555935 3.390879 18 O 5.221345 4.936652 3.396637 4.555757 4.549357 19 O 4.615280 3.427093 4.812679 5.209874 3.501285 20 H 3.377234 3.662806 2.528199 2.805354 4.156540 21 H 2.870993 2.498610 3.705113 3.478086 3.567832 22 H 1.087712 2.169984 3.377477 2.146153 3.480315 23 H 2.147917 3.381949 2.164027 1.087662 3.994927 6 7 8 9 10 6 H 0.000000 7 H 1.746775 0.000000 8 C 2.213559 2.181628 0.000000 9 H 2.371271 2.921500 1.093119 0.000000 10 H 2.889301 2.277337 1.097565 1.743462 0.000000 11 H 4.241781 4.184369 2.212305 2.509746 2.557130 12 H 2.494323 2.584129 3.534766 4.196260 4.227664 13 C 3.527061 4.315107 2.876066 2.915046 3.899302 14 C 2.932480 3.892509 3.193537 3.371658 4.262170 15 C 3.584786 4.712699 3.039084 2.522749 4.019946 16 C 2.530844 4.033578 3.469382 3.269068 4.531082 17 O 2.915709 4.425219 3.270500 2.661539 4.272975 18 O 4.507874 5.537479 3.610023 2.906796 4.404181 19 O 2.762322 4.356784 4.305757 4.116294 5.291440 20 H 4.548083 5.137863 3.614490 3.733379 4.522122 21 H 3.677327 4.481916 4.105375 4.408358 5.125100 22 H 4.309148 3.765877 4.007047 4.934175 4.506687 23 H 4.953733 4.431231 3.488122 4.310467 3.806765 11 12 13 14 15 11 H 0.000000 12 H 4.871437 0.000000 13 C 2.617226 3.715381 0.000000 14 C 3.702986 2.621481 1.418597 0.000000 15 C 3.015854 4.597447 1.483101 2.337800 0.000000 16 C 4.463082 3.137764 2.324010 1.486356 2.276476 17 O 4.049545 4.244229 2.332525 2.349457 1.394627 18 O 3.138943 5.734681 2.440253 3.515126 1.203043 19 O 5.580904 3.266597 3.498365 2.436145 3.408871 20 H 2.657369 4.431101 1.082012 2.230475 2.195088 21 H 4.489989 2.588477 2.226514 1.078752 3.300552 22 H 4.269622 2.485217 3.817420 3.376492 5.164552 23 H 2.482738 4.272144 3.330970 3.865036 4.539705 16 17 18 19 20 16 C 0.000000 17 O 1.407927 0.000000 18 O 3.414183 2.266902 0.000000 19 O 1.198956 2.277141 4.478905 0.000000 20 H 3.310011 3.287059 2.787838 4.453571 0.000000 21 H 2.200819 3.291233 4.442542 2.796200 2.678318 22 H 4.633750 5.474283 6.119254 5.217522 3.950133 23 H 5.162683 5.403872 5.078735 6.139662 3.046911 21 22 23 21 H 0.000000 22 H 3.141905 0.000000 23 H 4.097795 2.477813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392874 0.514985 -0.744230 2 6 0 -1.485928 1.308207 -0.017797 3 6 0 -1.295722 -1.391289 0.197997 4 6 0 -2.300040 -0.859862 -0.627027 5 6 0 -1.099891 0.870140 1.383174 6 1 0 -0.195963 1.390353 1.711384 7 1 0 -1.896853 1.201418 2.061379 8 6 0 -0.948348 -0.680309 1.496630 9 1 0 0.050671 -0.964698 1.837209 10 1 0 -1.636883 -1.051718 2.266450 11 1 0 -1.118341 -2.463601 0.198452 12 1 0 -1.461406 2.379629 -0.196923 13 6 0 0.391099 -0.726466 -1.048072 14 6 0 0.335233 0.690513 -1.086381 15 6 0 1.543201 -1.100146 -0.192144 16 6 0 1.435328 1.173691 -0.211406 17 8 0 2.042400 0.059911 0.399508 18 8 0 2.004940 -2.181482 0.062460 19 8 0 1.796533 2.292409 0.024174 20 1 0 0.158232 -1.390155 -1.870288 21 1 0 0.094469 1.286127 -1.952974 22 1 0 -3.001366 0.956129 -1.530517 23 1 0 -2.835885 -1.506981 -1.317764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093577 0.8573242 0.6585595 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3867907265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680318069 A.U. after 13 cycles Convg = 0.3817D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604403 -0.000291653 -0.004368315 2 6 0.010820439 -0.001481324 0.003018123 3 6 0.012814697 0.000394165 -0.001649127 4 6 -0.002740877 -0.001130475 0.003415389 5 6 -0.001028333 0.000474572 0.002794612 6 1 -0.000168970 0.000158849 0.000077953 7 1 -0.000317117 -0.000636065 -0.000646155 8 6 -0.001801007 -0.001052634 -0.002628046 9 1 -0.000196506 0.000027398 0.000084982 10 1 -0.000360196 -0.000732799 0.000491680 11 1 0.000068483 -0.001021539 0.000518879 12 1 0.000271037 -0.000459140 -0.000672500 13 6 -0.005978875 0.002018047 0.005919518 14 6 -0.005233367 0.006182776 -0.000892724 15 6 -0.003549158 0.003377799 0.002145231 16 6 -0.002991323 -0.000132758 0.003585147 17 8 0.000695887 -0.002973980 -0.005299569 18 8 -0.000134319 -0.001523698 -0.000927560 19 8 0.002052022 0.001655665 -0.002918611 20 1 -0.000504131 -0.000737502 -0.001566305 21 1 -0.000156000 -0.002394556 -0.000188238 22 1 0.000141650 0.000204765 -0.000302032 23 1 -0.000099633 0.000074089 0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.012814697 RMS 0.002995197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003769468 RMS 0.000730197 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -5.61D-04 DEPred=-7.97D-04 R= 7.04D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.7463D+00 9.5111D-01 Trust test= 7.04D-01 RLast= 3.17D-01 DXMaxT set to 1.63D+00 ITU= 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00068 0.00204 0.00276 0.00469 0.00532 Eigenvalues --- 0.00566 0.00589 0.00638 0.00900 0.01088 Eigenvalues --- 0.01139 0.01300 0.01380 0.01423 0.01533 Eigenvalues --- 0.01819 0.01841 0.02130 0.02214 0.02293 Eigenvalues --- 0.02589 0.02671 0.02870 0.02931 0.03116 Eigenvalues --- 0.03294 0.03549 0.03928 0.04617 0.05089 Eigenvalues --- 0.05224 0.05781 0.07647 0.08753 0.09085 Eigenvalues --- 0.09371 0.09871 0.13066 0.14693 0.17426 Eigenvalues --- 0.19061 0.22527 0.23131 0.24232 0.25021 Eigenvalues --- 0.26201 0.27470 0.28428 0.28649 0.29138 Eigenvalues --- 0.29488 0.29784 0.30612 0.32596 0.36540 Eigenvalues --- 0.40047 0.40171 0.45186 0.48828 0.84638 Eigenvalues --- 1.074001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.22483844D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79837 0.20163 Iteration 1 RMS(Cart)= 0.03923672 RMS(Int)= 0.00380918 Iteration 2 RMS(Cart)= 0.00159639 RMS(Int)= 0.00170695 Iteration 3 RMS(Cart)= 0.00001893 RMS(Int)= 0.00170682 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170682 Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00003427 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00004336 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00004855 Iteration 5 RMS(Cart)= 0.00000385 RMS(Int)= 0.00005264 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00005569 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00005793 Iteration 8 RMS(Cart)= 0.00000139 RMS(Int)= 0.00005955 Iteration 9 RMS(Cart)= 0.00000099 RMS(Int)= 0.00006071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65871 0.00100 0.00193 0.02671 0.02714 2.68585 R2 2.61340 0.00281 0.00192 0.00779 0.00928 2.62269 R3 5.20634 -0.00096 -0.00594 0.04229 0.03433 5.24067 R4 5.42539 -0.00018 -0.01347 0.15660 0.14502 5.57041 R5 2.05548 -0.00008 0.00005 -0.00112 -0.00107 2.05441 R6 2.86818 -0.00014 -0.00003 -0.01527 -0.01412 2.85406 R7 2.05332 0.00109 0.00050 -0.00070 0.00054 2.05386 R8 4.15742 -0.00292 0.00000 0.00000 -0.00003 4.15739 R9 4.72169 -0.00079 -0.00506 0.14415 0.13945 4.86114 R10 2.65352 0.00214 0.00196 0.02813 0.02950 2.68302 R11 2.87376 -0.00096 -0.00096 -0.00467 -0.00473 2.86903 R12 2.05391 0.00082 0.00009 0.01023 0.01159 2.06551 R13 4.15742 -0.00291 0.00000 0.00000 -0.00005 4.15737 R14 4.77760 -0.00135 -0.00632 0.17859 0.17164 4.94924 R15 5.15355 -0.00083 -0.00669 0.06400 0.05650 5.21005 R16 5.30135 -0.00043 -0.01475 0.20835 0.19591 5.49726 R17 2.05538 -0.00001 0.00002 -0.00036 -0.00034 2.05504 R18 2.06615 -0.00010 0.00045 -0.00208 -0.00163 2.06452 R19 2.07428 0.00008 0.00007 -0.00224 -0.00216 2.07211 R20 2.95168 -0.00104 -0.00138 -0.04200 -0.04013 2.91155 R21 5.40823 -0.00108 0.00857 0.15325 0.16132 5.56955 R22 2.06570 -0.00013 0.00053 -0.00273 -0.00219 2.06350 R23 2.07410 -0.00002 0.00006 -0.00263 -0.00257 2.07153 R24 5.43498 -0.00134 0.00911 0.16870 0.17869 5.61367 R25 4.94584 -0.00163 -0.00911 -0.05268 -0.06278 4.88306 R26 4.95388 -0.00157 -0.00678 -0.06631 -0.07286 4.88102 R27 2.68076 0.00158 0.00111 -0.00007 -0.00004 2.68072 R28 2.80266 -0.00151 0.00011 -0.00331 -0.00234 2.80031 R29 2.04471 0.00056 0.00013 0.01049 0.01114 2.05585 R30 2.80881 -0.00087 0.00058 -0.01144 -0.01076 2.79804 R31 2.03855 0.00216 0.00111 0.00534 0.00676 2.04530 R32 2.63546 0.00188 0.00232 0.03707 0.03828 2.67375 R33 2.27342 -0.00119 -0.00209 0.03190 0.02981 2.30323 R34 2.66060 -0.00343 -0.00435 -0.01998 -0.02589 2.63471 R35 2.26570 0.00377 -0.00079 0.01353 0.01274 2.27844 A1 2.06401 -0.00064 -0.00016 -0.02013 -0.02137 2.04264 A2 2.10041 0.00041 -0.00121 0.01766 0.01691 2.11733 A3 1.57819 -0.00006 0.00042 -0.01038 -0.01030 1.56789 A4 1.81785 0.00012 0.00142 -0.02836 -0.02661 1.79124 A5 2.09672 0.00015 0.00116 -0.00123 0.00054 2.09726 A6 2.02454 0.00020 -0.00392 0.00370 -0.00055 2.02399 A7 1.64224 -0.00026 -0.00495 0.01102 0.00646 1.64870 A8 2.06897 -0.00052 -0.00060 -0.04729 -0.04880 2.02017 A9 2.07758 -0.00081 -0.00030 0.00063 -0.00093 2.07665 A10 2.01643 0.00060 0.00269 0.02172 0.02532 2.04174 A11 2.15492 0.00134 0.00514 0.06625 0.07108 2.22600 A12 1.43716 -0.00015 -0.00444 -0.02220 -0.02684 1.41032 A13 2.08080 -0.00077 -0.00101 -0.05105 -0.05333 2.02747 A14 2.08330 -0.00115 -0.00075 0.00613 0.00415 2.08745 A15 2.00823 0.00124 0.00388 0.01151 0.01577 2.02400 A16 2.17370 0.00113 0.00547 0.06474 0.07033 2.24403 A17 1.47759 -0.00006 -0.00594 -0.01033 -0.01706 1.46053 A18 2.06468 -0.00067 -0.00059 -0.00608 -0.00792 2.05676 A19 1.57533 -0.00018 -0.00060 0.00849 0.00802 1.58335 A20 1.78154 -0.00016 0.00061 -0.01867 -0.01726 1.76428 A21 2.09970 0.00023 0.00169 -0.02013 -0.01849 2.08121 A22 2.09477 0.00033 -0.00140 0.01987 0.01941 2.11418 A23 2.00117 0.00023 -0.00365 -0.00941 -0.01343 1.98774 A24 1.60860 0.00008 -0.00461 0.00126 -0.00284 1.60576 A25 1.92841 -0.00041 -0.00158 0.00989 0.01072 1.93913 A26 1.87396 -0.00020 0.00094 -0.03060 -0.02515 1.84881 A27 1.95867 0.00030 0.00025 0.00546 0.00250 1.96117 A28 1.84543 0.00006 -0.00123 0.01020 0.01383 1.85925 A29 1.95010 -0.00021 -0.00112 0.00262 0.00161 1.95171 A30 1.44478 0.00030 -0.00013 0.07923 0.08147 1.52625 A31 1.90196 0.00046 0.00280 0.00107 -0.00457 1.89739 A32 2.72925 -0.00088 -0.00200 -0.06480 -0.06879 2.66046 A33 1.52250 0.00017 0.00044 -0.00719 -0.00755 1.51495 A34 1.96047 0.00071 0.00119 0.00243 0.00232 1.96279 A35 1.93178 -0.00057 -0.00222 0.01611 0.01561 1.94739 A36 1.87282 -0.00034 0.00062 -0.03199 -0.02978 1.84303 A37 1.94932 -0.00033 -0.00034 -0.00341 -0.00435 1.94497 A38 1.90285 0.00047 0.00145 0.01141 0.00803 1.91088 A39 1.56764 0.00031 0.00008 0.01595 0.01570 1.58334 A40 1.84083 0.00004 -0.00072 0.00423 0.00718 1.84800 A41 1.41604 0.00027 0.00130 0.06014 0.06381 1.47986 A42 2.70764 -0.00096 -0.00193 -0.07296 -0.07552 2.63211 A43 1.86183 0.00022 0.00043 -0.02471 -0.02597 1.83586 A44 1.76460 -0.00060 0.00492 -0.06623 -0.06186 1.70274 A45 0.93304 0.00019 -0.00054 -0.03408 -0.03475 0.89829 A46 0.82967 0.00048 0.00158 0.00678 0.00802 0.83770 A47 1.58496 0.00012 0.00083 -0.01677 -0.01659 1.56838 A48 2.29847 -0.00005 0.00662 -0.07126 -0.06534 2.23314 A49 0.82392 0.00053 0.00046 -0.01047 -0.01064 0.81328 A50 1.56032 -0.00019 -0.00025 -0.02283 -0.02317 1.53715 A51 1.42548 -0.00030 0.00779 -0.04656 -0.03895 1.38653 A52 2.19193 0.00052 -0.00502 0.07503 0.06894 2.26087 A53 2.28250 0.00053 0.00168 -0.01538 -0.01520 2.26730 A54 1.57671 -0.00024 0.00335 -0.05351 -0.05019 1.52652 A55 1.40065 0.00014 -0.00454 0.09675 0.09240 1.49305 A56 1.87323 -0.00048 -0.00039 -0.01193 -0.01437 1.85887 A57 2.19406 -0.00020 0.00254 -0.04794 -0.04350 2.15056 A58 2.03889 0.00053 -0.00292 0.05016 0.04712 2.08602 A59 0.92766 0.00019 -0.00021 -0.03132 -0.03155 0.89610 A60 0.82340 0.00039 0.00148 0.00604 0.00701 0.83041 A61 1.54280 0.00012 -0.00071 0.01782 0.01786 1.56066 A62 2.31922 -0.00008 0.01149 -0.07183 -0.06065 2.25858 A63 1.87542 0.00011 -0.00027 0.01753 0.01733 1.89274 A64 1.80851 -0.00048 0.00958 -0.07396 -0.06477 1.74373 A65 0.82726 0.00053 0.00033 -0.00879 -0.00898 0.81828 A66 1.62997 -0.00028 -0.00030 0.01348 0.01438 1.64434 A67 1.41291 -0.00010 0.01183 -0.03628 -0.02465 1.38827 A68 2.14912 0.00062 -0.00388 0.05928 0.05484 2.20396 A69 2.29352 0.00046 0.00071 0.02639 0.02706 2.32058 A70 1.66901 -0.00061 0.00741 -0.07106 -0.06400 1.60501 A71 1.33239 0.00018 -0.00358 0.07325 0.06986 1.40225 A72 1.85424 0.00034 -0.00034 0.02304 0.02368 1.87792 A73 2.19197 -0.00027 -0.00002 -0.04983 -0.04987 2.14210 A74 2.04721 -0.00019 -0.00307 0.00369 -0.00053 2.04668 A75 1.88948 -0.00076 -0.00047 -0.00473 -0.00376 1.88571 A76 2.27412 -0.00051 -0.00023 0.00662 0.00542 2.27954 A77 2.11822 0.00131 0.00074 -0.00025 -0.00049 2.11773 A78 1.89378 -0.00014 0.00082 -0.00896 -0.00799 1.88580 A79 2.26785 0.00131 0.00039 -0.00311 -0.00317 2.26468 A80 2.12114 -0.00117 -0.00133 0.01330 0.01151 2.13264 A81 1.89611 0.00115 0.00055 0.00713 0.00665 1.90276 D1 -0.66588 -0.00101 0.00018 -0.08845 -0.08602 -0.75190 D2 3.00501 0.00029 -0.00430 -0.04429 -0.04738 2.95763 D3 2.69942 -0.00059 0.00103 -0.06976 -0.06719 2.63223 D4 0.08713 0.00071 -0.00346 -0.02559 -0.02855 0.05858 D5 -0.01302 -0.00011 -0.00070 -0.00888 -0.00970 -0.02272 D6 -0.84271 0.00062 -0.00330 0.00640 0.00177 -0.84094 D7 -1.17948 0.00046 -0.00367 0.00203 -0.00100 -1.18048 D8 -2.92089 0.00039 0.00096 0.01868 0.01851 -2.90237 D9 0.79806 -0.00075 0.00218 -0.02201 -0.01865 0.77941 D10 -0.03163 -0.00002 -0.00042 -0.00673 -0.00718 -0.03881 D11 -0.36840 -0.00019 -0.00079 -0.01110 -0.00995 -0.37835 D12 -2.10981 -0.00026 0.00384 0.00554 0.00956 -2.10025 D13 1.10093 -0.00032 0.00280 -0.01939 -0.01681 1.08411 D14 0.27123 0.00041 0.00020 -0.00411 -0.00534 0.26589 D15 -0.06553 0.00024 -0.00017 -0.00848 -0.00811 -0.07365 D16 -1.80695 0.00017 0.00446 0.00817 0.01140 -1.79555 D17 2.90536 -0.00050 -0.00186 -0.02502 -0.02609 2.87927 D18 2.07566 0.00023 -0.00446 -0.00975 -0.01462 2.06104 D19 1.73890 0.00007 -0.00484 -0.01412 -0.01739 1.72151 D20 -0.00251 0.00000 -0.00020 0.00253 0.00212 -0.00039 D21 -1.60500 0.00045 0.00051 0.00714 0.00730 -1.59770 D22 -2.69921 -0.00003 0.00047 0.00120 0.00271 -2.69649 D23 0.06086 -0.00001 0.00070 0.01369 0.01462 0.07549 D24 -1.87370 -0.00058 -0.00210 -0.01290 -0.01462 -1.88831 D25 2.51042 0.00025 0.00023 0.01347 0.01292 2.52334 D26 1.41621 -0.00024 0.00019 0.00754 0.00834 1.42454 D27 -2.10691 -0.00021 0.00042 0.02003 0.02025 -2.08666 D28 2.24172 -0.00078 -0.00238 -0.00656 -0.00899 2.23273 D29 2.85334 0.00111 -0.00245 0.11764 0.11359 2.96693 D30 -1.42535 0.00085 -0.00420 0.11783 0.12135 -1.30401 D31 0.66422 0.00147 0.00004 0.10252 0.10119 0.76541 D32 -0.79948 -0.00055 0.00106 0.06967 0.06856 -0.73092 D33 1.20501 -0.00081 -0.00069 0.06985 0.07632 1.28133 D34 -2.98860 -0.00019 0.00355 0.05455 0.05616 -2.93244 D35 0.91054 0.00045 0.00013 0.09420 0.09523 1.00576 D36 2.91503 0.00020 -0.00162 0.09439 0.10298 3.01801 D37 -1.27858 0.00082 0.00262 0.07908 0.08283 -1.19576 D38 1.85755 0.00072 0.00080 0.02220 0.02101 1.87856 D39 0.65696 0.00114 0.00117 0.09207 0.09072 0.74768 D40 -2.71767 0.00063 -0.00004 0.05908 0.05663 -2.66105 D41 -2.99684 0.00004 0.00693 0.02378 0.02978 -2.96706 D42 -0.08828 -0.00046 0.00572 -0.00921 -0.00431 -0.09260 D43 -0.58472 -0.00132 -0.00157 -0.07737 -0.07677 -0.66149 D44 -2.77678 -0.00098 -0.00030 -0.08721 -0.08507 -2.86185 D45 1.50627 -0.00055 0.00135 -0.08270 -0.08471 1.42156 D46 3.04790 0.00038 -0.00590 -0.01139 -0.01573 3.03216 D47 0.85584 0.00072 -0.00463 -0.02123 -0.02404 0.83181 D48 -1.14429 0.00115 -0.00298 -0.01672 -0.02368 -1.16797 D49 1.27860 -0.00123 -0.00433 -0.04635 -0.05121 1.22739 D50 -0.91345 -0.00089 -0.00306 -0.05619 -0.05951 -0.97296 D51 -2.91359 -0.00046 -0.00141 -0.05167 -0.05915 -2.97274 D52 1.60872 -0.00033 -0.00023 -0.00348 -0.00309 1.60563 D53 2.69248 0.00013 0.00019 0.00137 0.00040 2.69289 D54 0.06147 -0.00001 0.00071 0.01359 0.01446 0.07593 D55 2.05640 -0.00059 0.00393 -0.04942 -0.04312 2.01328 D56 -2.51254 -0.00009 0.00025 -0.02474 -0.02389 -2.53642 D57 -1.42878 0.00036 0.00067 -0.01988 -0.02040 -1.44917 D58 2.22339 0.00023 0.00120 -0.00767 -0.00633 2.21706 D59 -2.06486 -0.00035 0.00442 -0.07068 -0.06392 -2.12878 D60 0.97871 -0.00085 0.00114 -0.06237 -0.06028 0.91843 D61 -0.05380 -0.00001 0.00070 -0.01567 -0.01496 -0.06876 D62 2.12865 -0.00048 -0.00160 0.00498 0.00424 2.13290 D63 -2.12724 -0.00033 -0.00179 0.01516 0.01542 -2.11182 D64 0.72578 -0.00091 -0.00306 -0.06657 -0.07090 0.65488 D65 -2.23100 0.00047 0.00346 -0.03500 -0.03246 -2.26346 D66 -0.04854 0.00000 0.00116 -0.01435 -0.01326 -0.06180 D67 1.97875 0.00015 0.00097 -0.00417 -0.00208 1.97667 D68 -1.45142 -0.00044 -0.00029 -0.08590 -0.08840 -1.53982 D69 2.01936 0.00023 0.00390 -0.04967 -0.04751 1.97184 D70 -2.08137 -0.00024 0.00161 -0.02902 -0.02831 -2.10968 D71 -0.05408 -0.00009 0.00141 -0.01884 -0.01713 -0.07121 D72 2.79894 -0.00067 0.00015 -0.10057 -0.10345 2.69549 D73 -0.81555 0.00088 0.00362 0.04751 0.05240 -0.76315 D74 1.36691 0.00041 0.00132 0.06815 0.07160 1.43851 D75 -2.88899 0.00056 0.00113 0.07834 0.08278 -2.80621 D76 -0.03597 -0.00002 -0.00013 -0.00340 -0.00354 -0.03951 D77 -2.75846 0.00010 -0.00152 0.01321 0.01250 -2.74596 D78 -1.67109 0.00033 0.00058 0.04511 0.04653 -1.62456 D79 2.03346 -0.00028 -0.00083 0.00477 0.00498 2.03844 D80 0.18486 -0.00067 -0.00081 -0.01598 -0.01631 0.16855 D81 -1.85341 -0.00046 -0.00412 -0.00576 -0.00711 -1.86052 D82 -0.78432 0.00024 -0.00660 0.17841 0.16768 -0.61664 D83 0.30304 0.00047 -0.00450 0.21032 0.20171 0.50476 D84 -2.27559 -0.00014 -0.00591 0.16997 0.16017 -2.11542 D85 2.15899 -0.00053 -0.00589 0.14923 0.13888 2.29787 D86 0.12072 -0.00032 -0.00921 0.15944 0.14807 0.26879 D87 1.56436 0.00037 -0.00033 0.01769 0.01744 1.58180 D88 2.65173 0.00060 0.00177 0.04959 0.05147 2.70321 D89 0.07310 -0.00001 0.00036 0.00925 0.00993 0.08302 D90 -1.77551 -0.00040 0.00039 -0.01149 -0.01136 -1.78687 D91 2.46941 -0.00019 -0.00293 -0.00128 -0.00217 2.46724 D92 -1.52367 -0.00029 -0.00088 0.01185 0.01123 -1.51244 D93 -2.61755 -0.00065 -0.00329 -0.02389 -0.02752 -2.64507 D94 0.07253 -0.00001 0.00036 0.00891 0.00954 0.08207 D95 1.95071 -0.00045 -0.00041 0.00309 0.00206 1.95278 D96 -2.28818 0.00010 0.00049 0.04682 0.04763 -2.24055 D97 2.80485 0.00011 -0.00044 0.02201 0.02049 2.82535 D98 1.71097 -0.00025 -0.00285 -0.01373 -0.01826 1.69271 D99 -1.88214 0.00039 0.00080 0.01906 0.01881 -1.86333 D100 -0.00395 -0.00004 0.00003 0.01324 0.01133 0.00738 D101 2.04034 0.00051 0.00093 0.05697 0.05689 2.09723 D102 0.92361 -0.00009 -0.00053 -0.08303 -0.08081 0.84280 D103 -0.17027 -0.00045 -0.00294 -0.11877 -0.11957 -0.28984 D104 2.51981 0.00020 0.00071 -0.08597 -0.08250 2.43731 D105 -1.88519 -0.00024 -0.00006 -0.09179 -0.08998 -1.97517 D106 0.15910 0.00031 0.00084 -0.04806 -0.04441 0.11469 D107 -0.49904 -0.00066 -0.00239 -0.00696 -0.00981 -0.50885 D108 -0.07856 -0.00026 -0.00103 -0.00536 -0.00632 -0.08489 D109 0.42493 -0.00043 -0.00265 -0.03781 -0.04085 0.38408 D110 -0.12635 -0.00038 -0.00184 -0.00785 -0.00952 -0.13587 D111 1.84840 -0.00061 0.00958 -0.07137 -0.06189 1.78650 D112 -1.94359 -0.00082 0.00336 -0.09923 -0.09524 -2.03882 D113 -0.03085 -0.00004 -0.00042 -0.00664 -0.00712 -0.03797 D114 0.38963 0.00036 0.00094 -0.00504 -0.00363 0.38600 D115 0.89312 0.00019 -0.00068 -0.03749 -0.03815 0.85496 D116 0.34184 0.00024 0.00013 -0.00752 -0.00682 0.33501 D117 2.31659 0.00001 0.01155 -0.07105 -0.05920 2.25739 D118 -1.47540 -0.00020 0.00533 -0.09891 -0.09254 -1.56794 D119 -0.96360 -0.00022 0.00014 0.02765 0.02768 -0.93592 D120 -0.54312 0.00018 0.00150 0.02924 0.03117 -0.51195 D121 -0.03963 0.00001 -0.00011 -0.00321 -0.00335 -0.04298 D122 -0.59091 0.00006 0.00070 0.02676 0.02798 -0.56293 D123 1.38384 -0.00017 0.01212 -0.03677 -0.02440 1.35944 D124 -2.40814 -0.00038 0.00590 -0.06462 -0.05774 -2.46589 D125 -0.52703 -0.00039 -0.00252 -0.01462 -0.01757 -0.54461 D126 -0.10655 0.00001 -0.00116 -0.01302 -0.01408 -0.12064 D127 0.39693 -0.00016 -0.00278 -0.04547 -0.04861 0.34833 D128 -0.15434 -0.00011 -0.00197 -0.01551 -0.01728 -0.17162 D129 1.82041 -0.00034 0.00945 -0.07903 -0.06965 1.75075 D130 -1.97158 -0.00055 0.00323 -0.10689 -0.10300 -2.07458 D131 -2.37880 0.00013 -0.00797 0.08303 0.07465 -2.30415 D132 -1.95832 0.00053 -0.00661 0.08463 0.07814 -1.88018 D133 -1.45483 0.00036 -0.00822 0.05218 0.04362 -1.41122 D134 -2.00611 0.00040 -0.00741 0.08215 0.07495 -1.93117 D135 -0.03136 0.00018 0.00400 0.01862 0.02257 -0.00879 D136 2.45984 -0.00003 -0.00221 -0.00923 -0.01077 2.44906 D137 1.39560 0.00018 -0.00546 0.07724 0.07135 1.46695 D138 1.81608 0.00058 -0.00410 0.07884 0.07484 1.89092 D139 2.31956 0.00041 -0.00572 0.04639 0.04032 2.35989 D140 1.76829 0.00046 -0.00491 0.07636 0.07165 1.83994 D141 -2.54015 0.00023 0.00651 0.01283 0.01928 -2.52088 D142 -0.04895 0.00002 0.00029 -0.01502 -0.01407 -0.06302 D143 -1.81486 -0.00049 -0.00618 0.02919 0.02355 -1.79131 D144 1.26996 0.00042 -0.00525 0.06318 0.05853 1.32849 D145 -1.74085 -0.00030 -0.00876 0.05070 0.04005 -1.70080 D146 1.34396 0.00060 -0.00782 0.08468 0.07503 1.41899 D147 -1.38169 -0.00043 -0.00605 0.00786 0.00183 -1.37985 D148 1.70313 0.00047 -0.00512 0.04184 0.03681 1.73994 D149 -2.19450 -0.00099 -0.00698 0.01429 0.00724 -2.18725 D150 0.89032 -0.00008 -0.00604 0.04828 0.04222 0.93254 D151 0.13232 -0.00065 -0.00378 -0.02933 -0.03243 0.09990 D152 -3.06604 0.00025 -0.00284 0.00466 0.00255 -3.06349 D153 2.70574 -0.00097 -0.00382 -0.06247 -0.06592 2.63982 D154 -0.49262 -0.00006 -0.00289 -0.02849 -0.03095 -0.52357 D155 1.72494 0.00058 0.00156 0.00756 0.00867 1.73361 D156 -1.38554 0.00027 0.00504 -0.03911 -0.03441 -1.41995 D157 1.89495 0.00014 0.00044 -0.00737 -0.00752 1.88743 D158 -1.21554 -0.00016 0.00392 -0.05404 -0.05060 -1.26613 D159 1.50813 -0.00028 -0.00014 -0.00457 -0.00407 1.50406 D160 -1.60235 -0.00059 0.00334 -0.05124 -0.04714 -1.64950 D161 2.29731 0.00045 0.00145 -0.00173 -0.00030 2.29701 D162 -0.81317 0.00014 0.00493 -0.04840 -0.04338 -0.85655 D163 -0.07866 0.00009 -0.00327 -0.00473 -0.00792 -0.08658 D164 3.09404 -0.00021 0.00021 -0.05140 -0.05100 3.04304 D165 -2.63298 0.00034 0.00107 0.04465 0.04557 -2.58742 D166 0.53972 0.00003 0.00455 -0.00202 0.00249 0.54221 D167 -0.18296 0.00051 0.00159 0.02450 0.02596 -0.15700 D168 3.00934 -0.00024 0.00078 -0.00614 -0.00537 3.00397 D169 0.16397 -0.00041 0.00099 -0.01389 -0.01297 0.15100 D170 -3.00560 -0.00009 -0.00209 0.02779 0.02589 -2.97972 Item Value Threshold Converged? Maximum Force 0.003769 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.196016 0.001800 NO RMS Displacement 0.039684 0.001200 NO Predicted change in Energy=-1.327791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331930 -0.818769 -0.683687 2 6 0 -1.419772 0.035622 -1.360483 3 6 0 -1.376413 0.070019 1.336138 4 6 0 -2.315629 -0.786558 0.703710 5 6 0 -1.298604 1.435779 -0.807400 6 1 0 -0.460619 1.967831 -1.263741 7 1 0 -2.208858 1.962061 -1.118542 8 6 0 -1.218794 1.453547 0.731155 9 1 0 -0.305653 1.941776 1.077825 10 1 0 -2.047768 2.047361 1.133469 11 1 0 -1.223214 -0.000376 2.416076 12 1 0 -1.280728 -0.085233 -2.431610 13 6 0 0.431820 -1.016207 0.711371 14 6 0 0.438445 -0.943024 -0.705299 15 6 0 1.427569 -0.027970 1.188644 16 6 0 1.422757 0.091991 -1.095465 17 8 0 1.899576 0.694945 0.067703 18 8 0 1.823864 0.218510 2.314572 19 8 0 1.810883 0.413014 -2.190912 20 1 0 0.293919 -1.945771 1.259495 21 1 0 0.362984 -1.818695 -1.336918 22 1 0 -2.848446 -1.620552 -1.205452 23 1 0 -2.824650 -1.570637 1.259348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421292 0.000000 3 C 2.404714 2.697189 0.000000 4 C 1.387866 2.395711 1.419794 0.000000 5 C 2.483154 1.510305 2.542855 2.873425 0.000000 6 H 3.406378 2.159344 3.346602 3.859868 1.092495 7 H 2.817314 2.095795 3.209088 3.299531 1.096515 8 C 2.899013 2.534927 1.518223 2.494368 1.540726 9 H 3.850887 3.289381 2.171803 3.409365 2.189990 10 H 3.405512 3.265160 2.098017 2.878809 2.168468 11 H 3.392278 3.781842 1.093019 2.177993 3.529734 12 H 2.167564 1.086854 3.772159 3.375367 2.225276 13 C 3.102174 2.971080 2.199983 2.757041 3.363520 14 C 2.773244 2.199996 2.913320 3.097533 2.947281 15 C 4.273736 3.822229 2.809568 3.849954 3.682223 16 C 3.885450 2.855413 3.707901 4.240803 3.048697 17 O 4.556486 3.673213 3.568132 4.513015 3.397499 18 O 5.228397 4.905166 3.349800 4.554168 4.580203 19 O 4.577327 3.356959 4.766193 5.181304 3.553740 20 H 3.455601 3.704989 2.619025 2.909023 4.271190 21 H 2.947732 2.572405 3.706477 3.521993 3.692271 22 H 1.087144 2.192728 3.388892 2.150427 3.449872 23 H 2.140903 3.378944 2.189757 1.087482 3.954592 6 7 8 9 10 6 H 0.000000 7 H 1.754268 0.000000 8 C 2.195206 2.158748 0.000000 9 H 2.346832 2.906309 1.091959 0.000000 10 H 2.876106 2.259376 1.096207 1.746199 0.000000 11 H 4.242221 4.161271 2.225505 2.530769 2.553076 12 H 2.500314 2.603265 3.517778 4.168413 4.224464 13 C 3.688089 4.380849 2.970624 3.070475 3.963833 14 C 3.097298 3.952025 3.248600 3.472072 4.301713 15 C 3.682752 4.744147 3.067153 2.626068 4.048211 16 C 2.663494 4.084890 3.488291 3.336509 4.564665 17 O 2.993911 4.460044 3.277176 2.727263 4.306555 18 O 4.591656 5.575759 3.645586 3.005666 4.441761 19 O 2.904621 4.439352 4.335912 4.183477 5.348999 20 H 4.717237 5.214413 3.758033 3.937703 4.630819 21 H 3.875752 4.577791 4.181689 4.518760 5.182753 22 H 4.310639 3.640294 3.981997 4.936530 4.423260 23 H 4.947260 4.302733 3.464600 4.326123 3.702607 11 12 13 14 15 11 H 0.000000 12 H 4.848770 0.000000 13 C 2.584003 3.698359 0.000000 14 C 3.659602 2.582926 1.418575 0.000000 15 C 2.921302 4.521546 1.481863 2.324373 0.000000 16 C 4.397797 3.020848 2.339811 1.480661 2.287261 17 O 3.968645 4.119414 2.344495 2.327097 1.414886 18 O 3.056616 5.679524 2.456129 3.519684 1.218818 19 O 5.531816 3.140739 3.516780 2.435051 3.429693 20 H 2.724690 4.423276 1.087909 2.210612 2.228932 21 H 4.461757 2.627742 2.200957 1.082329 3.273912 22 H 4.287402 2.513644 3.847023 3.393058 5.152893 23 H 2.523556 4.267703 3.348473 3.860250 4.523957 16 17 18 19 20 16 C 0.000000 17 O 1.394227 0.000000 18 O 3.435876 2.298073 0.000000 19 O 1.205696 2.277871 4.509699 0.000000 20 H 3.312489 3.312383 2.852723 4.446387 0.000000 21 H 2.198212 3.263811 4.429193 2.793966 2.600438 22 H 4.603051 5.433798 6.132145 5.178404 4.007018 23 H 5.133220 5.373192 5.091486 6.109611 3.141051 21 22 23 21 H 0.000000 22 H 3.220221 0.000000 23 H 4.118633 2.465420 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373021 0.510592 -0.761943 2 6 0 -1.441457 1.290006 -0.023856 3 6 0 -1.229281 -1.392416 0.161674 4 6 0 -2.268721 -0.868940 -0.651562 5 6 0 -1.179246 0.832714 1.391471 6 1 0 -0.332641 1.368220 1.827407 7 1 0 -2.063862 1.123541 1.970451 8 6 0 -1.003527 -0.694716 1.491054 9 1 0 -0.035949 -0.957801 1.923434 10 1 0 -1.758053 -1.105982 2.171657 11 1 0 -1.015598 -2.464151 0.141304 12 1 0 -1.378459 2.357745 -0.216774 13 6 0 0.448207 -0.734245 -1.100376 14 6 0 0.373007 0.682307 -1.109400 15 6 0 1.544440 -1.091721 -0.169570 16 6 0 1.407929 1.191435 -0.180916 17 8 0 2.000495 0.097010 0.447550 18 8 0 2.027206 -2.175757 0.108495 19 8 0 1.751225 2.325035 0.044479 20 1 0 0.273424 -1.345983 -1.982857 21 1 0 0.191706 1.253018 -2.010984 22 1 0 -2.980781 0.951290 -1.548261 23 1 0 -2.801185 -1.500287 -1.359022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953695 0.8609061 0.6632001 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4406174997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677628466 A.U. after 14 cycles Convg = 0.6212D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005768800 0.002453186 0.002685148 2 6 0.005066029 -0.015344159 0.002755958 3 6 0.004137349 -0.010581261 0.001782355 4 6 0.002096134 -0.002641396 -0.001743885 5 6 0.001405711 0.001391519 -0.006224141 6 1 0.000942588 0.000181735 -0.000360803 7 1 0.000763703 0.001365129 -0.002060545 8 6 0.003747052 -0.002228158 0.007482949 9 1 0.001351757 -0.000607005 0.001395960 10 1 0.000247903 0.001071278 0.000516145 11 1 -0.001948704 0.000474485 -0.003691557 12 1 -0.000991800 0.001697968 -0.000450803 13 6 -0.009056990 0.012511035 0.004305042 14 6 -0.011542599 0.004823869 -0.008948586 15 6 0.010998269 0.005708497 0.020996899 16 6 0.003388011 -0.004121473 -0.004389476 17 8 -0.001133403 -0.000874128 0.007719974 18 8 -0.009472233 -0.004690766 -0.027486326 19 8 -0.002219398 0.001562121 0.005617283 20 1 -0.001241733 0.005629322 0.001085002 21 1 -0.002805517 0.001087858 -0.002082865 22 1 0.000213482 0.000265927 -0.000779181 23 1 0.000285589 0.000864418 0.001875453 ------------------------------------------------------------------- Cartesian Forces: Max 0.027486326 RMS 0.006337256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029422084 RMS 0.002104992 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 19 18 DE= 2.69D-03 DEPred=-1.33D-03 R=-2.03D+00 Trust test=-2.03D+00 RLast= 8.94D-01 DXMaxT set to 8.16D-01 ITU= -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.74896. Iteration 1 RMS(Cart)= 0.02934273 RMS(Int)= 0.00162467 Iteration 2 RMS(Cart)= 0.00096524 RMS(Int)= 0.00031728 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00031721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031721 Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00001010 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001131 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68585 -0.00154 -0.02032 0.00000 -0.02006 2.66579 R2 2.62269 0.00115 -0.00695 0.00000 -0.00686 2.61583 R3 5.24067 -0.00264 -0.02571 0.00000 -0.02532 5.21535 R4 5.57041 -0.00136 -0.10861 0.00000 -0.10895 5.46145 R5 2.05441 0.00008 0.00080 0.00000 0.00080 2.05521 R6 2.85406 0.00362 0.01058 0.00000 0.01033 2.86440 R7 2.05386 0.00048 -0.00040 0.00000 -0.00053 2.05332 R8 4.15739 -0.00384 0.00002 0.00000 0.00002 4.15741 R9 4.86114 -0.00320 -0.10444 0.00000 -0.10452 4.75662 R10 2.68302 -0.00037 -0.02209 0.00000 -0.02199 2.66104 R11 2.86903 0.00125 0.00354 0.00000 0.00334 2.87237 R12 2.06551 -0.00279 -0.00868 0.00000 -0.00893 2.05658 R13 4.15737 -0.00291 0.00004 0.00000 0.00006 4.15742 R14 4.94924 -0.00379 -0.12855 0.00000 -0.12842 4.82082 R15 5.21005 -0.00199 -0.04232 0.00000 -0.04215 5.16790 R16 5.49726 -0.00205 -0.14673 0.00000 -0.14716 5.35010 R17 2.05504 0.00020 0.00025 0.00000 0.00025 2.05530 R18 2.06452 0.00096 0.00122 0.00000 0.00122 2.06574 R19 2.07211 0.00061 0.00162 0.00000 0.00162 2.07373 R20 2.91155 0.00707 0.03006 0.00000 0.02945 2.94100 R21 5.56955 -0.00297 -0.12082 0.00000 -0.12078 5.44877 R22 2.06350 0.00130 0.00164 0.00000 0.00164 2.06515 R23 2.07153 0.00058 0.00192 0.00000 0.00192 2.07345 R24 5.61367 -0.00435 -0.13383 0.00000 -0.13404 5.47963 R25 4.88306 -0.00169 0.04702 0.00000 0.04724 4.93030 R26 4.88102 -0.00127 0.05457 0.00000 0.05454 4.93557 R27 2.68072 0.00332 0.00003 0.00000 0.00021 2.68093 R28 2.80031 -0.00158 0.00175 0.00000 0.00159 2.80190 R29 2.05585 -0.00054 -0.00835 0.00000 -0.00847 2.04738 R30 2.79804 -0.00039 0.00806 0.00000 0.00804 2.80608 R31 2.04530 0.00228 -0.00506 0.00000 -0.00515 2.04015 R32 2.67375 -0.00605 -0.02867 0.00000 -0.02846 2.64529 R33 2.30323 -0.02942 -0.02233 0.00000 -0.02233 2.28091 R34 2.63471 0.00303 0.01939 0.00000 0.01969 2.65440 R35 2.27844 -0.00540 -0.00954 0.00000 -0.00954 2.26890 A1 2.04264 0.00125 0.01601 0.00000 0.01621 2.05885 A2 2.11733 -0.00117 -0.01267 0.00000 -0.01276 2.10457 A3 1.56789 0.00067 0.00771 0.00000 0.00778 1.57567 A4 1.79124 0.00091 0.01993 0.00000 0.01987 1.81111 A5 2.09726 -0.00011 -0.00041 0.00000 -0.00051 2.09675 A6 2.02399 0.00020 0.00042 0.00000 0.00048 2.02446 A7 1.64870 -0.00035 -0.00484 0.00000 -0.00491 1.64379 A8 2.02017 -0.00006 0.03655 0.00000 0.03675 2.05692 A9 2.07665 0.00173 0.00070 0.00000 0.00094 2.07759 A10 2.04174 -0.00211 -0.01896 0.00000 -0.01915 2.02259 A11 2.22600 -0.00034 -0.05324 0.00000 -0.05321 2.17279 A12 1.41032 0.00081 0.02010 0.00000 0.02014 1.43046 A13 2.02747 0.00045 0.03994 0.00000 0.04021 2.06768 A14 2.08745 0.00086 -0.00311 0.00000 -0.00287 2.08458 A15 2.02400 -0.00153 -0.01181 0.00000 -0.01190 2.01211 A16 2.24403 -0.00111 -0.05268 0.00000 -0.05273 2.19129 A17 1.46053 0.00125 0.01278 0.00000 0.01293 1.47346 A18 2.05676 0.00046 0.00593 0.00000 0.00615 2.06291 A19 1.58335 -0.00025 -0.00601 0.00000 -0.00604 1.57731 A20 1.76428 -0.00021 0.01293 0.00000 0.01276 1.77704 A21 2.08121 0.00060 0.01385 0.00000 0.01387 2.09508 A22 2.11418 -0.00110 -0.01454 0.00000 -0.01471 2.09947 A23 1.98774 0.00051 0.01006 0.00000 0.01013 1.99787 A24 1.60576 0.00048 0.00213 0.00000 0.00204 1.60780 A25 1.93913 0.00049 -0.00803 0.00000 -0.00849 1.93063 A26 1.84881 0.00048 0.01884 0.00000 0.01818 1.86698 A27 1.96117 -0.00120 -0.00188 0.00000 -0.00128 1.95990 A28 1.85925 -0.00038 -0.01036 0.00000 -0.01132 1.84794 A29 1.95171 0.00043 -0.00121 0.00000 -0.00122 1.95049 A30 1.52625 0.00000 -0.06102 0.00000 -0.06149 1.46476 A31 1.89739 0.00023 0.00342 0.00000 0.00488 1.90228 A32 2.66046 0.00032 0.05152 0.00000 0.05213 2.71259 A33 1.51495 -0.00039 0.00565 0.00000 0.00581 1.52076 A34 1.96279 -0.00053 -0.00174 0.00000 -0.00149 1.96130 A35 1.94739 0.00006 -0.01169 0.00000 -0.01203 1.93536 A36 1.84303 0.00021 0.02231 0.00000 0.02210 1.86513 A37 1.94497 0.00051 0.00326 0.00000 0.00338 1.94835 A38 1.91088 -0.00011 -0.00601 0.00000 -0.00517 1.90570 A39 1.58334 -0.00028 -0.01176 0.00000 -0.01170 1.57164 A40 1.84800 -0.00014 -0.00537 0.00000 -0.00607 1.84193 A41 1.47986 -0.00036 -0.04779 0.00000 -0.04827 1.43158 A42 2.63211 0.00058 0.05656 0.00000 0.05680 2.68892 A43 1.83586 0.00073 0.01945 0.00000 0.01978 1.85564 A44 1.70274 0.00025 0.04633 0.00000 0.04644 1.74919 A45 0.89829 0.00089 0.02603 0.00000 0.02606 0.92436 A46 0.83770 -0.00002 -0.00601 0.00000 -0.00595 0.83174 A47 1.56838 0.00000 0.01242 0.00000 0.01255 1.58093 A48 2.23314 0.00028 0.04893 0.00000 0.04908 2.28222 A49 0.81328 -0.00006 0.00797 0.00000 0.00809 0.82137 A50 1.53715 0.00078 0.01736 0.00000 0.01738 1.55452 A51 1.38653 -0.00078 0.02917 0.00000 0.02920 1.41574 A52 2.26087 0.00031 -0.05163 0.00000 -0.05144 2.20943 A53 2.26730 0.00019 0.01138 0.00000 0.01167 2.27897 A54 1.52652 0.00033 0.03759 0.00000 0.03761 1.56413 A55 1.49305 -0.00005 -0.06920 0.00000 -0.06925 1.42380 A56 1.85887 0.00012 0.01076 0.00000 0.01115 1.87002 A57 2.15056 -0.00037 0.03258 0.00000 0.03223 2.18279 A58 2.08602 0.00000 -0.03529 0.00000 -0.03529 2.05073 A59 0.89610 0.00086 0.02363 0.00000 0.02365 0.91975 A60 0.83041 0.00059 -0.00525 0.00000 -0.00515 0.82525 A61 1.56066 -0.00040 -0.01338 0.00000 -0.01352 1.54714 A62 2.25858 0.00059 0.04542 0.00000 0.04549 2.30407 A63 1.89274 0.00002 -0.01298 0.00000 -0.01300 1.87975 A64 1.74373 0.00107 0.04851 0.00000 0.04860 1.79233 A65 0.81828 0.00062 0.00673 0.00000 0.00682 0.82510 A66 1.64434 -0.00009 -0.01077 0.00000 -0.01099 1.63336 A67 1.38827 -0.00066 0.01846 0.00000 0.01849 1.40676 A68 2.20396 0.00045 -0.04107 0.00000 -0.04097 2.16299 A69 2.32058 0.00022 -0.02027 0.00000 -0.02027 2.30031 A70 1.60501 0.00100 0.04793 0.00000 0.04802 1.65303 A71 1.40225 -0.00030 -0.05232 0.00000 -0.05237 1.34988 A72 1.87792 -0.00150 -0.01774 0.00000 -0.01791 1.86001 A73 2.14210 0.00023 0.03735 0.00000 0.03737 2.17947 A74 2.04668 0.00103 0.00040 0.00000 0.00060 2.04728 A75 1.88571 0.00113 0.00282 0.00000 0.00254 1.88826 A76 2.27954 0.00066 -0.00406 0.00000 -0.00387 2.27567 A77 2.11773 -0.00179 0.00037 0.00000 0.00055 2.11828 A78 1.88580 -0.00082 0.00598 0.00000 0.00594 1.89174 A79 2.26468 0.00277 0.00237 0.00000 0.00247 2.26715 A80 2.13264 -0.00194 -0.00862 0.00000 -0.00852 2.12412 A81 1.90276 0.00100 -0.00498 0.00000 -0.00479 1.89797 D1 -0.75190 -0.00013 0.06442 0.00000 0.06403 -0.68787 D2 2.95763 0.00135 0.03549 0.00000 0.03527 2.99290 D3 2.63223 0.00001 0.05032 0.00000 0.05005 2.68229 D4 0.05858 0.00150 0.02138 0.00000 0.02129 0.07987 D5 -0.02272 0.00012 0.00727 0.00000 0.00730 -0.01542 D6 -0.84094 0.00109 -0.00133 0.00000 -0.00108 -0.84202 D7 -1.18048 0.00107 0.00075 0.00000 0.00063 -1.17984 D8 -2.90237 0.00045 -0.01387 0.00000 -0.01366 -2.91603 D9 0.77941 -0.00084 0.01397 0.00000 0.01376 0.79317 D10 -0.03881 0.00013 0.00538 0.00000 0.00538 -0.03343 D11 -0.37835 0.00011 0.00745 0.00000 0.00710 -0.37125 D12 -2.10025 -0.00050 -0.00716 0.00000 -0.00720 -2.10744 D13 1.08411 -0.00031 0.01259 0.00000 0.01264 1.09675 D14 0.26589 0.00065 0.00400 0.00000 0.00426 0.27015 D15 -0.07365 0.00063 0.00608 0.00000 0.00597 -0.06767 D16 -1.79555 0.00002 -0.00854 0.00000 -0.00832 -1.80386 D17 2.87927 -0.00018 0.01954 0.00000 0.01940 2.89867 D18 2.06104 0.00079 0.01095 0.00000 0.01103 2.07207 D19 1.72151 0.00076 0.01302 0.00000 0.01274 1.73425 D20 -0.00039 0.00015 -0.00159 0.00000 -0.00155 -0.00194 D21 -1.59770 -0.00051 -0.00546 0.00000 -0.00540 -1.60310 D22 -2.69649 -0.00060 -0.00203 0.00000 -0.00223 -2.69872 D23 0.07549 -0.00037 -0.01095 0.00000 -0.01100 0.06449 D24 -1.88831 0.00179 0.01095 0.00000 0.01090 -1.87741 D25 2.52334 -0.00084 -0.00968 0.00000 -0.00954 2.51380 D26 1.42454 -0.00094 -0.00624 0.00000 -0.00637 1.41818 D27 -2.08666 -0.00071 -0.01517 0.00000 -0.01514 -2.10179 D28 2.23273 0.00146 0.00673 0.00000 0.00676 2.23949 D29 2.96693 -0.00044 -0.08508 0.00000 -0.08480 2.88213 D30 -1.30401 -0.00037 -0.09088 0.00000 -0.09231 -1.39632 D31 0.76541 -0.00045 -0.07579 0.00000 -0.07555 0.68986 D32 -0.73092 -0.00062 -0.05135 0.00000 -0.05094 -0.78186 D33 1.28133 -0.00056 -0.05716 0.00000 -0.05845 1.22288 D34 -2.93244 -0.00064 -0.04206 0.00000 -0.04169 -2.97413 D35 1.00576 -0.00151 -0.07132 0.00000 -0.07154 0.93422 D36 3.01801 -0.00145 -0.07713 0.00000 -0.07905 2.93896 D37 -1.19576 -0.00153 -0.06203 0.00000 -0.06229 -1.25805 D38 1.87856 -0.00081 -0.01574 0.00000 -0.01536 1.86320 D39 0.74768 0.00011 -0.06794 0.00000 -0.06751 0.68017 D40 -2.66105 0.00004 -0.04241 0.00000 -0.04199 -2.70303 D41 -2.96706 -0.00079 -0.02230 0.00000 -0.02213 -2.98919 D42 -0.09260 -0.00086 0.00323 0.00000 0.00340 -0.08920 D43 -0.66149 0.00073 0.05750 0.00000 0.05712 -0.60437 D44 -2.86185 0.00042 0.06371 0.00000 0.06329 -2.79856 D45 1.42156 0.00044 0.06345 0.00000 0.06408 1.48564 D46 3.03216 0.00083 0.01178 0.00000 0.01149 3.04365 D47 0.83181 0.00052 0.01800 0.00000 0.01765 0.84946 D48 -1.16797 0.00054 0.01773 0.00000 0.01844 -1.14953 D49 1.22739 0.00120 0.03835 0.00000 0.03850 1.26589 D50 -0.97296 0.00089 0.04457 0.00000 0.04466 -0.92830 D51 -2.97274 0.00091 0.04430 0.00000 0.04546 -2.92728 D52 1.60563 0.00064 0.00231 0.00000 0.00219 1.60783 D53 2.69289 0.00004 -0.00030 0.00000 -0.00009 2.69280 D54 0.07593 -0.00039 -0.01083 0.00000 -0.01086 0.06507 D55 2.01328 -0.00014 0.03230 0.00000 0.03185 2.04513 D56 -2.53642 0.00134 0.01789 0.00000 0.01778 -2.51864 D57 -1.44917 