Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian09/gcc/A.02/l1.exe /local/Gau-63044.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian09/gcc/A.02/l1.exe PID= 63045. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2015 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %rwf=FM142.rwf %NoSave %chk=FM142.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solv ent=water) geom=(nocrowd) NoSymm ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=1,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,7=6,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110,12=1,15=1/2; 99//99; 2/9=110,12=1,15=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110,12=1,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- FM142 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.01661 -1.68797 0.03153 C -1.24166 -1.5516 1.35453 C 0.11572 -0.87782 1.06025 H -0.06937 0.18747 0.89208 H 0.7129 -0.96368 1.97229 C 0.86166 -1.46852 -0.13521 H 1.15551 -2.50493 0.05409 C -1.08107 -2.97077 1.94124 H -0.69782 -2.85605 2.95724 H -0.37845 -3.59042 1.38847 H -2.04257 -3.48456 1.9967 C -2.07673 -0.68757 2.29955 H -1.49683 -0.55972 3.21639 H -3.02173 -1.1657 2.55831 H -2.25953 0.29436 1.86279 C -1.35462 -2.08852 -1.29786 C 0.00532 -1.36503 -1.3966 H -0.18011 -0.31006 -1.62185 H 0.52542 -1.78771 -2.26023 C -1.20437 -3.62404 -1.31254 H -0.92254 -3.91135 -2.32763 H -0.43382 -3.98789 -0.63693 H -2.15055 -4.1118 -1.07156 C -2.28535 -1.6525 -2.43119 H -1.75222 -1.80664 -3.37138 H -3.19979 -2.24604 -2.45476 H -2.55615 -0.60099 -2.34154 O -3.19537 -1.45655 0.03028 H -5.29948 -0.18031 0.77165 C -5.03552 0.8018 0.34922 H -4.78144 1.44878 1.2063 O -2.70653 2.67851 -0.89589 C -1.68849 3.03452 -0.12328 O -1.38939 2.32818 0.89907 O -1.0333 4.08593 -0.43749 Na 0.37197 3.76812 1.40795 O -3.93989 0.64487 -0.50933 H -3.27029 1.65898 -0.61575 H 1.79026 -0.91264 -0.28841 H -5.89661 1.2002 -0.14544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5382 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.2013 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5437 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.544 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5287 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5279 calculate D2E/DX2 analytically ! ! R10 R(4,34) 2.515 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.5281 calculate D2E/DX2 analytically ! ! R13 R(6,39) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(15,34) 2.4129 calculate D2E/DX2 analytically ! ! R21 R(15,37) 2.928 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5436 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(16,24) 1.53 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.092 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0914 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.0904 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0895 calculate D2E/DX2 analytically ! ! R33 R(27,37) 2.6123 calculate D2E/DX2 analytically ! ! R34 R(28,29) 2.5702 calculate D2E/DX2 analytically ! ! R35 R(28,30) 2.9305 calculate D2E/DX2 analytically ! ! R36 R(28,37) 2.2938 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.1012 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.1035 calculate D2E/DX2 analytically ! ! R39 R(30,37) 1.4008 calculate D2E/DX2 analytically ! ! R40 R(30,40) 1.07 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3267 calculate D2E/DX2 analytically ! ! R42 R(32,38) 1.1982 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.2781 calculate D2E/DX2 analytically ! ! R44 R(33,35) 1.2781 calculate D2E/DX2 analytically ! ! R45 R(33,36) 2.6699 calculate D2E/DX2 analytically ! ! R46 R(34,36) 2.3313 calculate D2E/DX2 analytically ! ! R47 R(35,36) 2.3412 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 123.3135 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 118.5441 calculate D2E/DX2 analytically ! ! A3 A(16,1,28) 118.1373 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.5117 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.3088 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.841 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 112.4671 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 110.5774 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 109.9627 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.7868 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 106.6739 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 114.1855 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.2766 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7982 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.8304 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 111.2276 calculate D2E/DX2 analytically ! ! A17 A(3,6,17) 110.2483 calculate D2E/DX2 analytically ! ! A18 A(3,6,39) 109.1357 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 110.9524 calculate D2E/DX2 analytically ! ! A20 A(7,6,39) 106.1351 calculate D2E/DX2 analytically ! ! A21 A(17,6,39) 109.0228 calculate D2E/DX2 analytically ! ! A22 A(2,8,9) 107.0673 calculate D2E/DX2 analytically ! ! A23 A(2,8,10) 113.4327 calculate D2E/DX2 analytically ! ! A24 A(2,8,11) 111.1195 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.8172 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.14 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 109.0662 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 107.1586 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 111.8597 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 110.6725 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 108.1967 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.6554 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 110.1686 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 108.2046 calculate D2E/DX2 analytically ! ! A35 A(1,16,20) 108.0165 calculate D2E/DX2 analytically ! ! A36 A(1,16,24) 107.7093 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 112.3371 calculate D2E/DX2 analytically ! ! A38 A(17,16,24) 110.7931 calculate D2E/DX2 analytically ! ! A39 A(20,16,24) 109.622 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 114.1527 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 109.2737 calculate D2E/DX2 analytically ! ! A42 A(6,17,19) 111.0592 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.4004 calculate D2E/DX2 analytically ! ! A44 A(16,17,19) 106.7669 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 106.8994 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 107.2076 calculate D2E/DX2 analytically ! ! A47 A(16,20,22) 113.3331 calculate D2E/DX2 analytically ! ! A48 A(16,20,23) 110.9918 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 107.8551 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.1439 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.1216 calculate D2E/DX2 analytically ! ! A52 A(16,24,25) 107.4946 calculate D2E/DX2 analytically ! ! A53 A(16,24,26) 111.7796 calculate D2E/DX2 analytically ! ! A54 A(16,24,27) 111.426 calculate D2E/DX2 analytically ! ! A55 A(25,24,26) 108.3025 calculate D2E/DX2 analytically ! ! A56 A(25,24,27) 109.1776 calculate D2E/DX2 analytically ! ! A57 A(26,24,27) 108.5826 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 106.2682 calculate D2E/DX2 analytically ! ! A59 A(29,30,37) 108.8255 calculate D2E/DX2 analytically ! ! A60 A(29,30,40) 108.4513 calculate D2E/DX2 analytically ! ! A61 A(31,30,37) 111.201 calculate D2E/DX2 analytically ! ! A62 A(31,30,40) 109.0296 calculate D2E/DX2 analytically ! ! A63 A(37,30,40) 112.8192 calculate D2E/DX2 analytically ! ! A64 A(33,32,38) 116.9498 calculate D2E/DX2 analytically ! ! A65 A(32,33,34) 119.8086 calculate D2E/DX2 analytically ! ! A66 A(32,33,35) 118.0967 calculate D2E/DX2 analytically ! ! A67 A(34,33,35) 122.0946 calculate D2E/DX2 analytically ! ! A68 A(34,36,35) 57.2002 calculate D2E/DX2 analytically ! ! A69 A(30,37,38) 112.934 calculate D2E/DX2 analytically ! ! A70 A(32,38,37) 170.3998 calculate D2E/DX2 analytically ! ! A71 L(32,33,36,38,-1) 180.6177 calculate D2E/DX2 analytically ! ! A72 L(32,33,36,38,-2) 179.4464 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 40.3521 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,8) -81.4146 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 160.163 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -138.8068 