0.00074 0.01528 0.00000 0.01550 -1.43367 D58 2.21706 0.00031 0.00474 0.00000 0.00472 2.22178 D59 -2.12878 0.00055 0.04788 0.00000 0.04744 -2.08134 D60 0.91843 0.00071 0.04515 0.00000 0.04497 0.96340 D61 -0.06876 -0.00022 0.01120 0.00000 0.01119 -0.05757 D62 2.13290 -0.00016 -0.00318 0.00000 -0.00336 2.12954 D63 -2.11182 -0.00009 -0.01155 0.00000 -0.01200 -2.12382 D64 0.65488 0.00035 0.05310 0.00000 0.05336 0.70824 D65 -2.26346 -0.00027 0.02431 0.00000 0.02449 -2.23897 D66 -0.06180 -0.00020 0.00993 0.00000 0.00993 -0.05187 D67 1.97667 -0.00013 0.00156 0.00000 0.00129 1.97796 D68 -1.53982 0.00030 0.06621 0.00000 0.06665 -1.47316 D69 1.97184 -0.00019 0.03559 0.00000 0.03604 2.00789 D70 -2.10968 -0.00013 0.02120 0.00000 0.02149 -2.08819 D71 -0.07121 -0.00006 0.01283 0.00000 0.01285 -0.05836 D72 2.69549 0.00037 0.07748 0.00000 0.07821 2.77370 D73 -0.76315 -0.00046 -0.03924 0.00000 -0.03951 -0.80266 D74 1.43851 -0.00040 -0.05363 0.00000 -0.05407 1.38444 D75 -2.80621 -0.00033 -0.06200 0.00000 -0.06271 -2.86892 D76 -0.03951 0.00011 0.00265 0.00000 0.00265 -0.03685 D77 -2.74596 -0.00028 -0.00936 0.00000 -0.00950 -2.75546 D78 -1.62456 -0.00026 -0.03485 0.00000 -0.03501 -1.65957 D79 2.03844 0.00006 -0.00373 0.00000 -0.00392 2.03453 D80 0.16855 0.00158 0.01222 0.00000 0.01214 0.18069 D81 -1.86052 0.00070 0.00533 0.00000 0.00482 -1.85570 D82 -0.61664 -0.00084 -0.12559 0.00000 -0.12487 -0.74151 D83 0.50476 -0.00082 -0.15108 0.00000 -0.15038 0.35438 D84 -2.11542 -0.00050 -0.11996 0.00000 -0.11928 -2.23471 D85 2.29787 0.00103 -0.10401 0.00000 -0.10323 2.19464 D86 0.26879 0.00015 -0.11090 0.00000 -0.11055 0.15825 D87 1.58180 -0.00074 -0.01306 0.00000 -0.01308 1.56873 D88 2.70321 -0.00072 -0.03855 0.00000 -0.03859 2.66462 D89 0.08302 -0.00040 -0.00744 0.00000 -0.00749 0.07553 D90 -1.78687 0.00113 0.00851 0.00000 0.00856 -1.77831 D91 2.46724 0.00025 0.00162 0.00000 0.00124 2.46849 D92 -1.51244 0.00029 -0.00841 0.00000 -0.00847 -1.52091 D93 -2.64507 0.00090 0.02061 0.00000 0.02069 -2.62438 D94 0.08207 -0.00038 -0.00715 0.00000 -0.00720 0.07487 D95 1.95278 -0.00034 -0.00154 0.00000 -0.00143 1.95135 D96 -2.24055 -0.00091 -0.03567 0.00000 -0.03574 -2.27629 D97 2.82535 -0.00026 -0.01535 0.00000 -0.01517 2.81018 D98 1.69271 0.00035 0.01368 0.00000 0.01399 1.70671 D99 -1.86333 -0.00093 -0.01409 0.00000 -0.01390 -1.87723 D100 0.00738 -0.00089 -0.00848 0.00000 -0.00813 -0.00075 D101 2.09723 -0.00147 -0.04261 0.00000 -0.04244 2.05480 D102 0.84280 0.00033 0.06052 0.00000 0.06005 0.90284 D103 -0.28984 0.00094 0.08955 0.00000 0.08920 -0.20063 D104 2.43731 -0.00034 0.06179 0.00000 0.06131 2.49862 D105 -1.97517 -0.00030 0.06739 0.00000 0.06708 -1.90809 D106 0.11469 -0.00088 0.03326 0.00000 0.03277 0.14746 D107 -0.50885 0.00041 0.00735 0.00000 0.00743 -0.50142 D108 -0.08489 -0.00007 0.00474 0.00000 0.00472 -0.08017 D109 0.38408 0.00124 0.03059 0.00000 0.03067 0.41475 D110 -0.13587 0.00047 0.00713 0.00000 0.00709 -0.12878 D111 1.78650 0.00048 0.04636 0.00000 0.04638 1.83288 D112 -2.03882 0.00048 0.07133 0.00000 0.07122 -1.96761 D113 -0.03797 0.00016 0.00533 0.00000 0.00534 -0.03263 D114 0.38600 -0.00033 0.00272 0.00000 0.00263 0.38863 D115 0.85496 0.00098 0.02858 0.00000 0.02858 0.88355 D116 0.33501 0.00021 0.00511 0.00000 0.00500 0.34001 D117 2.25739 0.00023 0.04434 0.00000 0.04429 2.30168 D118 -1.56794 0.00022 0.06931 0.00000 0.06913 -1.49881 D119 -0.93592 -0.00076 -0.02073 0.00000 -0.02072 -0.95664 D120 -0.51195 -0.00124 -0.02334 0.00000 -0.02344 -0.53539 D121 -0.04298 0.00007 0.00251 0.00000 0.00252 -0.04047 D122 -0.56293 -0.00070 -0.02095 0.00000 -0.02107 -0.58400 D123 1.35944 -0.00068 0.01827 0.00000 0.01822 1.37766 D124 -2.46589 -0.00069 0.04325 0.00000 0.04306 -2.42283 D125 -0.54461 0.00049 0.01316 0.00000 0.01324 -0.53136 D126 -0.12064 0.00000 0.01055 0.00000 0.01053 -0.11011 D127 0.34833 0.00132 0.03640 0.00000 0.03648 0.38481 D128 -0.17162 0.00055 0.01294 0.00000 0.01290 -0.15872 D129 1.75075 0.00056 0.05217 0.00000 0.05219 1.80294 D130 -2.07458 0.00056 0.07714 0.00000 0.07703 -1.99755 D131 -2.30415 -0.00017 -0.05591 0.00000 -0.05584 -2.36000 D132 -1.88018 -0.00066 -0.05852 0.00000 -0.05856 -1.93874 D133 -1.41122 0.00066 -0.03267 0.00000 -0.03260 -1.44382 D134 -1.93117 -0.00011 -0.05613 0.00000 -0.05619 -1.98735 D135 -0.00879 -0.00010 -0.01690 0.00000 -0.01690 -0.02569 D136 2.44906 -0.00010 0.00807 0.00000 0.00794 2.45700 D137 1.46695 0.00016 -0.05344 0.00000 -0.05337 1.41358 D138 1.89092 -0.00033 -0.05605 0.00000 -0.05608 1.83484 D139 2.35989 0.00098 -0.03020 0.00000 -0.03013 2.32976 D140 1.83994 0.00022 -0.05366 0.00000 -0.05371 1.78623 D141 -2.52088 0.00023 -0.01444 0.00000 -0.01442 -2.53530 D142 -0.06302 0.00023 0.01054 0.00000 0.01042 -0.05260 D143 -1.79131 -0.00045 -0.01764 0.00000 -0.01774 -1.80905 D144 1.32849 -0.00074 -0.04384 0.00000 -0.04395 1.28454 D145 -1.70080 0.00021 -0.03000 0.00000 -0.02964 -1.73044 D146 1.41899 -0.00008 -0.05619 0.00000 -0.05585 1.36314 D147 -1.37985 -0.00011 -0.00137 0.00000 -0.00138 -1.38123 D148 1.73994 -0.00040 -0.02757 0.00000 -0.02759 1.71235 D149 -2.18725 0.00011 -0.00543 0.00000 -0.00541 -2.19266 D150 0.93254 -0.00018 -0.03162 0.00000 -0.03162 0.90092 D151 0.09990 0.00045 0.02429 0.00000 0.02416 0.12406 D152 -3.06349 0.00016 -0.00191 0.00000 -0.00205 -3.06554 D153 2.63982 -0.00003 0.04937 0.00000 0.04931 2.68913 D154 -0.52357 -0.00031 0.02318 0.00000 0.02310 -0.50047 D155 1.73361 -0.00155 -0.00650 0.00000 -0.00643 1.72718 D156 -1.41995 -0.00080 0.02577 0.00000 0.02581 -1.39414 D157 1.88743 0.00007 0.00563 0.00000 0.00573 1.89316 D158 -1.26613 0.00082 0.03790 0.00000 0.03798 -1.22816 D159 1.50406 0.00006 0.00305 0.00000 0.00294 1.50700 D160 -1.64950 0.00081 0.03531 0.00000 0.03518 -1.61432 D161 2.29701 0.00026 0.00023 0.00000 0.00022 2.29723 D162 -0.85655 0.00101 0.03249 0.00000 0.03246 -0.82410 D163 -0.08658 0.00009 0.00593 0.00000 0.00593 -0.08065 D164 3.04304 0.00084 0.03819 0.00000 0.03817 3.08121 D165 -2.58742 0.00038 -0.03413 0.00000 -0.03409 -2.62151 D166 0.54221 0.00113 -0.00186 0.00000 -0.00185 0.54036 D167 -0.15700 -0.00051 -0.01944 0.00000 -0.01942 -0.17642 D168 3.00397 -0.00028 0.00402 0.00000 0.00403 3.00800 D169 0.15100 0.00036 0.00971 0.00000 0.00972 0.16072 D170 -2.97972 -0.00036 -0.01939 0.00000 -0.01944 -2.99915 Item Value Threshold Converged? Maximum Force 0.029422 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.146246 0.001800 NO RMS Displacement 0.029820 0.001200 NO Predicted change in Energy=-3.651597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332230 -0.853902 -0.673947 2 6 0 -1.461862 0.014582 -1.365470 3 6 0 -1.418855 0.057528 1.344972 4 6 0 -2.315377 -0.823253 0.709847 5 6 0 -1.274852 1.414869 -0.816116 6 1 0 -0.401066 1.891963 -1.267598 7 1 0 -2.140891 2.004964 -1.141678 8 6 0 -1.204013 1.434612 0.738457 9 1 0 -0.269128 1.875239 1.093578 10 1 0 -2.000236 2.081547 1.127565 11 1 0 -1.284673 -0.001529 2.423348 12 1 0 -1.357355 -0.090581 -2.441880 13 6 0 0.415366 -0.970419 0.697658 14 6 0 0.426645 -0.910947 -0.719735 15 6 0 1.438586 -0.013615 1.183412 16 6 0 1.435826 0.112512 -1.092645 17 8 0 1.918656 0.708143 0.084269 18 8 0 1.823642 0.217761 2.303704 19 8 0 1.820236 0.455696 -2.177085 20 1 0 0.252913 -1.868381 1.281689 21 1 0 0.320283 -1.762957 -1.374189 22 1 0 -2.834477 -1.665061 -1.196035 23 1 0 -2.806402 -1.610109 1.277881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410677 0.000000 3 C 2.396037 2.711124 0.000000 4 C 1.384236 2.395287 1.408159 0.000000 5 C 2.507107 1.515773 2.556055 2.901801 0.000000 6 H 3.409046 2.158570 3.350607 3.866171 1.093141 7 H 2.903188 2.114896 3.239950 3.384879 1.097372 8 C 2.916343 2.551369 1.519993 2.516725 1.556312 9 H 3.850811 3.306294 2.165443 3.408262 2.206888 10 H 3.460134 3.282898 2.117055 2.951553 2.179114 11 H 3.378927 3.792993 1.088295 2.161866 3.535592 12 H 2.158385 1.086572 3.790247 3.374611 2.217272 13 C 3.073135 2.958160 2.200013 2.734733 3.292105 14 C 2.759844 2.200008 2.933740 3.093555 2.883367 15 C 4.286597 3.861372 2.862888 3.869369 3.660796 16 C 3.912481 2.912150 3.754225 4.265695 3.019997 17 O 4.591831 3.743083 3.626520 4.545719 3.392441 18 O 5.223613 4.929366 3.385059 4.555828 4.557084 19 O 4.606239 3.409613 4.801576 5.203209 3.514516 20 H 3.396563 3.673344 2.551066 2.831150 4.185043 21 H 2.890077 2.517094 3.705753 3.488976 3.599233 22 H 1.087570 2.175772 3.380536 2.147206 3.473146 23 H 2.146234 3.381526 2.170438 1.087617 3.985093 6 7 8 9 10 6 H 0.000000 7 H 1.748032 0.000000 8 C 2.208653 2.176683 0.000000 9 H 2.364918 2.918338 1.092828 0.000000 10 H 2.886190 2.274888 1.097224 1.743690 0.000000 11 H 4.241363 4.179538 2.215370 2.514335 2.555443 12 H 2.494777 2.587617 3.530478 4.189052 4.227573 13 C 3.566796 4.332496 2.899695 2.953482 3.915923 14 C 2.973477 3.908045 3.207338 3.396327 4.272855 15 C 3.608739 4.721585 3.046092 2.547965 4.027197 16 C 2.563441 4.046812 3.474138 3.285369 4.540149 17 O 2.934295 4.434480 3.272122 2.677165 4.281637 18 O 4.528408 5.548178 3.619036 2.931096 4.413507 19 O 2.797180 4.377537 4.313322 4.132527 5.306610 20 H 4.589852 5.158082 3.650684 3.784521 4.549985 21 H 3.726949 4.506514 4.124463 4.435510 5.140408 22 H 4.310340 3.735385 4.001081 4.935289 4.486887 23 H 4.952738 4.400674 3.482665 4.315018 3.781643 11 12 13 14 15 11 H 0.000000 12 H 4.866586 0.000000 13 C 2.609001 3.711248 0.000000 14 C 3.692509 2.611789 1.418686 0.000000 15 C 2.992278 4.578860 1.482703 2.334780 0.000000 16 C 4.447058 3.108624 2.327931 1.484916 2.279551 17 O 4.029422 4.213270 2.335316 2.343923 1.399828 18 O 3.118337 5.721397 2.444257 3.516641 1.207003 19 O 5.568976 3.235061 3.503086 2.435913 3.414506 20 H 2.674451 4.429278 1.083429 2.225436 2.203550 21 H 4.483280 2.598322 2.220295 1.079603 3.294256 22 H 4.274244 2.492590 3.824929 3.380897 5.162181 23 H 2.493046 4.271455 3.335514 3.864181 4.536258 16 17 18 19 20 16 C 0.000000 17 O 1.404646 0.000000 18 O 3.420039 2.274949 0.000000 19 O 1.200648 2.277529 4.487103 0.000000 20 H 3.310692 3.293477 2.804227 4.452073 0.000000 21 H 2.200246 3.284544 4.439620 2.795875 2.658824 22 H 4.626655 5.464756 6.123011 5.208303 3.963891 23 H 5.155901 5.396775 5.082393 6.132709 3.070199 21 22 23 21 H 0.000000 22 H 3.161303 0.000000 23 H 4.102804 2.474686 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388389 0.513927 -0.748268 2 6 0 -1.474890 1.304009 -0.019365 3 6 0 -1.279337 -1.392018 0.188948 4 6 0 -2.292752 -0.862159 -0.632729 5 6 0 -1.119218 0.860803 1.385851 6 1 0 -0.228235 1.385223 1.740943 7 1 0 -1.938563 1.183679 2.040565 8 6 0 -0.961674 -0.683612 1.495711 9 1 0 0.030573 -0.962529 1.858923 10 1 0 -1.666819 -1.065695 2.244500 11 1 0 -1.092827 -2.464201 0.184160 12 1 0 -1.440550 2.374554 -0.202103 13 6 0 0.404871 -0.728575 -1.061389 14 6 0 0.344337 0.688478 -1.092478 15 6 0 1.543561 -1.098312 -0.186696 16 6 0 1.428676 1.178276 -0.204063 17 8 0 2.032318 0.069205 0.411249 18 8 0 2.010603 -2.180437 0.073564 19 8 0 1.785412 2.300789 0.028874 20 1 0 0.185848 -1.379467 -1.899355 21 1 0 0.117756 1.277589 -1.968350 22 1 0 -2.996949 0.954856 -1.534426 23 1 0 -2.827995 -1.505370 -1.327499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055657 0.8581801 0.6596424 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0916968878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680659319 A.U. after 13 cycles Convg = 0.7291D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269328 0.000555934 -0.002606505 2 6 0.009528870 -0.005093509 0.003349201 3 6 0.010839114 -0.002494247 -0.001154674 4 6 -0.001476191 -0.001390320 0.002093309 5 6 -0.000374189 0.000669778 0.000352733 6 1 0.000202420 0.000151184 -0.000018729 7 1 -0.000083148 -0.000123368 -0.000840384 8 6 -0.000527684 -0.001395219 -0.000008227 9 1 0.000245561 -0.000155044 0.000383439 10 1 -0.000239503 -0.000275300 0.000406604 11 1 -0.000409491 -0.000691464 -0.000485064 12 1 -0.000054377 0.000061041 -0.000637190 13 6 -0.006986629 0.004650331 0.005616377 14 6 -0.007011527 0.006013055 -0.002918618 15 6 0.000161718 0.003989024 0.006932212 16 6 -0.001403924 -0.001035510 0.001616612 17 8 0.000152911 -0.002579718 -0.001955615 18 8 -0.002517277 -0.002260097 -0.007944978 19 8 0.000961475 0.001583910 -0.000673560 20 1 -0.000663108 0.000859267 -0.000926843 21 1 -0.000775452 -0.001538165 -0.000620339 22 1 0.000169571 0.000220317 -0.000422123 23 1 -0.000008467 0.000278120 0.000462363 ------------------------------------------------------------------- Cartesian Forces: Max 0.010839114 RMS 0.003032643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008612151 RMS 0.000791172 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 20 ITU= 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00259 0.00382 0.00510 0.00534 Eigenvalues --- 0.00567 0.00594 0.00679 0.00898 0.01091 Eigenvalues --- 0.01162 0.01301 0.01395 0.01444 0.01812 Eigenvalues --- 0.01839 0.02042 0.02188 0.02269 0.02358 Eigenvalues --- 0.02592 0.02669 0.02872 0.02930 0.03110 Eigenvalues --- 0.03272 0.03570 0.03904 0.04678 0.05116 Eigenvalues --- 0.05247 0.05935 0.07886 0.08863 0.09078 Eigenvalues --- 0.09349 0.09875 0.13365 0.14699 0.17340 Eigenvalues --- 0.19482 0.22567 0.23086 0.24246 0.24991 Eigenvalues --- 0.26146 0.27289 0.28432 0.28647 0.29153 Eigenvalues --- 0.29474 0.29906 0.30622 0.32549 0.36521 Eigenvalues --- 0.40047 0.40171 0.45167 0.48738 0.89526 Eigenvalues --- 1.062441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27670794D-04 EMin= 6.87530043D-04 Quartic linear search produced a step of 0.00236. Iteration 1 RMS(Cart)= 0.00509488 RMS(Int)= 0.00003818 Iteration 2 RMS(Cart)= 0.00002684 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001598 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66579 0.00023 0.00002 0.00188 0.00189 2.66768 R2 2.61583 0.00224 0.00001 0.00375 0.00376 2.61959 R3 5.21535 -0.00142 0.00002 0.00482 0.00484 5.22019 R4 5.46145 -0.00047 0.00009 -0.00030 -0.00020 5.46125 R5 2.05521 -0.00004 0.00000 -0.00013 -0.00013 2.05508 R6 2.86440 0.00079 -0.00001 0.00087 0.00087 2.86526 R7 2.05332 0.00102 0.00000 -0.00002 0.00000 2.05332 R8 4.15741 -0.00321 0.00000 0.00000 -0.00001 4.15740 R9 4.75662 -0.00141 0.00008 0.00564 0.00573 4.76235 R10 2.66104 0.00140 0.00002 0.00584 0.00586 2.66690 R11 2.87237 -0.00041 0.00000 -0.00288 -0.00289 2.86948 R12 2.05658 0.00001 0.00001 -0.00104 -0.00101 2.05557 R13 4.15742 -0.00298 0.00000 0.00000 -0.00001 4.15742 R14 4.82082 -0.00198 0.00010 -0.02262 -0.02253 4.79829 R15 5.16790 -0.00116 0.00003 0.00828 0.00831 5.17621 R16 5.35010 -0.00080 0.00012 -0.01511 -0.01500 5.33510 R17 2.05530 0.00004 0.00000 0.00000 0.00000 2.05529 R18 2.06574 0.00024 0.00000 0.00087 0.00087 2.06661 R19 2.07373 0.00025 0.00000 0.00053 0.00052 2.07426 R20 2.94100 0.00086 -0.00003 0.00065 0.00060 2.94161 R21 5.44877 -0.00164 0.00010 0.01231 0.01240 5.46117 R22 2.06515 0.00028 0.00000 0.00104 0.00104 2.06618 R23 2.07345 0.00015 0.00000 0.00075 0.00075 2.07420 R24 5.47963 -0.00214 0.00011 -0.00016 -0.00006 5.47957 R25 4.93030 -0.00172 -0.00004 0.00529 0.00524 4.93554 R26 4.93557 -0.00155 -0.00004 0.00126 0.00119 4.93675 R27 2.68093 0.00186 0.00000 0.00217 0.00216 2.68309 R28 2.80190 -0.00156 0.00000 -0.00222 -0.00222 2.79968 R29 2.04738 0.00029 0.00001 -0.00417 -0.00415 2.04324 R30 2.80608 -0.00079 -0.00001 -0.00203 -0.00204 2.80405 R31 2.04015 0.00218 0.00000 0.00295 0.00296 2.04312 R32 2.64529 -0.00029 0.00002 -0.00294 -0.00290 2.64239 R33 2.28091 -0.00861 0.00002 -0.00737 -0.00735 2.27355 R34 2.65440 -0.00193 -0.00001 -0.00598 -0.00598 2.64841 R35 2.26890 0.00137 0.00001 -0.00035 -0.00034 2.26856 A1 2.05885 -0.00020 -0.00001 0.00096 0.00094 2.05979 A2 2.10457 0.00003 0.00001 -0.00391 -0.00389 2.10068 A3 1.57567 0.00012 -0.00001 0.00267 0.00266 1.57833 A4 1.81111 0.00032 -0.00002 -0.00006 -0.00010 1.81101 A5 2.09675 0.00009 0.00000 0.00345 0.00346 2.10020 A6 2.02446 0.00020 0.00000 -0.00057 -0.00059 2.02388 A7 1.64379 -0.00028 0.00000 -0.00150 -0.00148 1.64232 A8 2.05692 -0.00037 -0.00003 -0.00400 -0.00402 2.05290 A9 2.07759 -0.00020 0.00000 -0.00240 -0.00240 2.07519 A10 2.02259 -0.00012 0.00001 0.00223 0.00220 2.02479 A11 2.17279 0.00091 0.00004 0.00711 0.00713 2.17992 A12 1.43046 0.00007 -0.00002 0.00328 0.00327 1.43373 A13 2.06768 -0.00045 -0.00003 -0.00424 -0.00426 2.06342 A14 2.08458 -0.00068 0.00000 -0.00426 -0.00425 2.08033 A15 2.01211 0.00052 0.00001 0.00508 0.00505 2.01716 A16 2.19129 0.00059 0.00004 0.00294 0.00297 2.19426 A17 1.47346 0.00024 -0.00001 0.00157 0.00157 1.47503 A18 2.06291 -0.00041 0.00000 -0.00189 -0.00192 2.06099 A19 1.57731 -0.00019 0.00000 -0.00273 -0.00274 1.57457 A20 1.77704 -0.00017 -0.00001 -0.00162 -0.00166 1.77538 A21 2.09508 0.00032 -0.00001 0.00761 0.00758 2.10266 A22 2.09947 -0.00001 0.00001 -0.00396 -0.00394 2.09553 A23 1.99787 0.00030 -0.00001 0.00911 0.00908 2.00694 A24 1.60780 0.00018 0.00000 0.00936 0.00936 1.61716 A25 1.93063 -0.00016 0.00001 -0.00037 -0.00036 1.93027 A26 1.86698 0.00004 -0.00002 -0.00380 -0.00382 1.86317 A27 1.95990 -0.00014 0.00000 0.00028 0.00028 1.96017 A28 1.84794 -0.00003 0.00001 0.00066 0.00064 1.84858 A29 1.95049 -0.00005 0.00000 -0.00050 -0.00052 1.94997 A30 1.46476 0.00023 0.00005 0.00058 0.00064 1.46539 A31 1.90228 0.00036 0.00000 0.00370 0.00374 1.90602 A32 2.71259 -0.00055 -0.00004 -0.00782 -0.00787 2.70471 A33 1.52076 0.00002 0.00000 0.00300 0.00299 1.52375 A34 1.96130 0.00035 0.00000 0.00182 0.00180 1.96310 A35 1.93536 -0.00039 0.00001 -0.00194 -0.00193 1.93343 A36 1.86513 -0.00015 -0.00002 -0.00327 -0.00328 1.86185 A37 1.94835 -0.00014 0.00000 0.00020 0.00019 1.94854 A38 1.90570 0.00030 0.00001 0.00313 0.00315 1.90885 A39 1.57164 0.00016 0.00001 -0.00232 -0.00232 1.56932 A40 1.84193 0.00002 0.00000 -0.00011 -0.00011 1.84182 A41 1.43158 0.00013 0.00004 0.00209 0.00213 1.43371 A42 2.68892 -0.00055 -0.00004 -0.00262 -0.00266 2.68626 A43 1.85564 0.00031 -0.00001 0.00585 0.00583 1.86146 A44 1.74919 -0.00038 -0.00004 -0.00056 -0.00058 1.74861 A45 0.92436 0.00036 -0.00002 -0.00142 -0.00143 0.92292 A46 0.83174 0.00035 0.00000 -0.00134 -0.00133 0.83041 A47 1.58093 0.00008 -0.00001 0.00163 0.00162 1.58255 A48 2.28222 0.00001 -0.00004 -0.00086 -0.00091 2.28131 A49 0.82137 0.00040 -0.00001 0.00035 0.00033 0.82171 A50 1.55452 0.00005 -0.00001 0.00751 0.00749 1.56201 A51 1.41574 -0.00044 -0.00002 -0.00134 -0.00136 1.41438 A52 2.20943 0.00046 0.00004 -0.01185 -0.01182 2.19762 A53 2.27897 0.00044 -0.00001 0.00520 0.00515 2.28412 A54 1.56413 -0.00008 -0.00003 0.00349 0.00347 1.56760 A55 1.42380 0.00008 0.00005 -0.01098 -0.01091 1.41289 A56 1.87002 -0.00037 -0.00001 -0.00020 -0.00022 1.86980 A57 2.18279 -0.00022 -0.00003 -0.00558 -0.00564 2.17716 A58 2.05073 0.00041 0.00003 0.01080 0.01085 2.06158 A59 0.91975 0.00036 -0.00002 -0.00236 -0.00237 0.91738 A60 0.82525 0.00043 0.00000 -0.00082 -0.00081 0.82445 A61 1.54714 -0.00001 0.00001 -0.00103 -0.00104 1.54610 A62 2.30407 0.00007 -0.00004 -0.00133 -0.00137 2.30270 A63 1.87975 0.00007 0.00001 -0.00458 -0.00460 1.87515 A64 1.79233 -0.00009 -0.00004 -0.00180 -0.00184 1.79049 A65 0.82510 0.00056 -0.00001 -0.00063 -0.00064 0.82446 A66 1.63336 -0.00021 0.00001 -0.00769 -0.00768 1.62568 A67 1.40676 -0.00026 -0.00001 0.00202 0.00201 1.40877 A68 2.16299 0.00059 0.00003 0.00267 0.00265 2.16564 A69 2.30031 0.00040 0.00002 -0.00448 -0.00450 2.29582 A70 1.65303 -0.00021 -0.00004 -0.00255 -0.00259 1.65044 A71 1.34988 0.00007 0.00004 0.00493 0.00498 1.35487 A72 1.86001 -0.00010 0.00001 -0.00074 -0.00073 1.85928 A73 2.17947 -0.00016 -0.00003 -0.00196 -0.00199 2.17748 A74 2.04728 0.00011 0.00000 0.00541 0.00540 2.05268 A75 1.88826 -0.00025 0.00000 -0.00013 -0.00019 1.88807 A76 2.27567 -0.00020 0.00000 -0.00331 -0.00330 2.27237 A77 2.11828 0.00048 0.00000 0.00384 0.00385 2.12213 A78 1.89174 -0.00032 0.00000 0.00065 0.00060 1.89234 A79 2.26715 0.00169 0.00000 0.00654 0.00656 2.27371 A80 2.12412 -0.00137 0.00001 -0.00727 -0.00724 2.11688 A81 1.89797 0.00111 0.00000 0.00360 0.00357 1.90154 D1 -0.68787 -0.00083 -0.00005 -0.00448 -0.00453 -0.69240 D2 2.99290 0.00057 -0.00003 0.00303 0.00299 2.99589 D3 2.68229 -0.00046 -0.00004 -0.00745 -0.00748 2.67481 D4 0.07987 0.00094 -0.00002 0.00006 0.00004 0.07991 D5 -0.01542 -0.00005 -0.00001 0.00053 0.00052 -0.01490 D6 -0.84202 0.00074 0.00000 0.00461 0.00461 -0.83741 D7 -1.17984 0.00062 0.00000 0.00554 0.00556 -1.17429 D8 -2.91603 0.00041 0.00001 -0.00700 -0.00700 -2.92303 D9 0.79317 -0.00078 -0.00001 0.00016 0.00015 0.79332 D10 -0.03343 0.00002 0.00000 0.00424 0.00424 -0.02919 D11 -0.37125 -0.00011 -0.00001 0.00518 0.00518 -0.36607 D12 -2.10744 -0.00032 0.00001 -0.00736 -0.00737 -2.11481 D13 1.09675 -0.00033 -0.00001 0.00302 0.00300 1.09975 D14 0.27015 0.00047 0.00000 0.00710 0.00708 0.27723 D15 -0.06767 0.00034 -0.00001 0.00804 0.00803 -0.05964 D16 -1.80386 0.00013 0.00001 -0.00450 -0.00452 -1.80839 D17 2.89867 -0.00043 -0.00002 0.00249 0.00248 2.90115 D18 2.07207 0.00037 -0.00001 0.00657 0.00656 2.07863 D19 1.73425 0.00024 -0.00001 0.00750 0.00751 1.74176 D20 -0.00194 0.00003 0.00000 -0.00504 -0.00505 -0.00699 D21 -1.60310 0.00021 0.00000 0.00053 0.00053 -1.60257 D22 -2.69872 -0.00018 0.00000 -0.00041 -0.00041 -2.69913 D23 0.06449 -0.00009 0.00001 -0.00814 -0.00813 0.05636 D24 -1.87741 0.00004 -0.00001 -0.00569 -0.00568 -1.88309 D25 2.51380 -0.00003 0.00001 -0.00487 -0.00487 2.50893 D26 1.41818 -0.00043 0.00000 -0.00582 -0.00581 1.41237 D27 -2.10179 -0.00033 0.00001 -0.01354 -0.01353 -2.11533 D28 2.23949 -0.00021 -0.00001 -0.01109 -0.01109 2.22840 D29 2.88213 0.00075 0.00007 0.00202 0.00208 2.88421 D30 -1.39632 0.00066 0.00007 0.00050 0.00053 -1.39579 D31 0.68986 0.00105 0.00006 0.00276 0.00283 0.69268 D32 -0.78186 -0.00063 0.00004 -0.00659 -0.00656 -0.78842 D33 1.22288 -0.00072 0.00004 -0.00811 -0.00811 1.21477 D34 -2.97413 -0.00033 0.00003 -0.00585 -0.00581 -2.97994 D35 0.93422 -0.00008 0.00006 0.00375 0.00382 0.93805 D36 2.93896 -0.00018 0.00006 0.00223 0.00228 2.94124 D37 -1.25805 0.00021 0.00005 0.00448 0.00457 -1.25347 D38 1.86320 0.00037 0.00001 0.01003 0.01005 1.87325 D39 0.68017 0.00090 0.00005 0.00562 0.00567 0.68584 D40 -2.70303 0.00049 0.00003 0.01482 0.01480 -2.68823 D41 -2.98919 -0.00018 0.00002 0.00013 0.00018 -2.98901 D42 -0.08920 -0.00059 0.00000 0.00933 0.00931 -0.07989 D43 -0.60437 -0.00086 -0.00005 -0.00755 -0.00760 -0.61198 D44 -2.79856 -0.00064 -0.00005 -0.00770 -0.00773 -2.80629 D45 1.48564 -0.00038 -0.00005 -0.00476 -0.00481 1.48083 D46 3.04365 0.00052 -0.00001 0.00033 0.00032 3.04396 D47 0.84946 0.00074 -0.00002 0.00019 0.00019 0.84965 D48 -1.14953 0.00100 -0.00001 0.00313 0.00311 -1.14642 D49 1.26589 -0.00062 -0.00003 -0.00792 -0.00799 1.25791 D50 -0.92830 -0.00040 -0.00004 -0.00806 -0.00811 -0.93641 D51 -2.92728 -0.00015 -0.00003 -0.00512 -0.00519 -2.93248 D52 1.60783 -0.00008 0.00000 -0.00013 -0.00012 1.60771 D53 2.69280 0.00012 0.00000 0.00176 0.00175 2.69455 D54 0.06507 -0.00009 0.00001 -0.00826 -0.00824 0.05683 D55 2.04513 -0.00052 -0.00003 -0.00732 -0.00737 2.03777 D56 -2.51864 0.00027 -0.00001 0.00989 0.00989 -2.50875 D57 -1.43367 0.00047 -0.00001 0.01177 0.01177 -1.42191 D58 2.22178 0.00026 0.00000 0.00175 0.00177 2.22355 D59 -2.08134 -0.00017 -0.00004 0.00269 0.00265 -2.07869 D60 0.96340 -0.00048 -0.00004 0.00259 0.00254 0.96594 D61 -0.05757 -0.00005 -0.00001 0.00291 0.00290 -0.05466 D62 2.12954 -0.00041 0.00000 0.00190 0.00189 2.13143 D63 -2.12382 -0.00028 0.00001 0.00381 0.00381 -2.12001 D64 0.70824 -0.00061 -0.00004 0.00059 0.00054 0.70878 D65 -2.23897 0.00031 -0.00002 0.00357 0.00357 -2.23540 D66 -0.05187 -0.00005 -0.00001 0.00256 0.00256 -0.04931 D67 1.97796 0.00008 0.00000 0.00447 0.00448 1.98244 D68 -1.47316 -0.00025 -0.00005 0.00126 0.00120 -1.47196 D69 2.00789 0.00015 -0.00003 0.00077 0.00077 2.00866 D70 -2.08819 -0.00021 -0.00002 -0.00024 -0.00025 -2.08844 D71 -0.05836 -0.00008 -0.00001 0.00167 0.00167 -0.05669 D72 2.77370 -0.00041 -0.00006 -0.00155 -0.00160 2.77210 D73 -0.80266 0.00057 0.00003 0.00549 0.00553 -0.79713 D74 1.38444 0.00022 0.00004 0.00448 0.00452 1.38896 D75 -2.86892 0.00034 0.00005 0.00638 0.00644 -2.86248 D76 -0.03685 0.00001 0.00000 0.00317 0.00317 -0.03369 D77 -2.75546 0.00001 0.00001 -0.00325 -0.00325 -2.75871 D78 -1.65957 0.00017 0.00003 -0.00264 -0.00261 -1.66218 D79 2.03453 -0.00019 0.00000 -0.00757 -0.00757 2.02695 D80 0.18069 -0.00011 -0.00001 -0.00804 -0.00804 0.17265 D81 -1.85570 -0.00016 -0.00001 -0.01637 -0.01638 -1.87208 D82 -0.74151 -0.00001 0.00010 -0.00737 -0.00725 -0.74876 D83 0.35438 0.00015 0.00012 -0.00676 -0.00661 0.34777 D84 -2.23471 -0.00021 0.00010 -0.01169 -0.01158 -2.24629 D85 2.19464 -0.00014 0.00008 -0.01215 -0.01204 2.18259 D86 0.15825 -0.00019 0.00009 -0.02048 -0.02039 0.13786 D87 1.56873 0.00009 0.00001 -0.00228 -0.00226 1.56647 D88 2.66462 0.00025 0.00003 -0.00167 -0.00162 2.66300 D89 0.07553 -0.00011 0.00001 -0.00660 -0.00659 0.06894 D90 -1.77831 -0.00003 -0.00001 -0.00707 -0.00705 -1.78536 D91 2.46849 -0.00009 0.00000 -0.01539 -0.01540 2.45309 D92 -1.52091 -0.00015 0.00001 -0.00276 -0.00275 -1.52366 D93 -2.62438 -0.00026 -0.00002 -0.00166 -0.00169 -2.62607 D94 0.07487 -0.00010 0.00001 -0.00633 -0.00634 0.06853 D95 1.95135 -0.00045 0.00000 -0.00772 -0.00774 1.94361 D96 -2.27629 -0.00017 0.00003 0.00238 0.00238 -2.27391 D97 2.81018 0.00002 0.00001 -0.00320 -0.00318 2.80701 D98 1.70671 -0.00009 -0.00001 -0.00210 -0.00211 1.70460 D99 -1.87723 0.00007 0.00001 -0.00677 -0.00676 -1.88399 D100 -0.00075 -0.00028 0.00001 -0.00816 -0.00816 -0.00891 D101 2.05480 0.00000 0.00003 0.00194 0.00196 2.05675 D102 0.90284 0.00002 -0.00005 -0.00589 -0.00592 0.89692 D103 -0.20063 -0.00009 -0.00007 -0.00479 -0.00486 -0.20549 D104 2.49862 0.00007 -0.00005 -0.00947 -0.00951 2.48911 D105 -1.90809 -0.00028 -0.00005 -0.01085 -0.01091 -1.91900 D106 0.14746 0.00001 -0.00003 -0.00075 -0.00079 0.14667 D107 -0.50142 -0.00038 -0.00001 0.00610 0.00611 -0.49531 D108 -0.08017 -0.00021 0.00000 0.00843 0.00843 -0.07174 D109 0.41475 0.00000 -0.00002 0.00423 0.00421 0.41896 D110 -0.12878 -0.00017 -0.00001 0.01183 0.01181 -0.11697 D111 1.83288 -0.00033 -0.00004 0.00408 0.00406 1.83694 D112 -1.96761 -0.00050 -0.00006 0.01020 0.01015 -1.95746 D113 -0.03263 0.00001 0.00000 0.00412 0.00411 -0.02851 D114 0.38863 0.00017 0.00000 0.00645 0.00643 0.39506 D115 0.88355 0.00039 -0.00002 0.00225 0.00222 0.88576 D116 0.34001 0.00021 0.00000 0.00985 0.00982 0.34983 D117 2.30168 0.00005 -0.00004 0.00210 0.00206 2.30374 D118 -1.49881 -0.00012 -0.00006 0.00822 0.00815 -1.49066 D119 -0.95664 -0.00035 0.00002 0.00539 0.00541 -0.95123 D120 -0.53539 -0.00019 0.00002 0.00772 0.00773 -0.52766 D121 -0.04047 0.00003 0.00000 0.00352 0.00352 -0.03695 D122 -0.58400 -0.00015 0.00002 0.01112 0.01112 -0.57288 D123 1.37766 -0.00030 -0.00001 0.00338 0.00336 1.38103 D124 -2.42283 -0.00048 -0.00003 0.00950 0.00945 -2.41337 D125 -0.53136 -0.00016 -0.00001 0.01203 0.01205 -0.51932 D126 -0.11011 0.00000 -0.00001 0.01436 0.01436 -0.09575 D127 0.38481 0.00022 -0.00003 0.01016 0.01015 0.39496 D128 -0.15872 0.00004 -0.00001 0.01776 0.01775 -0.14097 D129 1.80294 -0.00012 -0.00004 0.01001 0.00999 1.81293 D130 -1.99755 -0.00029 -0.00006 0.01613 0.01609 -1.98147 D131 -2.36000 0.00007 0.00004 0.00441 0.00446 -2.35553 D132 -1.93874 0.00024 0.00005 0.00674 0.00678 -1.93196 D133 -1.44382 0.00045 0.00003 0.00254 0.00257 -1.44126 D134 -1.98735 0.00028 0.00004 0.01014 0.01017 -1.97719 D135 -0.02569 0.00012 0.00001 0.00239 0.00241 -0.02328 D136 2.45700 -0.00005 -0.00001 0.00852 0.00851 2.46551 D137 1.41358 0.00020 0.00004 -0.00775 -0.00768 1.40590 D138 1.83484 0.00036 0.00004 -0.00542 -0.00536 1.82947 D139 2.32976 0.00058 0.00002 -0.00962 -0.00958 2.32018 D140 1.78623 0.00040 0.00004 -0.00201 -0.00198 1.78425 D141 -2.53530 0.00024 0.00001 -0.00976 -0.00973 -2.54503 D142 -0.05260 0.00007 -0.00001 -0.00364 -0.00364 -0.05624 D143 -1.80905 -0.00045 0.00001 -0.01799 -0.01797 -1.82702 D144 1.28454 0.00014 0.00003 -0.00782 -0.00779 1.27675 D145 -1.73044 -0.00013 0.00002 -0.01355 -0.01351 -1.74395 D146 1.36314 0.00046 0.00005 -0.00337 -0.00333 1.35982 D147 -1.38123 -0.00035 0.00000 -0.01946 -0.01947 -1.40070 D148 1.71235 0.00024 0.00002 -0.00929 -0.00928 1.70307 D149 -2.19266 -0.00071 0.00000 -0.01891 -0.01888 -2.21154 D150 0.90092 -0.00012 0.00003 -0.00873 -0.00870 0.89223 D151 0.12406 -0.00038 -0.00002 -0.01189 -0.01191 0.11215 D152 -3.06554 0.00021 0.00000 -0.00171 -0.00173 -3.06727 D153 2.68913 -0.00073 -0.00004 -0.00729 -0.00729 2.68184 D154 -0.50047 -0.00014 -0.00002 0.00288 0.00290 -0.49757 D155 1.72718 0.00002 0.00001 0.00476 0.00475 1.73194 D156 -1.39414 -0.00001 -0.00002 0.00921 0.00918 -1.38496 D157 1.89316 0.00010 0.00000 0.00158 0.00157 1.89473 D158 -1.22816 0.00006 -0.00003 0.00603 0.00599 -1.22217 D159 1.50700 -0.00018 0.00000 0.00029 0.00030 1.50731 D160 -1.61432 -0.00022 -0.00003 0.00474 0.00473 -1.60959 D161 2.29723 0.00040 0.00000 0.00100 0.00099 2.29822 D162 -0.82410 0.00036 -0.00003 0.00545 0.00542 -0.81868 D163 -0.08065 0.00010 0.00000 0.00769 0.00769 -0.07296 D164 3.08121 0.00006 -0.00003 0.01214 0.01212 3.09333 D165 -2.62151 0.00037 0.00003 0.00512 0.00515 -2.61636 D166 0.54036 0.00033 0.00000 0.00957 0.00957 0.54993 D167 -0.17642 0.00027 0.00002 0.01652 0.01657 -0.15985 D168 3.00800 -0.00024 0.00000 0.00766 0.00766 3.01566 D169 0.16072 -0.00024 -0.00001 -0.01502 -0.01507 0.14565 D170 -2.99915 -0.00016 0.00002 -0.01885 -0.01883 -3.01799 Item Value Threshold Converged? Maximum Force 0.008612 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.025571 0.001800 NO RMS Displacement 0.005094 0.001200 NO Predicted change in Energy=-1.660610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330028 -0.852126 -0.675422 2 6 0 -1.455318 0.015463 -1.364626 3 6 0 -1.416860 0.056014 1.348626 4 6 0 -2.316612 -0.824243 0.710460 5 6 0 -1.273902 1.415602 -0.811761 6 1 0 -0.399026 1.895541 -1.259216 7 1 0 -2.140999 2.001402 -1.143145 8 6 0 -1.208271 1.432937 0.743390 9 1 0 -0.276199 1.877435 1.102750 10 1 0 -2.009225 2.073508 1.134427 11 1 0 -1.287081 -0.007599 2.426742 12 1 0 -1.352903 -0.088688 -2.441335 13 6 0 0.418775 -0.966778 0.697179 14 6 0 0.431251 -0.915927 -0.721685 15 6 0 1.438805 -0.005557 1.177303 16 6 0 1.440544 0.104355 -1.098678 17 8 0 1.928783 0.698457 0.072991 18 8 0 1.817645 0.231292 2.294381 19 8 0 1.823368 0.454225 -2.181342 20 1 0 0.246806 -1.860961 1.280216 21 1 0 0.319466 -1.773714 -1.370252 22 1 0 -2.833739 -1.658280 -1.203676 23 1 0 -2.814542 -1.603695 1.282672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411677 0.000000 3 C 2.399034 2.713828 0.000000 4 C 1.386228 2.398524 1.411262 0.000000 5 C 2.505310 1.516232 2.556597 2.901949 0.000000 6 H 3.408703 2.159063 3.349729 3.867038 1.093602 7 H 2.897777 2.112620 3.243121 3.383927 1.097650 8 C 2.914254 2.552253 1.518466 2.514829 1.556631 9 H 3.851053 3.308353 2.163131 3.408260 2.207725 10 H 3.455112 3.284452 2.113542 2.944689 2.182014 11 H 3.379997 3.795168 1.087760 2.161588 3.537452 12 H 2.157790 1.086572 3.793262 3.376920 2.219153 13 C 3.074589 2.954329 2.200010 2.739131 3.289040 14 C 2.762404 2.200001 2.940472 3.100032 2.889929 15 C 4.284084 3.851986 2.861463 3.871866 3.651691 16 C 3.912955 2.909406 3.762498 4.272177 3.028185 17 O 4.593681 3.739701 3.637762 4.555038 3.399158 18 O 5.215047 4.913980 3.374492 4.551378 4.539643 19 O 4.607065 3.407245 4.808152 5.209264 3.520380 20 H 3.388561 3.662429 2.539145 2.823211 4.174300 21 H 2.889971 2.520127 3.708777 3.489952 3.608665 22 H 1.087503 2.174251 3.385350 2.151036 3.469213 23 H 2.152613 3.387824 2.170829 1.087615 3.984517 6 7 8 9 10 6 H 0.000000 7 H 1.749042 0.000000 8 C 2.208916 2.179942 0.000000 9 H 2.365227 2.921796 1.093378 0.000000 10 H 2.890318 2.282520 1.097619 1.744370 0.000000 11 H 4.242272 4.184417 2.216986 2.515589 2.553933 12 H 2.498890 2.583577 3.532525 4.193503 4.229885 13 C 3.562183 4.330049 2.899663 2.955846 3.915317 14 C 2.980378 3.912149 3.217397 3.410560 4.282266 15 C 3.595612 4.714590 3.043773 2.548030 4.026569 16 C 2.572574 4.053173 3.489207 3.307160 4.556888 17 O 2.937088 4.442947 3.290897 2.704134 4.304105 18 O 4.506818 5.533600 3.606340 2.917867 4.402747 19 O 2.804772 4.380390 4.324670 4.149575 5.320260 20 H 4.580079 5.147051 3.640768 3.778972 4.537728 21 H 3.740587 4.511869 4.133288 4.449881 5.147556 22 H 4.308196 3.725161 3.998604 4.935777 4.480267 23 H 4.953844 4.397155 3.477365 4.312055 3.767272 11 12 13 14 15 11 H 0.000000 12 H 4.869197 0.000000 13 C 2.611773 3.709468 0.000000 14 C 3.700043 2.612418 1.419829 0.000000 15 C 2.998593 4.571115 1.481528 2.334544 0.000000 16 C 4.458818 3.105372 2.327324 1.483837 2.278635 17 O 4.047276 4.208432 2.332968 2.341015 1.398292 18 O 3.116715 5.708044 2.437881 3.512101 1.203112 19 O 5.578764 3.232808 3.503999 2.438422 3.411713 20 H 2.665011 4.421534 1.081235 2.221422 2.207708 21 H 4.485233 2.604486 2.221548 1.081172 3.296868 22 H 4.277479 2.487628 3.830179 3.382834 5.162867 23 H 2.487881 4.277834 3.347059 3.876292 4.544899 16 17 18 19 20 16 C 0.000000 17 O 1.401480 0.000000 18 O 3.416309 2.272700 0.000000 19 O 1.200468 2.269974 4.481275 0.000000 20 H 3.308567 3.291969 2.805991 4.452866 0.000000 21 H 2.204021 3.283974 4.437806 2.807721 2.652899 22 H 4.624651 5.464953 6.119008 5.206453 3.962393 23 H 5.166625 5.409470 5.084081 6.143666 3.072140 21 22 23 21 H 0.000000 22 H 3.159711 0.000000 23 H 4.109613 2.487022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381728 0.542609 -0.744697 2 6 0 -1.456282 1.316615 -0.011693 3 6 0 -1.293117 -1.385621 0.178460 4 6 0 -2.303860 -0.837450 -0.639812 5 6 0 -1.111414 0.857474 1.391595 6 1 0 -0.213769 1.366754 1.753301 7 1 0 -1.929535 1.190223 2.043355 8 6 0 -0.975157 -0.690041 1.490255 9 1 0 0.011746 -0.985428 1.856647 10 1 0 -1.689872 -1.071945 2.230593 11 1 0 -1.122439 -2.459798 0.163117 12 1 0 -1.412861 2.388129 -0.186654 13 6 0 0.400273 -0.727346 -1.062164 14 6 0 0.354539 0.691404 -1.093378 15 6 0 1.531621 -1.108314 -0.184758 16 6 0 1.442927 1.168505 -0.204808 17 8 0 2.039804 0.054911 0.401651 18 8 0 1.981623 -2.193441 0.075007 19 8 0 1.810177 2.284432 0.042087 20 1 0 0.165962 -1.369967 -1.899544 21 1 0 0.128815 1.281720 -1.970594 22 1 0 -2.986505 1.000949 -1.523691 23 1 0 -2.851192 -1.474863 -1.330492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064101 0.8578600 0.6594960 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1291334438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680857189 A.U. after 12 cycles Convg = 0.3531D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472642 0.000409039 -0.000974084 2 6 0.008855916 -0.005486741 0.004154915 3 6 0.009051609 -0.004706122 -0.003382434 4 6 -0.000080099 0.000238843 0.001107958 5 6 0.000143432 0.000378599 -0.000121348 6 1 -0.000006794 0.000120127 0.000137154 7 1 0.000151626 0.000047148 -0.000390647 8 6 -0.000071969 -0.000520826 0.000482029 9 1 0.000033455 -0.000040846 0.000134836 10 1 -0.000044794 -0.000087944 -0.000052174 11 1 -0.000024178 -0.000333024 -0.000179006 12 1 0.000133458 0.000253405 -0.000604087 13 6 -0.008559768 0.005190653 0.003360901 14 6 -0.008388068 0.005317168 -0.002686650 15 6 -0.001020916 0.000603574 0.002411748 16 6 -0.000851101 -0.000259138 0.001021956 17 8 0.000254180 -0.000855157 -0.000394860 18 8 -0.000197540 -0.000178296 -0.001839155 19 8 0.000598923 0.000675048 -0.002097626 20 1 0.000040827 -0.000114212 0.000299354 21 1 -0.000527831 -0.000482427 -0.000135363 22 1 -0.000001755 -0.000019459 -0.000034927 23 1 0.000038747 -0.000149412 -0.000218489 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051609 RMS 0.002643592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003279646 RMS 0.000545730 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 DE= -1.98D-04 DEPred=-1.66D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.3732D+00 3.4231D-01 Trust test= 1.19D+00 RLast= 1.14D-01 DXMaxT set to 8.16D-01 ITU= 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00069 0.00240 0.00385 0.00526 0.00530 Eigenvalues --- 0.00570 0.00590 0.00692 0.00878 0.01065 Eigenvalues --- 0.01101 0.01316 0.01376 0.01460 0.01816 Eigenvalues --- 0.01843 0.02049 0.02186 0.02269 0.02390 Eigenvalues --- 0.02601 0.02708 0.02838 0.02900 0.03052 Eigenvalues --- 0.03238 0.03574 0.03859 0.04682 0.05085 Eigenvalues --- 0.05222 0.05899 0.08020 0.08989 0.09115 Eigenvalues --- 0.09660 0.09955 0.13491 0.14640 0.17411 Eigenvalues --- 0.19676 0.22649 0.23094 0.24068 0.25041 Eigenvalues --- 0.26073 0.27702 0.28425 0.28527 0.28798 Eigenvalues --- 0.29459 0.29961 0.30258 0.32677 0.36319 Eigenvalues --- 0.40050 0.40172 0.45121 0.48321 0.83550 Eigenvalues --- 1.061771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-3.13129746D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25323 -0.25323 Iteration 1 RMS(Cart)= 0.01052942 RMS(Int)= 0.00009495 Iteration 2 RMS(Cart)= 0.00008980 RMS(Int)= 0.00004543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004543 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66768 0.00006 0.00048 -0.00149 -0.00104 2.66664 R2 2.61959 0.00012 0.00095 0.00405 0.00496 2.62455 R3 5.22019 -0.00156 0.00122 -0.00258 -0.00135 5.21884 R4 5.46125 -0.00061 -0.00005 -0.04026 -0.04031 5.42094 R5 2.05508 0.00003 -0.00003 -0.00003 -0.00007 2.05502 R6 2.86526 0.00066 0.00022 -0.00025 0.00002 2.86528 R7 2.05332 0.00113 0.00000 -0.00241 -0.00232 2.05100 R8 4.15740 -0.00328 0.00000 0.00000 -0.00003 4.15737 R9 4.76235 -0.00164 0.00145 -0.02006 -0.01857 4.74378 R10 2.66690 0.00027 0.00148 -0.00059 0.00093 2.66783 R11 2.86948 0.00024 -0.00073 -0.00045 -0.00113 2.86836 R12 2.05557 0.00055 -0.00026 0.00250 0.00229 2.05786 R13 4.15742 -0.00319 0.00000 0.00000 -0.00002 4.15740 R14 4.79829 -0.00167 -0.00570 0.01093 0.00523 4.80352 R15 5.17621 -0.00153 0.00210 0.01617 0.01825 5.19446 R16 5.33510 -0.00058 -0.00380 0.03742 0.03357 5.36867 R17 2.05529 -0.00003 0.00000 -0.00022 -0.00022 2.05508 R18 2.06661 -0.00001 0.00022 -0.00025 -0.00003 2.06658 R19 2.07426 0.00002 0.00013 0.00023 0.00036 2.07462 R20 2.94161 0.00012 0.00015 0.00180 0.00198 2.94358 R21 5.46117 -0.00181 0.00314 -0.00684 -0.00371 5.45746 R22 2.06618 0.00006 0.00026 -0.00002 0.00024 2.06642 R23 2.07420 -0.00004 0.00019 -0.00020 -0.00001 2.07419 R24 