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,8) 99.4265 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,12) -18.9959 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -40.7192 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,20) 81.129 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,24) -160.541 calculate D2E/DX2 analytically ! ! D10 D(28,1,16,17) 138.443 calculate D2E/DX2 analytically ! ! D11 D(28,1,16,20) -99.7089 calculate D2E/DX2 analytically ! ! D12 D(28,1,16,24) 18.6212 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 75.3746 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -169.6851 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) -46.9029 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -166.0713 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) -51.1311 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 71.6512 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) -42.7125 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,5) 72.2277 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,6) -164.99 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) -169.8557 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,10) 71.3339 calculate D2E/DX2 analytically ! ! D24 D(1,2,8,11) -51.9692 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,9) 70.8861 calculate D2E/DX2 analytically ! ! D26 D(3,2,8,10) -47.9242 calculate D2E/DX2 analytically ! ! D27 D(3,2,8,11) -171.2274 calculate D2E/DX2 analytically ! ! D28 D(12,2,8,9) -52.8153 calculate D2E/DX2 analytically ! ! D29 D(12,2,8,10) -171.6256 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,11) 65.0712 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,13) -177.4324 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,14) 64.1421 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,15) -59.1176 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -58.9362 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) -177.3617 calculate D2E/DX2 analytically ! ! D36 D(3,2,12,15) 59.3786 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,13) 65.8598 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,14) -52.5657 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,15) -175.8254 calculate D2E/DX2 analytically ! ! D40 D(2,3,6,7) -65.0508 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,17) 58.4655 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,39) 178.1834 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,7) 173.7789 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,17) -62.7048 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,39) 57.0131 calculate D2E/DX2 analytically ! ! D46 D(5,3,6,7) 55.4402 calculate D2E/DX2 analytically ! ! D47 D(5,3,6,17) 178.9566 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,39) -61.3256 calculate D2E/DX2 analytically ! ! D49 D(3,6,17,16) -59.0252 calculate D2E/DX2 analytically ! ! D50 D(3,6,17,18) 62.5277 calculate D2E/DX2 analytically ! ! D51 D(3,6,17,19) -179.7856 calculate D2E/DX2 analytically ! ! D52 D(7,6,17,16) 64.651 calculate D2E/DX2 analytically ! ! D53 D(7,6,17,18) -173.7962 calculate D2E/DX2 analytically ! ! D54 D(7,6,17,19) -56.1095 calculate D2E/DX2 analytically ! ! D55 D(39,6,17,16) -178.8113 calculate D2E/DX2 analytically ! ! D56 D(39,6,17,18) -57.2584 calculate D2E/DX2 analytically ! ! D57 D(39,6,17,19) 60.4283 calculate D2E/DX2 analytically ! ! D58 D(1,16,17,6) 47.7824 calculate D2E/DX2 analytically ! ! D59 D(1,16,17,18) -74.2511 calculate D2E/DX2 analytically ! ! D60 D(1,16,17,19) 170.9027 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,6) -71.3696 calculate D2E/DX2 analytically ! ! D62 D(20,16,17,18) 166.5969 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,19) 51.7506 calculate D2E/DX2 analytically ! ! D64 D(24,16,17,6) 165.6485 calculate D2E/DX2 analytically ! ! D65 D(24,16,17,18) 43.615 calculate D2E/DX2 analytically ! ! D66 D(24,16,17,19) -71.2313 calculate D2E/DX2 analytically ! ! D67 D(1,16,20,21) 168.938 calculate D2E/DX2 analytically ! ! D68 D(1,16,20,22) -72.1704 calculate D2E/DX2 analytically ! ! D69 D(1,16,20,23) 51.0334 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) -71.8 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 47.0916 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,23) 170.2955 calculate D2E/DX2 analytically ! ! D73 D(24,16,20,21) 51.8379 calculate D2E/DX2 analytically ! ! D74 D(24,16,20,22) 170.7295 calculate D2E/DX2 analytically ! ! D75 D(24,16,20,23) -66.0667 calculate D2E/DX2 analytically ! ! D76 D(1,16,24,25) 172.027 calculate D2E/DX2 analytically ! ! D77 D(1,16,24,26) -69.2541 calculate D2E/DX2 analytically ! ! D78 D(1,16,24,27) 52.4436 calculate D2E/DX2 analytically ! ! D79 D(17,16,24,25) 53.8593 calculate D2E/DX2 analytically ! ! D80 D(17,16,24,26) 172.5782 calculate D2E/DX2 analytically ! ! D81 D(17,16,24,27) -65.7241 calculate D2E/DX2 analytically ! ! D82 D(20,16,24,25) -70.6803 calculate D2E/DX2 analytically ! ! D83 D(20,16,24,26) 48.0386 calculate D2E/DX2 analytically ! ! D84 D(20,16,24,27) 169.7364 calculate D2E/DX2 analytically ! ! D85 D(29,30,37,38) -153.5892 calculate D2E/DX2 analytically ! ! D86 D(31,30,37,38) -36.865 calculate D2E/DX2 analytically ! ! D87 D(40,30,37,38) 85.9981 calculate D2E/DX2 analytically ! ! D88 D(38,32,33,34) -2.9694 calculate D2E/DX2 analytically ! ! D89 D(38,32,33,35) 176.8897 calculate D2E/DX2 analytically ! ! D90 D(33,32,38,37) -170.4958 calculate D2E/DX2 analytically ! ! D91 D(30,37,38,32) -101.9338 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 221 maximum allowed number of steps= 240. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.016611 -1.687973 0.031527 2 6 0 -1.241660 -1.551604 1.354526 3 6 0 0.115722 -0.877824 1.060248 4 1 0 -0.069373 0.187468 0.892078 5 1 0 0.712901 -0.963679 1.972292 6 6 0 0.861655 -1.468517 -0.135213 7 1 0 1.155505 -2.504932 0.054094 8 6 0 -1.081071 -2.970774 1.941237 9 1 0 -0.697817 -2.856046 2.957237 10 1 0 -0.378453 -3.590418 1.388467 11 1 0 -2.042566 -3.484558 1.996702 12 6 0 -2.076730 -0.687570 2.299550 13 1 0 -1.496832 -0.559718 3.216387 14 1 0 -3.021726 -1.165702 2.558306 15 1 0 -2.259525 0.294357 1.862785 16 6 0 -1.354624 -2.088519 -1.297857 17 6 0 0.005323 -1.365028 -1.396604 18 1 0 -0.180114 -0.310060 -1.621854 19 1 0 0.525416 -1.787706 -2.260229 20 6 0 -1.204371 -3.624037 -1.312537 21 1 0 -0.922538 -3.911353 -2.327628 22 1 0 -0.433816 -3.987893 -0.636929 23 1 0 -2.150549 -4.111801 -1.071559 24 6 0 -2.285350 -1.652495 -2.431188 25 1 0 -1.752223 -1.806643 -3.371377 26 1 0 -3.199794 -2.246039 -2.454763 27 1 0 -2.556150 -0.600994 -2.341542 28 8 0 -3.195369 -1.456545 0.030280 29 1 0 -5.299482 -0.180311 0.771647 30 6 0 -5.035516 0.801802 0.349218 31 1 0 -4.781440 1.448782 1.206301 32 8 0 -2.706534 2.678509 -0.895891 33 6 0 -1.688487 3.034516 -0.123278 34 8 0 -1.389388 2.328179 0.899068 35 8 0 -1.033297 4.085933 -0.437489 36 11 0 0.371974 3.768118 1.407945 37 8 0 -3.939891 0.644868 -0.509328 38 1 0 -3.270290 1.658978 -0.615752 39 1 0 1.790255 -0.912643 -0.288406 40 1 0 -5.896614 1.200200 -0.145442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539309 0.000000 3 C 2.502289 1.543718 0.000000 4 H 2.837175 2.147670 1.094252 0.000000 5 H 3.426574 2.132510 1.093535 1.761804 0.000000 6 C 2.891432 2.578790 1.527894 2.159728 2.172226 7 H 3.275706 2.889006 2.177378 3.074339 2.500169 8 C 2.483507 1.544041 2.566884 3.478327 2.692161 9 H 3.415171 2.136824 2.858982 3.731327 2.557596 10 H 2.853795 2.214281 2.776707 3.822873 2.903733 11 H 2.662762 2.188641 3.511441 4.312477 3.734705 12 C 2.479586 1.528714 2.525651 2.603104 2.822300 13 H 3.418547 2.124965 2.711173 2.828133 2.567855 14 H 2.769050 2.183264 3.488643 3.650174 3.785718 15 H 2.709639 2.168398 2.767647 2.398012 3.229545 16 C 1.538157 2.708537 3.031231 3.409956 4.029119 17 C 2.496411 3.026300 2.507125 2.766566 3.465719 18 H 2.829317 3.395166 2.757453 2.565083 3.760662 19 H 3.424032 4.030478 3.467175 3.767244 4.316064 20 C 2.492907 3.377809 3.861922 4.547100 4.641502 21 H 3.421407 4.385033 4.664546 5.281546 5.463767 22 H 2.870837 3.248693 3.585377 4.461426 4.155582 23 H 2.666398 3.642331 4.487671 5.164386 5.232117 24 C 2.477588 3.928244 4.307596 4.397740 5.371649 25 H 3.415222 4.760239 4.898084 4.998551 5.944933 26 H 2.809448 4.339033 5.021948 5.188722 6.045862 27 H 