5.47957 -0.00198 -0.00002 -0.00062 -0.00064 5.47893 R25 4.93554 -0.00190 0.00133 -0.00260 -0.00126 4.93427 R26 4.93675 -0.00169 0.00030 0.00729 0.00754 4.94429 R27 2.68309 0.00121 0.00055 -0.00395 -0.00342 2.67967 R28 2.79968 -0.00049 -0.00056 -0.00039 -0.00099 2.79869 R29 2.04324 0.00111 -0.00105 0.00279 0.00177 2.04501 R30 2.80405 -0.00019 -0.00052 -0.00508 -0.00558 2.79847 R31 2.04312 0.00133 0.00075 -0.00262 -0.00179 2.04133 R32 2.64239 0.00052 -0.00074 0.00718 0.00647 2.64885 R33 2.27355 -0.00181 -0.00186 -0.00289 -0.00476 2.26880 R34 2.64841 -0.00008 -0.00152 -0.00146 -0.00294 2.64548 R35 2.26856 0.00228 -0.00009 0.00243 0.00234 2.27090 A1 2.05979 -0.00015 0.00024 -0.00233 -0.00209 2.05770 A2 2.10068 0.00019 -0.00099 0.00079 -0.00020 2.10047 A3 1.57833 0.00015 0.00067 -0.00538 -0.00470 1.57363 A4 1.81101 0.00022 -0.00002 -0.00821 -0.00835 1.80266 A5 2.10020 -0.00012 0.00088 0.00155 0.00242 2.10262 A6 2.02388 0.00025 -0.00015 0.00416 0.00400 2.02788 A7 1.64232 -0.00007 -0.00037 0.00198 0.00170 1.64402 A8 2.05290 -0.00017 -0.00102 0.00193 0.00094 2.05383 A9 2.07519 -0.00006 -0.00061 0.00173 0.00109 2.07628 A10 2.02479 -0.00043 0.00056 -0.00425 -0.00368 2.02111 A11 2.17992 0.00071 0.00181 0.00100 0.00268 2.18259 A12 1.43373 0.00016 0.00083 0.01075 0.01166 1.44539 A13 2.06342 -0.00020 -0.00108 -0.00225 -0.00333 2.06009 A14 2.08033 -0.00035 -0.00108 -0.00132 -0.00242 2.07792 A15 2.01716 -0.00006 0.00128 0.00076 0.00204 2.01920 A16 2.19426 0.00067 0.00075 -0.00155 -0.00084 2.19342 A17 1.47503 0.00008 0.00040 -0.00557 -0.00515 1.46988 A18 2.06099 -0.00020 -0.00049 0.00076 0.00025 2.06124 A19 1.57457 0.00007 -0.00069 0.00411 0.00337 1.57794 A20 1.77538 0.00015 -0.00042 0.00531 0.00482 1.78020 A21 2.10266 -0.00011 0.00192 -0.00692 -0.00501 2.09765 A22 2.09553 0.00022 -0.00100 0.00483 0.00384 2.09937 A23 2.00694 0.00026 0.00230 -0.00185 0.00046 2.00741 A24 1.61716 -0.00002 0.00237 -0.00027 0.00214 1.61930 A25 1.93027 -0.00003 -0.00009 0.00224 0.00217 1.93244 A26 1.86317 0.00025 -0.00097 -0.00356 -0.00452 1.85864 A27 1.96017 -0.00033 0.00007 -0.00077 -0.00073 1.95944 A28 1.84858 -0.00009 0.00016 -0.00007 0.00008 1.84865 A29 1.94997 0.00007 -0.00013 -0.00052 -0.00067 1.94930 A30 1.46539 0.00022 0.00016 0.00007 0.00022 1.46562 A31 1.90602 0.00015 0.00095 0.00261 0.00360 1.90962 A32 2.70471 -0.00033 -0.00199 -0.00170 -0.00370 2.70102 A33 1.52375 0.00004 0.00076 -0.00095 -0.00022 1.52353 A34 1.96310 -0.00005 0.00046 0.00018 0.00060 1.96370 A35 1.93343 -0.00017 -0.00049 0.00035 -0.00012 1.93332 A36 1.86185 0.00021 -0.00083 -0.00159 -0.00241 1.85944 A37 1.94854 0.00000 0.00005 0.00011 0.00014 1.94869 A38 1.90885 0.00008 0.00080 -0.00033 0.00050 1.90935 A39 1.56932 0.00015 -0.00059 0.00028 -0.00035 1.56896 A40 1.84182 -0.00006 -0.00003 0.00125 0.00121 1.84303 A41 1.43371 0.00016 0.00054 0.00030 0.00085 1.43456 A42 2.68626 -0.00030 -0.00067 -0.00118 -0.00184 2.68441 A43 1.86146 0.00005 0.00148 -0.00793 -0.00649 1.85497 A44 1.74861 -0.00018 -0.00015 -0.00168 -0.00181 1.74679 A45 0.92292 0.00036 -0.00036 -0.00213 -0.00248 0.92045 A46 0.83041 0.00036 -0.00034 -0.00139 -0.00172 0.82869 A47 1.58255 -0.00009 0.00041 -0.01078 -0.01035 1.57221 A48 2.28131 0.00001 -0.00023 -0.00553 -0.00585 2.27546 A49 0.82171 0.00045 0.00008 0.00076 0.00086 0.82257 A50 1.56201 -0.00008 0.00190 -0.00225 -0.00038 1.56164 A51 1.41438 -0.00037 -0.00034 -0.00838 -0.00870 1.40568 A52 2.19762 0.00060 -0.00299 0.00445 0.00144 2.19906 A53 2.28412 0.00031 0.00131 -0.00670 -0.00548 2.27864 A54 1.56760 -0.00018 0.00088 0.00425 0.00521 1.57281 A55 1.41289 0.00013 -0.00276 0.00082 -0.00194 1.41095 A56 1.86980 -0.00005 -0.00006 -0.00201 -0.00218 1.86762 A57 2.17716 -0.00016 -0.00143 -0.00008 -0.00148 2.17568 A58 2.06158 0.00004 0.00275 0.00455 0.00735 2.06893 A59 0.91738 0.00039 -0.00060 0.00118 0.00059 0.91797 A60 0.82445 0.00047 -0.00020 -0.00056 -0.00076 0.82369 A61 1.54610 -0.00013 -0.00026 0.01240 0.01212 1.55822 A62 2.30270 0.00002 -0.00035 0.00019 -0.00033 2.30237 A63 1.87515 -0.00001 -0.00116 0.00942 0.00821 1.88336 A64 1.79049 -0.00014 -0.00046 -0.00318 -0.00364 1.78686 A65 0.82446 0.00050 -0.00016 -0.00131 -0.00144 0.82302 A66 1.62568 -0.00011 -0.00194 0.00386 0.00189 1.62757 A67 1.40877 -0.00032 0.00051 0.00365 0.00424 1.41300 A68 2.16564 0.00068 0.00067 -0.00650 -0.00597 2.15968 A69 2.29582 0.00036 -0.00114 0.00839 0.00717 2.30299 A70 1.65044 -0.00037 -0.00065 -0.01147 -0.01204 1.63840 A71 1.35487 0.00021 0.00126 -0.00196 -0.00061 1.35426 A72 1.85928 0.00021 -0.00019 0.00812 0.00788 1.86716 A73 2.17748 -0.00033 -0.00050 -0.00796 -0.00843 2.16904 A74 2.05268 -0.00006 0.00137 0.00293 0.00429 2.05697 A75 1.88807 -0.00036 -0.00005 -0.00162 -0.00184 1.88623 A76 2.27237 0.00065 -0.00083 0.00688 0.00610 2.27847 A77 2.12213 -0.00028 0.00097 -0.00495 -0.00393 2.11821 A78 1.89234 -0.00049 0.00015 -0.00485 -0.00478 1.88756 A79 2.27371 0.00014 0.00166 0.00033 0.00204 2.27574 A80 2.11688 0.00035 -0.00183 0.00453 0.00273 2.11961 A81 1.90154 0.00070 0.00090 0.00351 0.00433 1.90588 D1 -0.69240 -0.00088 -0.00115 -0.00166 -0.00282 -0.69522 D2 2.99589 0.00053 0.00076 0.00079 0.00151 2.99739 D3 2.67481 -0.00048 -0.00189 -0.00187 -0.00374 2.67106 D4 0.07991 0.00092 0.00001 0.00058 0.00058 0.08049 D5 -0.01490 -0.00001 0.00013 0.00119 0.00132 -0.01358 D6 -0.83741 0.00070 0.00117 0.00509 0.00627 -0.83115 D7 -1.17429 0.00042 0.00141 0.00773 0.00915 -1.16514 D8 -2.92303 0.00038 -0.00177 0.00687 0.00512 -2.91791 D9 0.79332 -0.00073 0.00004 -0.00062 -0.00060 0.79272 D10 -0.02919 -0.00002 0.00107 0.00328 0.00435 -0.02485 D11 -0.36607 -0.00030 0.00131 0.00592 0.00723 -0.35884 D12 -2.11481 -0.00034 -0.00187 0.00506 0.00321 -2.11161 D13 1.09975 -0.00038 0.00076 0.00368 0.00438 1.10413 D14 0.27723 0.00033 0.00179 0.00758 0.00933 0.28657 D15 -0.05964 0.00005 0.00203 0.01022 0.01221 -0.04743 D16 -1.80839 0.00001 -0.00115 0.00936 0.00819 -1.80020 D17 2.90115 -0.00036 0.00063 0.00130 0.00189 2.90303 D18 2.07863 0.00035 0.00166 0.00519 0.00684 2.08547 D19 1.74176 0.00007 0.00190 0.00783 0.00972 1.75148 D20 -0.00699 0.00003 -0.00128 0.00698 0.00570 -0.00129 D21 -1.60257 0.00006 0.00013 -0.00131 -0.00119 -1.60376 D22 -2.69913 -0.00020 -0.00010 0.00110 0.00094 -2.69818 D23 0.05636 -0.00001 -0.00206 -0.00609 -0.00818 0.04818 D24 -1.88309 -0.00018 -0.00144 -0.02920 -0.03063 -1.91373 D25 2.50893 0.00002 -0.00123 -0.00133 -0.00257 2.50636 D26 1.41237 -0.00024 -0.00147 0.00107 -0.00044 1.41193 D27 -2.11533 -0.00005 -0.00343 -0.00612 -0.00956 -2.12489 D28 2.22840 -0.00022 -0.00281 -0.02923 -0.03201 2.19639 D29 2.88421 0.00066 0.00053 -0.00285 -0.00234 2.88186 D30 -1.39579 0.00068 0.00013 -0.00377 -0.00366 -1.39945 D31 0.69268 0.00084 0.00072 -0.00331 -0.00258 0.69010 D32 -0.78842 -0.00059 -0.00166 -0.00343 -0.00510 -0.79352 D33 1.21477 -0.00057 -0.00205 -0.00436 -0.00642 1.20835 D34 -2.97994 -0.00041 -0.00147 -0.00390 -0.00534 -2.98528 D35 0.93805 -0.00028 0.00097 0.00847 0.00952 0.94756 D36 2.94124 -0.00026 0.00058 0.00754 0.00820 2.94943 D37 -1.25347 -0.00010 0.00116 0.00800 0.00928 -1.24420 D38 1.87325 0.00036 0.00254 0.01788 0.02048 1.89373 D39 0.68584 0.00088 0.00144 0.00302 0.00447 0.69030 D40 -2.68823 0.00045 0.00375 -0.00426 -0.00057 -2.68880 D41 -2.98901 -0.00036 0.00005 -0.00240 -0.00228 -2.99128 D42 -0.07989 -0.00080 0.00236 -0.00968 -0.00731 -0.08720 D43 -0.61198 -0.00081 -0.00193 -0.00799 -0.00992 -0.62189 D44 -2.80629 -0.00064 -0.00196 -0.00855 -0.01048 -2.81677 D45 1.48083 -0.00060 -0.00122 -0.00932 -0.01052 1.47031 D46 3.04396 0.00048 0.00008 -0.00218 -0.00213 3.04183 D47 0.84965 0.00065 0.00005 -0.00274 -0.00269 0.84696 D48 -1.14642 0.00069 0.00079 -0.00351 -0.00273 -1.14915 D49 1.25791 -0.00001 -0.00202 0.00593 0.00386 1.26177 D50 -0.93641 0.00016 -0.00205 0.00537 0.00330 -0.93310 D51 -2.93248 0.00020 -0.00132 0.00460 0.00326 -2.92921 D52 1.60771 -0.00003 -0.00003 -0.00106 -0.00109 1.60662 D53 2.69455 0.00023 0.00044 0.00188 0.00235 2.69690 D54 0.05683 -0.00001 -0.00209 -0.00634 -0.00842 0.04840 D55 2.03777 -0.00016 -0.00187 -0.02141 -0.02323 2.01453 D56 -2.50875 -0.00004 0.00250 -0.00728 -0.00479 -2.51354 D57 -1.42191 0.00022 0.00298 -0.00434 -0.00135 -1.42326 D58 2.22355 -0.00002 0.00045 -0.01256 -0.01212 2.21143 D59 -2.07869 -0.00017 0.00067 -0.02763 -0.02693 -2.10562 D60 0.96594 -0.00051 0.00064 0.00419 0.00483 0.97077 D61 -0.05466 0.00001 0.00074 0.00850 0.00925 -0.04542 D62 2.13143 -0.00025 0.00048 0.00920 0.00967 2.14110 D63 -2.12001 -0.00028 0.00096 0.01060 0.01156 -2.10846 D64 0.70878 -0.00048 0.00014 0.00877 0.00891 0.71769 D65 -2.23540 0.00025 0.00090 0.00653 0.00745 -2.22795 D66 -0.04931 -0.00001 0.00065 0.00723 0.00788 -0.04143 D67 1.98244 -0.00004 0.00113 0.00862 0.00976 1.99220 D68 -1.47196 -0.00024 0.00031 0.00680 0.00711 -1.46484 D69 2.00866 0.00022 0.00019 0.00530 0.00551 2.01417 D70 -2.08844 -0.00004 -0.00006 0.00600 0.00594 -2.08250 D71 -0.05669 -0.00007 0.00042 0.00740 0.00782 -0.04887 D72 2.77210 -0.00027 -0.00040 0.00557 0.00517 2.77727 D73 -0.79713 0.00050 0.00140 0.00626 0.00767 -0.78946 D74 1.38896 0.00024 0.00114 0.00696 0.00810 1.39706 D75 -2.86248 0.00021 0.00163 0.00836 0.00998 -2.85249 D76 -0.03369 0.00001 0.00080 0.00654 0.00733 -0.02635 D77 -2.75871 -0.00006 -0.00082 -0.00086 -0.00170 -2.76040 D78 -1.66218 0.00016 -0.00066 -0.00190 -0.00260 -1.66478 D79 2.02695 -0.00003 -0.00192 -0.01369 -0.01562 2.01133 D80 0.17265 -0.00025 -0.00204 -0.02135 -0.02337 0.14928 D81 -1.87208 -0.00008 -0.00415 -0.02634 -0.03045 -1.90253 D82 -0.74876 -0.00006 -0.00184 -0.00239 -0.00424 -0.75301 D83 0.34777 0.00017 -0.00167 -0.00344 -0.00515 0.34262 D84 -2.24629 -0.00002 -0.00293 -0.01522 -0.01817 -2.26445 D85 2.18259 -0.00025 -0.00305 -0.02289 -0.02591 2.15668 D86 0.13786 -0.00007 -0.00516 -0.02787 -0.03300 0.10487 D87 1.56647 -0.00010 -0.00057 -0.00045 -0.00103 1.56544 D88 2.66300 0.00012 -0.00041 -0.00150 -0.00193 2.66106 D89 0.06894 -0.00007 -0.00167 -0.01328 -0.01495 0.05399 D90 -1.78536 -0.00030 -0.00179 -0.02095 -0.02270 -1.80806 D91 2.45309 -0.00012 -0.00390 -0.02593 -0.02978 2.42331 D92 -1.52366 -0.00001 -0.00070 -0.00154 -0.00225 -1.52590 D93 -2.62607 -0.00010 -0.00043 -0.00069 -0.00111 -2.62717 D94 0.06853 -0.00007 -0.00161 -0.01330 -0.01490 0.05363 D95 1.94361 -0.00008 -0.00196 -0.01447 -0.01653 1.92708 D96 -2.27391 -0.00018 0.00060 -0.01402 -0.01343 -2.28734 D97 2.80701 0.00003 -0.00080 -0.00160 -0.00240 2.80461 D98 1.70460 -0.00007 -0.00053 -0.00074 -0.00126 1.70334 D99 -1.88399 -0.00003 -0.00171 -0.01335 -0.01505 -1.89904 D100 -0.00891 -0.00005 -0.00207 -0.01453 -0.01668 -0.02559 D101 2.05675 -0.00014 0.00050 -0.01407 -0.01358 2.04317 D102 0.89692 0.00001 -0.00150 -0.00448 -0.00597 0.89095 D103 -0.20549 -0.00009 -0.00123 -0.00363 -0.00483 -0.21032 D104 2.48911 -0.00005 -0.00241 -0.01624 -0.01862 2.47049 D105 -1.91900 -0.00007 -0.00276 -0.01741 -0.02025 -1.93925 D106 0.14667 -0.00016 -0.00020 -0.01696 -0.01715 0.12952 D107 -0.49531 -0.00017 0.00155 0.00851 0.01005 -0.48526 D108 -0.07174 -0.00007 0.00213 0.01156 0.01370 -0.05805 D109 0.41896 0.00023 0.00107 0.01050 0.01154 0.43051 D110 -0.11697 -0.00005 0.00299 0.01829 0.02130 -0.09567 D111 1.83694 -0.00014 0.00103 0.01552 0.01661 1.85355 D112 -1.95746 -0.00039 0.00257 0.02227 0.02484 -1.93262 D113 -0.02851 0.00000 0.00104 0.00313 0.00418 -0.02434 D114 0.39506 0.00009 0.00163 0.00618 0.00782 0.40288 D115 0.88576 0.00039 0.00056 0.00512 0.00567 0.89143 D116 0.34983 0.00011 0.00249 0.01291 0.01543 0.36526 D117 2.30374 0.00002 0.00052 0.01014 0.01074 2.31448 D118 -1.49066 -0.00022 0.00207 0.01689 0.01897 -1.47169 D119 -0.95123 -0.00037 0.00137 0.00509 0.00649 -0.94473 D120 -0.52766 -0.00028 0.00196 0.00815 0.01014 -0.51752 D121 -0.03695 0.00002 0.00089 0.00709 0.00799 -0.02896 D122 -0.57288 -0.00025 0.00282 0.01487 0.01774 -0.55514 D123 1.38103 -0.00035 0.00085 0.01211 0.01305 1.39408 D124 -2.41337 -0.00059 0.00239 0.01885 0.02128 -2.39209 D125 -0.51932 -0.00009 0.00305 0.01487 0.01789 -0.50143 D126 -0.09575 0.00001 0.00364 0.01792 0.02153 -0.07422 D127 0.39496 0.00031 0.00257 0.01686 0.01938 0.41434 D128 -0.14097 0.00003 0.00449 0.02465 0.02914 -0.11183 D129 1.81293 -0.00006 0.00253 0.02188 0.02445 1.83738 D130 -1.98147 -0.00031 0.00407 0.02863 0.03268 -1.94879 D131 -2.35553 0.00004 0.00113 0.01446 0.01559 -2.33994 D132 -1.93196 0.00013 0.00172 0.01752 0.01924 -1.91272 D133 -1.44126 0.00043 0.00065 0.01646 0.01709 -1.42417 D134 -1.97719 0.00016 0.00257 0.02424 0.02684 -1.95034 D135 -0.02328 0.00007 0.00061 0.02148 0.02216 -0.00112 D136 2.46551 -0.00018 0.00215 0.02822 0.03038 2.49589 D137 1.40590 0.00028 -0.00195 0.00906 0.00713 1.41304 D138 1.82947 0.00037 -0.00136 0.01212 0.01078 1.84025 D139 2.32018 0.00067 -0.00243 0.01106 0.00863 2.32881 D140 1.78425 0.00039 -0.00050 0.01884 0.01838 1.80263 D141 -2.54503 0.00030 -0.00246 0.01608 0.01369 -2.53133 D142 -0.05624 0.00006 -0.00092 0.02282 0.02192 -0.03432 D143 -1.82702 -0.00013 -0.00455 -0.01733 -0.02179 -1.84880 D144 1.27675 0.00009 -0.00197 -0.00774 -0.00965 1.26710 D145 -1.74395 0.00000 -0.00342 -0.00663 -0.01005 -1.75400 D146 1.35982 0.00022 -0.00084 0.00297 0.00209 1.36191 D147 -1.40070 0.00002 -0.00493 -0.02259 -0.02749 -1.42819 D148 1.70307 0.00024 -0.00235 -0.01300 -0.01535 1.68771 D149 -2.21154 -0.00042 -0.00478 -0.02123 -0.02587 -2.23741 D150 0.89223 -0.00020 -0.00220 -0.01164 -0.01374 0.87849 D151 0.11215 -0.00017 -0.00302 -0.02729 -0.03026 0.08189 D152 -3.06727 0.00005 -0.00044 -0.01770 -0.01812 -3.08539 D153 2.68184 -0.00047 -0.00185 -0.02402 -0.02579 2.65605 D154 -0.49757 -0.00025 0.00073 -0.01442 -0.01365 -0.51123 D155 1.73194 0.00006 0.00120 0.01689 0.01808 1.75002 D156 -1.38496 -0.00001 0.00232 0.01642 0.01873 -1.36623 D157 1.89473 0.00003 0.00040 0.00292 0.00328 1.89800 D158 -1.22217 -0.00004 0.00152 0.00245 0.00393 -1.21824 D159 1.50731 -0.00022 0.00008 -0.00530 -0.00517 1.50213 D160 -1.60959 -0.00029 0.00120 -0.00577 -0.00452 -1.61411 D161 2.29822 0.00033 0.00025 -0.00213 -0.00197 2.29625 D162 -0.81868 0.00026 0.00137 -0.00261 -0.00132 -0.82000 D163 -0.07296 0.00003 0.00195 -0.00915 -0.00719 -0.08015 D164 3.09333 -0.00005 0.00307 -0.00963 -0.00654 3.08679 D165 -2.61636 0.00038 0.00130 -0.01036 -0.00909 -2.62545 D166 0.54993 0.00030 0.00242 -0.01083 -0.00844 0.54149 D167 -0.15985 0.00010 0.00420 0.02122 0.02552 -0.13433 D168 3.01566 -0.00013 0.00194 0.01232 0.01446 3.03012 D169 0.14565 -0.00008 -0.00381 -0.00805 -0.01195 0.13370 D170 -3.01799 -0.00001 -0.00477 -0.00768 -0.01253 -3.03052 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.084523 0.001800 NO RMS Displacement 0.010526 0.001200 NO Predicted change in Energy=-8.230840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330686 -0.847285 -0.683153 2 6 0 -1.450658 0.020782 -1.363805 3 6 0 -1.417308 0.047791 1.349982 4 6 0 -2.319020 -0.826631 0.705499 5 6 0 -1.266799 1.417956 -0.804260 6 1 0 -0.387437 1.897804 -1.242892 7 1 0 -2.130472 2.005276 -1.142454 8 6 0 -1.211540 1.427823 0.752406 9 1 0 -0.284166 1.875406 1.120370 10 1 0 -2.019453 2.060565 1.141856 11 1 0 -1.292565 -0.022621 2.429491 12 1 0 -1.346031 -0.074688 -2.439865 13 6 0 0.426329 -0.964065 0.704106 14 6 0 0.429957 -0.917220 -0.713136 15 6 0 1.436038 0.012959 1.172389 16 6 0 1.440826 0.089592 -1.109993 17 8 0 1.936651 0.691449 0.052641 18 8 0 1.811663 0.276020 2.281954 19 8 0 1.819479 0.425118 -2.200013 20 1 0 0.262385 -1.859128 1.289836 21 1 0 0.298908 -1.779341 -1.350678 22 1 0 -2.836877 -1.647104 -1.218548 23 1 0 -2.818486 -1.611793 1.268267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411126 0.000000 3 C 2.401886 2.714126 0.000000 4 C 1.388855 2.398787 1.411756 0.000000 5 C 2.505562 1.516242 2.557491 2.902535 0.000000 6 H 3.409551 2.160618 3.347563 3.866495 1.093585 7 H 2.896230 2.109351 3.248474 3.386764 1.097840 8 C 2.913663 2.552507 1.517869 2.512225 1.557677 9 H 3.854088 3.312320 2.162616 3.407896 2.208852 10 H 3.447190 3.280638 2.111197 2.935311 2.183301 11 H 3.383241 3.796837 1.088972 2.161525 3.540207 12 H 2.156963 1.085342 3.792496 3.377194 2.215732 13 C 3.088569 2.961294 2.200002 2.748788 3.288749 14 C 2.761692 2.199984 2.932592 3.094771 2.887963 15 C 4.286172 3.842572 2.859080 3.875998 3.631320 16 C 3.909506 2.903417 3.771227 4.274566 3.031378 17 O 4.595570 3.732288 3.653277 4.565252 3.394728 18 O 5.216583 4.898923 3.368519 4.556709 4.506180 19 O 4.598233 3.399490 4.818883 5.209228 3.529726 20 H 3.411822 3.675648 2.541914 2.840977 4.178866 21 H 2.868638 2.510298 3.684749 3.462524 3.601766 22 H 1.087468 2.173602 3.388980 2.154833 3.468627 23 H 2.151851 3.385862 2.173522 1.087499 3.985283 6 7 8 9 10 6 H 0.000000 7 H 1.749231 0.000000 8 C 2.209353 2.183662 0.000000 9 H 2.365624 2.923369 1.093504 0.000000 10 H 2.894303 2.287674 1.097615 1.745270 0.000000 11 H 4.241896 4.192045 2.218776 2.516579 2.554610 12 H 2.498474 2.573883 3.530754 4.195915 4.223924 13 C 3.555743 4.331743 2.899323 2.956463 3.914315 14 C 2.978781 3.909104 3.215828 3.416208 4.278763 15 C 3.565289 4.695511 3.031154 2.535847 4.016720 16 C 2.574847 4.052785 3.506342 3.337551 4.574832 17 O 2.921486 4.438004 3.308024 2.733830 4.325693 18 O 4.459907 5.500666 3.578537 2.880940 4.377428 19 O 2.820526 4.383771 4.348479 4.189703 5.346044 20 H 4.577283 5.155135 3.642161 3.778119 4.537916 21 H 3.742203 4.502063 4.121931 4.450082 5.131511 22 H 4.308912 3.720843 3.997693 4.939124 4.470626 23 H 4.953099 4.400923 3.476731 4.313376 3.760406 11 12 13 14 15 11 H 0.000000 12 H 4.869928 0.000000 13 C 2.611104 3.717097 0.000000 14 C 3.693710 2.616408 1.418021 0.000000 15 C 3.004471 4.560260 1.481005 2.330802 0.000000 16 C 4.473473 3.092268 2.330312 1.480885 2.283674 17 O 4.072732 4.192321 2.333710 2.333314 1.401713 18 O 3.122048 5.691187 2.438558 3.507635 1.200596 19 O 5.596213 3.213689 3.507792 2.437918 3.419064 20 H 2.662601 4.436429 1.082172 2.219723 2.212683 21 H 4.461898 2.607297 2.214283 1.080225 3.297161 22 H 4.281592 2.487314 3.848591 3.385318 5.170124 23 H 2.490451 4.275636 3.356584 3.867916 4.555216 16 17 18 19 20 16 C 0.000000 17 O 1.399926 0.000000 18 O 3.417248 2.271132 0.000000 19 O 1.201707 2.271368 4.484454 0.000000 20 H 3.308385 3.292303 2.818408 4.452120 0.000000 21 H 2.203365 3.279681 4.439477 2.809474 2.641971 22 H 4.618077 5.465466 6.128690 5.190282 3.992789 23 H 5.166486 5.421623 5.101930 6.139113 3.090859 21 22 23 21 H 0.000000 22 H 3.141352 0.000000 23 H 4.074935 2.487134 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378172 0.580895 -0.728678 2 6 0 -1.439088 1.326017 0.015761 3 6 0 -1.307195 -1.381618 0.149165 4 6 0 -2.315355 -0.804477 -0.653067 5 6 0 -1.094472 0.834384 1.408071 6 1 0 -0.186955 1.320756 1.776558 7 1 0 -1.905386 1.171093 2.067084 8 6 0 -0.983470 -0.717879 1.475279 9 1 0 -0.002968 -1.036863 1.839444 10 1 0 -1.708591 -1.104034 2.203181 11 1 0 -1.152150 -2.458787 0.110085 12 1 0 -1.382836 2.399571 -0.133520 13 6 0 0.400025 -0.723927 -1.072658 14 6 0 0.358263 0.693434 -1.083920 15 6 0 1.519752 -1.117264 -0.186729 16 6 0 1.451571 1.165330 -0.203571 17 8 0 2.046822 0.046214 0.390606 18 8 0 1.959185 -2.202005 0.080975 19 8 0 1.823577 2.280266 0.046683 20 1 0 0.166762 -1.353228 -1.921578 21 1 0 0.117785 1.288102 -1.953073 22 1 0 -2.981667 1.064659 -1.493108 23 1 0 -2.871831 -1.416433 -1.359112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060424 0.8586338 0.6593234 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1708752066 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680886304 A.U. after 12 cycles Convg = 0.4215D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885975 0.000980228 0.001276324 2 6 0.008718762 -0.004790044 0.004917845 3 6 0.007930161 -0.005480503 -0.002495834 4 6 0.000372162 -0.000323900 -0.001043074 5 6 -0.000190843 0.000157912 0.000308593 6 1 0.000021630 -0.000023150 0.000043534 7 1 0.000311199 0.000376931 0.000117542 8 6 -0.000162513 -0.000068274 0.000202627 9 1 -0.000077679 0.000085237 0.000059139 10 1 0.000075437 0.000106117 -0.000148826 11 1 -0.000011267 -0.000034343 -0.000985753 12 1 0.000488183 -0.000214640 -0.001447123 13 6 -0.010161321 0.006140213 0.003519101 14 6 -0.009319807 0.002487666 -0.004528195 15 6 0.000683049 -0.000607118 -0.002202412 16 6 0.000011000 0.000499057 0.000711683 17 8 -0.000174340 0.000362606 0.000434235 18 8 0.000321606 0.000416999 0.001776754 19 8 0.000089608 0.000167945 -0.000394719 20 1 0.000086211 0.000715724 0.000281624 21 1 0.000051578 -0.000857368 -0.000834640 22 1 0.000012616 -0.000150755 0.000205925 23 1 0.000038595 0.000053461 0.000225649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010161321 RMS 0.002719654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003449735 RMS 0.000537348 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 DE= -2.91D-05 DEPred=-8.23D-05 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.96D-01 DXMaxT set to 8.16D-01 ITU= 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00066 0.00306 0.00367 0.00488 0.00532 Eigenvalues --- 0.00571 0.00611 0.00698 0.00799 0.00963 Eigenvalues --- 0.01094 0.01287 0.01327 0.01445 0.01825 Eigenvalues --- 0.01866 0.02063 0.02181 0.02271 0.02518 Eigenvalues --- 0.02633 0.02710 0.02821 0.02966 0.03042 Eigenvalues --- 0.03242 0.03576 0.03969 0.04907 0.05155 Eigenvalues --- 0.05239 0.05885 0.08256 0.09023 0.09133 Eigenvalues --- 0.09872 0.10257 0.13515 0.14642 0.17472 Eigenvalues --- 0.19842 0.22594 0.23164 0.23935 0.25141 Eigenvalues --- 0.26099 0.27821 0.28416 0.28615 0.28922 Eigenvalues --- 0.29452 0.29949 0.30157 0.32732 0.36252 Eigenvalues --- 0.40053 0.40172 0.45459 0.49238 0.86727 Eigenvalues --- 1.061291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.79193716D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.55053 0.70485 -0.25538 Iteration 1 RMS(Cart)= 0.00529648 RMS(Int)= 0.00003044 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001938 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66664 0.00024 0.00095 -0.00224 -0.00130 2.66534 R2 2.62455 -0.00123 -0.00127 0.00098 -0.00031 2.62425 R3 5.21884 -0.00174 0.00184 0.00370 0.00554 5.22438 R4 5.42094 -0.00033 0.01807 0.01216 0.03024 5.45118 R5 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R6 2.86528 0.00069 0.00021 0.00063 0.00082 2.86611 R7 2.05100 0.00195 0.00104 0.00208 0.00312 2.05412 R8 4.15737 -0.00345 0.00001 0.00000 0.00002 4.15739 R9 4.74378 -0.00145 0.00981 0.00965 0.01948 4.76326 R10 2.66783 0.00010 0.00108 -0.00131 -0.00027 2.66756 R11 2.86836 0.00048 -0.00023 -0.00064 -0.00089 2.86747 R12 2.05786 -0.00008 -0.00129 -0.00112 -0.00241 2.05545 R13 4.15740 -0.00294 0.00001 0.00000 0.00001 4.15741 R14 4.80352 -0.00184 -0.00810 -0.01062 -0.01872 4.78480 R15 5.19446 -0.00163 -0.00608 -0.00171 -0.00777 5.18668 R16 5.36867 -0.00081 -0.01892 -0.01288 -0.03180 5.33687 R17 2.05508 0.00006 0.00010 -0.00008 0.00002 2.05509 R18 2.06658 -0.00001 0.00024 -0.00033 -0.00009 2.06648 R19 2.07462 -0.00008 -0.00003 -0.00018 -0.00021 2.07441 R20 2.94358 -0.00070 -0.00073 0.00126 0.00054 2.94412 R21 5.45746 -0.00154 0.00484 -0.00434 0.00047 5.45793 R22 2.06642 -0.00001 0.00016 -0.00007 0.00009 2.06652 R23 2.07419 -0.00005 0.00019 -0.00024 -0.00004 2.07415 R24 5.47893 -0.00173 0.00027 0.00362 0.00386 5.48279 R25 4.93427 -0.00194 0.00191 -0.00162 0.00029 4.93456 R26 4.94429 -0.00175 -0.00309 -0.00308 -0.00616 4.93814 R27 2.67967 0.00104 0.00209 -0.00136 0.00076 2.68043 R28 2.79869 0.00033 -0.00012 -0.00205 -0.00217 2.79653 R29 2.04501 0.00069 -0.00185 -0.00042 -0.00227 2.04274 R30 2.79847 0.00051 0.00199 0.00041 0.00241 2.80087 R31 2.04133 0.00156 0.00156 0.00187 0.00343 2.04476 R32 2.64885 -0.00001 -0.00365 0.00368 0.00001 2.64887 R33 2.26880 0.00183 0.00026 0.00050 0.00076 2.26956 R34 2.64548 0.00050 -0.00021 -0.00208 -0.00231 2.64316 R35 2.27090 0.00043 -0.00114 0.00038 -0.00076 2.27014 A1 2.05770 -0.00001 0.00118 0.00187 0.00304 2.06074 A2 2.10047 0.00017 -0.00090 0.00087 -0.00003 2.10044 A3 1.57363 0.00041 0.00279 0.00226 0.00505 1.57868 A4 1.80266 0.00054 0.00373 0.00059 0.00432 1.80699 A5 2.10262 -0.00022 -0.00020 -0.00318 -0.00338 2.09924 A6 2.02788 0.00010 -0.00195 -0.00129 -0.00324 2.02464 A7 1.64402 -0.00025 -0.00114 -0.00094 -0.00207 1.64195 A8 2.05383 -0.00030 -0.00145 0.00217 0.00072 2.05455 A9 2.07628 -0.00012 -0.00110 0.00090 -0.00019 2.07609 A10 2.02111 -0.00018 0.00222 -0.00184 0.00035 2.02146 A11 2.18259 0.00091 0.00062 -0.00303 -0.00244 2.18016 A12 1.44539 -0.00017 -0.00441 -0.00133 -0.00574 1.43964 A13 2.06009 -0.00014 0.00041 -0.00167 -0.00125 2.05884 A14 2.07792 -0.00004 0.00000 0.00051 0.00052 2.07843 A15 2.01920 -0.00038 0.00037 0.00070 0.00105 2.02026 A16 2.19342 0.00052 0.00113 0.00325 0.00436 2.19778 A17 1.46988 0.00023 0.00272 -0.00081 0.00193 1.47181 A18 2.06124 -0.00010 -0.00060 -0.00209 -0.00271 2.05854 A19 1.57794 0.00004 -0.00221 -0.00259 -0.00481 1.57313 A20 1.78020 0.00012 -0.00259 -0.00129 -0.00389 1.77631 A21 2.09765 0.00005 0.00419 -0.00302 0.00116 2.09881 A22 2.09937 -0.00002 -0.00273 0.00398 0.00127 2.10063 A23 2.00741 0.00023 0.00211 -0.00148 0.00061 2.00802 A24 1.61930 0.00002 0.00143 -0.00220 -0.00079 1.61851 A25 1.93244 -0.00015 -0.00107 0.00066 -0.00043 1.93201 A26 1.85864 0.00056 0.00106 0.00133 0.00243 1.86108 A27 1.95944 -0.00022 0.00040 -0.00100 -0.00063 1.95881 A28 1.84865 -0.00009 0.00013 0.00026 0.00037 1.84903 A29 1.94930 0.00009 0.00017 0.00078 0.00098 1.95028 A30 1.46562 0.00015 0.00006 -0.00934 -0.00927 1.45635 A31 1.90962 -0.00017 -0.00066 -0.00198 -0.00265 1.90696 A32 2.70102 -0.00016 -0.00035 0.00099 0.00055 2.70157 A33 1.52353 0.00027 0.00086 0.00822 0.00909 1.53261 A34 1.96370 -0.00019 0.00019 0.00048 0.00062 1.96431 A35 1.93332 -0.00005 -0.00044 0.00185 0.00139 1.93471 A36 1.85944 0.00035 0.00025 -0.00247 -0.00217 1.85727 A37 1.94869 -0.00001 -0.00002 -0.00163 -0.00161 1.94708 A38 1.90935 0.00007 0.00058 0.00236 0.00291 1.91226 A39 1.56896 0.00003 -0.00043 -0.00849 -0.00891 1.56005 A40 1.84303 -0.00015 -0.00057 -0.00066 -0.00123 1.84180 A41 1.43456 0.00021 0.00016 0.01068 0.01085 1.44541 A42 2.68441 -0.00014 0.00015 -0.00055 -0.00049 2.68392 A43 1.85497 0.00013 0.00440 0.00635 0.01076 1.86573 A44 1.74679 0.00007 0.00067 -0.00310 -0.00244 1.74435 A45 0.92045 0.00038 0.00075 -0.00108 -0.00034 0.92011 A46 0.82869 0.00030 0.00043 -0.00003 0.00039 0.82909 A47 1.57221 -0.00008 0.00506 0.00470 0.00976 1.58197 A48 2.27546 0.00023 0.00240 -0.00319 -0.00080 2.27466 A49 0.82257 0.00028 -0.00030 -0.00041 -0.00072 0.82185 A50 1.56164 0.00007 0.00208 0.00655 0.00863 1.57027 A51 1.40568 -0.00019 0.00356 -0.00196 0.00160 1.40728 A52 2.19906 0.00051 -0.00367 -0.00639 -0.01005 2.18901 A53 2.27864 0.00025 0.00378 0.00633 0.01011 2.28875 A54 1.57281 0.00002 -0.00146 -0.00281 -0.00429 1.56852 A55 1.41095 0.00017 -0.00192 -0.00507 -0.00697 1.40398 A56 1.86762 -0.00004 0.00092 0.00119 0.00214 1.86975 A57 2.17568 -0.00018 -0.00077 -0.00283 -0.00361 2.17208 A58 2.06893 -0.00007 -0.00053 0.00355 0.00299 2.07192 A59 0.91797 0.00038 -0.00087 0.00049 -0.00038 0.91759 A60 0.82369 0.00066 0.00014 0.00003 0.00016 0.82385 A61 1.55822 -0.00036 -0.00571 -0.00409 -0.00982 1.54841 A62 2.30237 0.00009 -0.00020 -0.00543 -0.00561 2.29676 A63 1.88336 -0.00024 -0.00486 -0.00620 -0.01109 1.87227 A64 1.78686 -0.00006 0.00117 -0.00426 -0.00310 1.78375 A65 0.82302 0.00068 0.00049 0.00063 0.00111 0.82412 A66 1.62757 -0.00037 -0.00281 -0.00582 -0.00863 1.61894 A67 1.41300 -0.00035 -0.00139 -0.00585 -0.00726 1.40574 A68 2.15968 0.00076 0.00336 0.00546 0.00881 2.16849 A69 2.30299 0.00033 -0.00437 -0.00516 -0.00954 2.29345 A70 1.63840 -0.00016 0.00475 -0.00422 0.00052 1.63892 A71 1.35426 0.00011 0.00155 0.00462 0.00616 1.36042 A72 1.86716 -0.00020 -0.00373 0.00076 -0.00304 1.86413 A73 2.16904 -0.00006 0.00328 0.00107 0.00438 2.17342 A74 2.05697 0.00012 -0.00055 0.00134 0.00082 2.05779 A75 1.88623 0.00009 0.00078 -0.00152 -0.00073 1.88550 A76 2.27847 -0.00026 -0.00358 0.00585 0.00225 2.28072 A77 2.11821 0.00016 0.00275 -0.00433 -0.00159 2.11661 A78 1.88756 -0.00002 0.00230 -0.00065 0.00167 1.88924 A79 2.27574 0.00001 0.00076 -0.00251 -0.00177 2.27398 A80 2.11961 0.00001 -0.00308 0.00326 0.00017 2.11978 A81 1.90588 0.00016 -0.00104 0.00135 0.00029 1.90617 D1 -0.69522 -0.00076 0.00011 0.00086 0.00098 -0.69423 D2 2.99739 0.00046 0.00009 -0.00091 -0.00082 2.99657 D3 2.67106 -0.00043 -0.00023 0.00346 0.00325 2.67431 D4 0.08049 0.00079 -0.00025 0.00168 0.00144 0.08193 D5 -0.01358 0.00000 -0.00046 0.00359 0.00314 -0.01044 D6 -0.83115 0.00064 -0.00164 0.00383 0.00218 -0.82896 D7 -1.16514 0.00043 -0.00269 0.00394 0.00125 -1.16389 D8 -2.91791 0.00031 -0.00409 0.00838 0.00428 -2.91363 D9 0.79272 -0.00060 0.00031 0.00267 0.00299 0.79571 D10 -0.02485 0.00004 -0.00087 0.00291 0.00204 -0.02281 D11 -0.35884 -0.00017 -0.00193 0.00302 0.00111 -0.35773 D12 -2.11161 -0.00029 -0.00332 0.00746 0.00414 -2.10747 D13 1.10413 -0.00024 -0.00120 0.00350 0.00229 1.10643 D14 0.28657 0.00040 -0.00239 0.00373 0.00134 0.28790 D15 -0.04743 0.00019 -0.00344 0.00384 0.00041 -0.04702 D16 -1.80020 0.00007 -0.00484 0.00828 0.00344 -1.79676 D17 2.90303 -0.00027 -0.00022 0.00153 0.00133 2.90436 D18 2.08547 0.00036 -0.00140 0.00177 0.00037 2.08584 D19 1.75148 0.00016 -0.00245 0.00188 -0.00056 1.75091 D20 -0.00129 0.00004 -0.00385 0.00632 0.00247 0.00118 D21 -1.60376 0.00012 0.00067 -0.00140 -0.00071 -1.60447 D22 -2.69818 -0.00035 -0.00053 -0.00196 -0.00246 -2.70064 D23 0.04818 -0.00011 0.00160 -0.00564 -0.00402 0.04415 D24 -1.91373 0.00048 0.01232 -0.00081 0.01147 -1.90226 D25 2.50636 0.00009 -0.00009 0.00139 0.00132 2.50767 D26 1.41193 -0.00037 -0.00129 0.00084 -0.00043 1.41150 D27 -2.12489 -0.00013 0.00084 -0.00284 -0.00200 -2.12689 D28 2.19639 0.00046 0.01156 0.00198 0.01350 2.20989 D29 2.88186 0.00054 0.00158 -0.01248 -0.01090 2.87096 D30 -1.39945 0.00067 0.00178 -0.01111 -0.00933 -1.40878 D31 0.69010 0.00070 0.00188 -0.01326 -0.01138 0.67872 D32 -0.79352 -0.00062 0.00062 -0.00996 -0.00933 -0.80285 D33 1.20835 -0.00050 0.00082 -0.00859 -0.00776 1.20059 D34 -2.98528 -0.00047 0.00092 -0.01073 -0.00981 -2.99509 D35 0.94756 -0.00044 -0.00330 -0.01509 -0.01836 0.92920 D36 2.94943 -0.00031 -0.00310 -0.01372 -0.01679 2.93264 D37 -1.24420 -0.00029 -0.00300 -0.01586 -0.01884 -1.26304 D38 1.89373 0.00013 -0.00664 0.00175 -0.00489 1.88884 D39 0.69030 0.00080 -0.00056 0.00284 0.00227 0.69257 D40 -2.68880 0.00051 0.00404 -0.00293 0.00111 -2.68769 D41 -2.99128 -0.00041 0.00107 0.00215 0.00322 -2.98807 D42 -0.08720 -0.00071 0.00566 -0.00363 0.00206 -0.08514 D43 -0.62189 -0.00067 0.00252 -0.01484 -0.01232 -0.63421 D44 -2.81677 -0.00047 0.00273 -0.01449 -0.01175 -2.82852 D45 1.47031 -0.00046 0.00350 -0.01327 -0.00980 1.46051 D46 3.04183 0.00040 0.00104 -0.01414 -0.01310 3.02873 D47 0.84696 0.00060 0.00126 -0.01379 -0.01254 0.83442 D48 -1.14915 0.00060 0.00202 -0.01257 -0.01058 -1.15973 D49 1.26177 0.00007 -0.00378 -0.01570 -0.01951 1.24227 D50 -0.93310 0.00026 -0.00356 -0.01534 -0.01894 -0.95204 D51 -2.92921 0.00027 -0.00279 -0.01413 -0.01698 -2.94620 D52 1.60662 0.00004 0.00046 -0.00098 -0.00053 1.60609 D53 2.69690 0.00008 -0.00061 -0.00085 -0.00147 2.69543 D54 0.04840 -0.00011 0.00168 -0.00562 -0.00394 0.04447 D55 2.01453 -0.00016 0.00856 -0.00081 0.00772 2.02225 D56 -2.51354 0.00020 0.00468 -0.00640 -0.00171 -2.51525 D57 -1.42326 0.00024 0.00361 -0.00627 -0.00266 -1.42591 D58 2.21143 0.00005 0.00590 -0.01104 -0.00512 2.20631 D59 -2.10562 0.00000 0.01278 -0.00623 0.00653 -2.09909 D60 0.97077 -0.00029 -0.00152 0.00146 -0.00007 0.97070 D61 -0.04542 -0.00007 -0.00341 0.01823 0.01482 -0.03060 D62 2.14110 -0.00028 -0.00387 0.01978 0.01588 2.15698 D63 -2.10846 -0.00043 -0.00422 0.01947 0.01522 -2.09323 D64 0.71769 -0.00052 -0.00387 0.01158 0.00767 0.72535 D65 -2.22795 0.00022 -0.00244 0.01752 0.01512 -2.21283 D66 -0.04143 0.00001 -0.00289 0.01907 0.01618 -0.02525 D67 1.99220 -0.00014 -0.00325 0.01876 0.01552 2.00772 D68 -1.46484 -0.00024 -0.00289 0.01087 0.00797 -1.45688 D69 2.01417 0.00039 -0.00228 0.01798 0.01573 2.02990 D70 -2.08250 0.00017 -0.00273 0.01953 0.01680 -2.06570 D71 -0.04887 0.00002 -0.00309 0.01921 0.01614 -0.03273 D72 2.77727 -0.00007 -0.00273 0.01133 0.00858 2.78585 D73 -0.78946 0.00049 -0.00204 0.01070 0.00871 -0.78075 D74 1.39706 0.00028 -0.00249 0.01225 0.00977 1.40684 D75 -2.85249 0.00013 -0.00284 0.01193 0.00911 -2.84338 D76 -0.02635 0.00003 -0.00249 0.00404 0.00156 -0.02479 D77 -2.76040 -0.00019 -0.00007 -0.00831 -0.00840 -2.76880 D78 -1.66478 0.00024 0.00050 -0.00884 -0.00835 -1.67313 D79 2.01133 -0.00007 0.00509 -0.00768 -0.00261 2.00872 D80 0.14928 0.00008 0.00845 -0.00925 -0.00082 0.14846 D81 -1.90253 0.00005 0.00950 -0.00788 0.00162 -1.90091 D82 -0.75301 -0.00021 0.00006 -0.02821 -0.02816 -0.78116 D83 0.34262 0.00022 0.00062 -0.02873 -0.02811 0.31451 D84 -2.26445 -0.00008 0.00521 -0.02757 -0.02237 -2.28682 D85 2.15668 0.00007 0.00857 -0.02914 -0.02058 2.13610 D86 0.10487 0.00003 0.00962 -0.02777 -0.01814 0.08673 D87 1.56544 -0.00023 -0.00012 -0.00888 -0.00899 1.55644 D88 2.66106 0.00019 0.00045 -0.00941 -0.00894 2.65212 D89 0.05399 -0.00011 0.00504 -0.00825 -0.00320 0.05079 D90 -1.80806 0.00004 0.00840 -0.00982 -0.00141 -1.80947 D91 2.42331 0.00000 0.00945 -0.00845 0.00102 2.42434 D92 -1.52590 0.00006 0.00031 -0.00917 -0.00887 -1.53477 D93 -2.62717 -0.00002 0.00007 -0.00999 -0.00993 -2.63710 D94 0.05363 -0.00011 0.00508 -0.00823 -0.00317 0.05047 D95 1.92708 -0.00015 0.00545 -0.00807 -0.00260 1.92448 D96 -2.28734 -0.00028 0.00665 -0.00637 0.00025 -2.28709 D97 2.80461 0.00008 0.00027 -0.00817 -0.00789 2.79672 D98 1.70334 0.00001 0.00003 -0.00899 -0.00894 1.69439 D99 -1.89904 -0.00008 0.00504 -0.00724 -0.00219 -1.90123 D100 -0.02559 -0.00012 0.00541 -0.00707 -0.00162 -0.02721 D101 2.04317 -0.00025 0.00660 -0.00537 0.00123 2.04441 D102 0.89095 0.00007 0.00117 -0.02885 -0.02767 0.86328 D103 -0.21032 -0.00001 0.00093 -0.02967 -0.02872 -0.23904 D104 2.47049 -0.00009 0.00594 -0.02792 -0.02197 2.44852 D105 -1.93925 -0.00014 0.00632 -0.02775 -0.02140 -1.96065 D106 0.12952 -0.00026 0.00751 -0.02605 -0.01855 0.11097 D107 -0.48526 -0.00003 -0.00296 0.00356 0.00060 -0.48466 D108 -0.05805 0.00013 -0.00400 0.00344 -0.00056 -0.05861 D109 0.43051 0.00035 -0.00411 0.00407 -0.00002 0.43048 D110 -0.09567 0.00011 -0.00656 0.00528 -0.00129 -0.09695 D111 1.85355 -0.00013 -0.00643 -0.00379 -0.01022 1.84334 D112 -1.93262 -0.00031 -0.00857 0.00139 -0.00717 -1.93979 D113 -0.02434 0.00006 -0.00083 0.00283 0.00200 -0.02234 D114 0.40288 0.00022 -0.00187 0.00271 0.00084 0.40372 D115 0.89143 0.00043 -0.00198 0.00334 0.00138 0.89281 D116 0.36526 0.00019 -0.00443 0.00456 0.00011 0.36538 D117 2.31448 -0.00005 -0.00430 -0.00452 -0.00882 2.30566 D118 -1.47169 -0.00022 -0.00644 0.00066 -0.00577 -1.47746 D119 -0.94473 -0.00032 -0.00154 0.00391 0.00235 -0.94239 D120 -0.51752 -0.00016 -0.00258 0.00379 0.00118 -0.51634 D121 -0.02896 0.00006 -0.00269 0.00442 0.00172 -0.02724 D122 -0.55514 -0.00018 -0.00514 0.00564 0.00046 -0.55468 D123 1.39408 -0.00042 -0.00501 -0.00344 -0.00847 1.38561 D124 -2.39209 -0.00060 -0.00715 0.00174 -0.00542 -2.39752 D125 -0.50143 -0.00001 -0.00496 0.00463 -0.00033 -0.50176 D126 -0.07422 0.00015 -0.00601 0.00451 -0.00149 -0.07571 D127 0.41434 0.00036 -0.00612 0.00514 -0.00096 0.41338 D128 -0.11183 0.00013 -0.00856 0.00636 -0.00222 -0.11405 D129 1.83738 -0.00011 -0.00844 -0.00272 -0.01115 1.82624 D130 -1.94879 -0.00029 -0.01058 0.00246 -0.00810 -1.95689 D131 -2.33994 -0.00014 -0.00587 0.00399 -0.00190 -2.34184 D132 -1.91272 0.00002 -0.00692 0.00387 -0.00306 -1.91578 D133 -1.42417 0.00023 -0.00702 0.00450 -0.00252 -1.42669 D134 -1.95034 -0.00001 -0.00947 0.00572 -0.00378 -1.95413 D135 -0.00112 -0.00025 -0.00934 -0.00336 -0.01271 -0.01384 D136 2.49589 -0.00042 -0.01148 0.00182 -0.00967 2.48622 D137 1.41304 0.00033 -0.00517 -0.00057 -0.00574 1.40729 D138 1.84025 0.00050 -0.00621 -0.00069 -0.00690 1.83335 D139 2.32881 0.00071 -0.00632 -0.00006 -0.00637 2.32244 D140 1.80263 0.00047 -0.00877 0.00116 -0.00763 1.79501 D141 -2.53133 0.00023 -0.00864 -0.00792 -0.01656 -2.54789 D142 -0.03432 0.00005 -0.01078 -0.00274 -0.01351 -0.04783 D143 -1.84880 0.00010 0.00520 -0.00779 -0.00260 -1.85141 D144 1.26710 -0.00006 0.00235 -0.00790 -0.00557 1.26153 D145 -1.75400 0.00028 0.00107 -0.00781 -0.00673 -1.76073 D146 1.36191 0.00012 -0.00179 -0.00792 -0.00970 1.35221 D147 -1.42819 0.00023 0.00739 -0.00784 -0.00047 -1.42866 D148 1.68771 0.00007 0.00453 -0.00795 -0.00344 1.68428 D149 -2.23741 -0.00002 0.00681 -0.00776 -0.00096 -2.23838 D150 0.87849 -0.00018 0.00395 -0.00787 -0.00393 0.87456 D151 0.08189 0.00025 0.01056 -0.00173 0.00881 0.09070 D152 -3.08539 0.00009 0.00770 -0.00184 0.00584 -3.07955 D153 2.65605 -0.00023 0.00973 -0.00007 0.00970 2.66575 D154 -0.51123 -0.00039 0.00688 -0.00018 0.00673 -0.50450 D155 1.75002 -0.00049 -0.00691 -0.00103 -0.00791 1.74211 D156 -1.36623 -0.00047 -0.00608 -0.00567 -0.01172 -1.37795 D157 1.89800 -0.00019 -0.00107 -0.00126 -0.00234 1.89566 D158 -1.21824 -0.00017 -0.00024 -0.00591 -0.00615 -1.22439 D159 1.50213 -0.00029 0.00240 -0.00089 0.00151 1.50364 D160 -1.61411 -0.00027 0.00324 -0.00554 -0.00230 -1.61641 D161 2.29625 0.00038 0.00114 -0.00049 0.00065 2.29690 D162 -0.82000 0.00040 0.00197 -0.00513 -0.00316 -0.82315 D163 -0.08015 0.00018 0.00520 0.00716 0.01235 -0.06781 D164 3.08679 0.00020 0.00603 0.00251 0.00854 3.09532 D165 -2.62545 0.00041 0.00540 0.00247 0.00787 -2.61758 D166 0.54149 0.00043 0.00624 -0.00218 0.00406 0.54555 D167 -0.13433 -0.00016 -0.00724 0.00624 -0.00099 -0.13531 D168 3.03012 -0.00001 -0.00454 0.00617 0.00158 3.03171 D169 0.13370 0.00000 0.00153 -0.00834 -0.00682 0.12688 D170 -3.03052 -0.00001 0.00082 -0.00429 -0.00344 -3.03397 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.026034 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-5.548300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329792 -0.846063 -0.677209 2 6 0 -1.449612 0.018513 -1.360676 3 6 0 -1.416569 0.050085 1.352905 4 6 0 -2.318450 -0.826039 0.711292 5 6 0 -1.259911 1.416433 -0.803767 6 1 0 -0.373957 1.888340 -1.237602 7 1 0 -2.116706 2.010462 -1.147344 8 6 0 -1.216747 1.429699 0.753540 9 1 0 -0.295555 1.886248 1.126133 10 1 0 -2.031700 