2.665348 4.036392 4.334479 4.154760 5.424703 28 O 1.201262 2.362127 3.515548 3.635564 4.391913 29 H 3.687555 4.322744 5.467563 5.244407 6.180935 30 C 3.926028 4.576298 5.464610 5.033357 6.228611 31 H 4.343225 4.642664 5.423709 4.888070 6.049338 32 O 4.516886 5.010398 4.943593 4.044346 5.760603 33 C 4.736405 4.839014 4.467920 3.429017 5.113085 34 O 4.156382 3.909218 3.545390 2.514982 4.050649 35 O 5.875787 5.919169 5.310588 4.230240 5.861300 36 Na 6.113002 5.559326 4.665976 3.644442 4.777512 37 O 3.071429 3.947010 4.607619 4.141746 5.513106 38 H 3.632184 4.278454 4.550760 3.832070 5.426059 39 H 3.898169 3.507136 2.150382 2.462114 2.504806 40 H 4.840175 5.611678 6.474570 6.004899 7.269998 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.215992 2.963206 0.000000 9 H 3.731010 3.462127 1.091926 0.000000 10 H 2.891701 2.304747 1.087743 1.761345 0.000000 11 H 4.128436 3.867952 1.091569 1.768051 1.774945 12 C 3.895132 4.334999 2.516495 2.652591 3.484357 13 H 4.197809 4.562767 2.758995 2.445139 3.711766 14 H 4.735756 5.051126 2.721250 2.901200 3.772885 15 H 4.103838 4.771772 3.472174 3.682634 4.342221 16 C 2.578379 2.881305 3.368224 4.373365 3.228769 17 C 1.528111 2.174126 3.860033 4.655478 3.585563 18 H 2.153464 3.067596 4.537261 5.264802 4.456694 19 H 2.175001 2.503501 4.651104 5.464394 4.168901 20 C 3.209489 2.947726 3.320994 4.367766 2.824658 21 H 3.735971 3.459607 4.374132 5.393883 3.769402 22 H 2.877016 2.280927 2.846122 3.777407 2.064771 23 H 4.115467 3.844362 3.394505 4.463020 3.076344 24 C 3.899870 4.329291 4.722949 5.744904 4.688450 25 H 4.173661 4.547125 5.479919 6.501106 5.265474 26 H 4.741331 5.032894 4.933462 5.993475 4.953558 27 H 4.159552 4.810451 5.112134 6.051092 5.252808 28 O 4.060416 4.475465 3.227213 4.094319 3.785908 29 H 6.359362 6.898232 5.191302 5.754275 6.018789 30 C 6.337637 7.024979 5.692494 6.244778 6.485358 31 H 6.492674 7.225424 5.810795 6.186542 6.694252 32 O 5.523444 6.533443 6.527314 7.036536 7.066661 33 C 5.175005 6.229385 6.379239 6.720842 6.920355 34 O 4.533413 5.527153 5.409259 5.620544 6.024225 35 O 5.876575 6.962184 7.446995 7.734842 7.917658 36 Na 5.481192 6.465136 6.914362 6.886531 7.396727 37 O 5.259392 6.016789 5.220248 5.897840 5.850052 38 H 5.204336 6.113469 5.724114 6.306291 6.319476 39 H 1.093052 1.748027 4.177526 4.527860 3.832190 40 H 7.266111 7.968702 6.703783 7.287472 7.466793 11 12 13 14 15 11 H 0.000000 12 C 2.813543 0.000000 13 H 3.215610 1.092345 0.000000 14 H 2.579001 1.090221 1.767934 0.000000 15 H 3.787506 1.090118 1.772959 1.787868 0.000000 16 C 3.643667 3.927522 4.768213 4.301257 4.060370 17 C 4.494528 4.295980 4.917792 4.984383 4.301943 18 H 5.161406 4.372308 5.020423 5.126463 4.102679 19 H 5.253123 5.364051 5.965800 6.015595 5.393526 20 C 3.416590 4.736140 5.476015 4.932506 5.152653 21 H 4.487365 5.756363 6.503797 5.984776 6.085646 22 H 3.126889 4.713195 5.265969 4.987140 5.283886 23 H 3.133579 4.805745 5.606346 4.755457 5.294948 24 C 4.798084 4.832648 5.806120 5.066978 4.714775 25 H 5.631693 5.789390 6.709596 6.097834 5.662862 26 H 4.763260 5.127728 6.156761 5.131247 5.096954 27 H 5.234412 4.666591 5.658130 4.954207 4.308829 28 O 3.051001 2.644289 3.720296 2.550619 2.701765 29 H 4.798574 3.602489 4.536612 3.057993 3.264541 30 C 5.481317 3.844013 4.753596 3.578616 3.202267 31 H 5.697720 3.615888 4.343175 3.429291 2.850215 32 O 6.840420 4.683800 5.372181 5.177720 3.673458 33 C 6.864256 4.458111 4.910052 5.158512 3.432055 34 O 5.951416 3.395369 3.704249 4.198190 2.412949 35 O 8.015999 5.600577 5.928554 6.364614 4.601189 36 Na 7.666678 5.161808 5.049066 6.097795 4.381630 37 O 5.189623 3.624439 4.615248 3.678528 2.928038 38 H 5.898151 3.928086 4.770016 4.256201 3.004494 39 H 5.150435 4.658513 4.817994 5.596693 4.741855 40 H 6.433462 4.912553 5.810102 4.601383 4.252287 16 17 18 19 20 16 C 0.000000 17 C 1.543582 0.000000 18 H 2.155775 1.094569 0.000000 19 H 2.133354 1.093161 1.757479 0.000000 20 C 1.542922 2.563893 3.482416 2.694883 0.000000 21 H 2.137721 2.865572 3.744145 2.571185 1.091966 22 H 2.211862 2.765749 3.815874 2.897594 1.087471 23 H 2.185950 3.506879 4.317253 3.738334 1.091438 24 C 1.529970 2.529859 2.624723 2.819205 2.511349 25 H 2.130029 2.680246 2.787852 2.534294 2.800337 26 H 2.183551 3.488360 3.682420 3.758338 2.680536 27 H 2.178457 2.835101 2.499628 3.303172 3.467700 28 O 2.356201 3.505539 3.624326 4.381819 3.235004 29 H 4.846237 5.851993 5.652752 6.760579 5.742213 30 C 4.961429 5.757873 5.356892 6.666238 6.084994 31 H 5.525068 6.132352 5.680157 7.117191 6.698766 32 O 4.971297 4.894392 3.980121 5.679260 6.492471 33 C 5.266554 4.883271 3.963219 5.720293 6.781227 34 O 4.933043 4.566739 3.844177 5.530655 6.352504 35 O 6.242383 5.631306 4.631997 6.344415 7.761354 36 Na 6.678525 5.860812 5.110383 6.659296 8.033047 37 O 3.844059 4.515712 4.035533 5.377921 5.133397 38 H 4.263658 4.525923 3.799808 5.384359 5.715223 39 H 3.505986 2.149125 2.454291 2.500728 4.167528 40 H 5.724807 6.555812 6.094182 7.392049 6.830265 21 22 23 24 25 21 H 0.000000 22 H 1.761582 0.000000 23 H 1.768021 1.775226 0.000000 24 C 2.640155 3.478739 2.813352 0.000000 25 H 2.491504 3.738082 3.280485 1.091761 0.000000 26 H 2.824062 3.740215 2.548575 1.090439 1.768817 27 H 3.691525 4.345238 3.755414 1.089506 1.777765 28 O 4.092869 3.805137 3.058771 2.631607 3.711672 29 H 6.533285 6.336913 5.363749 4.637938 5.691454 30 C 6.804111 6.714857 5.872405 4.617103 5.605963 31 H 7.490716 7.201164 6.559750 5.392561 6.381934 32 O 6.975586 7.047923 6.815298 4.614339 5.211078 33 C 7.327410 7.152081 7.223751 5.258400 5.830183 34 O 7.039977 6.570021 6.777616 5.266794 5.955258 35 O 8.218362 8.098507 8.297779 6.202582 6.621707 36 Na 8.637392 8.061421 8.637371 7.154255 7.644089 37 O 5.759321 5.811310 5.113096 3.421831 4.357421 38 H 6.282599 6.319271 5.896055 3.902790 4.680654 39 H 4.528789 3.811184 5.135940 4.663631 4.780491 40 H 7.458643 7.549837 6.565673 5.138457 6.051756 26 27 28 29 30 26 H 0.000000 27 H 1.770104 0.000000 28 O 2.607443 2.601174 0.000000 29 H 4.368712 4.170706 2.570154 0.000000 30 C 4.530068 3.918582 2.930528 1.101213 0.000000 31 H 5.436607 4.662691 3.512773 1.763870 1.103508 32 O 5.188888 3.587152 4.265609 4.204392 3.239828 33 C 5.966920 4.346317 4.739610 4.916837 4.051033 34 O 5.953925 4.521387 4.282580 4.647321 3.990791 35 O 6.989776 5.283160 5.967615 6.153307 5.236619 36 Na 7.990502 6.459234 6.474643 6.939768 6.257866 37 O 3.562275 2.612263 2.293780 2.042132 1.400758 38 H 4.316954 2.931863 3.182680 3.070094 2.186765 39 H 5.601039 4.817025 5.025320 7.205858 7.066614 40 H 4.947966 4.384730 3.792875 1.761656 1.070000 31 32 33 34 35 31 H 0.000000 32 O 3.199480 0.000000 33 C 3.721383 1.326684 0.000000 34 O 3.517634 2.253771 1.278109 0.000000 35 O 4.868797 2.233987 1.278077 2.236713 0.000000 36 Na 5.654879 3.996513 2.669891 2.331261 2.341243 37 O 2.073129 2.409626 3.305794 3.364845 4.504928 38 H 2.376475 1.198225 2.153308 2.506053 3.305454 39 H 7.141264 5.786754 5.263932 4.692883 5.742859 40 H 1.769920 3.595161 4.590593 4.762187 5.662561 36 37 38 39 40 36 Na 0.000000 37 O 5.658870 0.000000 38 H 4.670108 1.219881 0.000000 39 H 5.176741 5.942156 5.685904 0.000000 40 H 6.949994 2.066295 2.707259 7.973237 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4787672 0.2588650 0.2277363 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.5182363796 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01999 SCF Done: E(RB3LYP) = -1025.88018307 A.U. after 21 cycles Convg = 0.2837D-08 -V/T = 2.0040 Range of M.O.s used for correlation: 1 536 NBasis= 536 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 536 NOA= 73 NOB= 73 NVA= 463 NVB= 463 **** Warning!!: The largest alpha MO coefficient is 0.85135534D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76438371D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.38D-10 1.00D-07 XBig12= 3.03D-01 1.55D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.38D-10 1.00D-07 XBig12= 1.71D-01 1.06D-01. 117 vectors produced by pass 2 Test12= 3.38D-10 1.00D-07 XBig12= 9.10D-04 3.77D-03. 117 vectors produced by pass 3 Test12= 3.38D-10 1.00D-07 XBig12= 3.50D-06 3.21D-04. 63 vectors produced by pass 4 Test12= 3.38D-10 1.00D-07 XBig12= 7.78D-09 9.06D-06. 5 vectors produced by pass 5 Test12= 3.38D-10 1.00D-07 XBig12= 2.13D-11 3.17D-07. 