2.056096 1.138494 11 1 0 -1.287411 -0.020200 2.430616 12 1 0 -1.346636 -0.079827 -2.438305 13 6 0 0.422751 -0.963376 0.697287 14 6 0 0.433455 -0.921805 -0.720488 15 6 0 1.432842 0.009618 1.169497 16 6 0 1.439597 0.093723 -1.111865 17 8 0 1.934500 0.691076 0.052012 18 8 0 1.808113 0.271733 2.279840 19 8 0 1.816440 0.434612 -2.200404 20 1 0 0.248608 -1.855997 1.281583 21 1 0 0.310585 -1.785697 -1.360334 22 1 0 -2.837097 -1.646991 -1.209882 23 1 0 -2.816011 -1.611981 1.274678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410439 0.000000 3 C 2.399671 2.713966 0.000000 4 C 1.388692 2.400250 1.411612 0.000000 5 C 2.505903 1.516679 2.557868 2.905958 0.000000 6 H 3.408268 2.160656 3.343195 3.866148 1.093537 7 H 2.902786 2.111489 3.253385 3.397200 1.097731 8 C 2.909468 2.552564 1.517400 2.510754 1.557962 9 H 3.854308 3.317303 2.163237 3.408915 2.207991 10 H 3.436301 3.276648 2.109132 2.927700 2.185682 11 H 3.380413 3.794958 1.087696 2.160670 3.539196 12 H 2.157585 1.086995 3.794080 3.379529 2.217663 13 C 3.078879 2.950434 2.200009 2.744675 3.278415 14 C 2.764624 2.199995 2.943828 3.103570 2.888214 15 C 4.277841 3.835413 2.855594 3.870460 3.622681 16 C 3.909018 2.900878 3.772888 4.277006 3.021892 17 O 4.591160 3.728302 3.651419 4.563318 3.385670 18 O 5.207290 4.891855 3.362575 4.549062 4.497971 19 O 4.599075 3.397849 4.819358 5.211960 3.518309 20 H 3.391900 3.657769 2.532006 2.824152 4.163306 21 H 2.884643 2.520608 3.703353 3.482011 3.609690 22 H 1.087468 2.172961 3.386126 2.152642 3.469440 23 H 2.152418 3.386835 2.174172 1.087509 3.989070 6 7 8 9 10 6 H 0.000000 7 H 1.749352 0.000000 8 C 2.210270 2.181873 0.000000 9 H 2.365036 2.915599 1.093553 0.000000 10 H 2.902083 2.287873 1.097593 1.744477 0.000000 11 H 4.234708 4.196798 2.218059 2.513961 2.556277 12 H 2.502294 2.574664 3.533188 4.204217 4.221963 13 C 3.537064 4.323796 2.901366 2.969887 3.916146 14 C 2.969215 3.909439 3.228854 3.438987 4.289604 15 C 3.547991 4.687260 3.034793 2.551661 4.023938 16 C 2.554494 4.040104 3.510090 3.351497 4.578747 17 O 2.902675 4.426229 3.311807 2.748694 4.332951 18 O 4.443788 5.492993 3.580539 2.891905 4.385291 19 O 2.799670 4.365991 4.349277 4.199240 5.346553 20 H 4.555650 5.142363 3.636193 3.784796 4.530425 21 H 3.739279 4.510868 4.140046 4.475836 5.146825 22 H 4.308874 3.728249 3.993318 4.939655 4.458295 23 H 4.952518 4.413311 3.475781 4.314207 3.753463 11 12 13 14 15 11 H 0.000000 12 H 4.869647 0.000000 13 C 2.611258 3.707199 0.000000 14 C 3.701855 2.613149 1.418425 0.000000 15 C 2.998514 4.555187 1.479859 2.332030 0.000000 16 C 4.471993 3.090738 2.329048 1.482159 2.282921 17 O 4.067479 4.190683 2.332161 2.334797 1.401720 18 O 3.112913 5.686557 2.439097 3.509442 1.200997 19 O 5.593486 3.213456 3.506187 2.437758 3.418186 20 H 2.655143 4.420085 1.080972 2.217019 2.212576 21 H 4.476815 2.611206 2.218693 1.082039 3.298888 22 H 4.277991 2.487268 3.838129 3.385545 5.161218 23 H 2.491301 4.277009 3.353156 3.875057 4.549000 16 17 18 19 20 16 C 0.000000 17 O 1.398702 0.000000 18 O 3.416307 2.270471 0.000000 19 O 1.201305 2.270041 4.483211 0.000000 20 H 3.308845 3.292667 2.820605 4.453001 0.000000 21 H 2.206496 3.281193 4.441450 2.811244 2.643578 22 H 4.618421 5.461417 6.118631 5.193228 3.971480 23 H 5.168677 5.419073 5.093256 6.142015 3.074327 21 22 23 21 H 0.000000 22 H 3.154327 0.000000 23 H 4.092563 2.484896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372694 0.590100 -0.727391 2 6 0 -1.428621 1.332289 0.012351 3 6 0 -1.314763 -1.375638 0.152994 4 6 0 -2.319572 -0.795471 -0.651006 5 6 0 -1.080997 0.842555 1.405058 6 1 0 -0.164208 1.318191 1.764348 7 1 0 -1.882008 1.191221 2.069758 8 6 0 -0.992088 -0.711136 1.478446 9 1 0 -0.018718 -1.040726 1.852317 10 1 0 -1.727301 -1.087625 2.201237 11 1 0 -1.162640 -2.451957 0.114539 12 1 0 -1.367176 2.406689 -0.140781 13 6 0 0.391656 -0.721135 -1.071668 14 6 0 0.365920 0.696933 -1.090340 15 6 0 1.509119 -1.125205 -0.189631 16 6 0 1.459058 1.157136 -0.201488 17 8 0 2.045637 0.033172 0.389272 18 8 0 1.940908 -2.213440 0.078134 19 8 0 1.837449 2.268507 0.053085 20 1 0 0.143912 -1.348412 -1.916445 21 1 0 0.137013 1.294753 -1.962706 22 1 0 -2.974344 1.074355 -1.492963 23 1 0 -2.878587 -1.404980 -1.357176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058501 0.8598390 0.6601871 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3799691522 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680919584 A.U. after 10 cycles Convg = 0.9188D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086973 -0.000000918 0.001077677 2 6 0.008980367 -0.004482099 0.003248584 3 6 0.007814172 -0.005625673 -0.003541621 4 6 0.000785508 0.000214235 -0.001211668 5 6 -0.000518261 0.000032170 0.000546467 6 1 -0.000109384 0.000105449 0.000091042 7 1 0.000302733 0.000214604 -0.000168584 8 6 0.000315468 0.000101889 0.000300997 9 1 0.000090284 -0.000163420 0.000160918 10 1 -0.000046294 0.000233271 -0.000451380 11 1 0.000162568 -0.000068569 -0.000134013 12 1 0.000192418 0.000037488 -0.000335393 13 6 -0.009686571 0.005040342 0.003418805 14 6 -0.009831777 0.003730447 -0.003761880 15 6 0.000933456 0.000067966 -0.001532230 16 6 0.000079563 -0.000809486 0.000735683 17 8 -0.000261932 0.000584875 0.000436518 18 8 0.000012107 0.000041127 0.001300330 19 8 0.000310482 0.000514821 -0.001200361 20 1 0.000553637 0.000060488 0.000876326 21 1 -0.000215674 0.000182904 0.000004948 22 1 0.000042912 -0.000103157 -0.000022975 23 1 0.000007245 0.000091246 0.000161810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831777 RMS 0.002655900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003153231 RMS 0.000510984 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 DE= -3.33D-05 DEPred=-5.55D-05 R= 6.00D-01 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.3732D+00 4.2838D-01 Trust test= 6.00D-01 RLast= 1.43D-01 DXMaxT set to 8.16D-01 ITU= 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00249 0.00377 0.00510 0.00569 Eigenvalues --- 0.00600 0.00647 0.00701 0.00785 0.00976 Eigenvalues --- 0.01094 0.01301 0.01334 0.01666 0.01812 Eigenvalues --- 0.02038 0.02046 0.02176 0.02305 0.02430 Eigenvalues --- 0.02682 0.02717 0.02811 0.02979 0.03073 Eigenvalues --- 0.03233 0.03617 0.03922 0.04947 0.05153 Eigenvalues --- 0.05352 0.05912 0.08865 0.08941 0.09118 Eigenvalues --- 0.09873 0.10356 0.13594 0.14736 0.17693 Eigenvalues --- 0.19670 0.22712 0.23157 0.23759 0.25181 Eigenvalues --- 0.26033 0.27771 0.28424 0.28650 0.29056 Eigenvalues --- 0.29517 0.29944 0.30204 0.32776 0.36167 Eigenvalues --- 0.40056 0.40174 0.44900 0.49395 0.88246 Eigenvalues --- 1.074411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.47716573D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60460 0.23918 0.26229 -0.10607 Iteration 1 RMS(Cart)= 0.00319241 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66534 0.00055 0.00088 -0.00074 0.00014 2.66549 R2 2.62425 -0.00117 -0.00025 -0.00026 -0.00051 2.62374 R3 5.22438 -0.00156 -0.00147 -0.00417 -0.00564 5.21874 R4 5.45118 -0.00064 -0.00568 -0.01136 -0.01705 5.43414 R5 2.05502 0.00007 0.00000 0.00005 0.00005 2.05507 R6 2.86611 0.00051 -0.00024 0.00032 0.00009 2.86620 R7 2.05412 0.00096 -0.00087 0.00088 0.00001 2.05413 R8 4.15739 -0.00315 0.00000 0.00000 -0.00001 4.15738 R9 4.76326 -0.00171 -0.00419 -0.00177 -0.00595 4.75731 R10 2.66756 0.00007 0.00058 -0.00192 -0.00132 2.66624 R11 2.86747 0.00063 0.00022 -0.00070 -0.00047 2.86700 R12 2.05545 0.00064 0.00049 -0.00096 -0.00046 2.05499 R13 4.15741 -0.00311 0.00000 0.00000 -0.00001 4.15740 R14 4.78480 -0.00165 0.00420 -0.00412 0.00008 4.78488 R15 5.18668 -0.00162 0.00110 0.00008 0.00118 5.18786 R16 5.33687 -0.00049 0.00574 0.00296 0.00871 5.34558 R17 2.05509 0.00001 0.00003 -0.00001 0.00002 2.05511 R18 2.06648 -0.00008 0.00013 -0.00007 0.00006 2.06655 R19 2.07441 -0.00007 0.00008 -0.00015 -0.00007 2.07434 R20 2.94412 -0.00068 -0.00046 0.00071 0.00025 2.94438 R21 5.45793 -0.00160 0.00171 0.00176 0.00348 5.46142 R22 2.06652 0.00007 0.00004 0.00006 0.00010 2.06661 R23 2.07415 0.00001 0.00010 -0.00002 0.00008 2.07423 R24 5.48279 -0.00168 -0.00143 -0.00624 -0.00767 5.47512 R25 4.93456 -0.00189 0.00064 -0.00024 0.00040 4.93497 R26 4.93814 -0.00174 0.00138 -0.00207 -0.00069 4.93745 R27 2.68043 0.00097 0.00046 -0.00006 0.00039 2.68082 R28 2.79653 0.00045 0.00078 0.00035 0.00112 2.79765 R29 2.04274 0.00108 0.00018 0.00064 0.00083 2.04357 R30 2.80087 0.00034 -0.00030 -0.00006 -0.00037 2.80051 R31 2.04476 0.00080 -0.00076 0.00023 -0.00053 2.04423 R32 2.64887 0.00014 -0.00132 -0.00154 -0.00286 2.64601 R33 2.26956 0.00121 -0.00034 0.00045 0.00011 2.26967 R34 2.64316 0.00075 0.00074 -0.00020 0.00055 2.64371 R35 2.27014 0.00133 -0.00010 0.00004 -0.00007 2.27007 A1 2.06074 -0.00014 -0.00078 0.00000 -0.00078 2.05996 A2 2.10044 0.00013 -0.00037 0.00073 0.00037 2.10081 A3 1.57868 0.00016 -0.00098 0.00048 -0.00050 1.57818 A4 1.80699 0.00022 -0.00042 -0.00013 -0.00055 1.80644 A5 2.09924 -0.00005 0.00133 -0.00107 0.00026 2.09950 A6 2.02464 0.00018 0.00059 -0.00288 -0.00229 2.02235 A7 1.64195 -0.00004 0.00040 -0.00366 -0.00326 1.63869 A8 2.05455 -0.00023 -0.00086 0.00047 -0.00038 2.05418 A9 2.07609 -0.00015 -0.00035 0.00049 0.00013 2.07622 A10 2.02146 -0.00020 0.00067 0.00041 0.00107 2.02253 A11 2.18016 0.00068 0.00130 0.00165 0.00294 2.18310 A12 1.43964 0.00011 0.00080 0.00012 0.00092 1.44056 A13 2.05884 -0.00018 0.00056 0.00156 0.00213 2.06097 A14 2.07843 -0.00003 -0.00028 0.00054 0.00026 2.07869 A15 2.02026 -0.00036 -0.00020 -0.00108 -0.00129 2.01897 A16 2.19778 0.00064 -0.00128 -0.00263 -0.00392 2.19386 A17 1.47181 0.00006 0.00021 -0.00241 -0.00220 1.46961 A18 2.05854 0.00000 0.00083 0.00054 0.00137 2.05991 A19 1.57313 0.00025 0.00108 -0.00032 0.00076 1.57389 A20 1.77631 0.00037 0.00061 0.00178 0.00239 1.77870 A21 2.09881 -0.00006 0.00113 -0.00020 0.00092 2.09973 A22 2.10063 0.00000 -0.00152 -0.00029 -0.00180 2.09883 A23 2.00802 0.00015 0.00065 0.00090 0.00155 2.00957 A24 1.61851 -0.00012 0.00097 0.00086 0.00183 1.62034 A25 1.93201 -0.00012 -0.00021 0.00063 0.00043 1.93244 A26 1.86108 0.00040 -0.00066 0.00007 -0.00062 1.86046 A27 1.95881 -0.00020 0.00039 0.00047 0.00087 1.95968 A28 1.84903 -0.00012 -0.00009 -0.00175 -0.00184 1.84719 A29 1.95028 0.00004 -0.00034 -0.00083 -0.00118 1.94909 A30 1.45635 0.00020 0.00370 0.00068 0.00438 1.46072 A31 1.90696 0.00004 0.00088 0.00135 0.00225 1.90922 A32 2.70157 -0.00020 -0.00047 -0.00071 -0.00117 2.70040 A33 1.53261 0.00010 -0.00324 0.00056 -0.00268 1.52993 A34 1.96431 -0.00016 -0.00015 -0.00077 -0.00092 1.96339 A35 1.93471 -0.00014 -0.00074 -0.00025 -0.00097 1.93374 A36 1.85727 0.00047 0.00089 0.00192 0.00280 1.86007 A37 1.94708 0.00007 0.00063 0.00087 0.00149 1.94857 A38 1.91226 -0.00013 -0.00089 -0.00177 -0.00268 1.90958 A39 1.56005 0.00019 0.00333 -0.00058 0.00275 1.56280 A40 1.84180 -0.00008 0.00028 0.00007 0.00038 1.84218 A41 1.44541 0.00012 -0.00420 -0.00198 -0.00617 1.43924 A42 2.68392 -0.00008 0.00020 0.00363 0.00385 2.68778 A43 1.86573 -0.00008 -0.00262 0.00129 -0.00134 1.86440 A44 1.74435 0.00006 0.00119 -0.00078 0.00041 1.74476 A45 0.92011 0.00038 0.00037 0.00064 0.00101 0.92112 A46 0.82909 0.00042 -0.00003 -0.00039 -0.00042 0.82867 A47 1.58197 -0.00024 -0.00207 -0.00117 -0.00324 1.57873 A48 2.27466 0.00021 0.00113 -0.00177 -0.00063 2.27403 A49 0.82185 0.00042 0.00018 0.00010 0.00028 0.82213 A50 1.57027 -0.00015 -0.00256 0.00372 0.00117 1.57144 A51 1.40728 -0.00021 0.00058 -0.00406 -0.00346 1.40381 A52 2.18901 0.00061 0.00250 -0.00236 0.00011 2.18912 A53 2.28875 0.00021 -0.00259 0.00118 -0.00143 2.28732 A54 1.56852 -0.00006 0.00125 0.00124 0.00250 1.57103 A55 1.40398 0.00014 0.00190 -0.00439 -0.00249 1.40149 A56 1.86975 -0.00003 -0.00053 0.00013 -0.00040 1.86935 A57 2.17208 -0.00004 0.00106 0.00166 0.00271 2.17479 A58 2.07192 -0.00014 -0.00118 -0.00055 -0.00173 2.07019 A59 0.91759 0.00041 -0.00019 0.00024 0.00005 0.91764 A60 0.82385 0.00052 -0.00003 0.00070 0.00067 0.82452 A61 1.54841 -0.00018 0.00188 0.00122 0.00309 1.55150 A62 2.29676 0.00018 0.00212 -0.00209 0.00005 2.29681 A63 1.87227 0.00000 0.00261 -0.00103 0.00158 1.87385 A64 1.78375 -0.00006 0.00160 -0.00316 -0.00155 1.78221 A65 0.82412 0.00048 -0.00028 0.00026 -0.00002 0.82410 A66 1.61894 -0.00013 0.00230 -0.00349 -0.00118 1.61776 A67 1.40574 -0.00025 0.00242 -0.00133 0.00110 1.40684 A68 2.16849 0.00065 -0.00227 -0.00043 -0.00271 2.16578 A69 2.29345 0.00034 0.00218 -0.00032 0.00184 2.29529 A70 1.63892 -0.00015 0.00140 -0.00449 -0.00309 1.63584 A71 1.36042 0.00018 -0.00181 0.00036 -0.00144 1.35897 A72 1.86413 -0.00007 -0.00011 -0.00036 -0.00045 1.86368 A73 2.17342 -0.00019 -0.00063 0.00105 0.00042 2.17384 A74 2.05779 0.00001 -0.00042 0.00261 0.00219 2.05998 A75 1.88550 0.00002 0.00056 0.00012 0.00067 1.88617 A76 2.28072 -0.00053 -0.00219 -0.00033 -0.00252 2.27820 A77 2.11661 0.00050 0.00165 0.00020 0.00185 2.11847 A78 1.88924 -0.00006 0.00015 0.00010 0.00023 1.88947 A79 2.27398 0.00006 0.00108 0.00111 0.00219 2.27617 A80 2.11978 0.00000 -0.00126 -0.00119 -0.00244 2.11733 A81 1.90617 0.00012 -0.00041 0.00049 0.00008 1.90625 D1 -0.69423 -0.00077 -0.00043 0.00203 0.00159 -0.69264 D2 2.99657 0.00041 0.00041 -0.00073 -0.00033 2.99625 D3 2.67431 -0.00043 -0.00149 0.00382 0.00233 2.67664 D4 0.08193 0.00075 -0.00066 0.00107 0.00041 0.08234 D5 -0.01044 0.00000 -0.00139 -0.00025 -0.00164 -0.01208 D6 -0.82896 0.00061 -0.00135 0.00038 -0.00097 -0.82993 D7 -1.16389 0.00035 -0.00133 0.00167 0.00034 -1.16354 D8 -2.91363 0.00027 -0.00324 -0.00042 -0.00366 -2.91728 D9 0.79571 -0.00062 -0.00107 0.00174 0.00066 0.79638 D10 -0.02281 -0.00001 -0.00104 0.00237 0.00133 -0.02147 D11 -0.35773 -0.00028 -0.00102 0.00366 0.00265 -0.35508 D12 -2.10747 -0.00035 -0.00292 0.00156 -0.00135 -2.10882 D13 1.10643 -0.00039 -0.00127 0.00315 0.00188 1.10830 D14 0.28790 0.00022 -0.00124 0.00378 0.00255 0.29045 D15 -0.04702 -0.00004 -0.00122 0.00507 0.00386 -0.04316 D16 -1.79676 -0.00012 -0.00312 0.00298 -0.00014 -1.79690 D17 2.90436 -0.00032 -0.00056 -0.00181 -0.00236 2.90200 D18 2.08584 0.00029 -0.00052 -0.00117 -0.00169 2.08415 D19 1.75091 0.00003 -0.00050 0.00012 -0.00038 1.75054 D20 0.00118 -0.00005 -0.00240 -0.00198 -0.00438 -0.00320 D21 -1.60447 0.00006 0.00052 0.00077 0.00129 -1.60318 D22 -2.70064 -0.00016 0.00078 0.00083 0.00161 -2.69903 D23 0.04415 0.00000 0.00201 -0.00459 -0.00258 0.04157 D24 -1.90226 0.00020 -0.00035 -0.00456 -0.00491 -1.90716 D25 2.50767 -0.00003 -0.00064 0.00271 0.00207 2.50975 D26 1.41150 -0.00025 -0.00038 0.00278 0.00240 1.41390 D27 -2.12689 -0.00010 0.00085 -0.00264 -0.00180 -2.12868 D28 2.20989 0.00011 -0.00151 -0.00262 -0.00412 2.20577 D29 2.87096 0.00051 0.00490 -0.00165 0.00324 2.87420 D30 -1.40878 0.00052 0.00432 -0.00336 0.00094 -1.40784 D31 0.67872 0.00071 0.00520 -0.00140 0.00381 0.68253 D32 -0.80285 -0.00062 0.00379 0.00104 0.00483 -0.79802 D33 1.20059 -0.00061 0.00321 -0.00067 0.00253 1.20312 D34 -2.99509 -0.00042 0.00410 0.00130 0.00540 -2.98969 D35 0.92920 -0.00021 0.00618 0.00252 0.00871 0.93791 D36 2.93264 -0.00019 0.00560 0.00081 0.00641 2.93905 D37 -1.26304 -0.00001 0.00649 0.00278 0.00928 -1.25376 D38 1.88884 0.00016 -0.00020 0.00454 0.00434 1.89317 D39 0.69257 0.00073 -0.00099 -0.00121 -0.00221 0.69036 D40 -2.68769 0.00045 0.00122 -0.00103 0.00019 -2.68749 D41 -2.98807 -0.00050 -0.00090 0.00047 -0.00043 -2.98849 D42 -0.08514 -0.00078 0.00132 0.00065 0.00198 -0.08317 D43 -0.63421 -0.00063 0.00561 0.00192 0.00753 -0.62668 D44 -2.82852 -0.00049 0.00546 0.00155 0.00702 -2.82150 D45 1.46051 -0.00058 0.00501 0.00054 0.00551 1.46602 D46 3.02873 0.00046 0.00555 -0.00017 0.00538 3.03411 D47 0.83442 0.00060 0.00540 -0.00054 0.00487 0.83930 D48 -1.15973 0.00050 0.00494 -0.00155 0.00337 -1.15637 D49 1.24227 0.00027 0.00626 0.00582 0.01207 1.25434 D50 -0.95204 0.00041 0.00611 0.00546 0.01156 -0.94048 D51 -2.94620 0.00031 0.00565 0.00444 0.01006 -2.93614 D52 1.60609 -0.00001 0.00037 0.00092 0.00129 1.60739 D53 2.69543 0.00019 0.00040 0.00081 0.00121 2.69664 D54 0.04447 0.00000 0.00200 -0.00466 -0.00265 0.04181 D55 2.02225 -0.00019 -0.00020 -0.00624 -0.00644 2.01581 D56 -2.51525 0.00012 0.00247 0.00079 0.00327 -2.51198 D57 -1.42591 0.00032 0.00251 0.00068 0.00319 -1.42273 D58 2.20631 0.00012 0.00411 -0.00479 -0.00068 2.20563 D59 -2.09909 -0.00006 0.00191 -0.00637 -0.00446 -2.10355 D60 0.97070 -0.00033 -0.00046 0.00610 0.00565 0.97635 D61 -0.03060 -0.00008 -0.00699 -0.00067 -0.00766 -0.03826 D62 2.15698 -0.00033 -0.00759 -0.00091 -0.00849 2.14849 D63 -2.09323 -0.00047 -0.00742 -0.00141 -0.00881 -2.10204 D64 0.72535 -0.00053 -0.00437 0.00151 -0.00285 0.72250 D65 -2.21283 0.00021 -0.00676 -0.00122 -0.00798 -2.22081 D66 -0.02525 -0.00004 -0.00736 -0.00146 -0.00882 -0.03407 D67 2.00772 -0.00019 -0.00719 -0.00196 -0.00913 1.99859 D68 -1.45688 -0.00024 -0.00413 0.00096 -0.00318 -1.46005 D69 2.02990 0.00032 -0.00700 0.00058 -0.00642 2.02348 D70 -2.06570 0.00006 -0.00759 0.00033 -0.00726 -2.07296 D71 -0.03273 -0.00008 -0.00742 -0.00016 -0.00757 -0.04030 D72 2.78585 -0.00013 -0.00437 0.00275 -0.00161 2.78424 D73 -0.78075 0.00047 -0.00405 -0.00018 -0.00423 -0.78498 D74 1.40684 0.00021 -0.00465 -0.00043 -0.00507 1.40176 D75 -2.84338 0.00007 -0.00448 -0.00092 -0.00539 -2.84877 D76 -0.02479 0.00002 -0.00143 0.00199 0.00057 -0.02423 D77 -2.76880 -0.00014 0.00324 -0.00088 0.00236 -2.76644 D78 -1.67313 0.00014 0.00343 -0.00015 0.00329 -1.66984 D79 2.00872 -0.00006 0.00267 -0.00513 -0.00246 2.00627 D80 0.14846 -0.00001 0.00312 -0.00532 -0.00219 0.14627 D81 -1.90091 0.00004 0.00238 -0.00754 -0.00515 -1.90607 D82 -0.78116 -0.00015 0.01103 -0.00426 0.00677 -0.77439 D83 0.31451 0.00013 0.01122 -0.00353 0.00769 0.32220 D84 -2.28682 -0.00007 0.01045 -0.00851 0.00195 -2.28487 D85 2.13610 -0.00002 0.01091 -0.00870 0.00222 2.13832 D86 0.08673 0.00003 0.01016 -0.01092 -0.00075 0.08598 D87 1.55644 -0.00015 0.00348 0.00009 0.00358 1.56002 D88 2.65212 0.00013 0.00367 0.00083 0.00450 2.65662 D89 0.05079 -0.00007 0.00290 -0.00415 -0.00124 0.04954 D90 -1.80947 -0.00002 0.00336 -0.00434 -0.00098 -1.81045 D91 2.42434 0.00003 0.00261 -0.00656 -0.00394 2.42040 D92 -1.53477 0.00012 0.00357 0.00026 0.00383 -1.53095 D93 -2.63710 -0.00007 0.00392 0.00128 0.00519 -2.63190 D94 0.05047 -0.00007 0.00291 -0.00404 -0.00114 0.04933 D95 1.92448 -0.00006 0.00279 -0.00435 -0.00157 1.92291 D96 -2.28709 -0.00027 0.00225 -0.00843 -0.00619 -2.29328 D97 2.79672 0.00008 0.00316 -0.00082 0.00234 2.79905 D98 1.69439 -0.00011 0.00351 0.00020 0.00370 1.69810 D99 -1.90123 -0.00011 0.00250 -0.00512 -0.00263 -1.90386 D100 -0.02721 -0.00010 0.00238 -0.00543 -0.00306 -0.03027 D101 2.04441 -0.00031 0.00184 -0.00951 -0.00768 2.03672 D102 0.86328 0.00008 0.01125 0.00091 0.01218 0.87546 D103 -0.23904 -0.00011 0.01160 0.00193 0.01354 -0.22550 D104 2.44852 -0.00011 0.01059 -0.00339 0.00721 2.45574 D105 -1.96065 -0.00011 0.01047 -0.00370 0.00678 -1.95387 D106 0.11097 -0.00031 0.00993 -0.00778 0.00216 0.11313 D107 -0.48466 -0.00009 -0.00116 0.00442 0.00326 -0.48140 D108 -0.05861 0.00011 -0.00102 0.00672 0.00569 -0.05291 D109 0.43048 0.00032 -0.00135 0.00498 0.00363 0.43411 D110 -0.09695 0.00008 -0.00157 0.00985 0.00828 -0.08867 D111 1.84334 0.00002 0.00187 0.00256 0.00442 1.84776 D112 -1.93979 -0.00034 0.00003 0.00839 0.00842 -1.93137 D113 -0.02234 0.00001 -0.00101 0.00232 0.00132 -0.02102 D114 0.40372 0.00021 -0.00087 0.00463 0.00375 0.40747 D115 0.89281 0.00041 -0.00120 0.00289 0.00168 0.89449 D116 0.36538 0.00018 -0.00141 0.00775 0.00633 0.37171 D117 2.30566 0.00011 0.00203 0.00046 0.00247 2.30814 D118 -1.47746 -0.00025 0.00018 0.00630 0.00647 -1.47099 D119 -0.94239 -0.00037 -0.00137 0.00162 0.00027 -0.94212 D120 -0.51634 -0.00017 -0.00123 0.00392 0.00270 -0.51364 D121 -0.02724 0.00003 -0.00156 0.00219 0.00063 -0.02661 D122 -0.55468 -0.00020 -0.00177 0.00705 0.00528 -0.54939 D123 1.38561 -0.00027 0.00167 -0.00024 0.00143 1.38704 D124 -2.39752 -0.00063 -0.00018 0.00560 0.00543 -2.39209 D125 -0.50176 -0.00010 -0.00139 0.00729 0.00591 -0.49585 D126 -0.07571 0.00010 -0.00125 0.00960 0.00835 -0.06736 D127 0.41338 0.00031 -0.00157 0.00786 0.00628 0.41966 D128 -0.11405 0.00007 -0.00179 0.01272 0.01093 -0.10312 D129 1.82624 0.00000 0.00165 0.00543 0.00707 1.83331 D130 -1.95689 -0.00035 -0.00020 0.01127 0.01107 -1.94582 D131 -2.34184 -0.00011 -0.00121 0.00471 0.00351 -2.33833 D132 -1.91578 0.00010 -0.00108 0.00702 0.00594 -1.90984 D133 -1.42669 0.00030 -0.00140 0.00528 0.00387 -1.42282 D134 -1.95413 0.00006 -0.00162 0.01014 0.00853 -1.94560 D135 -0.01384 0.00000 0.00182 0.00285 0.00467 -0.00917 D136 2.48622 -0.00036 -0.00002 0.00869 0.00867 2.49489 D137 1.40729 0.00029 0.00034 0.00305 0.00340 1.41070 D138 1.83335 0.00049 0.00048 0.00536 0.00583 1.83918 D139 2.32244 0.00070 0.00015 0.00362 0.00377 2.32621 D140 1.79501 0.00046 -0.00007 0.00848 0.00842 1.80343 D141 -2.54789 0.00040 0.00338 0.00119 0.00456 -2.54333 D142 -0.04783 0.00004 0.00153 0.00703 0.00856 -0.03927 D143 -1.85141 0.00017 0.00253 -0.00524 -0.00272 -1.85412 D144 1.26153 0.00003 0.00289 -0.00570 -0.00281 1.25872 D145 -1.76073 0.00035 0.00280 -0.00156 0.00123 -1.75949 D146 1.35221 0.00022 0.00315 -0.00202 0.00114 1.35335 D147 -1.42866 0.00032 0.00241 -0.00675 -0.00435 -1.43301 D148 1.68428 0.00018 0.00277 -0.00720 -0.00444 1.67983 D149 -2.23838 -0.00010 0.00242 -0.00595 -0.00352 -2.24190 D150 0.87456 -0.00023 0.00278 -0.00640 -0.00362 0.87094 D151 0.09070 0.00009 -0.00002 -0.00411 -0.00413 0.08657 D152 -3.07955 -0.00004 0.00034 -0.00456 -0.00423 -3.08377 D153 2.66575 -0.00024 -0.00058 -0.00167 -0.00225 2.66350 D154 -0.50450 -0.00037 -0.00022 -0.00213 -0.00235 -0.50685 D155 1.74211 -0.00030 0.00081 -0.00033 0.00047 1.74258 D156 -1.37795 -0.00020 0.00268 -0.00113 0.00154 -1.37640 D157 1.89566 -0.00012 0.00058 -0.00320 -0.00263 1.89304 D158 -1.22439 -0.00003 0.00245 -0.00400 -0.00155 -1.22595 D159 1.50364 -0.00028 0.00024 -0.00465 -0.00440 1.49924 D160 -1.61641 -0.00018 0.00212 -0.00545 -0.00333 -1.61974 D161 2.29690 0.00021 0.00015 -0.00337 -0.00322 2.29368 D162 -0.82315 0.00030 0.00203 -0.00418 -0.00215 -0.82530 D163 -0.06781 -0.00007 -0.00294 -0.00062 -0.00356 -0.07137 D164 3.09532 0.00002 -0.00107 -0.00142 -0.00249 3.09284 D165 -2.61758 0.00034 -0.00114 -0.00543 -0.00658 -2.62416 D166 0.54555 0.00043 0.00073 -0.00623 -0.00551 0.54004 D167 -0.13531 -0.00015 -0.00184 0.00374 0.00190 -0.13341 D168 3.03171 -0.00001 -0.00207 0.00415 0.00207 3.03378 D169 0.12688 0.00015 0.00296 -0.00194 0.00102 0.12790 D170 -3.03397 0.00006 0.00132 -0.00119 0.00013 -3.03384 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.019376 0.001800 NO RMS Displacement 0.003194 0.001200 NO Predicted change in Energy=-2.206654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328483 -0.846617 -0.680235 2 6 0 -1.448783 0.020316 -1.361488 3 6 0 -1.418566 0.047693 1.352354 4 6 0 -2.318551 -0.827250 0.708016 5 6 0 -1.261229 1.417230 -0.801202 6 1 0 -0.377494 1.892894 -1.235544 7 1 0 -2.119263 2.010148 -1.143492 8 6 0 -1.213530 1.427632 0.756130 9 1 0 -0.289091 1.877978 1.128385 10 1 0 -2.024432 2.058952 1.141716 11 1 0 -1.291683 -0.023606 2.430022 12 1 0 -1.343637 -0.076818 -2.439020 13 6 0 0.423409 -0.962250 0.698784 14 6 0 0.431806 -0.923571 -0.719293 15 6 0 1.431675 0.015432 1.167052 16 6 0 1.438821 0.089625 -1.113720 17 8 0 1.933100 0.691814 0.048275 18 8 0 1.803504 0.281987 2.277562 19 8 0 1.817968 0.428206 -2.202140 20 1 0 0.253121 -1.852984 1.287884 21 1 0 0.303112 -1.787566 -1.357378 22 1 0 -2.833167 -1.648476 -1.214051 23 1 0 -2.817870 -1.612106 1.271382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410515 0.000000 3 C 2.399825 2.714149 0.000000 4 C 1.388421 2.399523 1.410911 0.000000 5 C 2.505727 1.516728 2.556988 2.904024 0.000000 6 H 3.408761 2.161034 3.344520 3.865787 1.093571 7 H 2.901636 2.111042 3.251377 3.393910 1.097696 8 C 2.911782 2.553466 1.517153 2.511549 1.558097 9 H 3.854043 3.315910 2.162364 3.407884 2.209219 10 H 3.443005 3.279243 2.111067 2.933388 2.183853 11 H 3.380237 3.795018 1.087452 2.160002 3.538042 12 H 2.157739 1.086998 3.794158 3.378970 2.218427 13 C 3.080256 2.952162 2.200002 2.745297 3.278702 14 C 2.761638 2.199990 2.942609 3.100153 2.890057 15 C 4.277194 3.832829 2.856440 3.871050 3.618120 16 C 3.906026 2.899043 3.774644 4.275187 3.024975 17 O 4.588964 3.724980 3.653653 4.562823 3.384018 18 O 5.205346 4.887589 3.360451 4.548100 4.490006 19 O 4.597220 3.397754 4.822279 5.211139 3.524522 20 H 3.398669 3.664001 2.532048 2.828758 4.165554 21 H 2.875622 2.517457 3.697972 3.472920 3.609323 22 H 1.087494 2.173275 3.385930 2.152575 3.469868 23 H 2.152738 3.386917 2.172450 1.087520 3.986930 6 7 8 9 10 6 H 0.000000 7 H 1.748136 0.000000 8 C 2.209568 2.183630 0.000000 9 H 2.365629 2.920346 1.093605 0.000000 10 H 2.896782 2.287695 1.097635 1.744803 0.000000 11 H 4.236164 4.194168 2.216780 2.513060 2.556111 12 H 2.502309 2.575930 3.534018 4.202341 4.224531 13 C 3.540468 4.323692 2.897308 2.959579 3.913537 14 C 2.975560 3.910832 3.226788 3.432533 4.288578 15 C 3.545479 4.682592 3.026595 2.536062 4.015133 16 C 2.562347 4.043421 3.510209 3.348272 4.578139 17 O 2.903382 4.424924 3.308137 2.740758 4.327440 18 O 4.437757 5.484364 3.567878 2.871715 4.370451 19 O 2.810636 4.373221 4.352034 4.199279 5.348341 20 H 4.560369 5.144277 3.632667 3.773528 4.529002 21 H 3.744844 4.509577 4.135773 4.468326 5.143796 22 H 4.309535 3.728293 3.995908 4.939150 4.466398 23 H 4.952286 4.409126 3.475542 4.312291 3.758061 11 12 13 14 15 11 H 0.000000 12 H 4.869610 0.000000 13 C 2.611471 3.708403 0.000000 14 C 3.701154 2.612786 1.418629 0.000000 15 C 3.002215 4.551332 1.480452 2.332330 0.000000 16 C 4.475107 3.086454 2.328663 1.481964 2.281990 17 O 4.072318 4.185025 2.332007 2.335062 1.400208 18 O 3.113970 5.681494 2.438304 3.509425 1.201058 19 O 5.597410 3.210437 3.506212 2.438767 3.416294 20 H 2.652833 4.426536 1.081409 2.219121 2.212368 21 H 4.472061 2.609289 2.218878 1.081759 3.301092 22 H 4.277341 2.487842 3.838636 3.380876 5.160147 23 H 2.488981 4.277564 3.355007 3.872629 4.551747 16 17 18 19 20 16 C 0.000000 17 O 1.398991 0.000000 18 O 3.416253 2.270347 0.000000 19 O 1.201270 2.268725 4.482111 0.000000 20 H 3.308673 3.291651 2.818023 4.453409 0.000000 21 H 2.207499 3.283299 4.443761 2.813905 2.646544 22 H 4.613127 5.457813 6.116924 5.188640 3.978275 23 H 5.167593 5.419940 5.094809 6.141598 3.080467 21 22 23 21 H 0.000000 22 H 3.142631 0.000000 23 H 4.084323 2.485746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370881 0.599332 -0.723547 2 6 0 -1.425051 1.334664 0.020928 3 6 0 -1.318728 -1.374517 0.145966 4 6 0 -2.321432 -0.786449 -0.653678 5 6 0 -1.079026 0.834921 1.410528 6 1 0 -0.162942 1.308116 1.774907 7 1 0 -1.880130 1.180679 2.076575 8 6 0 -0.988377 -0.719248 1.473838 9 1 0 -0.012608 -1.051866 1.838823 10 1 0 -1.718950 -1.097979 2.200219 11 1 0 -1.170775 -2.450958 0.101969 12 1 0 -1.359709 2.409610 -0.126674 13 6 0 0.390630 -0.719395 -1.074246 14 6 0 0.364598 0.698914 -1.089448 15 6 0 1.506849 -1.124993 -0.190342 16 6 0 1.459894 1.156483 -0.202220 17 8 0 2.045033 0.031093 0.387937 18 8 0 1.934154 -2.215140 0.077103 19 8 0 1.842408 2.265974 0.054223 20 1 0 0.145197 -1.347267 -1.919814 21 1 0 0.130071 1.298952 -1.958444 22 1 0 -2.970001 1.089017 -1.487685 23 1 0 -2.883765 -1.391982 -1.360650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061156 0.8604366 0.6606226 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5347684860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.680944924 A.U. after 9 cycles Convg = 0.9579D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206087 0.000208859 0.000810282 2 6 0.008817163 -0.004695680 0.003502691 3 6 0.008137254 -0.005126931 -0.003381707 4 6 0.000289243 -0.000008721 -0.000856645 5 6 -0.000052017 0.000108844 0.000278560 6 1 0.000009105 -0.000017769 0.000034481 7 1 0.000151261 0.000204379 0.000061831 8 6 -0.000142374 0.000258933 -0.000089232 9 1 -0.000065844 -0.000022675 0.000033590 10 1 -0.000006337 0.000071926 -0.000189820 11 1 0.000157403 -0.000165404 0.000038318 12 1 0.000199747 0.000096207 -0.000327158 13 6 -0.009664405 0.005067221 0.003369368 14 6 -0.009573639 0.003721645 -0.003453834 15 6 0.000532737 -0.000662795 -0.001224172 16 6 0.000247315 -0.000453585 0.000505404 17 8 -0.000133674 0.000724859 0.000468892 18 8 0.000239997 0.000246994 0.001341288 19 8 0.000086264 0.000237622 -0.001350219 20 1 0.000475869 0.000219031 0.000515785 21 1 0.000051702 0.000064291 -0.000097826 22 1 -0.000002126 -0.000039754 -0.000022416 23 1 0.000039269 -0.000037498 0.000032539 ------------------------------------------------------------------- Cartesian Forces: Max 0.009664405 RMS 0.002620462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003149868 RMS 0.000503015 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 24 DE= -2.53D-05 DEPred=-2.21D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.3732D+00 2.1392D-01 Trust test= 1.15D+00 RLast= 7.13D-02 DXMaxT set to 8.16D-01 ITU= 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00084 0.00228 0.00384 0.00525 0.00579 Eigenvalues --- 0.00607 0.00642 0.00703 0.00808 0.01026 Eigenvalues --- 0.01116 0.01302 0.01428 0.01638 0.01758 Eigenvalues --- 0.02022 0.02045 0.02177 0.02313 0.02320 Eigenvalues --- 0.02688 0.02713 0.02890 0.02927 0.03121 Eigenvalues --- 0.03251 0.03639 0.03878 0.05019 0.05107 Eigenvalues --- 0.05265 0.06063 0.08852 0.08940 0.09228 Eigenvalues --- 0.09879 0.10789 0.13510 0.15358 0.17371 Eigenvalues --- 0.19492 0.22866 0.23164 0.24732 0.25177 Eigenvalues --- 0.25921 0.27522 0.28434 0.28664 0.29008 Eigenvalues --- 0.29537 0.29930 0.30541 0.32750 0.36153 Eigenvalues --- 0.40056 0.40175 0.44724 0.48819 0.88781 Eigenvalues --- 0.992331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.25041539D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71694 -0.44889 -0.16018 -0.21958 0.11172 Iteration 1 RMS(Cart)= 0.00680515 RMS(Int)= 0.00003851 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66549 0.00043 -0.00057 0.00036 -0.00020 2.66529 R2 2.62374 -0.00107 -0.00033 -0.00082 -0.00115 2.62258 R3 5.21874 -0.00153 -0.00325 -0.00361 -0.00688 5.21186 R4 5.43414 -0.00056 -0.00844 -0.01277 -0.02122 5.41292 R5 2.05507 0.00004 0.00004 0.00006 0.00010 2.05517 R6 2.86620 0.00051 0.00019 0.00012 0.00033 2.86653 R7 2.05413 0.00097 0.00059 -0.00064 -0.00003 2.05410 R8 4.15738 -0.00315 0.00000 0.00000 0.00000 4.15737 R9 4.75731 -0.00165 -0.00169 -0.00272 -0.00438 4.75292 R10 2.66624 0.00028 -0.00158 0.00081 -0.00076 2.66547 R11 2.86700 0.00061 -0.00037 -0.00011 -0.00046 2.86654 R12 2.05499 0.00075 -0.00062 -0.00097 -0.00156 2.05342 R13 4.15740 -0.00303 -0.00001 0.00000 -0.00002 4.15738 R14 4.78488 -0.00166 -0.00188 -0.00210 -0.00396 4.78091 R15 5.18786 -0.00152 -0.00020 -0.00051 -0.00074 5.18712 R16 5.34558 -0.00052 0.00302 0.00461 0.00766 5.35324 R17 2.05511 0.00002 0.00000 0.00005 0.00004 2.05516 R18 2.06655 -0.00001 -0.00008 0.00019 0.00011 2.06666 R19 2.07434 -0.00003 -0.00012 0.00010 -0.00002 2.07432 R20 2.94438 -0.00070 0.00047 -0.00129 -0.00080 2.94358 R21 5.46142 -0.00159 0.00084 -0.00513 -0.00430 5.45711 R22 2.06661 -0.00005 0.00001 0.00007 0.00008 2.06669 R23 2.07423 -0.00002 -0.00004 0.00006 0.00003 2.07426 R24 5.47512 -0.00154 -0.00453 0.00295 -0.00160 5.47352 R25 4.93497 -0.00179 -0.00035 -0.00313 -0.00349 4.93148 R26 4.93745 -0.00177 -0.00146 0.00388 0.00244 4.93989 R27 2.68082 0.00094 -0.00013 -0.00070 -0.00084 2.67998 R28 2.79765 0.00031 0.00036 0.00051 0.00087 2.79852 R29 2.04357 0.00085 0.00064 0.00010 0.00076 2.04433 R30 2.80051 0.00031 0.00001 -0.00062 -0.00060 2.79990 R31 2.04423 0.00082 0.00002 -0.00037 -0.00035 2.04388 R32 2.64601 0.00044 -0.00102 -0.00242 -0.00345 2.64256 R33 2.26967 0.00137 0.00059 0.00043 0.00103 2.27070 R34 2.64371 0.00086 0.00012 0.00065 0.00077 2.64448 R35 2.27007 0.00132 0.00004 -0.00016 -0.00012 2.26995 A1 2.05996 -0.00012 -0.00007 0.00022 0.00012 2.06008 A2 2.10081 0.00014 0.00067 -0.00221 -0.00154 2.09927 A3 1.57818 0.00020 0.00019 -0.00092 -0.00076 1.57742 A4 1.80644 0.00025 -0.00013 -0.00225 -0.00241 1.80402 A5 2.09950 -0.00010 -0.00085 0.00235 0.00152 2.10101 A6 2.02235 0.00017 -0.00201 0.00046 -0.00155 2.02080 A7 1.63869 -0.00005 -0.00254 -0.00039 -0.00292 1.63577 A8 2.05418 -0.00020 0.00047 0.00296 0.00344 2.05761 A9 2.07622 -0.00014 0.00043 -0.00006 0.00037 2.07659 A10 2.02253 -0.00025 0.00022 -0.00195 -0.00172 2.02081 A11 2.18310 0.00069 0.00095 -0.00162 -0.00070 2.18240 A12 1.44056 0.00011 0.00001 0.00441 0.00444 1.44500 A13 2.06097 -0.00021 0.00131 -0.00040 0.00091 2.06187 A14 2.07869 -0.00012 0.00054 -0.00070 -0.00016 2.07853 A15 2.01897 -0.00023 -0.00099 0.00139 0.00041 2.01938 A16 2.19386 0.00063 -0.00206 0.00112 -0.00101 2.19285 A17 1.46961 0.00006 -0.00179 -0.00465 -0.00644 1.46317 A18 2.05991 -0.00008 0.00050 -0.00037 0.00012 2.06002 A19 1.57389 0.00019 -0.00007 0.00111 0.00103 1.57492 A20 1.77870 0.00027 0.00138 0.00396 0.00531 1.78401 A21 2.09973 -0.00007 -0.00042 0.00251 0.00209 2.10182 A22 2.09883 0.00008 -0.00010 -0.00156 -0.00166 2.09717 A23 2.00957 0.00017 0.00031 -0.00027 0.00004 2.00961 A24 1.62034 -0.00006 0.00029 -0.00011 0.00020 1.62054 A25 1.93244 -0.00014 0.00047 -0.00045 0.00002 1.93246 A26 1.86046 0.00041 0.00015 0.00186 0.00206 1.86252 A27 1.95968 -0.00019 0.00035 0.00047 0.00075 1.96044 A28 1.84719 -0.00008 -0.00128 -0.00085 -0.00212 1.84506 A29 1.94909 0.00007 -0.00060 0.00049 -0.00009 1.94901 A30 1.46072 0.00017 0.00060 -0.00700 -0.00638 1.45434 A31 1.90922 -0.00004 0.00087 -0.00155 -0.00072 1.90850 A32 2.70040 -0.00020 -0.00021 0.00202 0.00175 2.70215 A33 1.52993 0.00016 0.00015 0.00580 0.00593 1.53586 A34 1.96339 -0.00016 -0.00063 0.00006 -0.00061 1.96278 A35 1.93374 -0.00012 -0.00012 -0.00005 -0.00018 1.93356 A36 1.86007 0.00038 0.00153 -0.00046 0.00109 1.86116 A37 1.94857 0.00002 0.00063 -0.00069 -0.00004 1.94853 A38 1.90958 0.00001 -0.00144 0.00150 0.00009 1.90967 A39 1.56280 0.00013 -0.00019 -0.00545 -0.00567 1.55713 A40 1.84218 -0.00010 0.00008 -0.00034 -0.00028 1.84190 A41 1.43924 0.00018 -0.00166 0.00556 0.00390 1.44315 A42 2.68778 -0.00019 0.00273 0.00034 0.00302 2.69080 A43 1.86440 -0.00003 0.00058 0.00063 0.00117 1.86556 A44 1.74476 0.00005 -0.00049 0.00234 0.00185 1.74661 A45 0.92112 0.00038 0.00053 -0.00026 0.00028 0.92140 A46 0.82867 0.00044 -0.00023 0.00009 -0.00013 0.82853 A47 1.57873 -0.00019 -0.00100 -0.00210 -0.00311 1.57561 A48 2.27403 0.00024 -0.00120 0.00213 0.00092 2.27494 A49 0.82213 0.00045 0.00007 0.00007 0.00015 0.82228 A50 1.57144 -0.00013 0.00227 0.00327 0.00552 1.57696 A51 1.40381 -0.00016 -0.00284 0.00055 -0.00227 1.40155 A52 2.18912 0.00061 -0.00114 -0.00239 -0.00359 2.18553 A53 2.28732 0.00027 0.00052 0.00092 0.00137 2.28869 A54 1.57103 -0.00006 0.00082 0.00436 0.00519 1.57622 A55 1.40149 0.00013 -0.00264 -0.00426 -0.00688 1.39461 A56 1.86935 -0.00001 0.00007 -0.00011 -0.00004 1.86932 A57 2.17479 -0.00009 0.00145 0.00207 0.00355 2.17834 A58 2.07019 -0.00016 -0.00086 -0.00299 -0.00388 2.06631 A59 0.91764 0.00040 0.00026 0.00179 0.00207 0.91971 A60 0.82452 0.00050 0.00053 0.00001 0.00055 0.82507 A61 1.55150 -0.00019 0.00101 0.00220 0.00321 1.55471 A62 2.29681 0.00015 -0.00135 0.00004 -0.00134 2.29547 A63 1.87385 -0.00005 -0.00044 -0.00031 -0.00078 1.87306 A64 1.78221 -0.00007 -0.00213 -0.00153 -0.00366 1.77855 A65 0.82410 0.00047 0.00020 -0.00030 -0.00010 0.82401 A66 1.61776 -0.00016 -0.00210 -0.00307 -0.00519 1.61257 A67 1.40684 -0.00024 -0.00093 -0.00028 -0.00118 1.40565 A68 2.16578 0.00067 -0.00052 0.00011 -0.00041 2.16537 A69 2.29529 0.00030 0.00004 -0.00074 -0.00077 2.29452 A70 1.63584 -0.00021 -0.00308 -0.00369 -0.00676 1.62908 A71 1.35897 0.00022 -0.00001 0.00126 0.00128 1.36026 A72 1.86368 0.00003 -0.00020 0.00007 -0.00014 1.86353 A73 2.17384 -0.00019 0.00078 0.00100 0.00180 2.17564 A74 2.05998 -0.00007 0.00165 0.00100 0.00262 2.06260 A75 1.88617 0.00001 0.00011 0.00013 0.00023 1.88640 A76 2.27820 -0.00022 -0.00018 -0.00245 -0.00262 2.27558 A77 2.11847 0.00021 0.00005 0.00235 0.00240 2.12087 A78 1.88947 -0.00013 0.00003 -0.00045 -0.00041 1.88905 A79 2.27617 -0.00035 0.00059 0.00014 0.00072 2.27689 A80 2.11733 0.00047 -0.00060 0.00027 -0.00034 2.11700 A81 1.90625 0.00007 0.00021 0.00036 0.00057 1.90682 D1 -0.69264 -0.00080 0.00161 0.00247 0.00409 -0.68855 D2 2.99625 0.00044 -0.00063 0.00123 0.00059 2.99684 D3 2.67664 -0.00044 0.00297 0.00040 0.00339 2.68003 D4 0.08234 0.00079 0.00074 -0.00084 -0.00011 0.08223 D5 -0.01208 0.00002 -0.00025 0.00412 0.00387 -0.00821 D6 -0.82993 0.00063 0.00005 0.00289 0.00294 -0.82700 D7 -1.16354 0.00041 0.00095 0.00480 0.00578 -1.15776 D8 -2.91728 0.00033 -0.00014 0.00162 0.00148 -2.91580 D9 0.79638 -0.00061 0.00120 0.00482 0.00602 0.80240 D10 -0.02147 0.00000 0.00150 0.00359 0.00508 -0.01639 D11 -0.35508 -0.00022 0.00240 0.00550 0.00793 -0.34716 D12 -2.10882 -0.00030 0.00131 0.00232 0.00363 -2.10519 D13 1.10830 -0.00036 0.00210 0.00663 0.00872 1.11702 D14 0.29045 0.00025 0.00240 0.00539 0.00778 0.29823 D15 -0.04316 0.00003 0.00330 0.00730 0.01063 -0.03253 D16 -1.79690 -0.00006 0.00221 0.00413 0.00633 -1.79057 D17 2.90200 -0.00030 -0.00141 0.00558 0.00416 2.90615 D18 2.08415 0.00031 -0.00111 0.00434 0.00322 2.08737 D19 1.75054 0.00009 -0.00021 0.00625 0.00607 1.75660 D20 -0.00320 0.00000 -0.00130 0.00307 0.00177 -0.00143 D21 -1.60318 0.00005 0.00055 -0.00124 -0.00069 -1.60388 D22 -2.69903 -0.00017 0.00064 0.00034 0.00099 -2.69804 D23 0.04157 -0.00003 -0.00290 -0.00694 -0.00984 0.03173 D24 -1.90716 0.00006 -0.00311 -0.00914 -0.01224 -1.91940 D25 2.50975 -0.00002 0.00211 -0.00358 -0.00148 2.50827 D26 1.41390 -0.00023 0.00220 -0.00200 0.00020 1.41410 D27 -2.12868 -0.00010 -0.00134 -0.00928 -0.01063 -2.13931 D28 2.20577 0.00000 -0.00155 -0.01148 -0.01302 2.19274 D29 2.87420 0.00054 -0.00108 -0.01200 -0.01310 2.86110 D30 -1.40784 0.00060 -0.00228 -0.01221 -0.01446 -1.42230 D31 0.68253 0.00070 -0.00091 -0.01264 -0.01358 0.66896 D32 -0.79802 -0.00062 0.00115 -0.01027 -0.00912 -0.80714 D33 1.20312 -0.00056 -0.00005 -0.01048 -0.01048 1.19264 D34 -2.98969 -0.00046 0.00131 -0.01092 -0.00960 -2.99929 D35 0.93791 -0.00026 0.00192 -0.00678 -0.00485 0.93306 D36 2.93905 -0.00020 0.00073 -0.00699 -0.00621 2.93285 D37 -1.25376 -0.00010 0.00209 -0.00743 -0.00532 -1.25909 D38 1.89317 0.00019 0.00289 0.00548 0.00836 1.90154 D39 0.69036 0.00076 -0.00113 -0.00104 -0.00217 0.68819 D40 -2.68749 0.00043 -0.00128 0.00204 0.00074 -2.68676 D41 -2.98849 -0.00041 0.00029 -0.00005 0.00025 -2.98825 D42 -0.08317 -0.00074 0.00014 0.00302 0.00316 -0.08001 D43 -0.62668 -0.00071 0.00188 -0.00952 -0.00765 -0.63433 D44 -2.82150 -0.00051 0.00162 -0.00861 -0.00699 -2.82849 D45 1.46602 -0.00054 0.00073 -0.00794 -0.00718 1.45885 D46 3.03411 0.00039 0.00008 -0.00986 -0.00980 3.02431 D47 0.83930 0.00059 -0.00018 -0.00896 -0.00915 0.83015 D48 -1.15637 0.00056 -0.00107 -0.00828 -0.00933 -1.16570 D49 1.25434 0.00009 0.00474 -0.00528 -0.00057 1.25377 D50 -0.94048 0.00029 0.00448 -0.00438 0.00009 -0.94039 D51 -2.93614 0.00026 0.00359 -0.00370 -0.00010 -2.93624 D52 1.60739 -0.00004 0.00068 -0.00131 -0.00063 1.60675 D53 2.69664 0.00019 0.00053 -0.00108 -0.00055 2.69608 D54 0.04181 -0.00003 -0.00295 -0.00700 -0.00994 0.03188 D55 2.01581 -0.00014 -0.00423 -0.00831 -0.01253 2.00328 D56 -2.51198 0.00004 0.00026 0.00212 0.00238 -2.50960 D57 -1.42273 0.00027 0.00011 0.00235 0.00246 -1.42027 D58 2.20563 0.00005 -0.00336 -0.00357 -0.00693 2.19871 D59 -2.10355 -0.00006 -0.00465 -0.00488 -0.00952 -2.11307 D60 0.97635 -0.00037 0.00427 0.00635 0.01062 0.98696 D61 -0.03826 0.00001 -0.00084 0.01514 0.01429 -0.02396 D62 2.14849 -0.00027 -0.00100 0.01458 0.01355 2.16204 D63 -2.10204 -0.00037 -0.00141 0.01469 0.01325 -2.08879 D64 0.72250 -0.00051 0.00091 0.01073 0.01162 0.73413 D65 -2.22081 0.00028 -0.00127 0.01500 0.01375 -2.20706 D66 -0.03407 0.00001 -0.00142 0.01444 0.01301 -0.02106 D67 1.99859 -0.00009 -0.00183 0.01455 0.01271 2.01129 D68 -1.46005 -0.00023 0.00049 0.01059 0.01108 -1.44897 D69 2.02348 0.00037 0.00012 0.01673 0.01686 2.04034 D70 -2.07296 0.00010 -0.00003 0.01617 0.01612 -2.05684 D71 -0.04030 -0.00001 -0.00044 0.01628 0.01581 -0.02449 D72 2.78424 -0.00014 0.00188 0.01232 0.01419 2.79843 D73 -0.78498 0.00053 -0.00049 0.00975 0.00928 -0.77571 D74 1.40176 0.00025 -0.00065 0.00919 0.00854 1.41030 D75 -2.84877 0.00015 -0.00106 0.00930 0.00823 -2.84054 D76 -0.02423 0.00001 0.00126 0.00534 0.00661 -0.01762 D77 -2.76644 -0.00011 -0.00038 -0.00528 -0.00566 -2.77210 D78 -1.66984 0.00016 0.00013 -0.00630 -0.00619 -1.67603 D79 2.00627 -0.00002 -0.00330 -0.01058 -0.01388 1.99239 D80 0.14627 -0.00008 -0.00341 -0.01114 -0.01456 0.13171 D81 -1.90607 0.00006 -0.00471 -0.01219 -0.01689 -1.92296 D82 -0.77439 -0.00009 -0.00234 -0.02162 -0.02398 -0.79838 D83 0.32220 0.00018 -0.00184 -0.02265 -0.02451 0.29769 D84 -2.28487 0.00000 -0.00526 -0.02692 -0.03220 -2.31707 D85 2.13832 -0.00006 -0.00537 -0.02748 -0.03289 2.10544 D86 0.08598 0.00008 -0.00668 -0.02854 -0.03521 0.05077 D87 1.56002 -0.00014 0.00030 -0.00560 -0.00531 1.55471 D88 2.65662 0.00013 0.00080 -0.00663 -0.00584 2.65078 D89 0.04954 -0.00005 -0.00263 -0.01091 -0.01353 0.03602 D90 -1.81045 -0.00011 -0.00274 -0.01147 -0.01421 -1.82466 D91 2.42040 0.00003 -0.00404 -0.01252 -0.01654 2.40386 D92 -1.53095 0.00010 0.00043 -0.00579 -0.00536 -1.53631 D93 -2.63190 -0.00010 0.00113 -0.00607 -0.00494 -2.63684 D94 0.04933 -0.00005 -0.00256 -0.01091 -0.01347 0.03586 D95 1.92291 -0.00003 -0.00274 -0.01163 -0.01437 1.90854 D96 -2.29328 -0.00023 -0.00608 -0.01542 -0.02147 -2.31475 D97 2.79905 0.00010 -0.00034 -0.00555 -0.00589 2.79316 D98 1.69810 -0.00009 0.00036 -0.00583 -0.00547 1.69263 D99 -1.90386 -0.00004 -0.00334 -0.01067 -0.01400 -1.91786 D100 -0.03027 -0.00002 -0.00352 -0.01139 -0.01490 -0.04517 D101 2.03672 -0.00022 -0.00686 -0.01517 -0.02200 2.01472 D102 0.87546 0.00008 0.00133 -0.01683 -0.01552 0.85994 D103 -0.22550 -0.00012 0.00203 -0.01711 -0.01510 -0.24060 D104 2.45574 -0.00007 -0.00166 -0.02195 -0.02363 2.43211 D105 -1.95387 -0.00005 -0.00184 -0.02267 -0.02453 -1.97840 D106 0.11313 -0.00024 -0.00518 -0.02646 -0.03163 0.08150 D107 -0.48140 -0.00012 0.00290 0.00495 0.00786 -0.47354 D108 -0.05291 0.00006 0.00447 0.00773 0.01219 -0.04072 D109 0.43411 0.00027 0.00337 0.00710 0.01045 0.44456 D110 -0.08867 0.00005 0.00657 0.01180 0.01837 -0.07030 D111 1.84776 -0.00003 0.00177 0.00589 0.00766 1.85542 D112 -1.93137 -0.00039 0.00566 0.00933 0.01500 -1.91637 D113 -0.02102 0.00002 0.00147 0.00351 0.00498 -0.01604 D114 0.40747 0.00020 0.00304 0.00629 0.00931 0.41678 D115 0.89449 0.00041 0.00194 0.00566 0.00757 0.90206 D116 0.37171 0.00019 0.00514 0.01036 0.01549 0.38720 D117 2.30814 0.00011 0.00034 0.00445 0.00478 2.31292 D118 -1.47099 -0.00025 0.00423 0.00789 0.01212 -1.45887 D119 -0.94212 -0.00036 0.00092 0.00373 0.00467 -0.93745 D120 -0.51364 -0.00019 0.00248 0.00650 0.00900 -0.50464 D121 -0.02661 0.00003 0.00138 0.00588 0.00726 -0.01936 D122 -0.54939 -0.00020 0.00458 0.01058 0.01518 -0.53422 D123 1.38704 -0.00027 -0.00022 0.00467 0.00447 1.39151 D124 -2.39209 -0.00063 0.00367 0.00810 0.01181 -2.38029 D125 -0.49585 -0.00010 0.00474 0.00881 0.01355 -0.48229 D126 -0.06736 0.00008 0.00630 0.01158 0.01788 -0.04948 D127 0.41966 0.00029 0.00520 0.01095 0.01614 0.43580 D128 -0.10312 0.00007 0.00840 0.01566 0.02406 -0.07906 D129 1.83331 -0.00001 0.00360 0.00975 0.01335 1.84667 D130 -1.94582 -0.00037 0.00749 0.01318 0.02069 -1.92513 D131 -2.33833 -0.00015 0.00319 0.00212 0.00532 -2.33301 D132 -1.90984 0.00003 0.00476 0.00490 0.00965 -1.90019 D133 -1.42282 0.00024 0.00366 0.00427 0.00791 -1.41491 D134 -1.94560 0.00001 0.00686 0.00897 0.01583 -1.92977 D135 -0.00917 -0.00006 0.00206 0.00306 0.00512 -0.00405 D136 2.49489 -0.00042 0.00595 0.00650 0.01246 2.50734 D137 1.41070 0.00030 0.00253 0.00500 0.00753 1.41822 D138 1.83918 0.00048 0.00409 0.00777 0.01186 1.85104 D139 2.32621 0.00070 0.00299 0.00714 0.01011 2.33632 D140 1.80343 0.00047 0.00620 0.01184 0.01803 1.82146 D141 -2.54333 0.00039 0.00140 0.00593 0.00733 -2.53600 D142 -0.03927 0.00003 0.00529 0.00937 0.01466 -0.02461 D143 -1.85412 0.00017 -0.00299 -0.00395 -0.00692 -1.86104 D144 1.25872 0.00003 -0.00368 -0.00267 -0.00634 1.25238 D145 -1.75949 0.00031 -0.00049 -0.00046 -0.00095 -1.76044 D146 1.35335 0.00017 -0.00119 0.00081 -0.00037 1.35298 D147 -1.43301 0.00034 -0.00403 -0.00604 -0.01008 -1.44308 D148 1.67983 0.00020 -0.00473 -0.00476 -0.00949 1.67034 D149 -2.24190 -0.00011 -0.00346 -0.00518 -0.00862 -2.25052 D150 0.87094 -0.00025 -0.00416 -0.00390 -0.00804 0.86290 D151 0.08657 0.00016 -0.00253 -0.00237 -0.00492 0.08166 D152 -3.08377 0.00002 -0.00323 -0.00109 -0.00434 -3.08811 D153 2.66350 -0.00025 -0.00098 -0.00305 -0.00403 2.65947 D154 -0.50685 -0.00038 -0.00168 -0.00177 -0.00345 -0.51029 D155 1.74258 -0.00021 -0.00036 0.00061 0.00024 1.74282 D156 -1.37640 -0.00014 -0.00104 0.00268 0.00164 -1.37476 D157 1.89304 -0.00011 -0.00233 -0.00361 -0.00595 1.88709 D158 -1.22595 -0.00004 -0.00301 -0.00153 -0.00455 -1.23050 D159 1.49924 -0.00028 -0.00334 -0.00599 -0.00934 1.48990 D160 -1.61974 -0.00021 -0.00402 -0.00392 -0.00794 -1.62769 D161 2.29368 0.00021 -0.00246 -0.00528 -0.00776 2.28592 D162 -0.82530 0.00027 -0.00313 -0.00321 -0.00636 -0.83166 D163 -0.07137 -0.00003 -0.00088 -0.00265 -0.00352 -0.07489 D164 3.09284 0.00003 -0.00156 -0.00058 -0.00212 3.09072 D165 -2.62416 0.00035 -0.00416 -0.00585 -0.01003 -2.63419 D166 0.54004 0.00042 -0.00484 -0.00378 -0.00863 0.53141 D167 -0.13341 -0.00019 0.00200 0.00068 0.00270 -0.13071 D168 3.03378 -0.00006 0.00261 -0.00037 0.00227 3.03605 D169 0.12790 0.00014 -0.00070 0.00123 0.00051 0.12841 D170 -3.03384 0.00007 -0.00008 -0.00062 -0.00072 -3.03456 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.036652 0.001800 NO RMS Displacement 0.006812 0.001200 NO Predicted change in Energy=-2.231206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327235 -0.845994 -0.682128 2 6 0 -1.447692 0.023608 -1.359960 3 6 0 -1.421589 0.043816 1.353417 4 6 0 -2.317596 -0.831976 0.705579 5 6 0 -1.252966 1.417891 -0.795110 6 1 0 -0.361480 1.886887 -1.220931 7 1 0 -2.101373 2.020992 -1.143514 8 6 0 -1.218996 1.425989 0.762174 9 1 0 -0.300003 1.880210 1.143223 10 1 0 -2.036086 2.053000 1.141717 11 1 0 -1.294711 -0.031463 2.429979 12 1 0 -1.342554 -0.068778 -2.437894 13 6 0 0.424396 -0.958290 0.699139 14 6 0 0.429301 -0.928045 -0.718712 15 6 0 1.430565 0.026097 1.159264 16 6 0 1.436689 0.081070 -1.121362 17 8 0 1.931112 0.692353 0.036308 18 8 0 1.799446 0.301382 2.269215 19 8 0 1.815642 0.411919 -2.212155 20 1 0 0.260965 -1.844708 1.297365 21 1 0 0.291444 -1.793333 -1.352807 22 1 0 -2.831465 -1.645100 -1.220588 23 1 0 -2.815077 -1.618862 1.267779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410411 0.000000 3 C 2.399041 2.713577 0.000000 4 C 1.387811 2.399001 1.410508 0.000000 5 C 2.508385 1.516904 2.555911 2.906442 0.000000 6 H 3.409273 2.161248 3.338863 3.863941 1.093631 7 H 2.912645 2.112744 3.256684 3.406658 1.097684 8 C 2.911376 2.553904 1.516910 2.511679 1.557675 9 H 3.856652 3.321157 2.162055 3.408543 2.208848 10 H 3.437346 3.274603 2.111693 2.931305 2.183562 11 H 3.378576 3.793425 1.086624 2.158858 3.536039 12 H 2.157865 1.086983 3.793806 3.378550 2.217420 13 C 3.080906 2.951056 2.199990 2.744908 3.269948 14 C 2.757999 2.199987 2.943471 3.095686 2.887779 15 C 4.274615 3.825031 2.858810 3.871799 3.599723 16 C 3.901217 2.894803 3.780961 4.273876 3.021220 17 O 4.584341 3.716598 3.660052 4.563225 3.369868 18 O 5.201576 4.877702 3.358585 4.547471 4.466978 19 O 4.592032 3.395051 4.829955 5.210000 3.526521 20 H 3.408020 3.670353 2.529951 2.832810 4.161129 21 H 2.864392 2.515139 3.692323 3.459516 3.606687 22 H 1.087547 2.172289 3.386102 2.152987 3.471975 23 H 2.153474 3.387102 2.171092 1.087542 3.989683 6 7 8 9 10 6 H 0.000000 7 H 1.746770 0.000000 8 C 2.209177 2.182719 0.000000 9 H 2.364962 2.914433 1.093647 0.000000 10 H 2.900691 2.286388 1.097649 1.744662 0.000000 11 H 4.228490 4.199182 2.216185 2.509917 2.560126 12 H 2.503624 2.572618 3.534124 4.208309 4.218596 13 C 3.521264 4.318680 2.896463 2.962945 3.913786 14 C 2.966715 3.909166 3.232859 3.447459 4.292547 15 C 3.512733 4.664438 3.022839 2.536308 4.015759 16 C 2.550352 4.035054 3.522666 3.373624 4.590229 17 O 2.874637 4.406608 3.314858 2.759373 4.337275 18 O 4.400516 5.460784 3.556249 2.858013 4.364714 19 O 2.810323 4.367392 4.368524 4.229704 5.364459 20 H 4.544673 5.146083 3.629625 3.770074 4.526898 21 H 3.740016 4.507599 4.137465 4.480502 5.141433 22 H 4.309961 3.738877 3.995371 4.942035 4.459716 23 H 4.950161 4.424053 3.474800 4.310988 3.755701 11 12 13 14 15 11 H 0.000000 12 H 4.868252 0.000000 13 C 2.609626 3.708682 0.000000 14 C 3.700045 2.614076 1.418182 0.000000 15 C 3.007518 4.542988 1.480915 2.332319 0.000000 16 C 4.481655 3.078945 2.327924 1.481645 2.281297 17 O 4.081607 4.173474 2.331129 2.334776 1.398383 18 O 3.116158 5.671513 2.437760 3.509487 1.201602 19 O 5.605381 3.202534 3.505520 2.438815 3.415203 20 H 2.644012 4.435918 1.081814 2.221075 2.210644 21 H 4.464252 2.611791 2.219338 1.081576 3.304304 22 H 4.276924 2.486661 3.841575 3.376187 5.159603 23 H 2.486374 4.278212 3.354683 3.866441 4.554465 16 17 18 19 20 16 C 0.000000 17 O 1.399399 0.000000 18 O 3.417037 2.270698 0.000000 19 O 1.201207 2.268824 4.482763 0.000000 20 H 3.307747 3.288820 2.813738 4.452653 0.000000 21 H 2.208742 3.285847 4.447578 2.815101 2.650846 22 H 4.605067 5.452120 6.116605 5.177851 3.992876 23 H 5.164811 5.420752 5.097454 6.138206 3.084464 21 22 23 21 H 0.000000 22 H 3.129220 0.000000 23 H 4.067971 2.488559 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364679 0.624807 -0.714801 2 6 0 -1.411890 1.342091 0.038165 3 6 0 -1.332372 -1.368728 0.131107 4 6 0 -2.327315 -0.761542 -0.663214 5 6 0 -1.061501 0.822075 1.419399 6 1 0 -0.134025 1.275783 1.779904 7 1 0 -1.848515 1.174679 2.098509 8 6 0 -0.997350 -0.733542 1.467264 9 1 0 -0.028772 -1.086246 1.832669 10 1 0 -1.736918 -1.107263 2.187129 11 1 0 -1.193690 -2.444893 0.072917 12 1 0 -1.337465 2.418344 -0.094774 13 6 0 0.385741 -0.715181 -1.077578 14 6 0 0.366903 0.702841 -1.087534 15 6 0 1.498036 -1.129781 -0.192132 16 6 0 1.466643 1.151279 -0.201675 17 8 0 2.044241 0.020299 0.386186 18 8 0 1.914703 -2.225050 0.073615 19 8 0 1.857419 2.257316 0.056925 20 1 0 0.141723 -1.341998 -1.924855 21 1 0 0.127163 1.308681 -1.950835 22 1 0 -2.959964 1.131196 -1.471084 23 1 0 -2.893741 -1.354717 -1.377393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059320 0.8615531 0.6613147 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7566054749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680974605 A.U. after 10 cycles Convg = 0.8569D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007251 0.000442748 0.000100794 2 6 0.008745255 -0.004453796 0.003542394 3 6 0.008378069 -0.005046461 -0.003651080 4 6 0.000113673 0.000151226 -0.000218838 5 6 -0.000239437 0.000317786 0.000119863 6 1 -0.000025794 -0.000071670 -0.000000132 7 1 0.000014078 0.000021795 -0.000009187 8 6 -0.000068178 0.000282949 -0.000023562 9 1 -0.000046155 -0.000059751 0.000039136 10 1 -0.000067578 -0.000022450 -0.000142692 11 1 0.000133759 -0.000139055 0.000604495 12 1 0.000244698 -0.000046273 -0.000342602 13 6 -0.009537166 0.004847241 0.003990904 14 6 -0.009390194 0.003721424 -0.003451483 15 6 0.000220311 -0.001229202 -0.000303293 16 6 0.000191444 -0.000576214 0.000392865 17 8 0.000278611 0.001261298 0.000146730 18 8 0.000259548 0.000325991 0.000588839 19 8 0.000111467 0.000219304 -0.001304903 20 1 0.000315462 0.000285549 0.000075447 21 1 0.000367044 -0.000024482 -0.000099302 22 1 0.000013133 -0.000080091 0.000102037 23 1 -0.000004798 -0.000127867 -0.000156430 ------------------------------------------------------------------- Cartesian Forces: Max 0.009537166 RMS 0.002609566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003054163 RMS 0.000492778 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 24 25 DE= -2.97D-05 DEPred=-2.23D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.3732D+00 4.6448D-01 Trust test= 1.33D+00 RLast= 1.55D-01 DXMaxT set to 8.16D-01 ITU= 1 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00068 0.00166 0.00389 0.00527 0.00577 Eigenvalues --- 0.00602 0.00655 0.00704 0.00760 0.01024 Eigenvalues --- 0.01125 0.01288 0.01425 0.01655 0.01724 Eigenvalues --- 0.02038 0.02063 0.02182 0.02287 0.02328 Eigenvalues --- 0.02718 0.02733 0.02902 0.02923 0.03212 Eigenvalues --- 0.03308 0.03658 0.03902 0.05013 0.05061 Eigenvalues --- 0.05263 0.06041 0.08932 0.08969 0.09366 Eigenvalues --- 0.09891 0.11789 0.13580 0.15314 0.17246 Eigenvalues --- 0.19716 0.23139 0.23370 0.25197 0.25673 Eigenvalues --- 0.25938 0.27469 0.28432 0.28709 0.29060 Eigenvalues --- 0.29542 0.29979 0.31116 0.33301 0.37362 Eigenvalues --- 0.40056 0.40206 0.45942 0.48521 0.87316 Eigenvalues --- 0.937041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.16611114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25436 0.40656 -0.31032 -0.21798 -0.13262 Iteration 1 RMS(Cart)= 0.00783677 RMS(Int)= 0.00006178 Iteration 2 RMS(Cart)= 0.00004026 RMS(Int)= 0.00004490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004490 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000656 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66529 0.00036 -0.00055 0.00017 -0.00033 2.66496 R2 2.62258 -0.00065 -0.00008 -0.00017 -0.00022 2.62237 R3 5.21186 -0.00146 -0.00371 -0.00274 -0.00649 5.20537 R4 5.41292 -0.00046 -0.01141 -0.00341 -0.01480 5.39812 R5 2.05517 0.00000 0.00005 0.00004 0.00009 2.05526 R6 2.86653 0.00040 0.00044 0.00023 0.00071 2.86724 R7 2.05410 0.00098 0.00078 0.00088 0.00170 2.05580 R8 4.15737 -0.00305 -0.00001 0.00000 0.00001 4.15738 R9 4.75292 -0.00154 -0.00068 0.00538 0.00477 4.75769 R10 2.66547 0.00029 -0.00104 -0.00099 -0.00196 2.66351 R11 2.86654 0.00056 -0.00088 0.00018 -0.00067 2.86588 R12 2.05342 0.00111 -0.00124 -0.00010 -0.00131 2.05211 R13 4.15738 -0.00303 -0.00001 0.00000 0.00000 4.15738 R14 4.78091 -0.00172 -0.00683 -0.00181 -0.00859 4.77232 R15 5.18712 -0.00145 0.00029 0.00197 0.00220 5.18932 R16 5.35324 -0.00051 0.00101 0.00803 0.00910 5.36234 R17 2.05516 0.00001 0.00000 0.00005 0.00005 2.05520 R18 2.06666 -0.00005 0.00004 -0.00007 -0.00004 2.06663 R19 2.07432 0.00000 -0.00007 -0.00019 -0.00026 2.07406 R20 2.94358 -0.00039 0.00042 0.00066 0.00108 2.94466 R21 5.45711 -0.00149 0.00088 0.00580 0.00666 5.46377 R22 2.06669 -0.00005 0.00015 -0.00015 0.00000 2.06670 R23 2.07426 -0.00001 0.00004 -0.00010 -0.00005 2.07420 R24 5.47352 -0.00152 -0.00421 -0.00097 -0.00518 5.46835 R25 4.93148 -0.00160 -0.00069 -0.00192 -0.00258 4.92890 R26 4.93989 -0.00174 -0.00099 -0.00345 -0.00442 4.93547 R27 2.67998 0.00116 -0.00015 -0.00016 -0.00036 2.67962 R28 2.79852 0.00025 0.00007 0.00001 0.00007 2.79859 R29 2.04433 0.00065 0.00018 -0.00037 -0.00014 2.04419 R30 2.79990 0.00037 -0.00029 0.00020 -0.00008 2.79982 R31 2.04388 0.00077 0.00053 0.00034 0.00088 2.04476 R32 2.64256 0.00099 -0.00190 0.00190 0.00001 2.64257 R33 2.27070 0.00070 -0.00003 0.00054 0.00052 2.27121 R34 2.64448 0.00092 -0.00064 0.00089 0.00026 2.64475 R35 2.26995 0.00128 -0.00003 0.00041 0.00038 2.27033 A1 2.06008 -0.00012 0.00031 -0.00023 0.00003 2.06012 A2 2.09927 0.00020 -0.00019 0.00075 0.00058 2.09985 A3 1.57742 0.00018 0.00062 0.00009 0.00066 1.57808 A4 1.80402 0.00021 -0.00057 -0.00152 -0.00220 1.80182 A5 2.10101 -0.00015 -0.00031 -0.00107 -0.00136 2.09966 A6 2.02080 0.00017 -0.00251 -0.00291 -0.00543 2.01537 A7 1.63577 -0.00004 -0.00340 -0.00327 -0.00663 1.62914 A8 2.05761 -0.00023 0.00100 -0.00039 0.00065 2.05827 A9 2.07659 -0.00020 0.00026 0.00070 0.00096 2.07755 A10 2.02081 -0.00018 -0.00009 0.00026 0.00014 2.02095 A11 2.18240 0.00071 0.00127 0.00277 0.00392 2.18632 A12 1.44500 0.00006 0.00127 0.00004 0.00136 1.44637 A13 2.06187 -0.00028 0.00076 -0.00004 0.00076 2.06263 A14 2.07853 -0.00012 -0.00001 0.00075 0.00076 2.07929 A15 2.01938 -0.00017 -0.00011 -0.00052 -0.00065 2.01873 A16 2.19285 0.00062 -0.00143 -0.00104 -0.00263 2.19023 A17 1.46317 0.00009 -0.00310 -0.00350 -0.00659 1.45659 A18 2.06002 -0.00010 0.00002 0.00017 0.00016 2.06018 A19 1.57492 0.00017 -0.00047 0.00002 -0.00050 1.57442 A20 1.78401 0.00021 0.00220 0.00197 0.00408 1.78809 A21 2.10182 -0.00012 0.00088 -0.00108 -0.00019 2.10164 A22 2.09717 0.00014 -0.00066 0.00061 -0.00004 2.09714 A23 2.00961 0.00019 0.00131 -0.00006 0.00125 2.01086 A24 1.62054 0.00000 0.00127 0.00043 0.00176 1.62229 A25 1.93246 -0.00016 0.00043 0.00004 0.00046 1.93292 A26 1.86252 0.00032 0.00037 -0.00010 0.00032 1.86284 A27 1.96044 -0.00018 0.00045 0.00020 0.00060 1.96103 A28 1.84506 -0.00006 -0.00162 -0.00036 -0.00202 1.84304 A29 1.94901 0.00005 -0.00055 -0.00050 -0.00105 1.94796 A30 1.45434 0.00017 -0.00195 0.00057 -0.00137 1.45298 A31 1.90850 0.00006 0.00085 0.00072 0.00164 1.91014 A32 2.70215 -0.00029 -0.00062 -0.00200 -0.00271 2.69944 A33 1.53586 0.00013 0.00289 0.00127 0.00409 1.53995 A34 1.96278 -0.00014 -0.00047 -0.00076 -0.00126 1.96151 A35 1.93356 -0.00014 -0.00021 -0.00025 -0.00047 1.93309 A36 1.86116 0.00031 0.00105 0.00090 0.00198 1.86314 A37 1.94853 0.00002 0.00043 0.00045 0.00088 1.94941 A38 1.90967 0.00005 -0.00066 -0.00133 -0.00190 1.90778 A39 1.55713 0.00014 -0.00279 -0.00127 -0.00412 1.55301 A40 1.84190 -0.00007 -0.00009 0.00108 0.00093 1.84283 A41 1.44315 0.00017 0.00083 0.00005 0.00090 1.44404 A42 2.69080 -0.00027 0.00290 0.00165 0.00451 2.69531 A43 1.86556 -0.00001 0.00233 0.00114 0.00336 1.86893 A44 1.74661 0.00007 -0.00035 0.00297 0.00264 1.74926 A45 0.92140 0.00035 0.00029 -0.00022 0.00011 0.92150 A46 0.82853 0.00049 -0.00040 -0.00007 -0.00044 0.82809 A47 1.57561 -0.00018 -0.00088 -0.00168 -0.00259 1.57303 A48 2.27494 0.00025 -0.00124 0.00181 0.00051 2.27546 A49 0.82228 0.00051 0.00009 0.00010 0.00019 0.82247 A50 1.57696 -0.00012 0.00515 0.00402 0.00913 1.58609 A51 1.40155 -0.00013 -0.00346 -0.00004 -0.00344 1.39810 A52 2.18553 0.00063 -0.00417 -0.00152 -0.00582 2.17971 A53 2.28869 0.00036 0.00222 0.00142 0.00346 2.29215 A54 1.57622 -0.00005 0.00216 0.00473 0.00692 1.58314 A55 1.39461 0.00013 -0.00610 -0.00337 -0.00941 1.38519 A56 1.86932 -0.00006 0.00019 -0.00078 -0.00058 1.86873 A57 2.17834 -0.00017 0.00124 0.00087 0.00217 2.18051 A58 2.06631 -0.00007 -0.00011 -0.00191 -0.00207 2.06424 A59 0.91971 0.00034 0.00051 -0.00040 0.00013 0.91984 A60 0.82507 0.00047 0.00054 0.00089 0.00145 0.82651 A61 1.55471 -0.00018 0.00103 0.00176 0.00276 1.55747 A62 2.29547 0.00012 -0.00232 -0.00195 -0.00432 2.29115 A63 1.87306 -0.00005 -0.00196 -0.00102 -0.00308 1.86999 A64 1.77855 -0.00008 -0.00352 -0.00342 -0.00691 1.77164 A65 0.82401 0.00046 0.00016 -0.00014 0.00002 0.82403 A66 1.61257 -0.00015 -0.00488 -0.00380 -0.00871 1.60386 A67 1.40565 -0.00020 -0.00156 0.00018 -0.00131 1.40435 A68 2.16537 0.00067 0.00040 0.00287 0.00322 2.16858 A69 2.29452 0.00030 -0.00137 -0.00013 -0.00170 2.29281 A70 1.62908 -0.00021 -0.00517 -0.00602 -0.01117 1.61791 A71 1.36026 0.00022 0.00145 0.00416 0.00569 1.36595 A72 1.86353 0.00008 -0.00035 0.00136 0.00100 1.86453 A73 2.17564 -0.00019 0.00115 0.00036 0.00151 2.17715 A74 2.06260 -0.00013 0.00297 -0.00117 0.00174 2.06434 A75 1.88640 0.00009 0.00000 0.00046 0.00040 1.88681 A76 2.27558 0.00013 -0.00074 0.00088 0.00017 2.27575 A77 2.12087 -0.00022 0.00076 -0.00135 -0.00057 2.12029 A78 1.88905 -0.00002 0.00000 -0.00073 -0.00076 1.88830 A79 2.27689 -0.00037 0.00128 -0.00185 -0.00055 2.27634 A80 2.11700 0.00039 -0.00128 0.00257 0.00130 2.11830 A81 1.90682 -0.00011 0.00088 -0.00053 0.00034 1.90716 D1 -0.68855 -0.00086 0.00207 -0.00095 0.00113 -0.68742 D2 2.99684 0.00037 -0.00016 -0.00213 -0.00234 2.99450 D3 2.68003 -0.00046 0.00305 0.00184 0.00493 2.68496 D4 0.08223 0.00077 0.00083 0.00067 0.00147 0.08370 D5 -0.00821 -0.00001 0.00117 0.00087 0.00205 -0.00617 D6 -0.82700 0.00063 0.00170 0.00178 0.00348 -0.82352 D7 -1.15776 0.00044 0.00335 0.00363 0.00705 -1.15072 D8 -2.91580 0.00034 0.00014 0.00221 0.00237 -2.91343 D9 0.80240 -0.00064 0.00294 0.00216 0.00511 0.80750 D10 -0.01639 0.00001 0.00347 0.00307 0.00654 -0.00985 D11 -0.34716 -0.00019 0.00511 0.00492 0.01011 -0.33705 D12 -2.10519 -0.00029 0.00190 0.00350 0.00543 -2.09976 D13 1.11702 -0.00040 0.00484 0.00369 0.00850 1.12552 D14 0.29823 0.00025 0.00537 0.00460 0.00993 0.30817 D15 -0.03253 0.00005 0.00702 0.00645 0.01350 -0.01903 D16 -1.79057 -0.00005 0.00381 0.00503 0.00883 -1.78174 D17 2.90615 -0.00036 0.00021 -0.00168 -0.00149 2.90466 D18 2.08737 0.00029 0.00074 -0.00077 -0.00006 2.08731 D19 1.75660 0.00009 0.00239 0.00108 0.00351 1.76011 D20 -0.00143 -0.00001 -0.00082 -0.00034 -0.00117 -0.00260 D21 -1.60388 0.00004 0.00027 0.00017 0.00043 -1.60345 D22 -2.69804 -0.00022 0.00058 0.00045 0.00104 -2.69701 D23 0.03173 -0.00004 -0.00671 -0.00594 -0.01265 0.01908 D24 -1.91940 -0.00002 -0.00640 -0.00882 -0.01517 -1.93457 D25 2.50827 0.00004 0.00112 0.00234 0.00344 2.51171 D26 1.41410 -0.00021 0.00143 0.00262 0.00404 1.41815 D27 -2.13931 -0.00003 -0.00586 -0.00376 -0.00964 -2.14895 D28 2.19274 -0.00001 -0.00555 -0.00665 -0.01216 2.18058 D29 2.86110 0.00060 -0.00532 -0.00092 -0.00629 2.85482 D30 -1.42230 0.00063 -0.00681 -0.00138 -0.00827 -1.43057 D31 0.66896 0.00080 -0.00527 -0.00044 -0.00571 0.66325 D32 -0.80714 -0.00060 -0.00307 0.00037 -0.00269 -0.80983 D33 1.19264 -0.00057 -0.00456 -0.00009 -0.00468 1.18797 D34 -2.99929 -0.00040 -0.00302 0.00085 -0.00211 -3.00140 D35 0.93306 -0.00022 -0.00065 0.00232 0.00169 0.93475 D36 2.93285 -0.00019 -0.00214 0.00185 -0.00030 2.93255 D37 -1.25909 -0.00002 -0.00060 0.00279 0.00227 -1.25682 D38 1.90154 0.00019 0.00600 0.00491 0.01090 1.91244 D39 0.68819 0.00082 -0.00062 0.00088 0.00024 0.68843 D40 -2.68676 0.00043 0.00063 -0.00069 -0.00010 -2.68686 D41 -2.98825 -0.00038 0.00061 0.00112 0.00178 -2.98647 D42 -0.08001 -0.00076 0.00186 -0.00045 0.00143 -0.07858 D43 -0.63433 -0.00075 -0.00260 -0.00199 -0.00459 -0.63892 D44 -2.82849 -0.00055 -0.00265 -0.00182 -0.00442 -2.83291 D45 1.45885 -0.00057 -0.00301 -0.00347 -0.00637 1.45247 D46 3.02431 0.00039 -0.00381 -0.00260 -0.00648 3.01783 D47 0.83015 0.00059 -0.00386 -0.00243 -0.00631 0.82384 D48 -1.16570 0.00057 -0.00422 -0.00408 -0.00826 -1.17396 D49 1.25377 0.00001 0.00151 0.00335 0.00481 1.25858 D50 -0.94039 0.00021 0.00146 0.00352 0.00498 -0.93541 D51 -2.93624 0.00019 0.00110 0.00186 0.00302 -2.93321 D52 1.60675 -0.00006 0.00037 0.00032 0.00070 1.60745 D53 2.69608 0.00025 0.00045 0.00062 0.00107 2.69715 D54 0.03188 -0.00004 -0.00678 -0.00599 -0.01274 0.01914 D55 2.00328 -0.00019 -0.00782 -0.00794 -0.01574 1.98755 D56 -2.50960 -0.00005 0.00153 -0.00093 0.00060 -2.50900 D57 -1.42027 0.00026 0.00162 -0.00063 0.00097 -1.41930 D58 2.19871 -0.00003 -0.00561 -0.00725 -0.01283 2.18587 D59 -2.11307 -0.00018 -0.00665 -0.00920 -0.01583 -2.12891 D60 0.98696 -0.00042 0.00705 0.00602 0.01310 1.00006 D61 -0.02396 -0.00002 0.00500 0.00157 0.00657 -0.01740 D62 2.16204 -0.00031 0.00469 0.00101 0.00564 2.16769 D63 -2.08879 -0.00035 0.00442 0.00178 0.00613 -2.08266 D64 0.73413 -0.00055 0.00494 0.00149 0.00640 0.74053 D65 -2.20706 0.00030 0.00451 0.00175 0.00631 -2.20075 D66 -0.02106 0.00001 0.00420 0.00119 0.00539 -0.01566 D67 2.01129 -0.00003 0.00393 0.00197 0.00588 2.01718 D68 -1.44897 -0.00023 0.00446 0.00168 0.00615 -1.44282 D69 2.04034 0.00030 0.00629 0.00204 0.00841 2.04875 D70 -2.05684 0.00002 0.00598 0.00148 0.00748 -2.04936 D71 -0.02449 -0.00003 0.00571 0.00226 0.00797 -0.01651 D72 2.79843 -0.00022 0.00624 0.00197 0.00824 2.80667 D73 -0.77571 0.00053 0.00363 0.00293 0.00659 -0.76912 D74 1.41030 0.00024 0.00332 0.00237 0.00567 1.41597 D75 -2.84054 0.00020 0.00305 0.00315 0.00616 -2.83438 D76 -0.01762 0.00000 0.00358 0.00286 0.00643 -0.01119 D77 -2.77210 -0.00009 -0.00305 -0.00149 -0.00455 -2.77665 D78 -1.67603 0.00018 -0.00268 0.00009 -0.00260 -1.67863 D79 1.99239 -0.00001 -0.00814 -0.00658 -0.01469 1.97770 D80 0.13171 -0.00011 -0.00854 -0.00857 -0.01714 0.11457 D81 -1.92296 0.00007 -0.01117 -0.00775 -0.01892 -1.94187 D82 -0.79838 -0.00007 -0.01206 -0.00264 -0.01468 -0.81306 D83 0.29769 0.00019 -0.01169 -0.00106 -0.01273 0.28496 D84 -2.31707 0.00001 -0.01715 -0.00773 -0.02483 -2.34190 D85 2.10544 -0.00009 -0.01755 -0.00973 -0.02728 2.07816 D86 0.05077 0.00008 -0.02019 -0.00890 -0.02905 0.02172 D87 1.55471 -0.00010 -0.00228 -0.00076 -0.00303 1.55168 D88 2.65078 0.00016 -0.00190 0.00082 -0.00107 2.64971 D89 0.03602 -0.00003 -0.00737 -0.00585 -0.01317 0.02285 D90 -1.82466 -0.00013 -0.00777 -0.00784 -0.01562 -1.84028 D91 2.40386 0.00005 -0.01040 -0.00702 -0.01739 2.38646 D92 -1.53631 0.00010 -0.00224 -0.00062 -0.00287 -1.53917 D93 -2.63684 -0.00017 -0.00145 -0.00063 -0.00210 -2.63894 D94 0.03586 -0.00002 -0.00726 -0.00577 -0.01305 0.02281 D95 1.90854 -0.00006 -0.00780 -0.00727 -0.01512 1.89343 D96 -2.31475 -0.00011 -0.01124 -0.00994 -0.02111 -2.33586 D97 2.79316 0.00012 -0.00304 -0.00125 -0.00429 2.78887 D98 1.69263 -0.00015 -0.00225 -0.00126 -0.00352 1.68911 D99 -1.91786 -0.00001 -0.00806 -0.00641 -0.01447 -1.93233 D100 -0.04517 -0.00004 -0.00859 -0.00791 -0.01654 -0.06172 D101 2.01472 -0.00010 -0.01204 -0.01057 -0.02254 1.99218 D102 0.85994 0.00008 -0.00639 -0.00502 -0.01145 0.84848 D103 -0.24060 -0.00019 -0.00560 -0.00503 -0.01068 -0.25128 D104 2.43211 -0.00004 -0.01142 -0.01018 -0.02164 2.41047 D105 -1.97840 -0.00008 -0.01195 -0.01167 -0.02370 -2.00210 D106 0.08150 -0.00013 -0.01540 -0.01434 -0.02970 0.05180 D107 -0.47354 -0.00011 0.00570 0.00547 0.01122 -0.46232 D108 -0.04072 0.00006 0.00848 0.00813 0.01660 -0.02412 D109 0.44456 0.00023 0.00658 0.00538 0.01192 0.45648 D110 -0.07030 0.00002 0.01252 0.01201 0.02450 -0.04580 D111 1.85542 -0.00002 0.00349 0.00443 0.00793 1.86336 D112 -1.91637 -0.00042 0.01016 0.00488 0.01507 -1.90130 D113 -0.01604 0.00002 0.00339 0.00301 0.00640 -0.00964 D114 0.41678 0.00018 0.00618 0.00567 0.01178 0.42856 D115 0.90206 0.00036 0.00427 0.00292 0.00710 0.90916 D116 0.38720 0.00015 0.01021 0.00955 0.01968 0.40688 D117 2.31292 0.00010 0.00119 0.00196 0.00311 2.31603 D118 -1.45887 -0.00030 0.00785 0.00242 0.01025 -1.44862 D119 -0.93745 -0.00033 0.00305 0.00323 0.00635 -0.93110 D120 -0.50464 -0.00016 0.00583 0.00589 0.01174 -0.49290 D121 -0.01936 0.00001 0.00392 0.00313 0.00706 -0.01230 D122 -0.53422 -0.00020 0.00987 0.00976 0.01964 -0.51457 D123 1.39151 -0.00024 0.00084 0.00218 0.00307 1.39458 D124 -2.38029 -0.00064 0.00751 0.00264 0.01021 -2.37008 D125 -0.48229 -0.00008 0.00961 0.00885 0.01855 -0.46375 D126 -0.04948 0.00008 0.01240 0.01151 0.02393 -0.02555 D127 0.43580 0.00026 0.01049 0.00876 0.01925 0.45505 D128 -0.07906 0.00005 0.01643 0.01539 0.03184 -0.04722 D129 1.84667 0.00000 0.00741 0.00781 0.01527 1.86193 D130 -1.92513 -0.00040 0.01407 0.00826 0.02240 -1.90273 D131 -2.33301 -0.00016 0.00508 0.00198 0.00710 -2.32591 D132 -1.90019 0.00000 0.00786 0.00464 0.01248 -1.88771 D133 -1.41491 0.00018 0.00595 0.00189 0.00780 -1.40711 D134 -1.92977 -0.00003 0.01189 0.00852 0.02039 -1.90938 D135 -0.00405 -0.00008 0.00287 0.00094 0.00382 -0.00023 D136 2.50734 -0.00048 0.00954 0.00139 0.01096 2.51830 D137 1.41822 0.00032 0.00310 0.00567 0.00880 1.42702 D138 1.85104 0.00048 0.00588 0.00833 0.01418 1.86522 D139 2.33632 0.00066 0.00397 0.00557 0.00950 2.34582 D140 1.82146 0.00045 0.00992 0.01220 0.02208 1.84354 D141 -2.53600 0.00040 0.00089 0.00462 0.00551 -2.53049 D142 -0.02461 0.00000 0.00756 0.00508 0.01265 -0.01196 D143 -1.86104 0.00018 -0.00736 -0.00204 -0.00934 -1.87038 D144 1.25238 0.00005 -0.00670 -0.00270 -0.00936 1.24303 D145 -1.76044 0.00035 -0.00312 0.00228 -0.00082 -1.76127 D146 1.35298 0.00022 -0.00247 0.00162 -0.00084 1.35213 D147 -1.44308 0.00034 -0.00925 -0.00425 -0.01352 -1.45660 D148 1.67034 0.00021 -0.00859 -0.00491 -0.01354 1.65680 D149 -2.25052 -0.00017 -0.00829 -0.00320 -0.01139 -2.26190 D150 0.86290 -0.00030 -0.00764 -0.00386 -0.01141 0.85150 D151 0.08166 0.00018 -0.00491 0.00015 -0.00479 0.07687 D152 -3.08811 0.00005 -0.00425 -0.00051 -0.00481 -3.09292 D153 2.65947 -0.00030 -0.00253 -0.00216 -0.00466 2.65481 D154 -0.51029 -0.00043 -0.00188 -0.00281 -0.00468 -0.51497 D155 1.74282 -0.00016 0.00000 0.00111 0.00107 1.74389 D156 -1.37476 -0.00011 -0.00019 0.00143 0.00122 -1.37354 D157 1.88709 -0.00011 -0.00364 -0.00377 -0.00745 1.87964 D158 -1.23050 -0.00006 -0.00382 -0.00345 -0.00730 -1.23779 D159 1.48990 -0.00028 -0.00544 -0.00591 -0.01136 1.47854 D160 -1.62769 -0.00023 -0.00563 -0.00559 -0.01121 -1.63889 D161 2.28592 0.00021 -0.00413 -0.00427 -0.00845 2.27747 D162 -0.83166 0.00027 -0.00432 -0.00395 -0.00831 -0.83997 D163 -0.07489 -0.00005 0.00013 -0.00172 -0.00157 -0.07646 D164 3.09072 0.00001 -0.00006 -0.00140 -0.00142 3.08929 D165 -2.63419 0.00035 -0.00535 -0.00271 -0.00809 -2.64228 D166 0.53141 0.00041 -0.00553 -0.00239 -0.00794 0.52347 D167 -0.13071 -0.00021 0.00498 -0.00125 0.00379 -0.12692 D168 3.03605 -0.00010 0.00442 -0.00070 0.00380 3.03985 D169 0.12841 0.00016 -0.00317 0.00174 -0.00149 0.12692 D170 -3.03456 0.00009 -0.00297 0.00139 -0.00165 -3.03621 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.050351 0.001800 NO RMS Displacement 0.007839 0.001200 NO Predicted change in Energy=-2.185851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324925 -0.843008 -0.685824 2 6 0 -1.443187 0.028577 -1.357870 3 6 0 -1.426136 0.038851 1.355177 4 6 0 -2.318693 -0.834698 0.701834 5 6 0 -1.246962 1.420439 -0.786602 6 1 0 -0.350622 1.887718 -1.203987 7 1 0 -2.089049 2.028894 -1.140546 8 6 0 -1.223374 1.423808 0.771462 9 1 0 -0.308092 1.878390 1.160923 10 1 0 -2.045008 2.048131 1.145510 11 1 0 -1.300192 -0.041258 2.430801 12 1 0 -1.333057 -0.060230 -2.436515 13 6 0 0.424803 -0.953600 0.700181 14 6 0 0.427908 -0.935339 -0.717689 15 6 0 1.428289 0.038349 1.149919 16 6 0 1.434783 0.069682 -1.131542 17 8 0 1.929613 0.692276 0.020078 18 8 0 1.795058 0.328027 2.257199 19 8 0 1.812255 0.389112 -2.226468 20 1 0 0.266904 -1.834396 1.307985 21 1 0 0.282783 -1.804320 -1.345881 22 1 0 -2.826030 -1.641939 -1.227551 23 1 0 -2.816334 -1.624803 1.259408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410238 0.000000 3 C 2.398162 2.713120 0.000000 4 C 1.387697 2.398778 1.409469 0.000000 5 C 2.509055 1.517277 2.555016 2.906835 0.000000 6 H 3.409286 2.161893 3.335320 3.862254 1.093611 7 H 2.917231 2.113205 3.260117 3.412808 1.097545 8 C 2.911281 2.555199 1.516556 2.511060 1.558246 9 H 3.857992 3.324841 2.161403 3.407950 2.209988 10 H 3.433777 3.272262 2.112858 2.929583 2.182643 11 H 3.377312 3.792012 1.085932 2.157828 3.534271 12 H 2.159041 1.087883 3.794127 3.379424 2.218560 13 C 3.081274 2.947818 2.199989 2.746072 3.262113 14 C 2.754565 2.199991 2.946743 3.093379 2.891302 15 C 4.270054 3.812410 2.861795 3.873353 3.580119 16 C 3.894493 2.887148 3.790723 4.274079 3.022464 17 O 4.577826 3.703379 3.670219 4.565583 3.357318 18 O 5.196823 4.862574 3.357582 4.549070 4.439816 19 O 4.583444 3.388561 4.841284 5.209356 3.534919 20 H 3.416973 3.674488 2.525404 2.837627 4.156084 21 H 2.856561 2.517664 3.689634 3.449780 3.612753 22 H 1.087596 2.172525 3.384559 2.152105 3.473622 23 H 2.153280 3.386642 2.170154 1.087567 3.990311 6 7 8 9 10 6 H 0.000000 7 H 1.745303 0.000000 8 C 2.208916 2.184330 0.000000 9 H 2.365311 2.913970 1.093648 0.000000 10 H 2.901174 2.286562 1.097621 1.745258 0.000000 11 H 4.223070 4.202660 2.214887 2.506372 2.563644 12 H 2.505754 2.572061 3.536314 4.213117 4.216985 13 C 3.507168 4.313119 2.893724 2.961348 3.912630 14 C 2.968542 3.911593 3.241894 3.462362 4.299758 15 C 3.482178 4.645446 3.015633 2.529998 4.012858 16 C 2.549152 4.031872 3.538486 3.400652 4.605233 17 O 2.850770 4.391269 3.322807 2.777718 4.347707 18 O 4.360778 5.433591 3.538232 2.833494 4.352093 19 O 2.822998 4.369013 4.390128 4.264766 5.385262 20 H 4.532712 5.144981 3.622800 3.759924 4.521653 21 H 3.748664 4.512348 4.143967 4.493946 5.144611 22 H 4.311227 3.745094 3.995418 4.943434 4.456235 23 H 4.948318 4.431504 3.474139 4.309680 3.754779 11 12 13 14 15 11 H 0.000000 12 H 4.867464 0.000000 13 C 2.608260 3.705002 0.000000 14 C 3.701176 2.611738 1.417991 0.000000 15 C 3.015229 4.527390 1.480949 2.331692 0.000000 16 C 4.492514 3.062805 2.328599 1.481600 2.281685 17 O 4.096498 4.152846 2.331502 2.334213 1.398387 18 O 3.122031 5.653918 2.438128 3.509295 1.201874 19 O 5.618069 3.184182 3.506162 2.438647 3.416204 20 H 2.632841 4.441713 1.081739 2.222067 2.209293 21 H 4.458422 2.615774 2.220420 1.082042 3.307058 22 H 4.274799 2.488446 3.841598 3.368584 5.155091 23 H 2.485652 4.278766 3.356817 3.861266 4.560141 16 17 18 19 20 16 C 0.000000 17 O 1.399539 0.000000 18 O 3.417617 2.270571 0.000000 19 O 1.201409 2.269945 4.484116 0.000000 20 H 3.307680 3.287458 2.812887 4.452466 0.000000 21 H 2.210188 3.287992 4.451524 2.815291 2.654084 22 H 4.592755 5.442544 6.113812 5.161074 4.004026 23 H 5.163324 5.424833 5.106277 6.134412 3.090735 21 22 23 21 H 0.000000 22 H 3.115299 0.000000 23 H 4.052688 2.487037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354445 0.661017 -0.702719 2 6 0 -1.390892 1.351895 0.060841 3 6 0 -1.351801 -1.360511 0.109261 4 6 0 -2.336603 -0.726281 -0.674651 5 6 0 -1.044451 0.803465 1.432458 6 1 0 -0.107070 1.233548 1.796230 7 1 0 -1.820346 1.161595 2.121178 8 6 0 -1.008551 -0.754185 1.456291 9 1 0 -0.047412 -1.130916 1.817336 10 1 0 -1.756783 -1.123575 2.169363 11 1 0 -1.226672 -2.436451 0.032167 12 1 0 -1.299123 2.429693 -0.055000 13 6 0 0.378929 -0.709572 -1.082713 14 6 0 0.372942 0.708403 -1.085793 15 6 0 1.484953 -1.137708 -0.195796 16 6 0 1.477014 1.143960 -0.198972 17 8 0 2.043705 0.005188 0.384781 18 8 0 1.888824 -2.238091 0.069813 19 8 0 1.877580 2.246005 0.062616 20 1 0 0.133681 -1.331902 -1.932842 21 1 0 0.132052 1.322159 -1.943750 22 1 0 -2.941253 1.187212 -1.452145 23 1 0 -2.910505 -1.299076 -1.399459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2053315 0.8627139 0.6619914 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9046794418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680992223 A.U. after 11 cycles Convg = 0.9294D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094022 0.000304437 -0.000087436 2 6 0.008632765 -0.004491758 0.002873713 3 6 0.008745905 -0.004437042 -0.003620284 4 6 -0.000241809 -0.000113777 -0.000232254 5 6 0.000160017 0.000188258 0.000086938 6 1 0.000063446 -0.000137136 -0.000064954 7 1 -0.000178534 -0.000041883 0.000145652 8 6 -0.000347478 0.000392825 -0.000558836 9 1 -0.000099604 -0.000002414 -0.000034864 10 1 -0.000058074 -0.000100221 0.000058015 11 1 0.000097958 -0.000206396 0.001090465 12 1 0.000073822 0.000034333 0.000260318 13 6 -0.009213364 0.004677596 0.004185106 14 6 -0.009482732 0.003828759 -0.003435706 15 6 0.000501134 -0.001155236 -0.000070574 16 6 0.000241971 -0.000815730 0.000295772 17 8 0.000249804 0.001395123 -0.000120216 18 8 0.000126794 0.000163029 0.000238421 19 8 0.000085089 0.000238331 -0.000824782 20 1 0.000263542 0.000106421 -0.000099629 21 1 0.000492951 0.000278464 0.000110347 22 1 -0.000007577 0.000035175 -0.000003810 23 1 -0.000012001 -0.000141157 -0.000191403 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482732 RMS 0.002584729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003012096 RMS 0.000478198 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 25 26 DE= -1.76D-05 DEPred=-2.19D-05 R= 8.06D-01 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.3732D+00 4.5284D-01 Trust test= 8.06D-01 RLast= 1.51D-01 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 0 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00049 0.00186 0.00389 0.00531 0.00579 Eigenvalues --- 0.00599 0.00659 0.00703 0.00771 0.01047 Eigenvalues --- 0.01145 0.01305 0.01490 0.01661 0.01721 Eigenvalues --- 0.02028 0.02067 0.02191 0.02275 0.02358 Eigenvalues --- 0.02716 0.02742 0.02888 0.02956 0.03289 Eigenvalues --- 0.03363 0.03706 0.03854 0.05037 0.05074 Eigenvalues --- 0.05255 0.05981 0.08899 0.09012 0.09387 Eigenvalues --- 0.09895 0.12038 0.13732 0.15284 0.17506 Eigenvalues --- 0.19706 0.23210 0.23451 0.25276 0.25455 Eigenvalues --- 0.26310 0.27569 0.28434 0.28711 0.28947 Eigenvalues --- 0.29549 0.29996 0.30879 0.33560 0.37156 Eigenvalues --- 0.40056 0.40204 0.48238 0.49220 0.86132 Eigenvalues --- 0.916731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.68965703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25077 -0.05232 -0.48859 0.20540 