1 vectors produced by pass 6 Test12= 3.38D-10 1.00D-07 XBig12= 2.15D-12 1.33D-07. Inverted reduced A of dimension 537 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. ********************************************************************** Alpha occ. eigenvalues -- -38.39458 -19.23678 -19.07461 -19.07188 -19.05054 Alpha occ. eigenvalues -- -19.04968 -14.50233 -10.27787 -10.25571 -10.25282 Alpha occ. eigenvalues -- -10.18724 -10.18680 -10.18335 -10.18211 -10.18104 Alpha occ. eigenvalues -- -10.17959 -10.17244 -10.16505 -2.15291 -1.22545 Alpha occ. eigenvalues -- -1.09069 -1.09032 -1.08947 -1.04618 -0.95951 Alpha occ. eigenvalues -- -0.92766 -0.92055 -0.90295 -0.84702 -0.78948 Alpha occ. eigenvalues -- -0.74703 -0.71471 -0.70593 -0.69918 -0.64725 Alpha occ. eigenvalues -- -0.63624 -0.62284 -0.57164 -0.53481 -0.52896 Alpha occ. eigenvalues -- -0.51703 -0.51408 -0.48471 -0.46231 -0.45432 Alpha occ. eigenvalues -- -0.44961 -0.44531 -0.43229 -0.42618 -0.42310 Alpha occ. eigenvalues -- -0.41923 -0.41672 -0.41418 -0.41076 -0.40935 Alpha occ. eigenvalues -- -0.40121 -0.39464 -0.39112 -0.38462 -0.37452 Alpha occ. eigenvalues -- -0.36890 -0.35615 -0.35211 -0.34023 -0.33676 Alpha occ. eigenvalues -- -0.32099 -0.31160 -0.27363 -0.26474 -0.24740 Alpha occ. eigenvalues -- -0.24512 -0.23800 -0.21324 Alpha virt. eigenvalues -- -0.13680 -0.01317 -0.00089 0.00071 0.00236 Alpha virt. eigenvalues -- 0.01795 0.02211 0.02275 0.02421 0.03062 Alpha virt. eigenvalues -- 0.03183 0.03418 0.03495 0.03963 0.04536 Alpha virt. eigenvalues -- 0.04927 0.05072 0.05539 0.06022 0.06532 Alpha virt. eigenvalues -- 0.06692 0.07050 0.07366 0.08063 0.08508 Alpha virt. eigenvalues -- 0.08569 0.08771 0.09373 0.09483 0.09576 Alpha virt. eigenvalues -- 0.10065 0.10156 0.10514 0.11005 0.11265 Alpha virt. eigenvalues -- 0.11651 0.11822 0.12130 0.12508 0.12652 Alpha virt. eigenvalues -- 0.13376 0.13985 0.14004 0.14393 0.14813 Alpha virt. eigenvalues -- 0.15444 0.15594 0.15718 0.15922 0.16255 Alpha virt. eigenvalues -- 0.16602 0.16825 0.17110 0.17719 0.17905 Alpha virt. eigenvalues -- 0.18009 0.18993 0.19321 0.19559 0.19881 Alpha virt. eigenvalues -- 0.20315 0.20459 0.20777 0.21077 0.21532 Alpha virt. eigenvalues -- 0.21901 0.22298 0.22603 0.22911 0.23327 Alpha virt. eigenvalues -- 0.23584 0.24298 0.24808 0.25093 0.25604 Alpha virt. eigenvalues -- 0.26024 0.26293 0.26327 0.26480 0.26908 Alpha virt. eigenvalues -- 0.27011 0.27409 0.28029 0.28359 0.29019 Alpha virt. eigenvalues -- 0.29812 0.29932 0.30250 0.30708 0.31401 Alpha virt. eigenvalues -- 0.31532 0.32187 0.32276 0.32550 0.33314 Alpha virt. eigenvalues -- 0.33474 0.34115 0.34472 0.34851 0.34949 Alpha virt. eigenvalues -- 0.35698 0.35918 0.36249 0.37410 0.38050 Alpha virt. eigenvalues -- 0.38403 0.38574 0.39584 0.40080 0.40455 Alpha virt. eigenvalues -- 0.41113 0.41892 0.42616 0.43092 0.44218 Alpha virt. eigenvalues -- 0.45617 0.45813 0.46285 0.47117 0.47562 Alpha virt. eigenvalues -- 0.48604 0.49379 0.49561 0.50159 0.50542 Alpha virt. eigenvalues -- 0.51034 0.51899 0.52419 0.52700 0.53433 Alpha virt. eigenvalues -- 0.53945 0.54204 0.55581 0.56384 0.56720 Alpha virt. eigenvalues -- 0.57394 0.58027 0.58732 0.58843 0.59326 Alpha virt. eigenvalues -- 0.59909 0.60483 0.61455 0.62104 0.62286 Alpha virt. eigenvalues -- 0.62837 0.63553 0.64090 0.64352 0.65088 Alpha virt. eigenvalues -- 0.65720 0.65954 0.66795 0.67339 0.67864 Alpha virt. eigenvalues -- 0.68404 0.68645 0.69156 0.69839 0.71263 Alpha virt. eigenvalues -- 0.71534 0.72179 0.72486 0.73744 0.74124 Alpha virt. eigenvalues -- 0.74438 0.75057 0.75453 0.75692 0.76754 Alpha virt. eigenvalues -- 0.77393 0.78281 0.78481 0.79544 0.80003 Alpha virt. eigenvalues -- 0.80515 0.81568 0.82095 0.83355 0.85619 Alpha virt. eigenvalues -- 0.86753 0.87427 0.89034 0.92828 0.93030 Alpha virt. eigenvalues -- 0.94816 0.96375 0.97308 0.98248 1.00129 Alpha virt. eigenvalues -- 1.02283 1.04729 1.06917 1.07808 1.10369 Alpha virt. eigenvalues -- 1.10914 1.12489 1.13080 1.13701 1.14396 Alpha virt. eigenvalues -- 1.16356 1.17241 1.17770 1.18613 1.19153 Alpha virt. eigenvalues -- 1.20268 1.21157 1.22097 1.23313 1.24660 Alpha virt. eigenvalues -- 1.26250 1.26606 1.28597 1.29303 1.30606 Alpha virt. eigenvalues -- 1.31394 