0.08473 Iteration 1 RMS(Cart)= 0.00472711 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66496 0.00035 -0.00005 0.00012 0.00008 2.66505 R2 2.62237 -0.00049 -0.00011 -0.00054 -0.00063 2.62174 R3 5.20537 -0.00138 -0.00182 -0.00173 -0.00357 5.20181 R4 5.39812 -0.00052 -0.00554 -0.00034 -0.00588 5.39224 R5 2.05526 -0.00002 0.00003 -0.00002 0.00001 2.05527 R6 2.86724 0.00033 0.00015 -0.00010 0.00006 2.86730 R7 2.05580 0.00047 0.00015 0.00006 0.00022 2.05602 R8 4.15738 -0.00293 0.00000 0.00000 0.00000 4.15738 R9 4.75769 -0.00160 0.00040 0.00385 0.00427 4.76196 R10 2.66351 0.00062 -0.00024 0.00047 0.00025 2.66376 R11 2.86588 0.00055 -0.00005 0.00039 0.00035 2.86623 R12 2.05211 0.00144 -0.00030 0.00049 0.00020 2.05231 R13 4.15738 -0.00301 0.00000 0.00000 0.00000 4.15738 R14 4.77232 -0.00166 -0.00138 0.00249 0.00114 4.77346 R15 5.18932 -0.00132 0.00072 0.00152 0.00223 5.19155 R16 5.36234 -0.00042 0.00397 0.00817 0.01215 5.37449 R17 2.05520 0.00001 0.00001 0.00002 0.00003 2.05524 R18 2.06663 0.00002 0.00000 0.00001 0.00001 2.06664 R19 2.07406 0.00007 -0.00003 0.00004 0.00001 2.07407 R20 2.94466 -0.00049 -0.00001 -0.00059 -0.00059 2.94407 R21 5.46377 -0.00155 -0.00024 0.00262 0.00237 5.46614 R22 2.06670 -0.00009 -0.00002 -0.00003 -0.00005 2.06664 R23 2.07420 0.00000 -0.00003 -0.00002 -0.00005 2.07416 R24 5.46835 -0.00143 0.00028 0.00170 0.00198 5.47033 R25 4.92890 -0.00143 -0.00148 0.00008 -0.00139 4.92751 R26 4.93547 -0.00180 0.00010 -0.00090 -0.00079 4.93468 R27 2.67962 0.00108 -0.00043 0.00113 0.00066 2.68028 R28 2.79859 0.00027 0.00005 0.00075 0.00080 2.79939 R29 2.04419 0.00065 0.00007 0.00015 0.00023 2.04442 R30 2.79982 0.00027 -0.00024 0.00039 0.00015 2.79996 R31 2.04476 0.00051 0.00002 -0.00033 -0.00030 2.04446 R32 2.64257 0.00098 0.00015 0.00001 0.00016 2.64273 R33 2.27121 0.00030 0.00024 0.00020 0.00044 2.27165 R34 2.64475 0.00072 0.00026 0.00009 0.00035 2.64509 R35 2.27033 0.00084 0.00016 0.00000 0.00016 2.27049 A1 2.06012 -0.00014 0.00000 0.00006 0.00005 2.06016 A2 2.09985 0.00015 -0.00026 0.00016 -0.00011 2.09974 A3 1.57808 0.00013 -0.00027 -0.00027 -0.00056 1.57751 A4 1.80182 0.00013 -0.00124 -0.00129 -0.00256 1.79927 A5 2.09966 -0.00009 0.00017 -0.00034 -0.00015 2.09951 A6 2.01537 0.00018 -0.00073 -0.00060 -0.00133 2.01404 A7 1.62914 0.00002 -0.00112 -0.00062 -0.00173 1.62741 A8 2.05827 -0.00021 0.00089 -0.00033 0.00057 2.05884 A9 2.07755 -0.00023 0.00029 0.00019 0.00049 2.07804 A10 2.02095 -0.00017 -0.00065 0.00022 -0.00042 2.02053 A11 2.18632 0.00060 0.00020 0.00102 0.00119 2.18751 A12 1.44637 0.00016 0.00145 0.00058 0.00203 1.44840 A13 2.06263 -0.00036 -0.00014 -0.00113 -0.00126 2.06137 A14 2.07929 -0.00018 0.00004 0.00009 0.00013 2.07942 A15 2.01873 -0.00003 0.00020 0.00043 0.00064 2.01937 A16 2.19023 0.00066 -0.00009 0.00009 -0.00005 2.19018 A17 1.45659 0.00007 -0.00245 -0.00137 -0.00381 1.45277 A18 2.06018 -0.00014 -0.00011 0.00018 0.00006 2.06024 A19 1.57442 0.00018 0.00026 0.00064 0.00088 1.57530 A20 1.78809 0.00022 0.00171 0.00147 0.00314 1.79123 A21 2.10164 -0.00011 0.00000 -0.00086 -0.00085 2.10079 A22 2.09714 0.00017 0.00008 0.00067 0.00074 2.09788 A23 2.01086 0.00019 -0.00018 0.00007 -0.00011 2.01075 A24 1.62229 0.00001 0.00002 0.00051 0.00055 1.62284 A25 1.93292 -0.00018 0.00003 -0.00008 -0.00005 1.93287 A26 1.86284 0.00025 0.00046 -0.00020 0.00029 1.86313 A27 1.96103 -0.00009 0.00010 0.00030 0.00037 1.96140 A28 1.84304 -0.00002 -0.00043 0.00026 -0.00019 1.84285 A29 1.94796 0.00002 -0.00002 0.00025 0.00024 1.94820 A30 1.45298 0.00014 -0.00209 0.00001 -0.00208 1.45089 A31 1.91014 0.00004 -0.00016 -0.00056 -0.00071 1.90943 A32 2.69944 -0.00029 -0.00004 -0.00106 -0.00113 2.69831 A33 1.53995 0.00015 0.00221 0.00138 0.00356 1.54351 A34 1.96151 -0.00010 -0.00022 0.00002 -0.00024 1.96128 A35 1.93309 -0.00017 0.00001 -0.00015 -0.00014 1.93294 A36 1.86314 0.00025 0.00008 -0.00016 -0.00006 1.86307 A37 1.94941 -0.00001 -0.00008 -0.00014 -0.00021 1.94921 A38 1.90778 0.00012 0.00008 0.00006 0.00016 1.90794 A39 1.55301 0.00013 -0.00220 -0.00100 -0.00322 1.54979 A40 1.84283 -0.00006 0.00017 0.00040 0.00054 1.84338 A41 1.44404 0.00019 0.00187 0.00121 0.00309 1.44713 A42 2.69531 -0.00035 0.00066 -0.00024 0.00038 2.69569 A43 1.86893 -0.00001 0.00055 -0.00009 0.00043 1.86936 A44 1.74926 0.00007 0.00112 0.00252 0.00365 1.75290 A45 0.92150 0.00036 -0.00018 -0.00048 -0.00066 0.92085 A46 0.82809 0.00057 -0.00005 0.00004 0.00000 0.82809 A47 1.57303 -0.00020 -0.00115 -0.00181 -0.00297 1.57006 A48 2.27546 0.00031 0.00056 0.00198 0.00253 2.27798 A49 0.82247 0.00058 0.00006 0.00008 0.00015 0.82262 A50 1.58609 -0.00016 0.00232 0.00151 0.00380 1.58989 A51 1.39810 -0.00009 -0.00044 0.00122 0.00081 1.39891 A52 2.17971 0.00065 -0.00135 0.00078 -0.00060 2.17911 A53 2.29215 0.00041 0.00070 0.00003 0.00066 2.29281 A54 1.58314 -0.00004 0.00240 0.00366 0.00607 1.58922 A55 1.38519 0.00011 -0.00241 -0.00019 -0.00258 1.38261 A56 1.86873 -0.00009 -0.00022 -0.00053 -0.00074 1.86799 A57 2.18051 -0.00018 0.00077 -0.00029 0.00049 2.18100 A58 2.06424 -0.00004 -0.00104 -0.00146 -0.00251 2.06172 A59 0.91984 0.00033 0.00046 -0.00022 0.00025 0.92009 A60 0.82651 0.00036 0.00026 0.00032 0.00059 0.82710 A61 1.55747 -0.00011 0.00126 0.00151 0.00277 1.56024 A62 2.29115 0.00015 -0.00089 -0.00174 -0.00264 2.28852 A63 1.86999 0.00000 -0.00044 -0.00004 -0.00051 1.86947 A64 1.77164 -0.00005 -0.00175 -0.00240 -0.00413 1.76751 A65 0.82403 0.00037 -0.00010 -0.00018 -0.00027 0.82376 A66 1.60386 -0.00011 -0.00214 -0.00179 -0.00396 1.59990 A67 1.40435 -0.00017 -0.00027 -0.00074 -0.00097 1.40338 A68 2.16858 0.00064 0.00077 0.00215 0.00290 2.17148 A69 2.29281 0.00025 -0.00031 0.00018 -0.00019 2.29262 A70 1.61791 -0.00014 -0.00329 -0.00325 -0.00653 1.61138 A71 1.36595 0.00026 0.00158 0.00278 0.00437 1.37032 A72 1.86453 0.00002 0.00061 -0.00042 0.00020 1.86473 A73 2.17715 -0.00018 0.00025 0.00071 0.00097 2.17812 A74 2.06434 -0.00011 0.00025 -0.00043 -0.00020 2.06414 A75 1.88681 0.00012 0.00002 0.00054 0.00055 1.88736 A76 2.27575 0.00004 0.00006 -0.00047 -0.00040 2.27535 A77 2.12029 -0.00016 -0.00007 -0.00010 -0.00017 2.12013 A78 1.88830 0.00012 -0.00048 0.00065 0.00016 1.88846 A79 2.27634 -0.00021 -0.00048 0.00101 0.00054 2.27688 A80 2.11830 0.00008 0.00095 -0.00169 -0.00073 2.11757 A81 1.90716 -0.00021 0.00015 -0.00076 -0.00061 1.90655 D1 -0.68742 -0.00084 0.00055 -0.00084 -0.00028 -0.68770 D2 2.99450 0.00039 -0.00030 -0.00107 -0.00140 2.99310 D3 2.68496 -0.00045 0.00096 -0.00022 0.00076 2.68572 D4 0.08370 0.00077 0.00011 -0.00045 -0.00036 0.08334 D5 -0.00617 0.00001 0.00149 0.00123 0.00272 -0.00344 D6 -0.82352 0.00065 0.00155 0.00144 0.00299 -0.82053 D7 -1.15072 0.00046 0.00271 0.00248 0.00521 -1.14551 D8 -2.91343 0.00035 0.00159 0.00122 0.00282 -2.91061 D9 0.80750 -0.00062 0.00203 0.00170 0.00373 0.81123 D10 -0.00985 0.00002 0.00209 0.00192 0.00400 -0.00585 D11 -0.33705 -0.00017 0.00324 0.00296 0.00622 -0.33083 D12 -2.09976 -0.00028 0.00213 0.00169 0.00383 -2.09593 D13 1.12552 -0.00043 0.00312 0.00238 0.00549 1.13101 D14 0.30817 0.00022 0.00318 0.00259 0.00576 0.31393 D15 -0.01903 0.00003 0.00434 0.00363 0.00798 -0.01106 D16 -1.78174 -0.00009 0.00322 0.00237 0.00558 -1.77615 D17 2.90466 -0.00034 0.00102 0.00067 0.00169 2.90635 D18 2.08731 0.00030 0.00108 0.00089 0.00196 2.08927 D19 1.76011 0.00011 0.00224 0.00192 0.00417 1.76428 D20 -0.00260 -0.00001 0.00112 0.00066 0.00178 -0.00082 D21 -1.60345 0.00002 -0.00034 -0.00031 -0.00065 -1.60410 D22 -2.69701 -0.00016 0.00020 -0.00009 0.00012 -2.69689 D23 0.01908 -0.00006 -0.00403 -0.00372 -0.00775 0.01133 D24 -1.93457 -0.00004 -0.00578 -0.00397 -0.00973 -1.94430 D25 2.51171 -0.00002 -0.00014 0.00043 0.00029 2.51200 D26 1.41815 -0.00020 0.00040 0.00066 0.00106 1.41920 D27 -2.14895 -0.00010 -0.00384 -0.00297 -0.00681 -2.15576 D28 2.18058 -0.00008 -0.00558 -0.00322 -0.00879 2.17180 D29 2.85482 0.00060 -0.00419 -0.00103 -0.00523 2.84958 D30 -1.43057 0.00062 -0.00443 -0.00087 -0.00532 -1.43589 D31 0.66325 0.00077 -0.00427 -0.00152 -0.00579 0.65745 D32 -0.80983 -0.00061 -0.00310 -0.00080 -0.00389 -0.81372 D33 1.18797 -0.00059 -0.00333 -0.00065 -0.00398 1.18399 D34 -3.00140 -0.00043 -0.00317 -0.00129 -0.00445 -3.00585 D35 0.93475 -0.00015 -0.00151 0.00080 -0.00071 0.93404 D36 2.93255 -0.00013 -0.00174 0.00095 -0.00080 2.93175 D37 -1.25682 0.00003 -0.00158 0.00031 -0.00127 -1.25808 D38 1.91244 0.00019 0.00355 0.00191 0.00545 1.91789 D39 0.68843 0.00078 0.00008 0.00046 0.00053 0.68897 D40 -2.68686 0.00040 -0.00003 0.00026 0.00022 -2.68665 D41 -2.98647 -0.00036 0.00035 -0.00062 -0.00025 -2.98672 D42 -0.07858 -0.00074 0.00024 -0.00082 -0.00057 -0.07915 D43 -0.63892 -0.00078 -0.00381 -0.00273 -0.00653 -0.64545 D44 -2.83291 -0.00055 -0.00354 -0.00244 -0.00597 -2.83887 D45 1.45247 -0.00053 -0.00379 -0.00275 -0.00650 1.44597 D46 3.01783 0.00037 -0.00402 -0.00160 -0.00564 3.01219 D47 0.82384 0.00060 -0.00375 -0.00132 -0.00508 0.81876 D48 -1.17396 0.00062 -0.00400 -0.00162 -0.00561 -1.17958 D49 1.25858 -0.00012 -0.00076 -0.00011 -0.00088 1.25770 D50 -0.93541 0.00011 -0.00048 0.00017 -0.00032 -0.93573 D51 -2.93321 0.00013 -0.00074 -0.00014 -0.00086 -2.93407 D52 1.60745 -0.00012 -0.00028 -0.00047 -0.00075 1.60669 D53 2.69715 0.00025 -0.00007 -0.00005 -0.00013 2.69702 D54 0.01914 -0.00006 -0.00406 -0.00374 -0.00779 0.01135 D55 1.98755 -0.00025 -0.00522 -0.00541 -0.01064 1.97690 D56 -2.50900 -0.00008 -0.00018 -0.00107 -0.00126 -2.51026 D57 -1.41930 0.00028 0.00003 -0.00066 -0.00064 -1.41994 D58 2.18587 -0.00003 -0.00396 -0.00435 -0.00830 2.17758 D59 -2.12891 -0.00022 -0.00512 -0.00602 -0.01115 -2.14006 D60 1.00006 -0.00047 0.00376 0.00271 0.00647 1.00654 D61 -0.01740 0.00006 0.00545 0.00311 0.00856 -0.00884 D62 2.16769 -0.00025 0.00522 0.00282 0.00802 2.17571 D63 -2.08266 -0.00026 0.00543 0.00326 0.00867 -2.07399 D64 0.74053 -0.00051 0.00409 0.00191 0.00598 0.74651 D65 -2.20075 0.00036 0.00535 0.00279 0.00815 -2.19259 D66 -0.01566 0.00004 0.00512 0.00250 0.00762 -0.00805 D67 2.01718 0.00003 0.00533 0.00294 0.00827 2.02544 D68 -1.44282 -0.00022 0.00399 0.00158 0.00558 -1.43724 D69 2.04875 0.00034 0.00598 0.00268 0.00868 2.05742 D70 -2.04936 0.00003 0.00576 0.00239 0.00814 -2.04121 D71 -0.01651 0.00002 0.00597 0.00283 0.00879 -0.00772 D72 2.80667 -0.00023 0.00462 0.00147 0.00610 2.81278 D73 -0.76912 0.00057 0.00398 0.00333 0.00733 -0.76179 D74 1.41597 0.00025 0.00376 0.00304 0.00679 1.42276 D75 -2.83438 0.00025 0.00397 0.00348 0.00744 -2.82694 D76 -0.01119 -0.00001 0.00263 0.00213 0.00475 -0.00644 D77 -2.77665 -0.00004 -0.00224 -0.00103 -0.00327 -2.77993 D78 -1.67863 0.00012 -0.00212 -0.00037 -0.00250 -1.68113 D79 1.97770 -0.00001 -0.00550 -0.00430 -0.00980 1.96790 D80 0.11457 -0.00005 -0.00648 -0.00418 -0.01067 0.10390 D81 -1.94187 0.00009 -0.00674 -0.00351 -0.01026 -1.95213 D82 -0.81306 0.00001 -0.00802 -0.00119 -0.00920 -0.82226 D83 0.28496 0.00016 -0.00791 -0.00053 -0.00843 0.27653 D84 -2.34190 0.00004 -0.01129 -0.00445 -0.01572 -2.35762 D85 2.07816 -0.00001 -0.01227 -0.00433 -0.01660 2.06156 D86 0.02172 0.00014 -0.01252 -0.00367 -0.01619 0.00553 D87 1.55168 -0.00003 -0.00209 -0.00109 -0.00318 1.54850 D88 2.64971 0.00013 -0.00198 -0.00043 -0.00241 2.64730 D89 0.02285 0.00000 -0.00536 -0.00435 -0.00970 0.01314 D90 -1.84028 -0.00005 -0.00634 -0.00423 -0.01058 -1.85087 D91 2.38646 0.00010 -0.00659 -0.00356 -0.01017 2.37629 D92 -1.53917 0.00012 -0.00214 -0.00091 -0.00305 -1.54222 D93 -2.63894 -0.00023 -0.00217 -0.00126 -0.00343 -2.64236 D94 0.02281 0.00000 -0.00535 -0.00434 -0.00968 0.01313 D95 1.89343 -0.00006 -0.00597 -0.00518 -0.01114 1.88229 D96 -2.33586 -0.00005 -0.00778 -0.00600 -0.01376 -2.34962 D97 2.78887 0.00016 -0.00225 -0.00083 -0.00308 2.78579 D98 1.68911 -0.00019 -0.00228 -0.00118 -0.00346 1.68565 D99 -1.93233 0.00004 -0.00546 -0.00426 -0.00972 -1.94205 D100 -0.06172 -0.00001 -0.00608 -0.00511 -0.01117 -0.07289 D101 1.99218 -0.00001 -0.00789 -0.00592 -0.01380 1.97839 D102 0.84848 0.00012 -0.00714 -0.00428 -0.01143 0.83705 D103 -0.25128 -0.00023 -0.00717 -0.00462 -0.01181 -0.26309 D104 2.41047 0.00000 -0.01035 -0.00770 -0.01807 2.39240 D105 -2.00210 -0.00005 -0.01097 -0.00855 -0.01952 -2.02163 D106 0.05180 -0.00005 -0.01278 -0.00936 -0.02215 0.02965 D107 -0.46232 -0.00016 0.00338 0.00322 0.00661 -0.45571 D108 -0.02412 0.00001 0.00498 0.00475 0.00972 -0.01440 D109 0.45648 0.00018 0.00401 0.00316 0.00715 0.46363 D110 -0.04580 -0.00001 0.00750 0.00697 0.01446 -0.03133 D111 1.86336 -0.00004 0.00309 0.00185 0.00494 1.86830 D112 -1.90130 -0.00048 0.00492 0.00139 0.00632 -1.89498 D113 -0.00964 0.00003 0.00204 0.00188 0.00392 -0.00572 D114 0.42856 0.00020 0.00364 0.00341 0.00703 0.43559 D115 0.90916 0.00036 0.00268 0.00182 0.00446 0.91362 D116 0.40688 0.00018 0.00616 0.00563 0.01177 0.41865 D117 2.31603 0.00015 0.00176 0.00051 0.00225 2.31828 D118 -1.44862 -0.00030 0.00359 0.00005 0.00363 -1.44499 D119 -0.93110 -0.00033 0.00224 0.00241 0.00469 -0.92641 D120 -0.49290 -0.00017 0.00385 0.00394 0.00780 -0.48510 D121 -0.01230 0.00000 0.00288 0.00235 0.00523 -0.00707 D122 -0.51457 -0.00018 0.00637 0.00616 0.01254 -0.50204 D123 1.39458 -0.00021 0.00196 0.00104 0.00301 1.39759 D124 -2.37008 -0.00066 0.00379 0.00058 0.00439 -2.36568 D125 -0.46375 -0.00010 0.00565 0.00545 0.01112 -0.45262 D126 -0.02555 0.00007 0.00725 0.00697 0.01423 -0.01132 D127 0.45505 0.00023 0.00629 0.00538 0.01166 0.46671 D128 -0.04722 0.00005 0.00977 0.00919 0.01897 -0.02825 D129 1.86193 0.00002 0.00537 0.00407 0.00945 1.87138 D130 -1.90273 -0.00043 0.00720 0.00362 0.01083 -1.89190 D131 -2.32591 -0.00020 0.00198 0.00064 0.00264 -2.32327 D132 -1.88771 -0.00003 0.00358 0.00217 0.00575 -1.88196 D133 -1.40711 0.00014 0.00262 0.00058 0.00318 -1.40393 D134 -1.90938 -0.00005 0.00610 0.00439 0.01049 -1.89890 D135 -0.00023 -0.00008 0.00170 -0.00073 0.00097 0.00074 D136 2.51830 -0.00052 0.00352 -0.00118 0.00234 2.52064 D137 1.42702 0.00030 0.00320 0.00482 0.00802 1.43504 D138 1.86522 0.00046 0.00480 0.00634 0.01113 1.87635 D139 2.34582 0.00063 0.00384 0.00475 0.00856 2.35438 D140 1.84354 0.00044 0.00732 0.00856 0.01587 1.85942 D141 -2.53049 0.00041 0.00292 0.00344 0.00635 -2.52414 D142 -0.01196 -0.00003 0.00474 0.00299 0.00773 -0.00423 D143 -1.87038 0.00021 -0.00270 0.00200 -0.00069 -1.87106 D144 1.24303 0.00007 -0.00232 0.00094 -0.00137 1.24166 D145 -1.76127 0.00040 -0.00018 0.00474 0.00458 -1.75669 D146 1.35213 0.00026 0.00021 0.00368 0.00390 1.35603 D147 -1.45660 0.00039 -0.00409 0.00067 -0.00341 -1.46001 D148 1.65680 0.00025 -0.00370 -0.00039 -0.00409 1.65271 D149 -2.26190 -0.00020 -0.00346 0.00128 -0.00216 -2.26406 D150 0.85150 -0.00035 -0.00307 0.00022 -0.00284 0.84866 D151 0.07687 0.00020 -0.00172 0.00275 0.00102 0.07788 D152 -3.09292 0.00006 -0.00133 0.00169 0.00034 -3.09258 D153 2.65481 -0.00031 -0.00214 -0.00065 -0.00276 2.65205 D154 -0.51497 -0.00045 -0.00175 -0.00171 -0.00344 -0.51841 D155 1.74389 -0.00014 0.00085 -0.00070 0.00013 1.74403 D156 -1.37354 -0.00007 0.00118 0.00037 0.00153 -1.37201 D157 1.87964 -0.00009 -0.00209 -0.00269 -0.00480 1.87484 D158 -1.23779 -0.00002 -0.00176 -0.00163 -0.00340 -1.24119 D159 1.47854 -0.00026 -0.00355 -0.00358 -0.00714 1.47140 D160 -1.63889 -0.00019 -0.00323 -0.00251 -0.00574 -1.64463 D161 2.27747 0.00013 -0.00278 -0.00302 -0.00583 2.27164 D162 -0.83997 0.00020 -0.00245 -0.00195 -0.00443 -0.84439 D163 -0.07646 -0.00008 -0.00111 -0.00153 -0.00262 -0.07907 D164 3.08929 -0.00001 -0.00078 -0.00046 -0.00122 3.08808 D165 -2.64228 0.00036 -0.00278 -0.00158 -0.00437 -2.64665 D166 0.52347 0.00043 -0.00245 -0.00052 -0.00297 0.52050 D167 -0.12692 -0.00025 0.00102 -0.00373 -0.00268 -0.12960 D168 3.03985 -0.00012 0.00067 -0.00277 -0.00207 3.03778 D169 0.12692 0.00020 0.00001 0.00328 0.00326 0.13018 D170 -3.03621 0.00013 -0.00030 0.00237 0.00204 -3.03418 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.024572 0.001800 NO RMS Displacement 0.004727 0.001200 NO Predicted change in Energy=-1.091091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324436 -0.840594 -0.687801 2 6 0 -1.440873 0.031612 -1.356730 3 6 0 -1.428295 0.036581 1.356231 4 6 0 -2.319303 -0.836256 0.699547 5 6 0 -1.242762 1.421906 -0.782224 6 1 0 -0.342414 1.886511 -1.193947 7 1 0 -2.080498 2.034236 -1.139810 8 6 0 -1.228527 1.423492 0.775646 9 1 0 -0.317455 1.881448 1.170904 10 1 0 -2.055325 2.043340 1.145664 11 1 0 -1.303213 -0.046244 2.431857 12 1 0 -1.328697 -0.054796 -2.435476 13 6 0 0.425550 -0.951025 0.702133 14 6 0 0.426315 -0.939600 -0.716162 15 6 0 1.430018 0.043869 1.144504 16 6 0 1.433189 0.062704 -1.136826 17 8 0 1.928221 0.693279 0.010580 18 8 0 1.799098 0.339079 2.249804 19 8 0 1.810136 0.376110 -2.233763 20 1 0 0.273632 -1.829554 1.314936 21 1 0 0.278461 -1.810572 -1.340678 22 1 0 -2.825507 -1.637827 -1.232069 23 1 0 -2.816574 -1.629035 1.253679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410282 0.000000 3 C 2.398035 2.712995 0.000000 4 C 1.387364 2.398564 1.409601 0.000000 5 C 2.509550 1.517308 2.554709 2.907556 0.000000 6 H 3.409061 2.161888 3.332385 3.860942 1.093618 7 H 2.920353 2.113451 3.262854 3.417600 1.097550 8 C 2.910117 2.555279 1.516743 2.510388 1.557935 9 H 3.859050 3.327596 2.161445 3.408150 2.209543 10 H 3.427986 3.269033 2.112957 2.925881 2.182473 11 H 3.377300 3.791887 1.086037 2.158114 3.534039 12 H 2.159478 1.088000 3.794116 3.379401 2.218395 13 C 3.083267 2.947546 2.199988 2.747252 3.258432 14 C 2.752678 2.199993 2.947425 3.090845 2.892558 15 C 4.270309 3.807668 2.866152 3.876855 3.571416 16 C 3.890670 2.882630 3.795274 4.273358 3.022231 17 O 4.574450 3.695691 3.675354 4.566794 3.348816 18 O 5.198527 4.857884 3.362446 4.554770 4.429291 19 O 4.578761 3.384808 4.846728 5.208301 3.538480 20 H 3.426215 3.679846 2.526008 2.844055 4.155661 21 H 2.853451 2.519923 3.687588 3.443862 3.615924 22 H 1.087603 2.172505 3.384545 2.151720 3.474105 23 H 2.152483 3.385932 2.170741 1.087584 3.991244 6 7 8 9 10 6 H 0.000000 7 H 1.745190 0.000000 8 C 2.208818 2.183536 0.000000 9 H 2.364989 2.910509 1.093620 0.000000 10 H 2.903866 2.285630 1.097597 1.745577 0.000000 11 H 4.219613 4.205874 2.215568 2.505537 2.566384 12 H 2.506556 2.570605 3.536478 4.216353 4.213636 13 C 3.498071 4.311010 2.894772 2.965587 3.913781 14 C 2.967512 3.912453 3.247798 3.474554 4.303819 15 C 3.464852 4.637172 3.017827 2.535952 4.018146 16 C 2.546036 4.029012 3.548806 3.420263 4.615453 17 O 2.833809 4.380798 3.329203 2.793056 4.356572 18 O 4.340512 5.423495 3.537741 2.832441 4.356628 19 O 2.827720 4.368426 4.403070 4.287709 5.398330 20 H 4.525831 5.147482 3.623482 3.760540 4.522388 21 H 3.751725 4.515261 4.148375 4.504905 5.145978 22 H 4.311399 3.748012 3.994113 4.944684 4.449469 23 H 4.946858 4.437359 3.473951 4.309981 3.752000 11 12 13 14 15 11 H 0.000000 12 H 4.867408 0.000000 13 C 2.607526 3.704754 0.000000 14 C 3.701266 2.611319 1.418341 0.000000 15 C 3.022573 4.520675 1.481372 2.331675 0.000000 16 C 4.498362 3.054229 2.329110 1.481677 2.281410 17 O 4.105075 4.141295 2.332381 2.334560 1.398472 18 O 3.131445 5.647132 2.438501 3.509488 1.202106 19 O 5.624885 3.174688 3.506829 2.439091 3.415781 20 H 2.629476 4.447788 1.081859 2.222766 2.208164 21 H 4.454948 2.619980 2.221156 1.081884 3.307743 22 H 4.274912 2.488899 3.844763 3.365713 5.156131 23 H 2.486683 4.278069 3.357866 3.856413 4.565530 16 17 18 19 20 16 C 0.000000 17 O 1.399722 0.000000 18 O 3.417533 2.270738 0.000000 19 O 1.201492 2.269717 4.483733 0.000000 20 H 3.307015 3.286897 2.811404 4.451860 0.000000 21 H 2.210003 3.288902 4.452516 2.815174 2.655686 22 H 4.586651 5.438397 6.117072 5.152526 4.016050 23 H 5.161102 5.426925 5.115679 6.131012 3.097310 21 22 23 21 H 0.000000 22 H 3.110668 0.000000 23 H 4.042634 2.485779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350277 0.676123 -0.697352 2 6 0 -1.382046 1.354903 0.071206 3 6 0 -1.360371 -1.357868 0.098600 4 6 0 -2.340295 -0.711114 -0.681420 5 6 0 -1.037033 0.793448 1.437939 6 1 0 -0.094145 1.211382 1.801661 7 1 0 -1.806883 1.154677 2.131813 8 6 0 -1.017747 -0.764307 1.451672 9 1 0 -0.062322 -1.153357 1.814725 10 1 0 -1.773611 -1.130558 2.158247 11 1 0 -1.241263 -2.433915 0.012509 12 1 0 -1.283015 2.433072 -0.035969 13 6 0 0.377273 -0.708570 -1.084175 14 6 0 0.374715 0.709768 -1.085324 15 6 0 1.482177 -1.139660 -0.196590 16 6 0 1.480042 1.141748 -0.198185 17 8 0 2.042280 0.001210 0.386866 18 8 0 1.883770 -2.241411 0.067846 19 8 0 1.884353 2.242321 0.064217 20 1 0 0.135785 -1.329638 -1.936453 21 1 0 0.134121 1.326043 -1.941357 22 1 0 -2.934121 1.212027 -1.442210 23 1 0 -2.916392 -1.273513 -1.412624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2051563 0.8625417 0.6620202 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8563872842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681011127 A.U. after 10 cycles Convg = 0.8976D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113946 0.000251098 -0.000286362 2 6 0.008667087 -0.004537877 0.002778180 3 6 0.008858724 -0.004488378 -0.003596475 4 6 -0.000222459 -0.000150212 0.000009114 5 6 0.000103504 0.000197602 -0.000026003 6 1 0.000045612 -0.000115102 -0.000054012 7 1 -0.000164141 -0.000081931 0.000068952 8 6 -0.000197526 0.000228525 -0.000362801 9 1 -0.000056020 -0.000012762 -0.000011587 10 1 -0.000053558 -0.000091451 0.000075457 11 1 0.000035060 -0.000153173 0.001011033 12 1 0.000035383 0.000010247 0.000336603 13 6 -0.009021401 0.004717658 0.004113751 14 6 -0.009274398 0.004247109 -0.003341124 15 6 0.000374280 -0.000812814 0.000237279 16 6 0.000324311 -0.000605721 0.000229905 17 8 0.000166000 0.001050198 -0.000056674 18 8 0.000010273 0.000018883 -0.000111999 19 8 -0.000028705 0.000094618 -0.000742523 20 1 0.000092680 0.000097329 -0.000219488 21 1 0.000432793 0.000175830 0.000084820 22 1 0.000009199 0.000036197 -0.000017370 23 1 -0.000022752 -0.000075872 -0.000118675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009274398 RMS 0.002570491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003035155 RMS 0.000475293 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -1.89D-05 DEPred=-1.09D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.3732D+00 2.9873D-01 Trust test= 1.73D+00 RLast= 9.96D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 -1 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00052 0.00172 0.00388 0.00525 0.00560 Eigenvalues --- 0.00595 0.00648 0.00715 0.00748 0.01051 Eigenvalues --- 0.01148 0.01263 0.01482 0.01683 0.01697 Eigenvalues --- 0.02024 0.02065 0.02188 0.02207 0.02355 Eigenvalues --- 0.02643 0.02739 0.02773 0.02979 0.03048 Eigenvalues --- 0.03354 0.03697 0.03799 0.05011 0.05085 Eigenvalues --- 0.05234 0.05819 0.08907 0.08994 0.09232 Eigenvalues --- 0.09880 0.11899 0.13725 0.16149 0.17598 Eigenvalues --- 0.18960 0.22388 0.23218 0.24695 0.25316 Eigenvalues --- 0.26038 0.27657 0.28434 0.28455 0.28829 Eigenvalues --- 0.29552 0.29975 0.30258 0.33020 0.35734 Eigenvalues --- 0.40056 0.40180 0.46325 0.49365 0.83367 Eigenvalues --- 0.900031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.34381066D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55745 -1.34291 -0.57362 0.22994 0.12913 Iteration 1 RMS(Cart)= 0.00815083 RMS(Int)= 0.00004788 Iteration 2 RMS(Cart)= 0.00004215 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002219 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66505 0.00036 0.00011 0.00032 0.00046 2.66550 R2 2.62174 -0.00030 -0.00055 0.00008 -0.00044 2.62130 R3 5.20181 -0.00137 -0.00375 -0.00042 -0.00419 5.19762 R4 5.39224 -0.00051 -0.00251 -0.00094 -0.00341 5.38883 R5 2.05527 -0.00002 0.00000 -0.00001 -0.00001 2.05526 R6 2.86730 0.00034 0.00011 0.00018 0.00032 2.86761 R7 2.05602 0.00041 0.00072 -0.00053 0.00019 2.05621 R8 4.15738 -0.00294 0.00001 0.00000 0.00001 4.15739 R9 4.76196 -0.00159 0.01001 0.00237 0.01237 4.77433 R10 2.66376 0.00059 0.00041 0.00069 0.00114 2.66490 R11 2.86623 0.00051 0.00063 0.00045 0.00110 2.86733 R12 2.05231 0.00135 0.00065 0.00064 0.00129 2.05361 R13 4.15738 -0.00304 0.00001 0.00000 0.00000 4.15738 R14 4.77346 -0.00169 0.00135 -0.00173 -0.00035 4.77311 R15 5.19155 -0.00133 0.00406 0.00275 0.00679 5.19834 R16 5.37449 -0.00048 0.01700 0.00339 0.02035 5.39484 R17 2.05524 0.00000 0.00004 0.00002 0.00006 2.05530 R18 2.06664 0.00001 -0.00004 -0.00002 -0.00006 2.06658 R19 2.07407 0.00006 -0.00002 0.00005 0.00002 2.07409 R20 2.94407 -0.00030 -0.00043 -0.00008 -0.00049 2.94358 R21 5.46614 -0.00161 0.00622 -0.00040 0.00580 5.47195 R22 2.06664 -0.00005 -0.00012 0.00001 -0.00012 2.06652 R23 2.07416 0.00001 -0.00010 0.00011 0.00001 2.07417 R24 5.47033 -0.00155 0.00354 -0.00410 -0.00058 5.46975 R25 4.92751 -0.00144 -0.00151 0.00417 0.00267 4.93018 R26 4.93468 -0.00180 -0.00297 0.00011 -0.00285 4.93183 R27 2.68028 0.00104 0.00120 0.00012 0.00129 2.68156 R28 2.79939 0.00011 0.00080 0.00011 0.00091 2.80029 R29 2.04442 0.00066 -0.00006 -0.00042 -0.00048 2.04394 R30 2.79996 0.00014 0.00047 -0.00032 0.00016 2.80012 R31 2.04446 0.00061 -0.00008 -0.00004 -0.00010 2.04436 R32 2.64273 0.00083 0.00186 0.00027 0.00213 2.64486 R33 2.27165 -0.00010 0.00041 -0.00019 0.00021 2.27187 R34 2.64509 0.00062 0.00025 0.00064 0.00088 2.64597 R35 2.27049 0.00069 0.00038 0.00049 0.00087 2.27136 A1 2.06016 -0.00014 0.00014 -0.00032 -0.00020 2.05997 A2 2.09974 0.00014 0.00046 -0.00105 -0.00059 2.09915 A3 1.57751 0.00011 -0.00040 -0.00024 -0.00066 1.57685 A4 1.79927 0.00012 -0.00351 -0.00112 -0.00465 1.79462 A5 2.09951 -0.00008 -0.00110 0.00161 0.00051 2.10001 A6 2.01404 0.00020 -0.00239 0.00035 -0.00204 2.01200 A7 1.62741 0.00002 -0.00264 0.00025 -0.00238 1.62503 A8 2.05884 -0.00021 -0.00015 0.00054 0.00040 2.05924 A9 2.07804 -0.00023 0.00081 -0.00026 0.00054 2.07858 A10 2.02053 -0.00016 -0.00015 -0.00013 -0.00026 2.02027 A11 2.18751 0.00060 0.00256 -0.00027 0.00226 2.18976 A12 1.44840 0.00017 0.00175 0.00127 0.00301 1.45141 A13 2.06137 -0.00032 -0.00240 0.00047 -0.00191 2.05946 A14 2.07942 -0.00019 0.00039 -0.00103 -0.00064 2.07878 A15 2.01937 -0.00006 0.00088 -0.00012 0.00074 2.02011 A16 2.19018 0.00064 0.00023 -0.00220 -0.00197 2.18821 A17 1.45277 0.00011 -0.00476 0.00116 -0.00356 1.44922 A18 2.06024 -0.00015 -0.00009 0.00021 0.00010 2.06034 A19 1.57530 0.00015 0.00080 0.00027 0.00103 1.57634 A20 1.79123 0.00018 0.00356 0.00072 0.00422 1.79545 A21 2.10079 -0.00008 -0.00223 0.00220 -0.00001 2.10078 A22 2.09788 0.00016 0.00198 -0.00153 0.00045 2.09833 A23 2.01075 0.00021 -0.00012 0.00334 0.00323 2.01397 A24 1.62284 0.00002 0.00093 0.00366 0.00461 1.62745 A25 1.93287 -0.00017 -0.00004 -0.00028 -0.00034 1.93253 A26 1.86313 0.00022 -0.00015 -0.00047 -0.00063 1.86250 A27 1.96140 -0.00011 0.00032 0.00011 0.00043 1.96183 A28 1.84285 -0.00003 0.00028 0.00034 0.00059 1.84344 A29 1.94820 0.00002 0.00033 -0.00006 0.00027 1.94847 A30 1.45089 0.00015 -0.00181 -0.00020 -0.00200 1.44889 A31 1.90943 0.00009 -0.00079 0.00037 -0.00037 1.90906 A32 2.69831 -0.00031 -0.00282 -0.00031 -0.00309 2.69522 A33 1.54351 0.00011 0.00464 -0.00022 0.00440 1.54791 A34 1.96128 -0.00011 -0.00030 -0.00006 -0.00040 1.96088 A35 1.93294 -0.00016 -0.00013 -0.00038 -0.00050 1.93244 A36 1.86307 0.00023 -0.00043 0.00015 -0.00025 1.86282 A37 1.94921 0.00000 -0.00031 0.00032 0.00002 1.94923 A38 1.90794 0.00012 0.00016 -0.00022 -0.00005 1.90789 A39 1.54979 0.00012 -0.00423 0.00025 -0.00400 1.54578 A40 1.84338 -0.00006 0.00110 0.00019 0.00129 1.84467 A41 1.44713 0.00019 0.00439 -0.00191 0.00248 1.44961 A42 2.69569 -0.00035 -0.00002 0.00114 0.00110 2.69679 A43 1.86936 0.00002 0.00115 -0.00012 0.00099 1.87035 A44 1.75290 0.00003 0.00553 0.00443 0.00998 1.76288 A45 0.92085 0.00037 -0.00123 0.00054 -0.00067 0.92017 A46 0.82809 0.00054 0.00001 -0.00060 -0.00058 0.82751 A47 1.57006 -0.00016 -0.00365 -0.00143 -0.00508 1.56498 A48 2.27798 0.00026 0.00380 0.00385 0.00762 2.28561 A49 0.82262 0.00056 0.00018 0.00034 0.00052 0.82314 A50 1.58989 -0.00014 0.00574 0.00112 0.00684 1.59673 A51 1.39891 -0.00013 0.00179 0.00230 0.00414 1.40306 A52 2.17911 0.00065 -0.00091 -0.00040 -0.00128 2.17784 A53 2.29281 0.00042 0.00146 -0.00054 0.00084 2.29365 A54 1.58922 -0.00007 0.00876 0.00545 0.01421 1.60343 A55 1.38261 0.00012 -0.00325 -0.00142 -0.00464 1.37797 A56 1.86799 -0.00008 -0.00122 -0.00105 -0.00226 1.86572 A57 2.18100 -0.00022 -0.00040 -0.00059 -0.00101 2.17999 A58 2.06172 0.00001 -0.00274 -0.00015 -0.00295 2.05877 A59 0.92009 0.00034 -0.00033 0.00032 0.00001 0.92010 A60 0.82710 0.00035 0.00094 -0.00007 0.00089 0.82799 A61 1.56024 -0.00010 0.00336 0.00144 0.00477 1.56502 A62 2.28852 0.00014 -0.00456 0.00179 -0.00280 2.28572 A63 1.86947 0.00002 -0.00138 0.00021 -0.00122 1.86826 A64 1.76751 -0.00006 -0.00640 0.00103 -0.00535 1.76217 A65 0.82376 0.00037 -0.00038 -0.00005 -0.00042 0.82333 A66 1.59990 -0.00009 -0.00601 -0.00112 -0.00714 1.59276 A67 1.40338 -0.00018 -0.00151 0.00260 0.00114 1.40452 A68 2.17148 0.00063 0.00570 0.00175 0.00744 2.17892 A69 2.29262 0.00025 -0.00063 0.00011 -0.00060 2.29202 A70 1.61138 -0.00014 -0.00974 -0.00074 -0.01047 1.60091 A71 1.37032 0.00026 0.00776 0.00221 0.00995 1.38027 A72 1.86473 0.00004 0.00063 0.00104 0.00169 1.86642 A73 2.17812 -0.00021 0.00113 -0.00031 0.00085 2.17897 A74 2.06414 -0.00010 -0.00116 -0.00245 -0.00362 2.06052 A75 1.88736 0.00008 0.00077 0.00060 0.00136 1.88872 A76 2.27535 0.00002 0.00068 -0.00154 -0.00085 2.27450 A77 2.12013 -0.00011 -0.00148 0.00095 -0.00052 2.11960 A78 1.88846 0.00005 0.00021 -0.00065 -0.00046 1.88800 A79 2.27688 -0.00032 0.00018 -0.00247 -0.00228 2.27460 A80 2.11757 0.00027 -0.00042 0.00308 0.00267 2.12024 A81 1.90655 -0.00012 -0.00109 -0.00046 -0.00156 1.90498 D1 -0.68770 -0.00084 -0.00187 0.00040 -0.00147 -0.68917 D2 2.99310 0.00039 -0.00285 0.00014 -0.00273 2.99037 D3 2.68572 -0.00045 0.00072 -0.00094 -0.00021 2.68552 D4 0.08334 0.00078 -0.00025 -0.00120 -0.00147 0.08187 D5 -0.00344 0.00000 0.00350 0.00011 0.00361 0.00017 D6 -0.82053 0.00067 0.00448 0.00109 0.00558 -0.81495 D7 -1.14551 0.00046 0.00751 0.00177 0.00927 -1.13624 D8 -2.91061 0.00035 0.00484 -0.00387 0.00098 -2.90963 D9 0.81123 -0.00065 0.00466 0.00028 0.00494 0.81617 D10 -0.00585 0.00002 0.00564 0.00126 0.00691 0.00106 D11 -0.33083 -0.00018 0.00867 0.00194 0.01060 -0.32023 D12 -2.09593 -0.00030 0.00600 -0.00370 0.00231 -2.09362 D13 1.13101 -0.00044 0.00700 0.00093 0.00789 1.13890 D14 0.31393 0.00023 0.00798 0.00191 0.00986 0.32379 D15 -0.01106 0.00003 0.01100 0.00258 0.01355 0.00250 D16 -1.77615 -0.00009 0.00834 -0.00305 0.00526 -1.77089 D17 2.90635 -0.00036 0.00112 0.00109 0.00220 2.90855 D18 2.08927 0.00031 0.00210 0.00207 0.00416 2.09343 D19 1.76428 0.00010 0.00513 0.00274 0.00786 1.77214 D20 -0.00082 -0.00001 0.00246 -0.00290 -0.00043 -0.00125 D21 -1.60410 0.00001 -0.00084 0.00008 -0.00076 -1.60485 D22 -2.69689 -0.00016 -0.00016 0.00034 0.00018 -2.69671 D23 0.01133 -0.00005 -0.01092 -0.00244 -0.01338 -0.00205 D24 -1.94430 -0.00006 -0.01338 -0.00582 -0.01920 -1.96350 D25 2.51200 -0.00003 0.00145 -0.00174 -0.00029 2.51171 D26 1.41920 -0.00020 0.00213 -0.00149 0.00065 1.41986 D27 -2.15576 -0.00009 -0.00863 -0.00427 -0.01291 -2.16867 D28 2.17180 -0.00010 -0.01109 -0.00765 -0.01873 2.15307 D29 2.84958 0.00060 -0.00522 -0.00016 -0.00538 2.84420 D30 -1.43589 0.00060 -0.00499 -0.00016 -0.00520 -1.44109 D31 0.65745 0.00079 -0.00587 0.00005 -0.00580 0.65165 D32 -0.81372 -0.00061 -0.00398 0.00004 -0.00392 -0.81765 D33 1.18399 -0.00061 -0.00376 0.00005 -0.00374 1.18025 D34 -3.00585 -0.00042 -0.00463 0.00026 -0.00435 -3.01020 D35 0.93404 -0.00014 -0.00012 0.00153 0.00139 0.93544 D36 2.93175 -0.00013 0.00010 0.00153 0.00158 2.93333 D37 -1.25808 0.00006 -0.00077 0.00174 0.00097 -1.25711 D38 1.91789 0.00020 0.00726 0.00254 0.00979 1.92768 D39 0.68897 0.00080 0.00195 -0.00102 0.00093 0.68990 D40 -2.68665 0.00041 0.00002 0.00348 0.00349 -2.68316 D41 -2.98672 -0.00037 -0.00005 -0.00242 -0.00245 -2.98917 D42 -0.07915 -0.00076 -0.00197 0.00207 0.00012 -0.07903 D43 -0.64545 -0.00078 -0.00938 0.00131 -0.00807 -0.65351 D44 -2.83887 -0.00056 -0.00864 0.00122 -0.00740 -2.84627 D45 1.44597 -0.00054 -0.00963 0.00110 -0.00853 1.43744 D46 3.01219 0.00039 -0.00735 0.00295 -0.00442 3.00777 D47 0.81876 0.00061 -0.00661 0.00286 -0.00375 0.81501 D48 -1.17958 0.00063 -0.00760 0.00274 -0.00488 -1.18446 D49 1.25770 -0.00011 -0.00170 0.00281 0.00109 1.25878 D50 -0.93573 0.00010 -0.00096 0.00273 0.00176 -0.93397 D51 -2.93407 0.00012 -0.00195 0.00260 0.00063 -2.93344 D52 1.60669 -0.00010 -0.00096 0.00004 -0.00092 1.60577 D53 2.69702 0.00025 0.00007 0.00040 0.00047 2.69749 D54 0.01135 -0.00005 -0.01095 -0.00245 -0.01340 -0.00205 D55 1.97690 -0.00022 -0.01462 -0.00384 -0.01853 1.95837 D56 -2.51026 -0.00005 -0.00311 0.00380 0.00071 -2.50955 D57 -1.41994 0.00030 -0.00208 0.00417 0.00210 -1.41784 D58 2.17758 0.00001 -0.01310 0.00132 -0.01176 2.16581 D59 -2.14006 -0.00016 -0.01677 -0.00007 -0.01689 -2.15695 D60 1.00654 -0.00051 0.00835 0.00181 0.01015 1.01668 D61 -0.00884 0.00004 0.01059 -0.00065 0.00993 0.00110 D62 2.17571 -0.00027 0.00994 -0.00095 0.00897 2.18468 D63 -2.07399 -0.00026 0.01120 -0.00066 0.01053 -2.06346 D64 0.74651 -0.00051 0.00689 0.00104 0.00791 0.75442 D65 -2.19259 0.00033 0.01014 -0.00032 0.00984 -2.18276 D66 -0.00805 0.00003 0.00949 -0.00062 0.00887 0.00083 D67 2.02544 0.00004 0.01075 -0.00033 0.01043 2.03588 D68 -1.43724 -0.00022 0.00644 0.00137 0.00781 -1.42943 D69 2.05742 0.00030 0.01009 -0.00093 0.00918 2.06660 D70 -2.04121 0.00000 0.00944 -0.00123 0.00821 -2.03300 D71 -0.00772 0.00001 0.01070 -0.00094 0.00977 0.00205 D72 2.81278 -0.00025 0.00639 0.00076 0.00715 2.81993 D73 -0.76179 0.00054 0.01004 -0.00062 0.00943 -0.75236 D74 1.42276 0.00024 0.00939 -0.00092 0.00847 1.43123 D75 -2.82694 0.00025 0.01065 -0.00063 0.01003 -2.81691 D76 -0.00644 -0.00001 0.00634 0.00107 0.00741 0.00097 D77 -2.77993 -0.00003 -0.00434 0.00047 -0.00386 -2.78379 D78 -1.68113 0.00010 -0.00265 0.00019 -0.00246 -1.68358 D79 1.96790 0.00000 -0.01311 -0.00221 -0.01532 1.95259 D80 0.10390 -0.00006 -0.01479 -0.00340 -0.01820 0.08569 D81 -1.95213 0.00008 -0.01331 -0.00249 -0.01583 -1.96797 D82 -0.82226 0.00001 -0.00974 0.00064 -0.00907 -0.83133 D83 0.27653 0.00014 -0.00805 0.00035 -0.00766 0.26887 D84 -2.35762 0.00004 -0.01851 -0.00205 -0.02052 -2.37814 D85 2.06156 -0.00002 -0.02019 -0.00324 -0.02341 2.03815 D86 0.00553 0.00012 -0.01870 -0.00232 -0.02104 -0.01551 D87 1.54850 -0.00002 -0.00416 0.00048 -0.00367 1.54483 D88 2.64730 0.00011 -0.00247 0.00020 -0.00226 2.64503 D89 0.01314 0.00001 -0.01292 -0.00220 -0.01512 -0.00198 D90 -1.85087 -0.00005 -0.01460 -0.00339 -0.01801 -1.86888 D91 2.37629 0.00009 -0.01312 -0.00247 -0.01564 2.36065 D92 -1.54222 0.00010 -0.00393 0.00045 -0.00349 -1.54572 D93 -2.64236 -0.00022 -0.00468 0.00178 -0.00291 -2.64527 D94 0.01313 0.00001 -0.01290 -0.00219 -0.01511 -0.00198 D95 1.88229 -0.00005 -0.01523 -0.00353 -0.01871 1.86358 D96 -2.34962 -0.00002 -0.01746 -0.00218 -0.01967 -2.36930 D97 2.78579 0.00013 -0.00391 0.00002 -0.00389 2.78190 D98 1.68565 -0.00018 -0.00466 0.00135 -0.00331 1.68234 D99 -1.94205 0.00004 -0.01287 -0.00262 -0.01551 -1.95755 D100 -0.07289 -0.00001 -0.01520 -0.00396 -0.01911 -0.09199 D101 1.97839 0.00001 -0.01743 -0.00261 -0.02007 1.95832 D102 0.83705 0.00010 -0.01626 0.00297 -0.01329 0.82376 D103 -0.26309 -0.00022 -0.01702 0.00430 -0.01271 -0.27580 D104 2.39240 0.00001 -0.02523 0.00034 -0.02491 2.36749 D105 -2.02163 -0.00005 -0.02756 -0.00100 -0.02850 -2.05013 D106 0.02965 -0.00002 -0.02979 0.00035 -0.02947 0.00018 D107 -0.45571 -0.00016 0.00946 0.00246 0.01194 -0.44377 D108 -0.01440 0.00000 0.01359 0.00356 0.01715 0.00275 D109 0.46363 0.00018 0.00947 0.00289 0.01235 0.47598 D110 -0.03133 -0.00002 0.02012 0.00519 0.02532 -0.00602 D111 1.86830 -0.00004 0.00607 0.00525 0.01133 1.87963 D112 -1.89498 -0.00048 0.00660 0.00176 0.00836 -1.88662 D113 -0.00572 0.00002 0.00552 0.00123 0.00675 0.00103 D114 0.43559 0.00019 0.00965 0.00233 0.01196 0.44755 D115 0.91362 0.00036 0.00554 0.00166 0.00716 0.92078 D116 0.41865 0.00016 0.01618 0.00397 0.02013 0.43878 D117 2.31828 0.00014 0.00214 0.00402 0.00615 2.32443 D118 -1.44499 -0.00029 0.00266 0.00053 0.00318 -1.44182 D119 -0.92641 -0.00035 0.00695 0.00075 0.00773 -0.91868 D120 -0.48510 -0.00018 0.01108 0.00185 0.01294 -0.47216 D121 -0.00707 -0.00001 0.00697 0.00118 0.00814 0.00106 D122 -0.50204 -0.00021 0.01761 0.00348 0.02111 -0.48093 D123 1.39759 -0.00023 0.00356 0.00354 0.00712 1.40472 D124 -2.36568 -0.00066 0.00409 0.00005 0.00415 -2.36153 D125 -0.45262 -0.00011 0.01567 0.00451 0.02021 -0.43241 D126 -0.01132 0.00005 0.01980 0.00561 0.02542 0.01411 D127 0.46671 0.00023 0.01569 0.00494 0.02062 0.48733 D128 -0.02825 0.00003 0.02633 0.00725 0.03359 0.00534 D129 1.87138 0.00001 0.01228 0.00730 0.01960 1.89098 D130 -1.89190 -0.00042 0.01281 0.00381 0.01664 -1.87526 D131 -2.32327 -0.00017 0.00327 -0.00204 0.00124 -2.32203 D132 -1.88196 -0.00001 0.00740 -0.00094 0.00645 -1.87551 D133 -1.40393 0.00017 0.00328 -0.00161 0.00165 -1.40228 D134 -1.89890 -0.00003 0.01393 0.00069 0.01462 -1.88428 D135 0.00074 -0.00005 -0.00012 0.00075 0.00063 0.00137 D136 2.52064 -0.00048 0.00041 -0.00274 -0.00234 2.51830 D137 1.43504 0.00028 0.01124 0.00088 0.01212 1.44717 D138 1.87635 0.00044 0.01537 0.00198 0.01733 1.89369 D139 2.35438 0.00062 0.01126 0.00131 0.01253 2.36691 D140 1.85942 0.00042 0.02190 0.00361 0.02550 1.88492 D141 -2.52414 0.00040 0.00785 0.00367 0.01152 -2.51262 D142 -0.00423 -0.00004 0.00838 0.00018 0.00855 0.00432 D143 -1.87106 0.00016 -0.00024 0.00021 -0.00001 -1.87108 D144 1.24166 0.00007 -0.00150 0.00083 -0.00067 1.24099 D145 -1.75669 0.00033 0.00713 0.00247 0.00966 -1.74703 D146 1.35603 0.00025 0.00587 0.00309 0.00901 1.36504 D147 -1.46001 0.00033 -0.00403 -0.00058 -0.00458 -1.46459 D148 1.65271 0.00025 -0.00529 0.00004 -0.00523 1.64748 D149 -2.26406 -0.00024 -0.00225 0.00004 -0.00222 -2.26628 D150 0.84866 -0.00033 -0.00351 0.00065 -0.00287 0.84579 D151 0.07788 0.00016 0.00285 0.00153 0.00436 0.08225 D152 -3.09258 0.00008 0.00160 0.00214 0.00371 -3.08887 D153 2.65205 -0.00034 -0.00356 -0.00131 -0.00485 2.64720 D154 -0.51841 -0.00043 -0.00482 -0.00069 -0.00550 -0.52391 D155 1.74403 -0.00011 0.00029 0.00130 0.00157 1.74559 D156 -1.37201 -0.00006 0.00186 0.00284 0.00468 -1.36734 D157 1.87484 -0.00007 -0.00659 -0.00174 -0.00835 1.86649 D158 -1.24119 -0.00002 -0.00503 -0.00020 -0.00524 -1.24644 D159 1.47140 -0.00025 -0.00963 -0.00331 -0.01293 1.45848 D160 -1.64463 -0.00019 -0.00806 -0.00177 -0.00982 -1.65445 D161 2.27164 0.00013 -0.00768 -0.00259 -0.01031 2.26133 D162 -0.84439 0.00019 -0.00612 -0.00105 -0.00720 -0.85159 D163 -0.07907 -0.00009 -0.00269 -0.00273 -0.00541 -0.08448 D164 3.08808 -0.00003 -0.00112 -0.00120 -0.00230 3.08577 D165 -2.64665 0.00036 -0.00409 -0.00030 -0.00438 -2.65102 D166 0.52050 0.00042 -0.00252 0.00124 -0.00127 0.51923 D167 -0.12960 -0.00021 -0.00458 -0.00331 -0.00786 -0.13747 D168 3.03778 -0.00014 -0.00350 -0.00381 -0.00727 3.03051 D169 0.13018 0.00018 0.00445 0.00368 0.00810 0.13828 D170 -3.03418 0.00012 0.00306 0.00222 0.00524 -3.02894 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.050771 0.001800 NO RMS Displacement 0.008150 0.001200 NO Predicted change in Energy=-1.809729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323645 -0.836791 -0.692211 2 6 0 -1.436399 0.037000 -1.354677 3 6 0 -1.433477 0.032250 1.358352 4 6 0 -2.321883 -0.839106 0.694916 5 6 0 -1.237955 1.424988 -0.774298 6 1 0 -0.332503 1.887196 -1.177354 7 1 0 -2.070827 2.040874 -1.137137 8 6 0 -1.237118 1.422616 0.783373 9 1 0 -0.331910 1.884193 1.187618 10 1 0 -2.071232 2.035962 1.147783 11 1 0 -1.313065 -0.054685 2.434878 12 1 0 -1.319295 -0.045599 -2.433301 13 6 0 0.426920 -0.944450 0.706485 14 6 0 0.424612 -0.944974 -0.712534 15 6 0 1.435380 0.053092 1.135209 16 6 0 1.432757 0.050598 -1.146230 17 8 0 1.927961 0.695684 -0.006421 18 8 0 1.811059 0.355568 2.236437 19 8 0 1.806733 0.349243 -2.248789 20 1 0 0.284006 -1.819502 1.325944 21 1 0 0.275774 -1.820659 -1.330097 22 1 0 -2.823771 -1.630826 -1.241984 23 1 0 -2.821386 -1.634007 1.244039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410524 0.000000 3 C 2.398424 2.713035 0.000000 4 C 1.387130 2.398432 1.410204 0.000000 5 C 2.510200 1.517475 2.554632 2.908541 0.000000 6 H 3.408829 2.161771 3.329080 3.859501 1.093587 7 H 2.922812 2.113133 3.266229 3.422533 1.097562 8 C 2.909091 2.555563 1.517325 2.509965 1.557674 9 H 3.860636 3.330957 2.161548 3.408680 2.209276 10 H 3.420818 3.265144 2.113275 2.921289 2.182209 11 H 3.378113 3.792670 1.086722 2.158818 3.534669 12 H 2.160116 1.088102 3.794171 3.379435 2.218453 13 C 3.087644 2.946793 2.199988 2.750845 3.252501 14 C 2.750461 2.199996 2.948904 3.087938 2.895629 15 C 4.273362 3.800909 2.877598 3.886759 3.560202 16 C 3.886405 2.876749 3.806384 4.275361 3.026546 17 O 4.571098 3.683826 3.688090 4.572594 3.338344 18 O 5.205236 4.852172 3.376771 4.569983 4.416410 19 O 4.570518 3.378585 4.859106 5.207979 3.549856 20 H 3.440714 3.686749 2.525823 2.854825 4.153805 21 H 2.851645 2.526467 3.685453 3.436851 3.624157 22 H 1.087598 2.172360 3.385334 2.151812 3.474413 23 H 2.152293 3.385821 2.171583 1.087616 3.992292 6 7 8 9 10 6 H 0.000000 7 H 1.745567 0.000000 8 C 2.208759 2.183042 0.000000 9 H 2.364974 2.907381 1.093557 0.000000 10 H 2.907158 2.284925 1.097603 1.746385 0.000000 11 H 4.216707 4.210090 2.217127 2.505508 2.569482 12 H 2.507360 2.568698 3.536864 4.220199 4.209806 13 C 3.484794 4.306952 2.894466 2.967917 3.913867 14 C 2.968243 3.914434 3.256466 3.491001 4.309988 15 C 3.440537 4.626913 3.023513 2.545387 4.028432 16 C 2.547587 4.029439 3.568478 3.452964 4.634878 17 O 2.810780 4.367878 3.342144 2.818740 4.372879 18 O 4.312159 5.412051 3.541380 2.833555 4.368189 19 O 2.844223 4.374112 4.428450 4.328829 5.424051 20 H 4.515106 5.149223 3.622089 3.757105 4.521447 21 H 3.760521 4.522743 4.156252 4.520408 5.149936 22 H 4.311273 3.749573 3.992875 4.946483 4.441017 23 H 4.945357 4.442757 3.473480 4.310267 3.747088 11 12 13 14 15 11 H 0.000000 12 H 4.868191 0.000000 13 C 2.608940 3.703438 0.000000 14 C 3.703828 2.609814 1.419021 0.000000 15 C 3.042155 4.509128 1.481852 2.330653 0.000000 16 C 4.513862 3.039670 2.331176 1.481759 2.281442 17 O 4.126407 4.121155 2.334822 2.334611 1.399599 18 O 3.157188 5.636179 2.438574 3.508572 1.202219 19 O 5.642077 3.156263 3.508728 2.438306 3.417170 20 H 2.625823 4.455247 1.081605 2.222602 2.206501 21 H 4.451753 2.629096 2.222217 1.081831 3.306563 22 H 4.276186 2.489103 3.851575 3.361949 5.160135 23 H 2.487446 4.278102 3.363919 3.852201 4.580198 16 17 18 19 20 16 C 0.000000 17 O 1.400189 0.000000 18 O 3.417391 2.271510 0.000000 19 O 1.201950 2.272209 4.485233 0.000000 20 H 3.305835 3.286935 2.809238 4.449817 0.000000 21 H 2.207717 3.288437 4.451205 2.810036 2.656053 22 H 4.577596 5.433067 6.125914 5.135747 4.035855 23 H 5.162268 5.435753 5.138367 6.128019 3.112005 21 22 23 21 H 0.000000 22 H 3.106603 0.000000 23 H 4.031553 2.486026 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343209 0.702534 -0.689457 2 6 0 -1.367239 1.359172 0.088931 3 6 0 -1.376987 -1.353827 0.078809 4 6 0 -2.347914 -0.684578 -0.694548 5 6 0 -1.028650 0.774716 1.447791 6 1 0 -0.078382 1.172828 1.814439 7 1 0 -1.791588 1.139666 2.147347 8 6 0 -1.035046 -0.782935 1.442419 9 1 0 -0.088705 -1.192111 1.806949 10 1 0 -1.802743 -1.145214 2.138213 11 1 0 -1.271059 -2.430651 -0.022158 12 1 0 -1.254490 2.437476 -0.003332 13 6 0 0.375098 -0.707622 -1.084191 14 6 0 0.379110 0.711391 -1.081808 15 6 0 1.479559 -1.142968 -0.197328 16 6 0 1.486918 1.138461 -0.195252 17 8 0 2.041183 -0.004952 0.392904 18 8 0 1.879616 -2.246491 0.062522 19 8 0 1.894765 2.238715 0.065102 20 1 0 0.139508 -1.324424 -1.940884 21 1 0 0.143108 1.331623 -1.936194 22 1 0 -2.920448 1.256286 -1.426359 23 1 0 -2.929550 -1.229711 -1.434438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2046116 0.8612026 0.6611937 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5240927384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681031734 A.U. after 10 cycles Convg = 0.9843D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024603 0.000122753 -0.000270045 2 6 0.008895808 -0.004764004 0.002713721 3 6 0.009048780 -0.004512241 -0.003518136 4 6 -0.000126253 0.000035257 0.000258921 5 6 0.000117069 -0.000019342 -0.000132067 6 1 0.000033763 -0.000033780 -0.000034411 7 1 -0.000084318 -0.000056903 0.000019219 8 6 -0.000145076 -0.000091933 -0.000106488 9 1 -0.000008744 0.000014986 0.000002537 10 1 0.000006999 -0.000051066 0.000101499 11 1 0.000001048 -0.000063787 0.000531665 12 1 -0.000062351 0.000018028 0.000400839 13 6 -0.008735242 0.004841288 0.003544467 14 6 -0.009077516 0.004626825 -0.003412660 15 6 0.000051721 -0.000118138 0.000507413 16 6 -0.000068680 -0.000288951 -0.000045065 17 8 0.000158599 0.000327848 -0.000235060 18 8 -0.000055731 -0.000047648 -0.000458605 19 8 0.000051370 0.000134834 0.000239774 20 1 -0.000094365 -0.000113217 -0.000126366 21 1 0.000062475 0.000085899 0.000119145 22 1 -0.000011122 0.000018327 0.000019447 23 1 0.000017163 -0.000065035 -0.000119743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009077516 RMS 0.002562912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003098576 RMS 0.000478785 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= -2.06D-05 DEPred=-1.81D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.3732D+00 4.5932D-01 Trust test= 1.14D+00 RLast= 1.53D-01 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 0 ITU= -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00050 0.00177 0.00387 0.00514 0.00555 Eigenvalues --- 0.00603 0.00639 0.00714 0.00749 0.01041 Eigenvalues --- 0.01148 0.01300 0.01459 0.01663 0.01725 Eigenvalues --- 0.02003 0.02066 0.02176 0.02220 0.02347 Eigenvalues --- 0.02487 0.02746 0.02768 0.02954 0.02992 Eigenvalues --- 0.03343 0.03763 0.03807 0.04999 0.05136 Eigenvalues --- 0.05227 0.05813 0.08871 0.08926 0.09112 Eigenvalues --- 0.09874 0.11644 0.13810 0.16069 0.17505 Eigenvalues --- 0.18536 0.21895 0.23261 0.24748 0.25296 Eigenvalues --- 0.26122 0.27454 0.28433 0.28452 0.28815 Eigenvalues --- 0.29549 0.29931 0.30135 0.32722 0.35486 Eigenvalues --- 0.40056 0.40171 0.45272 0.49157 0.85357 Eigenvalues --- 0.892581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.90350749D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87493 0.64835 -0.75808 -0.01413 0.24892 Iteration 1 RMS(Cart)= 0.00149968 RMS(Int)= 0.00003240 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00003235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003235 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66550 0.00036 0.00011 -0.00027 -0.00021 2.66530 R2 2.62130 -0.00028 0.00006 0.00032 0.00036 2.62165 R3 5.19762 -0.00142 0.00189 -0.00019 0.00175 5.19937 R4 5.38883 -0.00059 0.00611 -0.00210 0.00401 5.39284 R5 2.05526 -0.00002 -0.00004 0.00000 -0.00004 2.05522 R6 2.86761 0.00035 -0.00026 -0.00002 -0.00032 2.86729 R7 2.05621 0.00034 -0.00030 -0.00038 -0.00071 2.05550 R8 4.15739 -0.00303 0.00000 0.00000 0.00002 4.15741 R9 4.77433 -0.00167 0.00066 -0.00067 -0.00005 4.77428 R10 2.66490 0.00049 0.00064 -0.00032 0.00027 2.66517 R11 2.86733 0.00037 0.00032 -0.00020 0.00008 2.86741 R12 2.05361 0.00101 0.00064 0.00055 0.00115 2.05476 R13 4.15738 -0.00310 0.00001 0.00000 0.00004 4.15741 R14 4.77311 -0.00167 0.00365 -0.00165 0.00198 4.77509 R15 5.19834 -0.00140 -0.00002 0.00109 0.00113 5.19947 R16 5.39484 -0.00054 -0.00023 0.00010 -0.00017 5.39466 R17 2.05530 -0.00002 -0.00001 -0.00005 -0.00006 2.05524 R18 2.06658 0.00003 0.00000 0.00001 0.00000 2.06658 R19 2.07409 0.00002 0.00007 -0.00002 0.00005 2.07414 R20 2.94358 -0.00019 -0.00030 0.00071 0.00040 2.94398 R21 5.47195 -0.00178 0.00002 -0.00098 -0.00092 5.47102 R22 2.06652 0.00000 -0.00003 0.00007 0.00003 2.06656 R23 2.07417 0.00000 -0.00002 0.00000 -0.00002 2.07415 R24 5.46975 -0.00175 0.00272 -0.00126 0.00149 5.47124 R25 4.93018 -0.00159 0.00041 0.00010 0.00052 4.93071 R26 4.93183 -0.00183 0.00037 0.00035 0.00072 4.93255 R27 2.68156 0.00080 0.00048 0.00018 0.00070 2.68226 R28 2.80029 0.00000 0.00007 -0.00013 -0.00005 2.80024 R29 2.04394 0.00089 0.00002 0.00002 0.00000 2.04394 R30 2.80012 -0.00005 0.00023 -0.00016 0.00007 2.80019 R31 2.04436 0.00079 -0.00026 -0.00014 -0.00042 2.04395 R32 2.64486 0.00035 0.00067 0.00029 0.00095 2.64581 R33 2.27187 -0.00045 -0.00017 -0.00034 -0.00051 2.27135 R34 2.64597 0.00013 -0.00018 0.00019 0.00000 2.64597 R35 2.27136 -0.00017 -0.00009 -0.00010 -0.00018 2.27117 A1 2.05997 -0.00015 0.00001 0.00026 0.00031 2.06027 A2 2.09915 0.00013 0.00026 -0.00005 0.00021 2.09936 A3 1.57685 0.00009 -0.00018 -0.00011 -0.00024 1.57661 A4 1.79462 0.00012 0.00036 -0.00053 -0.00009 1.79452 A5 2.10001 -0.00006 -0.00020 -0.00023 -0.00045 2.09957 A6 2.01200 0.00024 0.00122 0.00018 0.00139 2.01339 A7 1.62503 0.00002 0.00168 0.00008 0.00173 1.62676 A8 2.05924 -0.00022 -0.00076 0.00011 -0.00067 2.05856 A9 2.07858 -0.00022 -0.00013 0.00003 -0.00010 2.07848 A10 2.02027 -0.00017 0.00021 -0.00007 0.00015 2.02042 A11 2.18976 0.00060 -0.00041 -0.00026 -0.00060 2.18916 A12 1.45141 0.00021 -0.00074 0.00078 0.00000 1.45141 A13 2.05946 -0.00026 -0.00082 -0.00014 -0.00098 2.05848 A14 2.07878 -0.00021 0.00001 -0.00005 -0.00005 2.07873 A15 2.02011 -0.00013 0.00029 0.00020 0.00050 2.02061 A16 2.18821 0.00066 0.00109 -0.00037 0.00083 2.18904 A17 1.44922 0.00014 0.00160 -0.00040 0.00118 1.45039 A18 2.06034 -0.00016 -0.00005 -0.00005 -0.00007 2.06027 A19 1.57634 0.00012 0.00019 0.00008 0.00030 1.57664 A20 1.79545 0.00017 -0.00116 0.00034 -0.00076 1.79470 A21 2.10078 -0.00009 -0.00092 -0.00042 -0.00135 2.09943 A22 2.09833 0.00017 0.00075 0.00035 0.00110 2.09942 A23 2.01397 0.00023 -0.00076 -0.00005 -0.00081 2.01316 A24 1.62745 0.00000 -0.00075 -0.00002 -0.00081 1.62664 A25 1.93253 -0.00014 -0.00010 0.00004 -0.00005 1.93248 A26 1.86250 0.00022 -0.00036 -0.00004 -0.00043 1.86207 A27 1.96183 -0.00013 -0.00019 -0.00017 -0.00031 1.96151 A28 1.84344 -0.00006 0.00083 0.00005 0.00092 1.84436 A29 1.94847 0.00001 0.00036 0.00004 0.00039 1.94886 A30 1.44889 0.00018 0.00107 -0.00069 0.00037 1.44927 A31 1.90906 0.00012 -0.00053 0.00009 -0.00048 1.90858 A32 2.69522 -0.00029 0.00000 0.00010 0.00015 2.69537 A33 1.54791 0.00008 -0.00112 0.00026 -0.00082 1.54709 A34 1.96088 -0.00013 0.00038 0.00014 0.00055 1.96143 A35 1.93244 -0.00014 0.00014 -0.00014 0.00002 1.93246 A36 1.86282 0.00023 -0.00074 -0.00004 -0.00079 1.86203 A37 1.94923 0.00000 -0.00031 -0.00008 -0.00038 1.94884 A38 1.90789 0.00013 0.00051 0.00028 0.00072 1.90861 A39 1.54578 0.00009 0.00119 -0.00036 0.00088 1.54666 A40 1.84467 -0.00007 -0.00003 -0.00018 -0.00015 1.84451 A41 1.44961 0.00018 0.00012 -0.00012 -0.00001 1.44960 A42 2.69679 -0.00031 -0.00175 0.00032 -0.00139 2.69540 A43 1.87035 0.00003 -0.00098 -0.00006 -0.00097 1.86938 A44 1.76288 -0.00006 -0.00042 0.00069 0.00025 1.76313 A45 0.92017 0.00037 -0.00035 -0.00009 -0.00048 0.91970 A46 0.82751 0.00048 0.00021 -0.00009 0.00009 0.82760 A47 1.56498 -0.00013 0.00046 -0.00056 -0.00006 1.56492 A48 2.28561 0.00015 0.00002 0.00032 0.00037 2.28597 A49 0.82314 0.00049 -0.00007 0.00024 0.00015 0.82329 A50 1.59673 -0.00010 -0.00239 0.00050 -0.00186 1.59487 A51 1.40306 -0.00023 0.00128 0.00014 0.00137 1.40442 A52 2.17784 0.00063 0.00211 -0.00083 0.00136 2.17920 A53 2.29365 0.00037 -0.00091 0.00004 -0.00074 2.29292 A54 1.60343 -0.00014 -0.00152 0.00098 -0.00056 1.60287 A55 1.37797 0.00016 0.00315 -0.00111 0.00199 1.37997 A56 1.86572 -0.00004 0.00004 0.00017 0.00020 1.86592 A57 2.17999 -0.00024 -0.00101 -0.00048 -0.00154 2.17845 A58 2.05877 0.00004 0.00051 0.00062 0.00114 2.05992 A59 0.92010 0.00036 -0.00042 0.00010 -0.00035 0.91975 A60 0.82799 0.00035 -0.00028 -0.00012 -0.00042 0.82757 A61 1.56502 -0.00008 -0.00059 0.00058 0.00000 1.56502 A62 2.28572 0.00012 0.00032 -0.00022 0.00013 2.28585 A63 1.86826 0.00007 0.00080 0.00015 0.00102 1.86928 A64 1.76217 -0.00007 0.00104 -0.00029 0.00072 1.76289 A65 0.82333 0.00038 -0.00007 0.00000 -0.00009 0.82325 A66 1.59276 -0.00007 0.00216 -0.00039 0.00180 1.59456 A67 1.40452 -0.00025 -0.00005 -0.00003 -0.00013 1.40439 A68 2.17892 0.00062 -0.00007 -0.00002 -0.00006 2.17886 A69 2.29202 0.00027 0.00057 0.00002 0.00073 2.29275 A70 1.60091 -0.00010 0.00220 -0.00059 0.00160 1.60250 A71 1.38027 0.00024 -0.00061 0.00025 -0.00041 1.37986 A72 1.86642 -0.00007 -0.00031 -0.00007 -0.00039 1.86603 A73 2.17897 -0.00024 -0.00040 -0.00025 -0.00068 2.17829 A74 2.06052 0.00005 -0.00071 0.00065 -0.00002 2.06050 A75 1.88872 -0.00003 -0.00003 -0.00012 -0.00015 1.88857 A76 2.27450 0.00014 0.00051 0.00008 0.00059 2.27508 A77 2.11960 -0.00011 -0.00048 0.00005 -0.00044 2.11916 A78 1.88800 0.00006 0.00042 0.00004 0.00048 1.88848 A79 2.27460 0.00021 0.00052 0.00015 0.00066 2.27526 A80 2.12024 -0.00027 -0.00094 -0.00022 -0.00116 2.11908 A81 1.90498 0.00006 -0.00034 -0.00001 -0.00037 1.90461 D1 -0.68917 -0.00084 -0.00125 0.00010 -0.00115 -0.69032 D2 2.99037 0.00042 0.00001 -0.00001 0.00004 2.99041 D3 2.68552 -0.00045 -0.00158 0.00021 -0.00140 2.68412 D4 0.08187 0.00081 -0.00032 0.00010 -0.00021 0.08166 D5 0.00017 0.00000 -0.00047 0.00042 -0.00006 0.00011 D6 -0.81495 0.00070 -0.00068 0.00079 0.00011 -0.81484 D7 -1.13624 0.00044 -0.00153 0.00099 -0.00060 -1.13683 D8 -2.90963 0.00037 0.00043 0.00095 0.00135 -2.90828 D9 0.81617 -0.00068 -0.00136 0.00027 -0.00109 0.81509 D10 0.00106 0.00001 -0.00157 0.00065 -0.00092 0.00014 D11 -0.32023 -0.00024 -0.00242 0.00084 -0.00163 -0.32186 D12 -2.09362 -0.00032 -0.00047 0.00080 0.00032 -2.09330 D13 1.13890 -0.00044 -0.00228 0.00066 -0.00160 1.13730 D14 0.32379 0.00026 -0.00249 0.00103 -0.00144 0.32235 D15 0.00250 0.00000 -0.00334 0.00123 -0.00214 0.00036 D16 -1.77089 -0.00007 -0.00139 0.00119 -0.00019 -1.77109 D17 2.90855 -0.00036 -0.00008 0.00033 0.00028 2.90883 D18 2.09343 0.00033 -0.00028 0.00071 0.00045 2.09388 D19 1.77214 0.00008 -0.00113 0.00090 -0.00026 1.77188 D20 -0.00125 0.00001 0.00082 0.00086 0.00169 0.00044 D21 -1.60485 0.00002 -0.00017 -0.00031 -0.00049 -1.60534 D22 -2.69671 -0.00015 -0.00045 -0.00029 -0.00075 -2.69745 D23 -0.00205 -0.00002 0.00303 -0.00125 0.00179 -0.00026 D24 -1.96350 0.00010 0.00392 -0.00162 0.00227 -1.96123 D25 2.51171 -0.00005 -0.00025 -0.00005 -0.00029 2.51142 D26 1.41986 -0.00022 -0.00053 -0.00002 -0.00055 1.41931 D27 -2.16867 -0.00008 0.00296 -0.00099 0.00198 -2.16669 D28 2.15307 0.00004 0.00384 -0.00135 0.00246 2.15553 D29 2.84420 0.00060 0.00267 -0.00115 0.00156 2.84576 D30 -1.44109 0.00058 0.00341 -0.00109 0.00237 -1.43872 D31 0.65165 0.00079 0.00241 -0.00110 0.00132 0.65297 D32 -0.81765 -0.00064 0.00136 -0.00101 0.00034 -0.81731 D33 1.18025 -0.00065 0.00209 -0.00095 0.00115 1.18140 D34 -3.01020 -0.00044 0.00110 -0.00096 0.00010 -3.01010 D35 0.93544 -0.00011 0.00026 -0.00017 0.00009 0.93552 D36 2.93333 -0.00013 0.00100 -0.00011 0.00090 2.93424 D37 -1.25711 0.00008 0.00001 -0.00012 -0.00015 -1.25726 D38 1.92768 0.00020 -0.00301 0.00127 -0.00174 1.92594 D39 0.68990 0.00083 0.00065 -0.00013 0.00052 0.69041 D40 -2.68316 0.00043 -0.00048 -0.00077 -0.00123 -2.68439 D41 -2.98917 -0.00041 -0.00031 -0.00005 -0.00039 -2.98956 D42 -0.07903 -0.00080 -0.00144 -0.00069 -0.00213 -0.08117 D43 -0.65351 -0.00080 0.00057 -0.00079 -0.00021 -0.65372 D44 -2.84627 -0.00059 0.00058 -0.00069 -0.00013 -2.84640 D45 1.43744 -0.00057 0.00095 -0.00039 0.00048 1.43793 D46 3.00777 0.00042 0.00156 -0.00079 0.00081 3.00858 D47 0.81501 0.00063 0.00157 -0.00069 0.00089 0.81590 D48 -1.18446 0.00065 0.00194 -0.00039 0.00150 -1.18296 D49 1.25878 -0.00008 -0.00159 -0.00017 -0.00172 1.25707 D50 -0.93397 0.00013 -0.00158 -0.00007 -0.00164 -0.93561 D51 -2.93344 0.00015 -0.00121 0.00023 -0.00103 -2.93447 D52 1.60577 -0.00006 -0.00028 -0.00020 -0.00048 1.60529 D53 2.69749 0.00022 -0.00024 0.00023 0.00000 2.69748 D54 -0.00205 -0.00002 0.00306 -0.00125 0.00179 -0.00026 D55 1.95837 -0.00015 0.00356 -0.00142 0.00213 1.96050 D56 -2.50955 -0.00001 -0.00148 -0.00066 -0.00214 -2.51169 D57 -1.41784 0.00026 -0.00143 -0.00023 -0.00166 -1.41949 D58 2.16581 0.00002 0.00187 -0.00171 0.00013 2.16595 D59 -2.15695 -0.00011 0.00237 -0.00189 0.00048 -2.15647 D60 1.01668 -0.00057 -0.00360 0.00061 -0.00301 1.01368 D61 0.00110 0.00003 -0.00186 0.00126 -0.00061 0.00049 D62 2.18468 -0.00026 -0.00162 0.00113 -0.00046 2.18422 D63 -2.06346 -0.00026 -0.00152 0.00103 -0.00043 -2.06389 D64 0.75442 -0.00050 -0.00226 0.00140 -0.00083 0.75359 D65 -2.18276 0.00030 -0.00187 0.00131 -0.00060 -2.18336 D66 0.00083 0.00001 -0.00163 0.00118 -0.00045 0.00038 D67 2.03588 0.00001 -0.00152 0.00108 -0.00042 2.03545 D68 -1.42943 -0.00022 -0.00226 0.00145 -0.00083 -1.43025 D69 2.06660 0.00030 -0.00278 0.00117 -0.00166 2.06494 D70 -2.03300 0.00001 -0.00254 0.00103 -0.00151 -2.03451 D71 0.00205 0.00001 -0.00243 0.00094 -0.00148 0.00057 D72 2.81993 -0.00022 -0.00317 0.00131 -0.00188 2.81805 D73 -0.75236 0.00052 -0.00120 0.00067 -0.00056 -0.75292 D74 1.43123 0.00024 -0.00096 0.00054 -0.00041 1.43082 D75 -2.81691 0.00024 -0.00086 0.00044 -0.00038 -2.81729 D76 0.00097 0.00000 -0.00159 0.00081 -0.00078 0.00019 D77 -2.78379 -0.00005 0.00125 -0.00056 0.00070 -2.78309 D78 -1.68358 0.00006 0.00115 -0.00079 0.00036 -1.68322 D79 1.95259 -0.00002 0.00369 -0.00159 0.00208 1.95467 D80 0.08569 0.00003 0.00434 -0.00159 0.00277 0.08846 D81 -1.96797 0.00004 0.00526 -0.00236 0.00290 -1.96507 D82 -0.83133 -0.00001 0.00574 -0.00188 0.00385 -0.82749 D83 0.26887 0.00011 0.00564 -0.00211 0.00351 0.27238 D84 -2.37814 0.00002 0.00818 -0.00291 0.00523 -2.37291 D85 2.03815 0.00007 0.00883 -0.00291 0.00592 2.04407 D86 -0.01551 0.00008 0.00975 -0.00369 0.00605 -0.00947 D87 1.54483 -0.00004 0.00083 -0.00061 0.00022 1.54504 D88 2.64503 0.00008 0.00073 -0.00084 -0.00012 2.64492 D89 -0.00198 0.00000 0.00327 -0.00164 0.00160 -0.00038 D90 -1.86888 0.00005 0.00392 -0.00164 0.00229 -1.86659 D91 2.36065 0.00005 0.00484 -0.00242 0.00241 2.36307 D92 -1.54572 0.00007 0.00085 -0.00056 0.00029 -1.54543 D93 -2.64527 -0.00018 0.00029 -0.00040 -0.00010 -2.64537 D94 -0.00198 0.00000 0.00324 -0.00165 0.00160 -0.00038 D95 1.86358 -0.00002 0.00364 -0.00156 0.00208 1.86567 D96 -2.36930 -0.00003 0.00556 -0.00084 0.00468 -2.36462 D97 2.78190 0.00010 0.00135 -0.00055 0.00080 2.78269 D98 1.68234 -0.00015 0.00079 -0.00039 0.00041 1.68275 D99 -1.95755 0.00003 0.00374 -0.00163 0.00211 -1.95544 D100 -0.09199 0.00000 0.00414 -0.00154 0.00259 -0.08940 D101 1.95832 0.00000 0.00606 -0.00082 0.00519 1.96350 D102 0.82376 0.00008 0.00223 -0.00007 0.00220 0.82595 D103 -0.27580 -0.00017 0.00168 0.00009 0.00181 -0.27399 D104 2.36749 0.00000 0.00462 -0.00116 0.00351 2.37100 D105 -2.05013 -0.00002 0.00502 -0.00107 0.00399 -2.04614 D106 0.00018 -0.00002 0.00694 -0.00035 0.00658 0.00676 D107 -0.44377 -0.00016 -0.00262 0.00129 -0.00137 -0.44513 D108 0.00275 0.00000 -0.00399 0.00157 -0.00242 0.00034 D109 0.47598 0.00020 -0.00320 0.00142 -0.00176 0.47422 D110 -0.00602 -0.00003 -0.00592 0.00219 -0.00372 -0.00974 D111 1.87963 -0.00008 -0.00260 0.00127 -0.00134 1.87829 D112 -1.88662 -0.00045 -0.00501 0.00203 -0.00300 -1.88962 D113 0.00103 0.00001 -0.00153 0.00063 -0.00090 0.00013 D114 0.44755 0.00017 -0.00290 0.00091 -0.00195 0.44560 D115 0.92078 0.00037 -0.00211 0.00076 -0.00129 0.91949 D116 0.43878 0.00014 -0.00483 0.00153 -0.00326 0.43553 D117 2.32443 0.00009 -0.00151 0.00061 -0.00087 2.32356 D118 -1.44182 -0.00027 -0.00392 0.00137 -0.00253 -1.44435 D119 -0.91868 -0.00036 -0.00117 0.00076 -0.00047 -0.91915 D120 -0.47216 -0.00020 -0.00253 0.00104 -0.00152 -0.47368 D121 0.00106 0.00000 -0.00175 0.00089 -0.00086 0.00020 D122 -0.48093 -0.00023 -0.00447 0.00166 -0.00282 -0.48376 D123 1.40472 -0.00028 -0.00115 0.00074 -0.00044 1.40428 D124 -2.36153 -0.00064 -0.00356 0.00150 -0.00210 -2.36363 D125 -0.43241 -0.00012 -0.00444 0.00210 -0.00239 -0.43480 D126 0.01411 0.00004 -0.00580 0.00238 -0.00344 0.01067 D127 0.48733 0.00024 -0.00501 0.00223 -0.00278 0.48455 D128 0.00534 0.00001 -0.00774 0.00300 -0.00475 0.00059 D129 1.89098 -0.00004 -0.00442 0.00208 -0.00236 1.88863 D130 -1.87526 -0.00040 -0.00682 0.00284 -0.00402 -1.87928 D131 -2.32203 -0.00009 -0.00177 0.00047 -0.00133 -2.32336 D132 -1.87551 0.00007 -0.00313 0.00074 -0.00238 -1.87789 D133 -1.40228 0.00027 -0.00234 0.00059 -0.00172 -1.40400 D134 -1.88428 0.00004 -0.00507 0.00136 -0.00368 -1.88796 D135 0.00137 -0.00001 -0.00174 0.00045 -0.00130 0.00007 D136 2.51830 -0.00037 -0.00415 0.00121 -0.00296 2.51534 D137 1.44717 0.00025 -0.00126 -0.00028 -0.00156 1.44560 D138 1.89369 0.00041 -0.00262 -0.00001 -0.00261 1.89107 D139 2.36691 0.00062 -0.00183 -0.00016 -0.00195 2.36496 D140 1.88492 0.00039 -0.00456 0.00061 -0.00392 1.88100 D141 -2.51262 0.00033 -0.00124 -0.00030 -0.00153 -2.51415 D142 0.00432 -0.00003 -0.00364 0.00046 -0.00319 0.00112 D143 -1.87108 0.00006 0.00356 -0.00069 0.00283 -1.86825 D144 1.24099 0.00007 0.00314 -0.00032 0.00280 1.24379 D145 -1.74703 0.00020 0.00162 0.00004 0.00163 -1.74540 D146 1.36504 0.00021 0.00120 0.00041 0.00160 1.36664 D147 -1.46459 0.00022 0.00447 -0.00096 0.00352 -1.46107 D148 1.64748 0.00023 0.00406 -0.00059 0.00349 1.65097 D149 -2.26628 -0.00027 0.00397 -0.00097 0.00293 -2.26335 D150 0.84579 -0.00027 0.00355 -0.00060 0.00290 0.84869 D151 0.08225 0.00006 0.00233 -0.00042 0.00194 0.08419 D152 -3.08887 0.00006 0.00192 -0.00005 0.00191 -3.08696 D153 2.64720 -0.00037 0.00126 -0.00018 0.00106 2.64826 D154 -0.52391 -0.00037 0.00084 0.00019 0.00102 -0.52289 D155 1.74559 -0.00016 -0.00044 0.00030 -0.00011 1.74548 D156 -1.36734 -0.00016 -0.00048 0.00123 0.00076 -1.36657 D157 1.86649 -0.00003 0.00176 -0.00031 0.00148 1.86797 D158 -1.24644 -0.00003 0.00172 0.00061 0.00235 -1.24409 D159 1.45848 -0.00019 0.00287 -0.00075 0.00213 1.46060 D160 -1.65445 -0.00019 0.00283 0.00017 0.00300 -1.65145 D161 2.26133 0.00018 0.00216 -0.00061 0.00159 2.26293 D162 -0.85159 0.00018 0.00212 0.00032 0.00247 -0.84913 D163 -0.08448 -0.00005 0.00055 -0.00034 0.00019 -0.08429 D164 3.08577 -0.00005 0.00051 0.00058 0.00106 3.08684 D165 -2.65102 0.00040 0.00266 -0.00068 0.00199 -2.64904 D166 0.51923 0.00040 0.00262 0.00024 0.00286 0.52209 D167 -0.13747 -0.00010 -0.00198 0.00022 -0.00180 -0.13927 D168 3.03051 -0.00011 -0.00163 -0.00011 -0.00180 3.02871 D169 0.13828 0.00010 0.00092 0.00008 0.00103 0.13931 D170 -3.02894 0.00010 0.00098 -0.00074 0.00028 -3.02866 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009776 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-1.755037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324388 -0.836410 -0.691714 2 6 0 -1.436925 0.036123 -1.355314 3 6 0 -1.432607 0.033120 1.358212 4 6 0 -2.322110 -0.837975 0.695602 5 6 0 -1.238906 1.424548 -0.776281 6 1 0 -0.334216 1.887066 -1.180692 7 1 0 -2.073276 2.038960 -1.138259 8 6 0 -1.236809 1.422939 0.781605 9 1 0 -0.331209 1.884963 1.184506 10 1 0 -2.070542 2.036121 1.147127 11 1 0 -1.312053 -0.053124 2.435392 12 1 0 -1.320664 -0.047412 -2.433575 13 6 0 0.427219 -0.945175 0.707042 14 6 0 0.424819 -0.943947 -0.712347 15 6 0 1.436714 0.050658 1.137204 16 6 0 1.432873 0.052513 -1.144344 17 8 0 1.928288 0.696181 -0.003824 18 8 0 1.814238 0.350395 2.238254 19 8 0 1.806789 0.354084 -2.246021 20 1 0 0.283027 -1.821738 1.324065 21 1 0 0.277539 -1.819379 -1.330254 22 1 0 -2.825724 -1.630379 -1.240438 23 1 0 -2.821338 -1.633469 1.244056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410415 0.000000 3 C 2.398657 2.713531 0.000000 4 C 1.387319 2.398719 1.410346 0.000000 5 C 2.509453 1.517305 2.555318 2.908398 0.000000 6 H 3.408402 2.161585 3.330107 3.859799 1.093588 7 H 2.920652 2.112678 3.265918 3.420777 1.097589 8 C 2.908291 2.555333 1.517369 2.509383 1.557888 9 H 3.859902 3.330391 2.161614 3.408388 2.209204 10 H 3.420118 3.265527 2.112707 2.920203 2.182919 11 H 3.378927 3.793811 1.087330 2.159415 3.536058 12 H 2.159643 1.087724 3.794294 3.379294 2.218102 13 C 3.088639 2.948099 2.200008 2.751441 3.254505 14 C 2.751387 2.200007 2.948204 3.088554 2.895140 15 C 4.275245 3.804031 2.877873 3.887600 3.564820 16 C 3.887424 2.877589 3.804489 4.275308 3.025947 17 O 4.572448 3.686035 3.686517 4.572604 3.340408 18 O 5.207826 4.856188 3.378926 4.571802 4.422999 19 O 4.571627 3.378778 4.856666 5.207875 3.547153 20 H 3.439892 3.686320 2.526869 2.854732 4.155251 21 H 2.853768 2.526441 3.685676 3.438811 3.623473 22 H 1.087576 2.172369 3.385408 2.151693 3.473617 23 H 2.151620 3.385389 2.172355 1.087585 3.992157 6 7 8 9 10 6 H 0.000000 7 H 1.746196 0.000000 8 C 2.209230 2.182897 0.000000 9 H 2.365201 2.907534 1.093576 0.000000 10 H 2.907883 2.285389 1.097592 1.746290 0.000000 11 H 4.218598 4.210375 2.217980 2.506582 2.569022 12 H 2.506990 2.568504 3.536431 4.219432 4.210089 13 C 3.487823 4.308441 2.895257 2.968647 3.914155 14 C 2.968184 3.914027 3.255003 3.488891 4.308744 15 C 3.446916 4.631534 3.026108 2.548032 4.030261 16 C 2.547452 4.029775 3.565746 3.448681 4.632435 17 O 2.814632 4.370642 3.341095 2.816142 4.371586 18 O 4.320465 5.418936 3.546980 2.840463 4.373071 19 O 2.840575 4.372739 4.424078 4.322401 5.420000 20 H 4.517746 5.149776 3.623823 3.759840 4.522574 21 H 3.759568 4.522165 4.155217 4.518490 5.149348 22 H 4.310870 3.747088 3.991999 4.945765 4.440043 23 H 4.945639 4.440918 3.473647 4.310877 3.746862 11 12 13 14 15 11 H 0.000000 12 H 4.868978 0.000000 13 C 2.609218 3.704665 0.000000 14 C 3.703856 2.610194 1.419391 0.000000 15 C 3.041675 4.512562 1.481824 2.331096 0.000000 16 C 4.512237 3.042050 2.331169 1.481798 2.281552 17 O 4.124445 4.124598 2.335077 2.335047 1.400103 18 O 3.158384 5.640200 2.438634 3.508826 1.201948 19 O 5.639914 3.158693 3.508827 2.438623 3.416904 20 H 2.628179 4.454203 1.081607 2.222071 2.207210 21 H 4.452702 2.628962 2.221983 1.081611 3.305915 22 H 4.276758 2.488888 3.852767 3.363940 5.162116 23 H 2.488918 4.276981 3.363815 3.852335 4.580252 16 17 18 19 20 16 C 0.000000 17 O 1.400189 0.000000 18 O 3.417038 2.271451 0.000000 19 O 1.201853 2.271396 4.484283 0.000000 20 H 3.305753 3.287870 2.810429 4.449895 0.000000 21 H 2.207564 3.288226 4.450125 2.810903 2.654326 22 H 4.580066 5.435322 6.128133 5.139014 4.034555 23 H 5.161908 5.435386 5.139330 6.127852 3.111098 21 22 23 21 H 0.000000 22 H 3.110310 0.000000 23 H 4.032948 2.484500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345978 0.694237 -0.691567 2 6 0 -1.371905 1.356900 0.083888 3 6 0 -1.372635 -1.356630 0.083096 4 6 0 -2.346283 -0.693081 -0.692008 5 6 0 -1.032401 0.778602 1.444962 6 1 0 -0.084037 1.181723 1.811070 7 1 0 -1.798143 1.142590 2.141994 8 6 0 -1.033188 -0.779286 1.444661 9 1 0 -0.085372 -1.183478 1.810970 10 1 0 -1.799688 -1.142799 2.141112 11 1 0 -1.263516 -2.434096 -0.014101 12 1 0 -1.263032 2.434881 -0.012270 13 6 0 0.377203 -0.709633 -1.082879 14 6 0 0.377408 0.709758 -1.082792 15 6 0 1.483501 -1.140855 -0.196338 16 6 0 1.483836 1.140696 -0.196317 17 8 0 2.041164 -0.000220 0.393790 18 8 0 1.888079 -2.242358 0.063831 19 8 0 1.888842 2.241925 0.063905 20 1 0 0.142082 -1.327084 -1.939236 21 1 0 0.141479 1.327242 -1.938906 22 1 0 -2.925763 1.243251 -1.429981 23 1 0 -2.926036 -1.241249 -1.431089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048075 0.8607636 0.6609413 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4530575135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. SCF Done: E(RB3LYP) = -612.681034339 A.U. after 9 cycles Convg = 0.6012D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002885 0.000009362 -0.000042924 2 6 0.008931805 -0.004722319 0.002969679 3 6 0.008989987 -0.004669224 -0.003247442 4 6 -0.000004975 -0.000062869 0.000016711 5 6 0.000007749 -0.000013880 0.000017602 6 1 -0.000000847 0.000007039 0.000001767 7 1 -0.000005171 -0.000002093 -0.000007459 8 6 0.000007308 -0.000062300 -0.000013391 9 1 0.000001985 0.000010774 0.000003637 10 1 0.000003463 0.000001544 0.000009233 11 1 -0.000021362 -0.000000063 0.000115322 12 1 -0.000002159 -0.000001940 0.000149391 13 6 -0.008899156 0.004802170 0.003205555 14 6 -0.008977328 0.004772863 -0.003166817 15 6 0.000019470 0.000013596 0.000048555 16 6 0.000002200 -0.000026282 0.000081958 17 8 -0.000035348 0.000004838 -0.000004912 18 8 -0.000007908 -0.000005452 -0.000073632 19 8 0.000024836 0.000023633 -0.000057393 20 1 -0.000051099 -0.000048023 -0.000019500 21 1 0.000008682 -0.000032497 0.000006273 22 1 0.000006405 -0.000005988 -0.000002518 23 1 -0.000001422 0.000007113 0.000010304 ------------------------------------------------------------------- Cartesian Forces: Max 0.008989987 RMS 0.002553975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003091076 RMS 0.000478950 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -2.60D-06 DEPred=-1.76D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 2.91D-02 DXNew= 1.3732D+00 8.7392D-02 Trust test= 1.48D+00 RLast= 2.91D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 1 1 0 -1 1 ITU= 0 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00049 0.00178 0.00393 0.00499 0.00556 Eigenvalues --- 0.00605 0.00652 0.00720 0.00757 0.01006 Eigenvalues --- 0.01151 0.01298 0.01427 0.01653 0.01707 Eigenvalues --- 0.01981 0.02080 0.02160 0.02219 0.02362 Eigenvalues --- 0.02392 0.02747 0.02800 0.02915 0.03018 Eigenvalues --- 0.03372 0.03699 0.03877 0.04960 0.05058 Eigenvalues --- 0.05225 0.05843 0.08813 0.08960 0.09125 Eigenvalues --- 0.09877 0.11724 0.13795 0.16173 0.17414 Eigenvalues --- 0.19513 0.21840 0.23213 0.24862 0.25287 Eigenvalues --- 0.26201 0.27422 0.28433 0.28522 0.28854 Eigenvalues --- 0.29549 0.30034 0.30124 0.32460 0.35535 Eigenvalues --- 0.40055 0.40166 0.42305 0.48334 0.85557 Eigenvalues --- 0.871241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.16863375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04611 0.00776 -0.16715 0.08137 0.03190 Iteration 1 RMS(Cart)= 0.00031194 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000512 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66530 0.00044 0.00002 -0.00001 0.00000 2.66529 R2 2.62165 -0.00044 0.00007 -0.00004 0.00002 2.62168 R3 5.19937 -0.00144 0.00047 -0.00019 0.00028 5.19964 R4 5.39284 -0.00058 0.00114 -0.00007 0.00107 5.39391 R5 2.05522 0.00000 -0.00001 0.00000 0.00000 2.05522 R6 2.86729 0.00042 -0.00003 0.00001 -0.00003 2.86726 R7 2.05550 0.00055 -0.00010 -0.00017 -0.00028 2.05522 R8 4.15741 -0.00309 0.00000 0.00000 0.00000 4.15741 R9 4.77428 -0.00164 0.00003 0.00058 0.00061 4.77489 R10 2.66517 0.00047 0.00011 0.00011 0.00021 2.66538 R11 2.86741 0.00042 0.00004 -0.00010 -0.00007 2.86735 R12 2.05476 0.00071 0.00014 0.00008 0.00022 2.05498 R13 4.15741 -0.00309 0.00000 0.00000 0.00000 4.15741 R14 4.77509 -0.00168 0.00022 -0.00027 -0.00006 4.77503 R15 5.19947 -0.00143 0.00010 -0.00001 0.00009 5.19956 R16 5.39466 -0.00059 -0.00058 -0.00033 -0.00091 5.39375 R17 2.05524 0.00000 0.00000 -0.00001 -0.00001 2.05523 R18 2.06658 0.00000 0.00000 0.00002 0.00002 2.06660 R19 2.07414 0.00000 0.00001 0.00003 0.00004 2.07418 R20 2.94398 -0.00032 0.00002 -0.00023 -0.00021 2.94378 R21 5.47102 -0.00176 -0.00021 -0.00024 -0.00045 5.47057 R22 2.06656 0.00001 0.00000 0.00004 0.00004 2.06660 R23 2.07415 0.00000 0.00001 0.00002 0.00003 2.07417 R24 5.47124 -0.00177 -0.00002 -0.00050 -0.00051 5.47073 R25 4.93071 -0.00170 0.00041 0.00081 0.00122 4.93192 R26 4.93255 -0.00180 0.00011 -0.00035 -0.00024 4.93231 R27 2.68226 0.00066 0.00004 0.00009 0.00014 2.68240 R28 2.80024 -0.00005 -0.00005 0.00000 -0.00005 2.80019 R29 2.04394 0.00091 -0.00005 0.00009 0.00004 2.04398 R30 2.80019 -0.00006 0.00000 0.00002 0.00002 2.80021 R31 2.04395 0.00092 -0.00002 0.00008 0.00006 2.04401 R32 2.64581 0.00013 0.00014 -0.00011 0.00003 2.64584 R33 2.27135 -0.00007 -0.00008 -0.00001 -0.00009 2.27126 R34 2.64597 0.00012 0.00000 -0.00023 -0.00023 2.64574 R35 2.27117 0.00007 0.00001 0.00012 0.00013 2.27131 A1 2.06027 -0.00017 0.00000 -0.00005 -0.00005 2.06022 A2 2.09936 0.00014 -0.00003 0.00004 0.00001 2.09936 A3 1.57661 0.00010 0.00000 0.00000 0.00000 1.57661 A4 1.79452 0.00015 0.00011 -0.00012 -0.00001 1.79452 A5 2.09957 -0.00005 0.00007 0.00000 0.00006 2.09963 A6 2.01339 0.00023 0.00028 -0.00016 0.00012 2.01351 A7 1.62676 -0.00001 0.00036 -0.00018 0.00018 1.62694 A8 2.05856 -0.00020 -0.00010 0.00019 0.00009 2.05866 A9 2.07848 -0.00023 -0.00006 0.00004 -0.00002 2.07846 A10 2.02042 -0.00018 0.00004 -0.00005 -0.00001 2.02041 A11 2.18916 0.00064 -0.00017 -0.00013 -0.00029 2.18887 A12 1.45141 0.00017 -0.00011 0.00003 -0.00008 1.45133 A13 2.05848 -0.00021 -0.00003 0.00015 0.00011 2.05859 A14 2.07873 -0.00021 -0.00008 -0.00021 -0.00028 2.07844 A15 2.02061 -0.00018 0.00001 -0.00005 -0.00004 2.02057 A16 2.18904 0.00064 0.00002 -0.00015 -0.00011 2.18892 A17 1.45039 0.00017 0.00050 0.00036 0.00086 1.45125 A18 2.06027 -0.00016 -0.00001 -0.00001 -0.00001 2.06026 A19 1.57664 0.00011 -0.00001 0.00003 0.00002 1.57666 A20 1.79470 0.00016 -0.00029 0.00008 -0.00020 1.79450 A21 2.09943 -0.00005 0.00004 0.00014 0.00017 2.09960 A22 2.09942 0.00013 -0.00001 -0.00005 -0.00006 2.09937 A23 2.01316 0.00023 0.00011 0.00024 0.00035 2.01351 A24 1.62664 -0.00001 0.00009 0.00020 0.00028 1.62693 A25 1.93248 -0.00013 -0.00003 0.00004 0.00001 1.93250 A26 1.86207 0.00026 -0.00010 0.00002 -0.00008 1.86198 A27 1.96151 -0.00015 -0.00005 0.00003 -0.00002 1.96149 A28 1.84436 -0.00007 0.00016 -0.00013 0.00004 1.84440 A29 1.94886 0.00001 0.00004 -0.00003 0.00001 1.94887 A30 1.44927 0.00019 0.00019 -0.00012 0.00007 1.44933 A31 1.90858 0.00010 -0.00001 0.00007 0.00004 1.90862 A32 2.69537 -0.00027 0.00005 0.00003 0.00009 2.69546 A33 1.54709 0.00008 -0.00033 0.00010 -0.00022 1.54687 A34 1.96143 -0.00014 0.00007 0.00002 0.00010 1.96153 A35 1.93246 -0.00012 0.00000 0.00006 0.00006 1.93252 A36 1.86203 0.00026 -0.00011 0.00005 -0.00006 1.86197 A37 1.94884 0.00001 -0.00002 0.00001 -0.00001 1.94883 A38 1.90861 0.00010 0.00007 0.00000 0.00007 1.90867 A39 1.54666 0.00008 0.00032 -0.00005 0.00028 1.54694 A40 1.84451 -0.00008 -0.00003 -0.00016 -0.00018 1.84433 A41 1.44960 0.00019 -0.00024 0.00000 -0.00025 1.44936 A42 2.69540 -0.00027 -0.00019 0.00017 -0.00001 2.69539 A43 1.86938 0.00005 -0.00015 0.00003 -0.00011 1.86928 A44 1.76313 -0.00008 0.00005 0.00012 0.00017 1.76330 A45 0.91970 0.00040 0.00001 0.00010 0.00010 0.91980 A46 0.82760 0.00043 -0.00001 -0.00008 -0.00009 0.82751 A47 1.56492 -0.00011 0.00014 -0.00009 0.00005 1.56497 A48 2.28597 0.00014 0.00013 0.00012 0.00025 2.28623 A49 0.82329 0.00044 0.00001 -0.00002 -0.00001 0.82328 A50 1.59487 -0.00008 -0.00044 0.00015 -0.00028 1.59459 A51 1.40442 -0.00027 0.00030 -0.00005 0.00025 1.40467 A52 2.17920 0.00061 0.00025 -0.00013 0.00013 2.17933 A53 2.29292 0.00033 -0.00017 -0.00006 -0.00021 2.29270 A54 1.60287 -0.00015 -0.00017 0.00027 0.00010 1.60297 A55 1.37997 0.00018 0.00043 -0.00014 0.00028 1.38025 A56 1.86592 -0.00003 -0.00001 -0.00002 -0.00003 1.86589 A57 2.17845 -0.00021 -0.00025 -0.00019 -0.00044 2.17801 A58 2.05992 0.00002 0.00024 0.00026 0.00051 2.06042 A59 0.91975 0.00039 -0.00005 0.00010 0.00004 0.91980 A60 0.82757 0.00040 -0.00008 0.00002 -0.00006 0.82751 A61 1.56502 -0.00010 -0.00014 0.00007 -0.00007 1.56495 A62 2.28585 0.00013 0.00029 0.00010 0.00040 2.28624 A63 1.86928 0.00005 0.00014 -0.00009 0.00007 1.86935 A64 1.76289 -0.00008 0.00043 0.00004 0.00047 1.76336 A65 0.82325 0.00042 0.00000 0.00001 0.00001 0.82326 A66 1.59456 -0.00008 0.00042 -0.00020 0.00022 1.59479 A67 1.40439 -0.00026 0.00021 0.00007 0.00027 1.40465 A68 2.17886 0.00064 -0.00003 0.00038 0.00035 2.17922 A69 2.29275 0.00030 0.00008 -0.00008 0.00003 2.29278 A70 1.60250 -0.00014 0.00061 -0.00008 0.00053 1.60303 A71 1.37986 0.00022 -0.00016 0.00042 0.00026 1.38012 A72 1.86603 -0.00003 0.00002 -0.00007 -0.00005 1.86598 A73 2.17829 -0.00024 -0.00014 -0.00015 -0.00030 2.17799 A74 2.06050 0.00003 -0.00023 0.00005 -0.00018 2.06032 A75 1.88857 -0.00006 -0.00001 -0.00005 -0.00006 1.88851 A76 2.27508 0.00005 0.00002 0.00031 0.00033 2.27541 A77 2.11916 0.00001 -0.00001 -0.00026 -0.00027 2.11889 A78 1.88848 -0.00005 0.00000 -0.00001 -0.00001 1.88847 A79 2.27526 0.00003 -0.00014 0.00017 0.00003 2.27529 A80 2.11908 0.00002 0.00013 -0.00015 -0.00002 2.11906 A81 1.90461 0.00016 -0.00004 0.00009 0.00005 1.90466 D1 -0.69032 -0.00082 -0.00014 0.00024 0.00010 -0.69022 D2 2.99041 0.00043 0.00009 -0.00010 -0.00001 2.99040 D3 2.68412 -0.00044 -0.00032 0.00033 0.00001 2.68413 D4 0.08166 0.00080 -0.00010 -0.00001 -0.00010 0.08156 D5 0.00011 0.00000 -0.00018 0.00007 -0.00011 0.00000 D6 -0.81484 0.00068 -0.00014 0.00004 -0.00011 -0.81495 D7 -1.13683 0.00043 -0.00034 0.00003 -0.00032 -1.13716 D8 -2.90828 0.00035 -0.00028 -0.00031 -0.00060 -2.90887 D9 0.81509 -0.00068 -0.00037 0.00017 -0.00020 0.81489 D10 0.00014 0.00000 -0.00033 0.00014 -0.00019 -0.00006 D11 -0.32186 -0.00026 -0.00053 0.00013 -0.00041 -0.32227 D12 -2.09330 -0.00033 -0.00047 -0.00021 -0.00068 -2.09398 D13 1.13730 -0.00042 -0.00054 0.00028 -0.00026 1.13705 D14 0.32235 0.00026 -0.00050 0.00025 -0.00025 0.32210 D15 0.00036 0.00001 -0.00070 0.00024 -0.00046 -0.00011 D16 -1.77109 -0.00007 -0.00064 -0.00010 -0.00074 -1.77183 D17 2.90883 -0.00035 -0.00001 -0.00002 -0.00003 2.90880 D18 2.09388 0.00033 0.00002 -0.00005 -0.00002 2.09385 D19 1.77188 0.00007 -0.00017 -0.00006 -0.00024 1.77164 D20 0.00044 0.00000 -0.00011 -0.00040 -0.00051 -0.00007 D21 -1.60534 0.00004 0.00000 0.00004 0.00004 -1.60530 D22 -2.69745 -0.00015 -0.00007 0.00010 0.00003 -2.69742 D23 -0.00026 0.00000 0.00064 -0.00027 0.00038 0.00011 D24 -1.96123 0.00009 0.00066 -0.00028 0.00037 -1.96086 D25 2.51142 -0.00004 -0.00017 0.00010 -0.00007 2.51135 D26 1.41931 -0.00023 -0.00024 0.00016 -0.00008 1.41923 D27 -2.16669 -0.00008 0.00048 -0.00021 0.00026 -2.16642 D28 2.15553 0.00001 0.00049 -0.00022 0.00026 2.15579 D29 2.84576 0.00059 0.00058 -0.00029 0.00029 2.84605 D30 -1.43872 0.00058 0.00070 -0.00041 0.00030 -1.43842 D31 0.65297 0.00079 0.00059 -0.00030 0.00029 0.65326 D32 -0.81731 -0.00063 0.00033 0.00007 0.00040 -0.81691 D33 1.18140 -0.00064 0.00045 -0.00005 0.00041 1.18181 D34 -3.01010 -0.00043 0.00034 0.00006 0.00040 -3.00970 D35 0.93552 -0.00014 0.00011 0.00000 0.00010 0.93563 D36 2.93424 -0.00015 0.00023 -0.00012 0.00011 2.93434 D37 -1.25726 0.00006 0.00012 -0.00002 0.00010 -1.25717 D38 1.92594 0.00021 -0.00052 0.00037 -0.00015 1.92579 D39 0.69041 0.00082 0.00001 -0.00027 -0.00026 0.69015 D40 -2.68439 0.00044 0.00011 0.00014 0.00026 -2.68413 D41 -2.98956 -0.00043 -0.00018 -0.00050 -0.00069 -2.99024 D42 -0.08117 -0.00080 -0.00007 -0.00010 -0.00017 -0.08134 D43 -0.65372 -0.00077 0.00044 0.00013 0.00057 -0.65315 D44 -2.84640 -0.00058 0.00041 0.00005 0.00046 -2.84594 D45 1.43793 -0.00057 0.00050 0.00018 0.00067 1.43860 D46 3.00858 0.00044 0.00064 0.00041 0.00107 3.00965 D47 0.81590 0.00064 0.00062 0.00033 0.00095 0.81685 D48 -1.18296 0.00064 0.00071 0.00046 0.00117 -1.18179 D49 1.25707 -0.00004 -0.00007 0.00006 -0.00001 1.25706 D50 -0.93561 0.00015 -0.00010 -0.00002 -0.00012 -0.93574 D51 -2.93447 0.00016 -0.00001 0.00011 0.00009 -2.93438 D52 1.60529 -0.00003 -0.00001 -0.00001 -0.00002 1.60526 D53 2.69748 0.00017 0.00001 -0.00007 -0.00006 2.69742 D54 -0.00026 0.00000 0.00065 -0.00027 0.00038 0.00011 D55 1.96050 -0.00011 0.00081 -0.00034 0.00047 1.96097 D56 -2.51169 0.00005 0.00006 0.00024 0.00030 -2.51139 D57 -1.41949 0.00025 0.00008 0.00018 0.00026 -1.41923 D58 2.16595 0.00008 0.00072 -0.00002 0.00070 2.16665 D59 -2.15647 -0.00003 0.00088 -0.00009 0.00079 -2.15568 D60 1.01368 -0.00055 -0.00074 0.00004 -0.00070 1.01297 D61 0.00049 0.00000 -0.00067 0.00014 -0.00053 -0.00004 D62 2.18422 -0.00027 -0.00063 0.00025 -0.00037 2.18385 D63 -2.06389 -0.00030 -0.00063 0.00007 -0.00056 -2.06444 D64 0.75359 -0.00051 -0.00049 0.00027 -0.00022 0.75337 D65 -2.18336 0.00028 -0.00062 0.00009 -0.00053 -2.18389 D66 0.00038 0.00000 -0.00058 0.00020 -0.00038 0.00000 D67 2.03545 -0.00003 -0.00058 0.00002 -0.00056 2.03489 D68 -1.43025 -0.00023 -0.00045 0.00022 -0.00022 -1.43048 D69 2.06494 0.00030 -0.00083 0.00023 -0.00061 2.06433 D70 -2.03451 0.00003 -0.00079 0.00033 -0.00046 -2.03496 D71 0.00057 0.00000 -0.00079 0.00015 -0.00064 -0.00007 D72 2.81805 -0.00021 -0.00066 0.00035 -0.00030 2.81774 D73 -0.75292 0.00051 -0.00056 0.00001 -0.00055 -0.75347 D74 1.43082 0.00024 -0.00051 0.00012 -0.00040 1.43042 D75 -2.81729 0.00021 -0.00052 -0.00007 -0.00058 -2.81787 D76 0.00019 0.00000 -0.00038 0.00014 -0.00024 -0.00006 D77 -2.78309 -0.00007 0.00034 -0.00007 0.00027 -2.78282 D78 -1.68322 0.00008 0.00025 -0.00010 0.00015 -1.68307 D79 1.95467 -0.00002 0.00085 -0.00032 0.00053 1.95520 D80 0.08846 -0.00001 0.00090 -0.00028 0.00062 0.08909 D81 -1.96507 0.00003 0.00105 -0.00045 0.00059 -1.96447 D82 -0.82749 -0.00003 0.00120 -0.00062 0.00058 -0.82691 D83 0.27238 0.00012 0.00111 -0.00065 0.00045 0.27284 D84 -2.37291 0.00002 0.00171 -0.00086 0.00084 -2.37207 D85 2.04407 0.00003 0.00176 -0.00083 0.00093 2.04500 D86 -0.00947 0.00007 0.00191 -0.00100 0.00090 -0.00856 D87 1.54504 -0.00005 0.00027 -0.00003 0.00024 1.54528 D88 2.64492 0.00010 0.00018 -0.00007 0.00011 2.64503 D89 -0.00038 0.00000 0.00078 -0.00028 0.00050 0.00012 D90 -1.86659 0.00001 0.00083 -0.00025 0.00059 -1.86599 D91 2.36307 0.00005 0.00098 -0.00042 0.00056 2.36363 D92 -1.54543 0.00006 0.00026 -0.00005 0.00021 -1.54522 D93 -2.64537 -0.00013 0.00029 0.00011 0.00041 -2.64496 D94 -0.00038 0.00000 0.00077 -0.00028 0.00050 0.00012 D95 1.86567 -0.00002 0.00083 -0.00033 0.00050 1.86617 D96 -2.36462 -0.00007 0.00139 -0.00007 0.00132 -2.36330 D97 2.78269 0.00008 0.00031 -0.00007 0.00024 2.78294 D98 1.68275 -0.00011 0.00034 0.00009 0.00044 1.68319 D99 -1.95544 0.00002 0.00082 -0.00030 0.00053 -1.95492 D100 -0.08940 0.00000 0.00088 -0.00035 0.00053 -0.08887 D101 1.96350 -0.00005 0.00144 -0.00009 0.00135 1.96485 D102 0.82595 0.00005 0.00105 0.00019 0.00124 0.82719 D103 -0.27399 -0.00014 0.00108 0.00035 0.00143 -0.27256 D104 2.37100 -0.00001 0.00156 -0.00004 0.00152 2.37252 D105 -2.04614 -0.00003 0.00162 -0.00009 0.00153 -2.04461 D106 0.00676 -0.00008 0.00217 0.00017 0.00235 0.00911 D107 -0.44513 -0.00018 -0.00053 0.00019 -0.00034 -0.44548 D108 0.00034 0.00000 -0.00082 0.00033 -0.00049 -0.00015 D109 0.47422 0.00022 -0.00061 0.00029 -0.00031 0.47391 D110 -0.00974 -0.00003 -0.00123 0.00053 -0.00070 -0.01044 D111 1.87829 -0.00008 -0.00026 0.00031 0.00004 1.87833 D112 -1.88962 -0.00043 -0.00088 0.00007 -0.00082 -1.89043 D113 0.00013 0.00000 -0.00033 0.00014 -0.00019 -0.00006 D114 0.44560 0.00018 -0.00062 0.00027 -0.00034 0.44527 D115 0.91949 0.00039 -0.00041 0.00024 -0.00015 0.91933 D116 0.43553 0.00015 -0.00103 0.00048 -0.00054 0.43499 D117 2.32356 0.00009 -0.00006 0.00025 0.00019 2.32375 D118 -1.44435 -0.00025 -0.00068 0.00002 -0.00066 -1.44501 D119 -0.91915 -0.00039 -0.00034 0.00005 -0.00030 -0.91945 D120 -0.47368 -0.00021 -0.00063 0.00018 -0.00045 -0.47413 D121 0.00020 0.00000 -0.00042 0.00015 -0.00027 -0.00006 D122 -0.48376 -0.00024 -0.00104 0.00039 -0.00066 -0.48441 D123 1.40428 -0.00030 -0.00008 0.00016 0.00008 1.40436 D124 -2.36363 -0.00065 -0.00070 -0.00007 -0.00078 -2.36441 D125 -0.43480 -0.00015 -0.00087 0.00039 -0.00049 -0.43529 D126 0.01067 0.00003 -0.00116 0.00053 -0.00064 0.01003 D127 0.48455 0.00025 -0.00095 0.00049 -0.00046 0.48410 D128 0.00059 0.00000 -0.00157 0.00073 -0.00084 -0.00025 D129 1.88863 -0.00005 -0.00061 0.00051 -0.00011 1.88852 D130 -1.87928 -0.00040 -0.00123 0.00027 -0.00097 -1.88025 D131 -2.32336 -0.00009 -0.00052 0.00005 -0.00048 -2.32383 D132 -1.87789 0.00009 -0.00081 0.00019 -0.00062 -1.87851 D133 -1.40400 0.00030 -0.00060 0.00015 -0.00044 -1.40444 D134 -1.88796 0.00006 -0.00122 0.00039 -0.00083 -1.88879 D135 0.00007 0.00000 -0.00026 0.00017 -0.00009 -0.00002 D136 2.51534 -0.00035 -0.00088 -0.00007 -0.00095 2.51440 D137 1.44560 0.00024 -0.00061 -0.00013 -0.00074 1.44486 D138 1.89107 0.00042 -0.00090 0.00001 -0.00089 1.89019 D139 2.36496 0.00064 -0.00069 -0.00002 -0.00070 2.36426 D140 1.88100 0.00039 -0.00131 0.00021 -0.00109 1.87991 D141 -2.51415 0.00034 -0.00035 -0.00001 -0.00036 -2.51451 D142 0.00112 -0.00001 -0.00097 -0.00025 -0.00121 -0.00009 D143 -1.86825 0.00003 0.00051 0.00001 0.00051 -1.86774 D144 1.24379 0.00005 0.00055 -0.00009 0.00045 1.24424 D145 -1.74540 0.00016 0.00010 0.00017 0.00027 -1.74513 D146 1.36664 0.00017 0.00014 0.00007 0.00021 1.36685 D147 -1.46107 0.00020 0.00073 -0.00007 0.00067 -1.46041 D148 1.65097 0.00022 0.00077 -0.00017 0.00061 1.65158 D149 -2.26335 -0.00024 0.00062 0.00003 0.00065 -2.26270 D150 0.84869 -0.00023 0.00066 -0.00007 0.00059 0.84928 D151 0.08419 0.00004 0.00036 0.00008 0.00045 0.08463 D152 -3.08696 0.00006 0.00040 -0.00002 0.00039 -3.08657 D153 2.64826 -0.00037 0.00025 0.00007 0.00031 2.64857 D154 -0.52289 -0.00035 0.00029 -0.00003 0.00025 -0.52264 D155 1.74548 -0.00015 0.00003 -0.00028 -0.00024 1.74524 D156 -1.36657 -0.00016 0.00007 -0.00032 -0.00024 -1.36681 D157 1.86797 -0.00003 0.00040 -0.00046 -0.00006 1.86791 D158 -1.24409 -0.00005 0.00044 -0.00050 -0.00006 -1.24414 D159 1.46060 -0.00020 0.00057 -0.00055 0.00003 1.46063 D160 -1.65145 -0.00022 0.00062 -0.00059 0.00003 -1.65142 D161 2.26293 0.00021 0.00045 -0.00051 -0.00005 2.26288 D162 -0.84913 0.00020 0.00049 -0.00054 -0.00005 -0.84917 D163 -0.08429 -0.00004 0.00006 -0.00036 -0.00030 -0.08460 D164 3.08684 -0.00006 0.00011 -0.00040 -0.00030 3.08654 D165 -2.64904 0.00039 0.00061 -0.00007 0.00054 -2.64850 D166 0.52209 0.00037 0.00065 -0.00011 0.00055 0.52264 D167 -0.13927 -0.00008 -0.00032 -0.00033 -0.00066 -0.13993 D168 3.02871 -0.00010 -0.00036 -0.00025 -0.00062 3.02809 D169 0.13931 0.00008 0.00016 0.00043 0.00060 0.13991 D170 -3.02866 0.00010 0.00012 0.00047 0.00060 -3.02806 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.231145D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4104 -DE/DX = 0.0004 ! ! R2 R(1,4) 1.3873 -DE/DX = -0.0004 ! ! R3 R(1,14) 2.7514 -DE/DX = -0.0014 ! ! R4 R(1,21) 2.8538 -DE/DX = -0.0006 ! ! R5 R(1,22) 1.0876 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5173 -DE/DX = 0.0004 ! ! R7 R(2,12) 1.0877 -DE/DX = 0.0005 ! ! R8 R(2,14) 2.2 -DE/DX = -0.0031 ! ! R9 R(2,21) 2.5264 -DE/DX = -0.0016 ! ! R10 R(3,4) 1.4103 -DE/DX = 0.0005 ! ! R11 R(3,8) 1.5174 -DE/DX = 0.0004 ! ! R12 R(3,11) 1.0873 -DE/DX = 0.0007 ! ! R13 R(3,13) 2.2 -DE/DX = -0.0031 ! ! R14 R(3,20) 2.5269 -DE/DX = -0.0017 ! ! R15 R(4,13) 2.7514 -DE/DX = -0.0014 ! ! R16 R(4,20) 2.8547 -DE/DX = -0.0006 ! ! R17 R(4,23) 1.0876 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R19 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5579 -DE/DX = -0.0003 ! ! R21 R(5,14) 2.8951 -DE/DX = -0.0018 ! ! R22 R(8,9) 1.0936 -DE/DX = 0.0 ! ! R23 R(8,10) 1.0976 -DE/DX = 0.0 ! ! R24 R(8,13) 2.8953 -DE/DX = -0.0018 ! ! R25 R(11,13) 2.6092 -DE/DX = -0.0017 ! ! R26 R(12,14) 2.6102 -DE/DX = -0.0018 ! ! R27 R(13,14) 1.4194 -DE/DX = 0.0007 ! ! R28 R(13,15) 1.4818 -DE/DX = -0.0001 ! ! R29 R(13,20) 1.0816 -DE/DX = 0.0009 ! ! R30 R(14,16) 1.4818 -DE/DX = -0.0001 ! ! R31 R(14,21) 1.0816 -DE/DX = 0.0009 ! ! R32 R(15,17) 1.4001 -DE/DX = 0.0001 ! ! R33 R(15,18) 1.2019 -DE/DX = -0.0001 ! ! R34 R(16,17) 1.4002 -DE/DX = 0.0001 ! ! R35 R(16,19) 1.2019 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.0449 -DE/DX = -0.0002 ! ! A2 A(2,1,22) 120.2843 -DE/DX = 0.0001 ! ! A3 A(4,1,14) 90.3331 -DE/DX = 0.0001 ! ! A4 A(4,1,21) 102.8187 -DE/DX = 0.0001 ! ! A5 A(4,1,22) 120.2963 -DE/DX = 0.0 ! ! A6 A(14,1,22) 115.3587 -DE/DX = 0.0002 ! ! A7 A(21,1,22) 93.2066 -DE/DX = 0.0 ! ! A8 A(1,2,5) 117.947 -DE/DX = -0.0002 ! ! A9 A(1,2,12) 119.0879 -DE/DX = -0.0002 ! ! A10 A(5,2,12) 115.7615 -DE/DX = -0.0002 ! ! A11 A(5,2,21) 125.4296 -DE/DX = 0.0006 ! ! A12 A(12,2,21) 83.1596 -DE/DX = 0.0002 ! ! A13 A(4,3,8) 117.9419 -DE/DX = -0.0002 ! ! A14 A(4,3,11) 119.1024 -DE/DX = -0.0002 ! ! A15 A(8,3,11) 115.7726 -DE/DX = -0.0002 ! ! A16 A(8,3,20) 125.4226 -DE/DX = 0.0006 ! ! A17 A(11,3,20) 83.1014 -DE/DX = 0.0002 ! ! A18 A(1,4,3) 118.0447 -DE/DX = -0.0002 ! ! A19 A(1,4,13) 90.3348 -DE/DX = 0.0001 ! ! A20 A(1,4,20) 102.8286 -DE/DX = 0.0002 ! ! A21 A(1,4,23) 120.2886 -DE/DX = -0.0001 ! ! A22 A(3,4,23) 120.2881 -DE/DX = 0.0001 ! ! A23 A(13,4,23) 115.3456 -DE/DX = 0.0002 ! ! A24 A(20,4,23) 93.1997 -DE/DX = 0.0 ! ! A25 A(2,5,6) 110.7231 -DE/DX = -0.0001 ! ! A26 A(2,5,7) 106.6886 -DE/DX = 0.0003 ! ! A27 A(2,5,8) 112.3863 -DE/DX = -0.0001 ! ! A28 A(6,5,7) 105.674 -DE/DX = -0.0001 ! ! A29 A(6,5,8) 111.6617 -DE/DX = 0.0 ! ! A30 A(6,5,14) 83.0369 -DE/DX = 0.0002 ! ! A31 A(7,5,8) 109.3535 -DE/DX = 0.0001 ! ! A32 A(7,5,14) 154.4336 -DE/DX = -0.0003 ! ! A33 A(8,5,14) 88.6419 -DE/DX = 0.0001 ! ! A34 A(3,8,5) 112.3818 -DE/DX = -0.0001 ! ! A35 A(3,8,9) 110.7217 -DE/DX = -0.0001 ! ! A36 A(3,8,10) 106.6864 -DE/DX = 0.0003 ! ! A37 A(5,8,9) 111.6603 -DE/DX = 0.0 ! ! A38 A(5,8,10) 109.355 -DE/DX = 0.0001 ! ! A39 A(5,8,13) 88.617 -DE/DX = 0.0001 ! ! A40 A(9,8,10) 105.6828 -DE/DX = -0.0001 ! ! A41 A(9,8,13) 83.0562 -DE/DX = 0.0002 ! ! A42 A(10,8,13) 154.4351 -DE/DX = -0.0003 ! ! A43 A(3,13,14) 107.1078 -DE/DX = 0.0001 ! ! A44 A(3,13,15) 101.02 -DE/DX = -0.0001 ! ! A45 A(4,13,8) 52.6947 -DE/DX = 0.0004 ! ! A46 A(4,13,11) 47.4182 -DE/DX = 0.0004 ! ! A47 A(4,13,14) 89.663 -DE/DX = -0.0001 ! ! A48 A(4,13,15) 130.9767 -DE/DX = 0.0001 ! ! A49 A(8,13,11) 47.171 -DE/DX = 0.0004 ! ! A50 A(8,13,14) 91.3795 -DE/DX = -0.0001 ! ! A51 A(8,13,15) 80.4676 -DE/DX = -0.0003 ! ! A52 A(8,13,20) 124.8591 -DE/DX = 0.0006 ! ! A53 A(11,13,14) 131.3745 -DE/DX = 0.0003 ! ! A54 A(11,13,15) 91.8376 -DE/DX = -0.0001 ! ! A55 A(11,13,20) 79.0664 -DE/DX = 0.0002 ! ! A56 A(14,13,15) 106.9096 -DE/DX = 0.0 ! ! A57 A(14,13,20) 124.8161 -DE/DX = -0.0002 ! ! A58 A(15,13,20) 118.0245 -DE/DX = 0.0 ! ! A59 A(1,14,5) 52.6981 -DE/DX = 0.0004 ! ! A60 A(1,14,12) 47.4162 -DE/DX = 0.0004 ! ! A61 A(1,14,13) 89.6691 -DE/DX = -0.0001 ! ! A62 A(1,14,16) 130.9694 -DE/DX = 0.0001 ! ! A63 A(2,14,13) 107.1019 -DE/DX = 0.0 ! ! A64 A(2,14,16) 101.0062 -DE/DX = -0.0001 ! ! A65 A(5,14,12) 47.1687 -DE/DX = 0.0004 ! ! A66 A(5,14,13) 91.3616 -DE/DX = -0.0001 ! ! A67 A(5,14,16) 80.4655 -DE/DX = -0.0003 ! ! A68 A(5,14,21) 124.8397 -DE/DX = 0.0006 ! ! A69 A(12,14,13) 131.3649 -DE/DX = 0.0003 ! ! A70 A(12,14,16) 91.8167 -DE/DX = -0.0001 ! ! A71 A(12,14,21) 79.0603 -DE/DX = 0.0002 ! ! A72 A(13,14,16) 106.9158 -DE/DX = 0.0 ! ! A73 A(13,14,21) 124.8069 -DE/DX = -0.0002 ! ! A74 A(16,14,21) 118.0579 -DE/DX = 0.0 ! ! A75 A(13,15,17) 108.2071 -DE/DX = -0.0001 ! ! A76 A(13,15,18) 130.3526 -DE/DX = 0.0 ! ! A77 A(17,15,18) 121.4191 -DE/DX = 0.0 ! ! A78 A(14,16,17) 108.2018 -DE/DX = -0.0001 ! ! A79 A(14,16,19) 130.3625 -DE/DX = 0.0 ! ! A80 A(17,16,19) 121.4145 -DE/DX = 0.0 ! ! A81 A(15,17,16) 109.1262 -DE/DX = 0.0002 ! ! D1 D(4,1,2,5) -39.5526 -DE/DX = -0.0008 ! ! D2 D(4,1,2,12) 171.3378 -DE/DX = 0.0004 ! ! D3 D(22,1,2,5) 153.7886 -DE/DX = -0.0004 ! ! D4 D(22,1,2,12) 4.679 -DE/DX = 0.0008 ! ! D5 D(2,1,4,3) 0.0064 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -46.6869 -DE/DX = 0.0007 ! ! D7 D(2,1,4,20) -65.1358 -DE/DX = 0.0004 ! ! D8 D(2,1,4,23) -166.632 -DE/DX = 0.0003 ! ! D9 D(14,1,4,3) 46.701 -DE/DX = -0.0007 ! ! D10 D(14,1,4,13) 0.0078 -DE/DX = 0.0 ! ! D11 D(14,1,4,20) -18.4412 -DE/DX = -0.0003 ! ! D12 D(14,1,4,23) -119.9373 -DE/DX = -0.0003 ! ! D13 D(21,1,4,3) 65.1627 -DE/DX = -0.0004 ! ! D14 D(21,1,4,13) 18.4694 -DE/DX = 0.0003 ! ! D15 D(21,1,4,20) 0.0204 -DE/DX = 0.0 ! ! D16 D(21,1,4,23) -101.4757 -DE/DX = -0.0001 ! ! D17 D(22,1,4,3) 166.6635 -DE/DX = -0.0004 ! ! D18 D(22,1,4,13) 119.9702 -DE/DX = 0.0003 ! ! D19 D(22,1,4,20) 101.5213 -DE/DX = 0.0001 ! ! D20 D(22,1,4,23) 0.0251 -DE/DX = 0.0 ! ! D21 D(4,1,14,5) -91.9793 -DE/DX = 0.0 ! ! D22 D(4,1,14,12) -154.5528 -DE/DX = -0.0001 ! ! D23 D(4,1,14,13) -0.0152 -DE/DX = 0.0 ! ! D24 D(4,1,14,16) -112.3703 -DE/DX = 0.0001 ! ! D25 D(22,1,14,5) 143.8938 -DE/DX = 0.0 ! ! D26 D(22,1,14,12) 81.3203 -DE/DX = -0.0002 ! ! D27 D(22,1,14,13) -124.1421 -DE/DX = -0.0001 ! ! D28 D(22,1,14,16) 123.5028 -DE/DX = 0.0 ! ! D29 D(1,2,5,6) 163.0498 -DE/DX = 0.0006 ! ! D30 D(1,2,5,7) -82.4324 -DE/DX = 0.0006 ! ! D31 D(1,2,5,8) 37.4122 -DE/DX = 0.0008 ! ! D32 D(12,2,5,6) -46.8283 -DE/DX = -0.0006 ! ! D33 D(12,2,5,7) 67.6895 -DE/DX = -0.0006 ! ! D34 D(12,2,5,8) -172.4659 -DE/DX = -0.0004 ! ! D35 D(21,2,5,6) 53.6016 -DE/DX = -0.0001 ! ! D36 D(21,2,5,7) 168.1194 -DE/DX = -0.0002 ! ! D37 D(21,2,5,8) -72.0359 -DE/DX = 0.0001 ! ! D38 D(14,2,21,1) 110.3481 -DE/DX = 0.0002 ! ! D39 D(8,3,4,1) 39.5576 -DE/DX = 0.0008 ! ! D40 D(8,3,4,23) -153.8039 -DE/DX = 0.0004 ! ! D41 D(11,3,4,1) -171.289 -DE/DX = -0.0004 ! ! D42 D(11,3,4,23) -4.6506 -DE/DX = -0.0008 ! ! D43 D(4,3,8,5) -37.4554 -DE/DX = -0.0008 ! ! D44 D(4,3,8,9) -163.0867 -DE/DX = -0.0006 ! ! D45 D(4,3,8,10) 82.387 -DE/DX = -0.0006 ! ! D46 D(11,3,8,5) 172.3791 -DE/DX = 0.0004 ! ! D47 D(11,3,8,9) 46.7478 -DE/DX = 0.0006 ! ! D48 D(11,3,8,10) -67.7784 -DE/DX = 0.0006 ! ! D49 D(20,3,8,5) 72.0245 -DE/DX = 0.0 ! ! D50 D(20,3,8,9) -53.6067 -DE/DX = 0.0002 ! ! D51 D(20,3,8,10) -168.133 -DE/DX = 0.0002 ! ! D52 D(1,4,13,8) 91.9761 -DE/DX = 0.0 ! ! D53 D(1,4,13,11) 154.5543 -DE/DX = 0.0002 ! ! D54 D(1,4,13,14) -0.0152 -DE/DX = 0.0 ! ! D55 D(1,4,13,15) 112.3284 -DE/DX = -0.0001 ! ! D56 D(23,4,13,8) -143.9091 -DE/DX = 0.0 ! ! D57 D(23,4,13,11) -81.3309 -DE/DX = 0.0003 ! ! D58 D(23,4,13,14) 124.0996 -DE/DX = 0.0001 ! ! D59 D(23,4,13,15) -123.5569 -DE/DX = 0.0 ! ! D60 D(13,4,20,3) 58.0793 -DE/DX = -0.0005 ! ! D61 D(2,5,8,3) 0.028 -DE/DX = 0.0 ! ! D62 D(2,5,8,9) 125.1468 -DE/DX = -0.0003 ! ! D63 D(2,5,8,10) -118.2519 -DE/DX = -0.0003 ! ! D64 D(2,5,8,13) 43.1776 -DE/DX = -0.0005 ! ! D65 D(6,5,8,3) -125.0971 -DE/DX = 0.0003 ! ! D66 D(6,5,8,9) 0.0216 -DE/DX = 0.0 ! ! D67 D(6,5,8,10) 116.6229 -DE/DX = 0.0 ! ! D68 D(6,5,8,13) -81.9475 -DE/DX = -0.0002 ! ! D69 D(7,5,8,3) 118.3126 -DE/DX = 0.0003 ! ! D70 D(7,5,8,9) -116.5687 -DE/DX = 0.0 ! ! D71 D(7,5,8,10) 0.0326 -DE/DX = 0.0 ! ! D72 D(7,5,8,13) 161.4621 -DE/DX = -0.0002 ! ! D73 D(14,5,8,3) -43.1389 -DE/DX = 0.0005 ! ! D74 D(14,5,8,9) 81.9798 -DE/DX = 0.0002 ! ! D75 D(14,5,8,10) -161.4189 -DE/DX = 0.0002 ! ! D76 D(14,5,8,13) 0.0106 -DE/DX = 0.0 ! ! D77 D(6,5,14,1) -159.4594 -DE/DX = -0.0001 ! ! D78 D(6,5,14,12) -96.4413 -DE/DX = 0.0001 ! ! D79 D(6,5,14,13) 111.9945 -DE/DX = 0.0 ! ! D80 D(6,5,14,16) 5.0687 -DE/DX = 0.0 ! ! D81 D(6,5,14,21) -112.5902 -DE/DX = 0.0 ! ! D82 D(7,5,14,1) -47.4115 -DE/DX = 0.0 ! ! D83 D(7,5,14,12) 15.6065 -DE/DX = 0.0001 ! ! D84 D(7,5,14,13) -135.9577 -DE/DX = 0.0 ! ! D85 D(7,5,14,16) 117.1165 -DE/DX = 0.0 ! ! D86 D(7,5,14,21) -0.5423 -DE/DX = 0.0001 ! ! D87 D(8,5,14,1) 88.5245 -DE/DX = 0.0 ! ! D88 D(8,5,14,12) 151.5425 -DE/DX = 0.0001 ! ! D89 D(8,5,14,13) -0.0217 -DE/DX = 0.0 ! ! D90 D(8,5,14,16) -106.9475 -DE/DX = 0.0 ! ! D91 D(8,5,14,21) 135.3937 -DE/DX = 0.0 ! ! D92 D(5,8,13,4) -88.5465 -DE/DX = 0.0001 ! ! D93 D(5,8,13,11) -151.5687 -DE/DX = -0.0001 ! ! D94 D(5,8,13,14) -0.0217 -DE/DX = 0.0 ! ! D95 D(5,8,13,15) 106.8947 -DE/DX = 0.0 ! ! D96 D(5,8,13,20) -135.4827 -DE/DX = -0.0001 ! ! D97 D(9,8,13,4) 159.4367 -DE/DX = 0.0001 ! ! D98 D(9,8,13,11) 96.4145 -DE/DX = -0.0001 ! ! D99 D(9,8,13,14) -112.0385 -DE/DX = 0.0 ! ! D100 D(9,8,13,15) -5.1221 -DE/DX = 0.0 ! ! D101 D(9,8,13,20) 112.5004 -DE/DX = -0.0001 ! ! D102 D(10,8,13,4) 47.3237 -DE/DX = 0.0 ! ! D103 D(10,8,13,11) -15.6985 -DE/DX = -0.0001 ! ! D104 D(10,8,13,14) 135.8485 -DE/DX = 0.0 ! ! D105 D(10,8,13,15) -117.2351 -DE/DX = 0.0 ! ! D106 D(10,8,13,20) 0.3874 -DE/DX = -0.0001 ! ! D107 D(3,13,14,1) -25.5043 -DE/DX = -0.0002 ! ! D108 D(3,13,14,2) 0.0192 -DE/DX = 0.0 ! ! D109 D(3,13,14,5) 27.1708 -DE/DX = 0.0002 ! ! D110 D(3,13,14,12) -0.558 -DE/DX = 0.0 ! ! D111 D(3,13,14,16) 107.6182 -DE/DX = -0.0001 ! ! D112 D(3,13,14,21) -108.267 -DE/DX = -0.0004 ! ! D113 D(4,13,14,1) 0.0076 -DE/DX = 0.0 ! ! D114 D(4,13,14,2) 25.5312 -DE/DX = 0.0002 ! ! D115 D(4,13,14,5) 52.6828 -DE/DX = 0.0004 ! ! D116 D(4,13,14,12) 24.9539 -DE/DX = 0.0002 ! ! D117 D(4,13,14,16) 133.1302 -DE/DX = 0.0001 ! ! D118 D(4,13,14,21) -82.7551 -DE/DX = -0.0003 ! ! D119 D(8,13,14,1) -52.6634 -DE/DX = -0.0004 ! ! D120 D(8,13,14,2) -27.1399 -DE/DX = -0.0002 ! ! D121 D(8,13,14,5) 0.0117 -DE/DX = 0.0 ! ! D122 D(8,13,14,12) -27.7172 -DE/DX = -0.0002 ! ! D123 D(8,13,14,16) 80.4591 -DE/DX = -0.0003 ! ! D124 D(8,13,14,21) -135.4261 -DE/DX = -0.0006 ! ! D125 D(11,13,14,1) -24.9123 -DE/DX = -0.0001 ! ! D126 D(11,13,14,2) 0.6112 -DE/DX = 0.0 ! ! D127 D(11,13,14,5) 27.7628 -DE/DX = 0.0002 ! ! D128 D(11,13,14,12) 0.034 -DE/DX = 0.0 ! ! D129 D(11,13,14,16) 108.2102 -DE/DX = -0.0001 ! ! D130 D(11,13,14,21) -107.675 -DE/DX = -0.0004 ! ! D131 D(15,13,14,1) -133.1187 -DE/DX = -0.0001 ! ! D132 D(15,13,14,2) -107.5951 -DE/DX = 0.0001 ! ! D133 D(15,13,14,5) -80.4435 -DE/DX = 0.0003 ! ! D134 D(15,13,14,12) -108.1724 -DE/DX = 0.0001 ! ! D135 D(15,13,14,16) 0.0039 -DE/DX = 0.0 ! ! D136 D(15,13,14,21) 144.1186 -DE/DX = -0.0003 ! ! D137 D(20,13,14,1) 82.827 -DE/DX = 0.0002 ! ! D138 D(20,13,14,2) 108.3505 -DE/DX = 0.0004 ! ! D139 D(20,13,14,5) 135.5021 -DE/DX = 0.0006 ! ! D140 D(20,13,14,12) 107.7733 -DE/DX = 0.0004 ! ! D141 D(20,13,14,16) -144.0505 -DE/DX = 0.0003 ! ! D142 D(20,13,14,21) 0.0643 -DE/DX = 0.0 ! ! D143 D(3,13,15,17) -107.0428 -DE/DX = 0.0 ! ! D144 D(3,13,15,18) 71.2638 -DE/DX = 0.0 ! ! D145 D(4,13,15,17) -100.004 -DE/DX = 0.0002 ! ! D146 D(4,13,15,18) 78.3027 -DE/DX = 0.0002 ! ! D147 D(8,13,15,17) -83.7132 -DE/DX = 0.0002 ! ! D148 D(8,13,15,18) 94.5934 -DE/DX = 0.0002 ! ! D149 D(11,13,15,17) -129.6802 -DE/DX = -0.0002 ! ! D150 D(11,13,15,18) 48.6265 -DE/DX = -0.0002 ! ! D151 D(14,13,15,17) 4.8235 -DE/DX = 0.0 ! ! D152 D(14,13,15,18) -176.8698 -DE/DX = 0.0001 ! ! D153 D(20,13,15,17) 151.734 -DE/DX = -0.0004 ! ! D154 D(20,13,15,18) -29.9594 -DE/DX = -0.0003 ! ! D155 D(1,14,16,17) 100.0086 -DE/DX = -0.0001 ! ! D156 D(1,14,16,19) -78.299 -DE/DX = -0.0002 ! ! D157 D(2,14,16,17) 107.0268 -DE/DX = 0.0 ! ! D158 D(2,14,16,19) -71.2808 -DE/DX = 0.0 ! ! D159 D(5,14,16,17) 83.6865 -DE/DX = -0.0002 ! ! D160 D(5,14,16,19) -94.6211 -DE/DX = -0.0002 ! ! D161 D(12,14,16,17) 129.6561 -DE/DX = 0.0002 ! ! D162 D(12,14,16,19) -48.6515 -DE/DX = 0.0002 ! ! D163 D(13,14,16,17) -4.8296 -DE/DX = 0.0 ! ! D164 D(13,14,16,19) 176.8628 -DE/DX = -0.0001 ! ! D165 D(21,14,16,17) -151.7786 -DE/DX = 0.0004 ! ! D166 D(21,14,16,19) 29.9138 -DE/DX = 0.0004 ! ! D167 D(13,15,17,16) -7.9797 -DE/DX = -0.0001 ! ! D168 D(18,15,17,16) 173.5324 -DE/DX = -0.0001 ! ! D169 D(14,16,17,15) 7.9818 -DE/DX = 0.0001 ! ! D170 D(19,16,17,15) -173.5292 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324388 -0.836410 -0.691714 2 6 0 -1.436925 0.036123 -1.355314 3 6 0 -1.432607 0.033120 1.358212 4 6 0 -2.322110 -0.837975 0.695602 5 6 0 -1.238906 1.424548 -0.776281 6 1 0 -0.334216 1.887066 -1.180692 7 1 0 -2.073276 2.038960 -1.138259 8 6 0 -1.236809 1.422939 0.781605 9 1 0 -0.331209 1.884963 1.184506 10 1 0 -2.070542 2.036121 1.147127 11 1 0 -1.312053 -0.053124 2.435392 12 1 0 -1.320664 -0.047412 -2.433575 13 6 0 0.427219 -0.945175 0.707042 14 6 0 0.424819 -0.943947 -0.712347 15 6 0 1.436714 0.050658 1.137204 16 6 0 1.432873 0.052513 -1.144344 17 8 0 1.928288 0.696181 -0.003824 18 8 0 1.814238 0.350395 2.238254 19 8 0 1.806789 0.354084 -2.246021 20 1 0 0.283027 -1.821738 1.324065 21 1 0 0.277539 -1.819379 -1.330254 22 1 0 -2.825724 -1.630379 -1.240438 23 1 0 -2.821338 -1.633469 1.244056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410415 0.000000 3 C 2.398657 2.713531 0.000000 4 C 1.387319 2.398719 1.410346 0.000000 5 C 2.509453 1.517305 2.555318 2.908398 0.000000 6 H 3.408402 2.161585 3.330107 3.859799 1.093588 7 H 2.920652 2.112678 3.265918 3.420777 1.097589 8 C 2.908291 2.555333 1.517369 2.509383 1.557888 9 H 3.859902 3.330391 2.161614 3.408388 2.209204 10 H 3.420118 3.265527 2.112707 2.920203 2.182919 11 H 3.378927 3.793811 1.087330 2.159415 3.536058 12 H 2.159643 1.087724 3.794294 3.379294 2.218102 13 C 3.088639 2.948099 2.200008 2.751441 3.254505 14 C 2.751387 2.200007 2.948204 3.088554 2.895140 15 C 4.275245 3.804031 2.877873 3.887600 3.564820 16 C 3.887424 2.877589 3.804489 4.275308 3.025947 17 O 4.572448 3.686035 3.686517 4.572604 3.340408 18 O 5.207826 4.856188 3.378926 4.571802 4.422999 19 O 4.571627 3.378778 4.856666 5.207875 3.547153 20 H 3.439892 3.686320 2.526869 2.854732 4.155251 21 H 2.853768 2.526441 3.685676 3.438811 3.623473 22 H 1.087576 2.172369 3.385408 2.151693 3.473617 23 H 2.151620 3.385389 2.172355 1.087585 3.992157 6 7 8 9 10 6 H 0.000000 7 H 1.746196 0.000000 8 C 2.209230 2.182897 0.000000 9 H 2.365201 2.907534 1.093576 0.000000 10 H 2.907883 2.285389 1.097592 1.746290 0.000000 11 H 4.218598 4.210375 2.217980 2.506582 2.569022 12 H 2.506990 2.568504 3.536431 4.219432 4.210089 13 C 3.487823 4.308441 2.895257 2.968647 3.914155 14 C 2.968184 3.914027 3.255003 3.488891 4.308744 15 C 3.446916 4.631534 3.026108 2.548032 4.030261 16 C 2.547452 4.029775 3.565746 3.448681 4.632435 17 O 2.814632 4.370642 3.341095 2.816142 4.371586 18 O 4.320465 5.418936 3.546980 2.840463 4.373071 19 O 2.840575 4.372739 4.424078 4.322401 5.420000 20 H 4.517746 5.149776 3.623823 3.759840 4.522574 21 H 3.759568 4.522165 4.155217 4.518490 5.149348 22 H 4.310870 3.747088 3.991999 4.945765 4.440043 23 H 4.945639 4.440918 3.473647 4.310877 3.746862 11 12 13 14 15 11 H 0.000000 12 H 4.868978 0.000000 13 C 2.609218 3.704665 0.000000 14 C 3.703856 2.610194 1.419391 0.000000 15 C 3.041675 4.512562 1.481824 2.331096 0.000000 16 C 4.512237 3.042050 2.331169 1.481798 2.281552 17 O 4.124445 4.124598 2.335077 2.335047 1.400103 18 O 3.158384 5.640200 2.438634 3.508826 1.201948 19 O 5.639914 3.158693 3.508827 2.438623 3.416904 20 H 2.628179 4.454203 1.081607 2.222071 2.207210 21 H 4.452702 2.628962 2.221983 1.081611 3.305915 22 H 4.276758 2.488888 3.852767 3.363940 5.162116 23 H 2.488918 4.276981 3.363815 3.852335 4.580252 16 17 18 19 20 16 C 0.000000 17 O 1.400189 0.000000 18 O 3.417038 2.271451 0.000000 19 O 1.201853 2.271396 4.484283 0.000000 20 H 3.305753 3.287870 2.810429 4.449895 0.000000 21 H 2.207564 3.288226 4.450125 2.810903 2.654326 22 H 4.580066 5.435322 6.128133 5.139014 4.034555 23 H 5.161908 5.435386 5.139330 6.127852 3.111098 21 22 23 21 H 0.000000 22 H 3.110310 0.000000 23 H 4.032948 2.484500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345978 0.694237 -0.691567 2 6 0 -1.371905 1.356900 0.083888 3 6 0 -1.372635 -1.356630 0.083096 4 6 0 -2.346283 -0.693081 -0.692008 5 6 0 -1.032401 0.778602 1.444962 6 1 0 -0.084037 1.181723 1.811070 7 1 0 -1.798143 1.142590 2.141994 8 6 0 -1.033188 -0.779286 1.444661 9 1 0 -0.085372 -1.183478 1.810970 10 1 0 -1.799688 -1.142799 2.141112 11 1 0 -1.263516 -2.434096 -0.014101 12 1 0 -1.263032 2.434881 -0.012270 13 6 0 0.377203 -0.709633 -1.082879 14 6 0 0.377408 0.709758 -1.082792 15 6 0 1.483501 -1.140855 -0.196338 16 6 0 1.483836 1.140696 -0.196317 17 8 0 2.041164 -0.000220 0.393790 18 8 0 1.888079 -2.242358 0.063831 19 8 0 1.888842 2.241925 0.063905 20 1 0 0.142082 -1.327084 -1.939236 21 1 0 0.141479 1.327242 -1.938906 22 1 0 -2.925763 1.243251 -1.429981 23 1 0 -2.926036 -1.241249 -1.431089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048075 0.8607636 0.6609413 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20345 -19.15038 -19.15036 -10.32664 -10.32661 Alpha occ. eigenvalues -- -10.23465 -10.23461 -10.22585 -10.22539 -10.21164 Alpha occ. eigenvalues -- -10.21105 -10.20942 -10.20924 -1.12428 -1.06094 Alpha occ. eigenvalues -- -1.02181 -0.87160 -0.81236 -0.76864 -0.76716 Alpha occ. eigenvalues -- -0.68524 -0.63605 -0.62339 -0.61575 -0.56809 Alpha occ. eigenvalues -- -0.53436 -0.50768 -0.50465 -0.48642 -0.45928 Alpha occ. eigenvalues -- -0.45472 -0.44041 -0.43752 -0.43397 -0.42730 Alpha occ. eigenvalues -- -0.42043 -0.40716 -0.39077 -0.37186 -0.37098 Alpha occ. eigenvalues -- -0.35339 -0.34527 -0.31860 -0.29863 -0.27433 Alpha occ. eigenvalues -- -0.26073 -0.24746 Alpha virt. eigenvalues -- -0.07304 -0.04952 0.02790 0.04642 0.07169 Alpha virt. eigenvalues -- 0.09797 0.09944 0.11306 0.12356 0.12461 Alpha virt. eigenvalues -- 0.14910 0.15086 0.17250 0.17466 0.18509 Alpha virt. eigenvalues -- 0.19482 0.20840 0.21312 0.22616 0.24316 Alpha virt. eigenvalues -- 0.26981 0.27416 0.32150 0.32850 0.37993 Alpha virt. eigenvalues -- 0.39936 0.42220 0.43477 0.45612 0.46639 Alpha virt. eigenvalues -- 0.49795 0.51391 0.52575 0.53856 0.54491 Alpha virt. eigenvalues -- 0.55196 0.57547 0.58749 0.59991 0.60365 Alpha virt. eigenvalues -- 0.61499 0.63596 0.64190 0.65040 0.68063 Alpha virt. eigenvalues -- 0.69666 0.70081 0.73860 0.75896 0.76548 Alpha virt. eigenvalues -- 0.77633 0.79471 0.80255 0.81156 0.82147 Alpha virt. eigenvalues -- 0.82486 0.83812 0.83994 0.85134 0.85947 Alpha virt. eigenvalues -- 0.86079 0.88574 0.89196 0.90720 0.93246 Alpha virt. eigenvalues -- 0.94649 0.97609 0.98425 1.00437 1.00538 Alpha virt. eigenvalues -- 1.03789 1.07033 1.07656 1.09888 1.10321 Alpha virt. eigenvalues -- 1.14351 1.15866 1.18581 1.21296 1.22402 Alpha virt. eigenvalues -- 1.23597 1.28644 1.33819 1.35949 1.39105 Alpha virt. eigenvalues -- 1.40532 1.42279 1.44332 1.47207 1.47375 Alpha virt. eigenvalues -- 1.48662 1.50803 1.53508 1.59851 1.63031 Alpha virt. eigenvalues -- 1.69303 1.70366 1.72256 1.74120 1.75485 Alpha virt. eigenvalues -- 1.77285 1.78443 1.80600 1.81561 1.83092 Alpha virt. eigenvalues -- 1.84901 1.85190 1.85399 1.88649 1.89950 Alpha virt. eigenvalues -- 1.94429 1.95489 1.96453 1.98964 1.99341 Alpha virt. eigenvalues -- 2.03004 2.03190 2.06799 2.09870 2.12506 Alpha virt. eigenvalues -- 2.14617 2.15067 2.23497 2.23515 2.24320 Alpha virt. eigenvalues -- 2.25701 2.27937 2.29155 2.32828 2.35585 Alpha virt. eigenvalues -- 2.36296 2.40224 2.41121 2.45103 2.49966 Alpha virt. eigenvalues -- 2.52307 2.56097 2.56345 2.62351 2.63978 Alpha virt. eigenvalues -- 2.65350 2.66194 2.67493 2.69514 2.70458 Alpha virt. eigenvalues -- 2.72211 2.81284 2.82177 2.88366 2.90023 Alpha virt. eigenvalues -- 2.99721 3.01621 3.06892 3.14353 3.23514 Alpha virt. eigenvalues -- 4.04882 4.10775 4.12364 4.20461 4.27305 Alpha virt. eigenvalues -- 4.29812 4.37702 4.40471 4.49144 4.55441 Alpha virt. eigenvalues -- 4.60192 4.75726 4.97167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902204 0.503032 -0.039890 0.548422 -0.032005 0.003827 2 C 0.503032 4.983475 -0.022198 -0.039885 0.381375 -0.031579 3 C -0.039890 -0.022198 4.983342 0.503055 -0.034564 0.001434 4 C 0.548422 -0.039885 0.503055 4.902136 -0.028758 0.000726 5 C -0.032005 0.381375 -0.034564 -0.028758 5.077877 0.361662 6 H 0.003827 -0.031579 0.001434 0.000726 0.361662 0.544960 7 H -0.006080 -0.038068 0.001803 0.001916 0.376141 -0.035928 8 C -0.028749 -0.034577 0.381393 -0.031993 0.323488 -0.026410 9 H 0.000725 0.001438 -0.031562 0.003829 -0.026413 -0.008506 10 H 0.001919 0.001801 -0.038083 -0.006087 -0.032928 0.003820 11 H 0.006618 0.000240 0.365234 -0.038443 0.004896 -0.000129 12 H -0.038432 0.365197 0.000240 0.006614 -0.044262 -0.000824 13 C -0.029715 -0.017929 0.137982 -0.014687 -0.011522 0.001174 14 C -0.014694 0.137970 -0.017919 -0.029722 -0.008078 -0.008721 15 C 0.000543 -0.000060 -0.003604 0.000952 0.000686 -0.000224 16 C 0.000950 -0.003605 -0.000057 0.000544 -0.004759 0.008053 17 O -0.000017 -0.001498 -0.001494 -0.000017 0.001478 -0.000086 18 O 0.000001 0.000010 -0.000721 0.000154 0.000030 -0.000016 19 O 0.000154 -0.000720 0.000009 0.000001 -0.003410 0.003867 20 H 0.000058 0.001154 -0.011921 -0.004822 0.000099 -0.000023 21 H -0.004822 -0.011928 0.001155 0.000058 0.001096 0.000169 22 H 0.370776 -0.048822 0.005557 -0.047366 0.004916 -0.000165 23 H -0.047378 0.005557 -0.048832 0.370781 -0.000152 0.000013 7 8 9 10 11 12 1 C -0.006080 -0.028749 0.000725 0.001919 0.006618 -0.038432 2 C -0.038068 -0.034577 0.001438 0.001801 0.000240 0.365197 3 C 0.001803 0.381393 -0.031562 -0.038083 0.365234 0.000240 4 C 0.001916 -0.031993 0.003829 -0.006087 -0.038443 0.006614 5 C 0.376141 0.323488 -0.026413 -0.032928 0.004896 -0.044262 6 H -0.035928 -0.026410 -0.008506 0.003820 -0.000129 -0.000824 7 H 0.573851 -0.032924 0.003816 -0.011836 -0.000107 -0.001146 8 C -0.032924 5.077808 0.361673 0.376152 -0.044271 0.004894 9 H 0.003816 0.361673 0.544927 -0.035917 -0.000831 -0.000128 10 H -0.011836 0.376152 -0.035917 0.573843 -0.001137 -0.000107 11 H -0.000107 -0.044271 -0.000831 -0.001137 0.562892 -0.000005 12 H -0.001146 0.004894 -0.000128 -0.000107 -0.000005 0.562956 13 C 0.000148 -0.008069 -0.008701 0.002346 -0.015392 0.001544 14 C 0.002347 -0.011524 0.001170 0.000148 0.001548 -0.015371 15 C -0.000061 -0.004757 0.008047 0.000192 -0.000384 -0.000007 16 C 0.000192 0.000688 -0.000224 -0.000061 -0.000007 -0.000383 17 O 0.000037 0.001476 -0.000095 0.000037 0.000044 0.000044 18 O -0.000001 -0.003412 0.003875 -0.000028 0.002318 0.000000 19 O -0.000028 0.000031 -0.000016 -0.000001 0.000000 0.002313 20 H 0.000006 0.001094 0.000169 -0.000043 -0.000778 -0.000042 21 H -0.000043 0.000099 -0.000022 0.000006 -0.000042 -0.000776 22 H -0.000009 -0.000152 0.000013 -0.000005 -0.000121 -0.006474 23 H -0.000005 0.004916 -0.000165 -0.000009 -0.006475 -0.000121 13 14 15 16 17 18 1 C -0.029715 -0.014694 0.000543 0.000950 -0.000017 0.000001 2 C -0.017929 0.137970 -0.000060 -0.003605 -0.001498 0.000010 3 C 0.137982 -0.017919 -0.003604 -0.000057 -0.001494 -0.000721 4 C -0.014687 -0.029722 0.000952 0.000544 -0.000017 0.000154 5 C -0.011522 -0.008078 0.000686 -0.004759 0.001478 0.000030 6 H 0.001174 -0.008721 -0.000224 0.008053 -0.000086 -0.000016 7 H 0.000148 0.002347 -0.000061 0.000192 0.000037 -0.000001 8 C -0.008069 -0.011524 -0.004757 0.000688 0.001476 -0.003412 9 H -0.008701 0.001170 0.008047 -0.000224 -0.000095 0.003875 10 H 0.002346 0.000148 0.000192 -0.000061 0.000037 -0.000028 11 H -0.015392 0.001548 -0.000384 -0.000007 0.000044 0.002318 12 H 0.001544 -0.015371 -0.000007 -0.000383 0.000044 0.000000 13 C 5.409423 0.327979 0.322355 -0.031652 -0.097879 -0.074512 14 C 0.327979 5.409350 -0.031664 0.322352 -0.097848 0.003738 15 C 0.322355 -0.031664 4.326717 -0.021163 0.208408 0.593143 16 C -0.031652 0.322352 -0.021163 4.326642 0.208316 0.000012 17 O -0.097879 -0.097848 0.208408 0.208316 8.374002 -0.064116 18 O -0.074512 0.003738 0.593143 0.000012 -0.064116 7.996630 19 O 0.003739 -0.074503 0.000009 0.593281 -0.064128 -0.000031 20 H 0.365081 -0.031177 -0.029120 0.003938 0.002659 0.000171 21 H -0.031191 0.365085 0.003940 -0.029104 0.002658 -0.000032 22 H -0.000156 0.001199 0.000006 -0.000031 0.000000 0.000000 23 H 0.001203 -0.000157 -0.000031 0.000006 0.000000 -0.000001 19 20 21 22 23 1 C 0.000154 0.000058 -0.004822 0.370776 -0.047378 2 C -0.000720 0.001154 -0.011928 -0.048822 0.005557 3 C 0.000009 -0.011921 0.001155 0.005557 -0.048832 4 C 0.000001 -0.004822 0.000058 -0.047366 0.370781 5 C -0.003410 0.000099 0.001096 0.004916 -0.000152 6 H 0.003867 -0.000023 0.000169 -0.000165 0.000013 7 H -0.000028 0.000006 -0.000043 -0.000009 -0.000005 8 C 0.000031 0.001094 0.000099 -0.000152 0.004916 9 H -0.000016 0.000169 -0.000022 0.000013 -0.000165 10 H -0.000001 -0.000043 0.000006 -0.000005 -0.000009 11 H 0.000000 -0.000778 -0.000042 -0.000121 -0.006475 12 H 0.002313 -0.000042 -0.000776 -0.006474 -0.000121 13 C 0.003739 0.365081 -0.031191 -0.000156 0.001203 14 C -0.074503 -0.031177 0.365085 0.001199 -0.000157 15 C 0.000009 -0.029120 0.003940 0.000006 -0.000031 16 C 0.593281 0.003938 -0.029104 -0.000031 0.000006 17 O -0.064128 0.002659 0.002658 0.000000 0.000000 18 O -0.000031 0.000171 -0.000032 0.000000 -0.000001 19 O 7.996413 -0.000032 0.000168 -0.000001 0.000000 20 H -0.000032 0.529753 -0.003098 0.000006 0.000659 21 H 0.000168 -0.003098 0.529760 0.000661 0.000006 22 H -0.000001 0.000006 0.000661 0.583239 -0.006990 23 H 0.000000 0.000659 0.000006 -0.006990 0.583265 Mulliken atomic charges: 1 1 C -0.097447 2 C -0.130379 3 C -0.130357 4 C -0.097407 5 C -0.306894 6 H 0.182907 7 H 0.165978 8 C -0.306875 9 H 0.182899 10 H 0.165978 11 H 0.164331 12 H 0.164276 13 C -0.231568 14 C -0.231509 15 C 0.626077 16 C 0.626071 17 O -0.471982 18 O -0.457213 19 O -0.457118 20 H 0.176208 21 H 0.176196 22 H 0.143918 23 H 0.143908 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046472 2 C 0.033897 3 C 0.033974 4 C 0.046501 5 C 0.041992 8 C 0.042002 13 C -0.055360 14 C -0.055312 15 C 0.626077 16 C 0.626071 17 O -0.471982 18 O -0.457213 19 O -0.457118 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1893.4744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4219 Y= 0.0014 Z= -1.5779 Tot= 5.6469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2636 YY= -81.9281 ZZ= -68.5649 XY= -0.0007 XZ= -1.8212 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0114 YY= -4.6759 ZZ= 8.6873 XY= -0.0007 XZ= -1.8212 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9256 YYY= 0.0156 ZZZ= 0.6483 XYY= -27.6889 XXY= -0.0023 XXZ= -10.8388 XZZ= 1.2602 YZZ= -0.0026 YYZ= -3.7436 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1247.2466 YYYY= -844.1502 ZZZZ= -405.1777 XXXY= -0.0191 XXXZ= 9.0860 YYYX= 0.0015 YYYZ= 0.0071 ZZZX= 2.8167 ZZZY= 0.0085 XXYY= -373.9171 XXZZ= -253.0824 YYZZ= -188.3320 XXYZ= -0.0058 YYXZ= 1.3942 ZZXY= -0.0007 N-N= 8.154530575135D+02 E-N=-3.058203033450D+03 KE= 6.070281148346D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\30-Oct- 2012\0\\# opt=(calcfc,modredundant,noeigen) b3lyp/6-31g(d)\\MS_EXO_TS_ FROZEN_DFT_OPT\\0,1\C,-2.3243884676,-0.836409834,-0.6917141681\C,-1.43 69251462,0.0361233945,-1.3553135122\C,-1.4326068471,0.0331203091,1.358 2122983\C,-2.322109791,-0.8379746948,0.6956016501\C,-1.2389062868,1.42 45483229,-0.7762807241\H,-0.3342164636,1.8870662533,-1.1806923387\H,-2 .0732758563,2.0389598278,-1.1382593804\C,-1.2368088639,1.4229390082,0. 7816049128\H,-0.3312086135,1.8849634588,1.1845061938\H,-2.0705423405,2 .0361205777,1.1471265712\H,-1.3120534481,-0.0531238746,2.4353917138\H, -1.3206644543,-0.0474119225,-2.4335750493\C,0.427218669,-0.9451747881, 0.707041518\C,0.4248185313,-0.9439468263,-0.7123472737\C,1.4367138697, 0.0506577479,1.1372035888\C,1.4328725725,0.052512863,-1.1443439363\O,1 .9282877596,0.6961808048,-0.0038241147\O,1.8142384444,0.3503945443,2.2 382544889\O,1.8067894905,0.3540837857,-2.2460211942\H,0.2830274059,-1. 8217381413,1.3240653416\H,0.2775391933,-1.8193793666,-1.3302540067\H,- 2.8257237202,-1.630378951,-1.2404382656\H,-2.8213380687,-1.6334690653, 1.2440556865\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6810343\RMSD= 6.012e-09\RMSF=2.554e-03\Dipole=-2.0575362,-0.8380313,0.0025525\Quadru pole=-2.6029741,6.0793841,-3.47641,-2.2959783,-0.0027603,0.0108836\PG= C01 [X(C10H10O3)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 3 hours 26 minutes 42.7 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:54:33 2012.