1.32086 1.34009 1.35101 1.37564 Alpha virt. eigenvalues -- 1.38280 1.38812 1.41245 1.42858 1.43855 Alpha virt. eigenvalues -- 1.44505 1.45010 1.45409 1.46451 1.47545 Alpha virt. eigenvalues -- 1.48448 1.48823 1.49025 1.50361 1.51852 Alpha virt. eigenvalues -- 1.51945 1.53918 1.54817 1.54881 1.55921 Alpha virt. eigenvalues -- 1.56656 1.57470 1.58167 1.58966 1.59021 Alpha virt. eigenvalues -- 1.60286 1.61093 1.61978 1.63224 1.64242 Alpha virt. eigenvalues -- 1.64587 1.65747 1.66186 1.66418 1.67720 Alpha virt. eigenvalues -- 1.68530 1.68782 1.69715 1.70065 1.70478 Alpha virt. eigenvalues -- 1.71331 1.72153 1.72527 1.73152 1.73962 Alpha virt. eigenvalues -- 1.74212 1.75594 1.75941 1.77183 1.79023 Alpha virt. eigenvalues -- 1.79098 1.80037 1.80708 1.81108 1.81960 Alpha virt. eigenvalues -- 1.83345 1.84502 1.86880 1.87696 1.88427 Alpha virt. eigenvalues -- 1.88474 1.89294 1.90814 1.90953 1.91793 Alpha virt. eigenvalues -- 1.92696 1.94506 1.96536 1.99729 2.01641 Alpha virt. eigenvalues -- 2.02990 2.03215 2.05560 2.08018 2.09694 Alpha virt. eigenvalues -- 2.10991 2.11238 2.11875 2.14578 2.15245 Alpha virt. eigenvalues -- 2.16616 2.17935 2.18653 2.19485 2.21413 Alpha virt. eigenvalues -- 2.21871 2.23197 2.25279 2.26296 2.26835 Alpha virt. eigenvalues -- 2.29780 2.30741 2.31828 2.36064 2.39175 Alpha virt. eigenvalues -- 2.39779 2.40106 2.43577 2.45290 2.46491 Alpha virt. eigenvalues -- 2.47634 2.48751 2.48906 2.50358 2.51534 Alpha virt. eigenvalues -- 2.51862 2.53368 2.53790 2.54507 2.54885 Alpha virt. eigenvalues -- 2.55613 2.56367 2.57049 2.57989 2.59510 Alpha virt. eigenvalues -- 2.59853 2.60484 2.61267 2.62209 2.63879 Alpha virt. eigenvalues -- 2.64503 2.65352 2.66419 2.67542 2.68475 Alpha virt. eigenvalues -- 2.71055 2.71524 2.72168 2.74719 2.76061 Alpha virt. eigenvalues -- 2.77193 2.78699 2.80030 2.81665 2.83606 Alpha virt. eigenvalues -- 2.83682 2.85764 2.87165 2.88466 2.89035 Alpha virt. eigenvalues -- 2.89939 2.90346 2.90815 2.92144 2.93295 Alpha virt. eigenvalues -- 2.94174 2.95050 2.96138 2.96662 2.99463 Alpha virt. eigenvalues -- 3.00840 3.02015 3.02815 3.04688 3.07562 Alpha virt. eigenvalues -- 3.10927 3.11102 3.12572 3.14177 3.17593 Alpha virt. eigenvalues -- 3.20336 3.22385 3.24303 3.25420 3.26966 Alpha virt. eigenvalues -- 3.27636 3.28495 3.29483 3.31385 3.33662 Alpha virt. eigenvalues -- 3.36746 3.37669 3.39958 3.48374 3.48732 Alpha virt. eigenvalues -- 3.59372 3.66371 3.67673 3.68145 3.72717 Alpha virt. eigenvalues -- 3.76277 3.77110 3.78082 3.79180 3.80083 Alpha virt. eigenvalues -- 3.81559 3.81624 3.82888 3.83846 3.84427 Alpha virt. eigenvalues -- 3.85418 3.87226 3.88806 3.90126 3.98525 Alpha virt. eigenvalues -- 4.03681 4.12197 4.14032 4.15191 4.15483 Alpha virt. eigenvalues -- 4.18301 4.27415 4.29390 4.32426 4.34995 Alpha virt. eigenvalues -- 4.52343 4.61746 4.67074 4.71541 4.81895 Alpha virt. eigenvalues -- 5.06304 5.12103 5.12541 5.13822 5.15015 Alpha virt. eigenvalues -- 5.17417 5.20379 5.24777 5.28478 5.37811 Alpha virt. eigenvalues -- 5.57319 5.78074 5.93296 5.95607 6.08310 Alpha virt. eigenvalues -- 23.71826 23.79586 23.84693 23.89798 23.94787 Alpha virt. eigenvalues -- 23.96168 23.96355 23.97975 23.98362 24.00095 Alpha virt. eigenvalues -- 24.02012 35.46506 49.91904 49.94052 49.98341 Alpha virt. eigenvalues -- 50.02250 50.04600 96.47845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.280189 -1.953903 0.556856 0.003068 0.022806 -0.177340 2 C -1.953903 14.191173 -4.131284 -0.052997 -0.048387 1.142247 3 C 0.556856 -4.131284 10.125938 0.379081 0.395062 -1.567925 4 H 0.003068 -0.052997 0.379081 0.469189 -0.022836 0.008822 5 H 0.022806 -0.048387 0.395062 -0.022836 0.500556 -0.011708 6 C -0.177340 1.142247 -1.567925 0.008822 -0.011708 7.195715 7 H -0.009864 0.007066 -0.031840 0.004980 -0.006815 0.433165 8 C -0.076996 -0.107446 -1.071618 -0.034678 0.019125 0.042010 9 H 0.028553 -0.097949 0.000936 0.000319 0.002174 0.004738 10 H -0.022413 0.074107 -0.030480 -0.000368 -0.000823 0.030755 11 H 0.009684 -0.015177 0.034865 -0.000304 -0.000099 -0.013546 12 C 0.268198 -1.432910 0.574443 0.060478 -0.022606 -0.199857 13 H 0.040431 -0.192465 0.028612 -0.000817 0.001502 0.001308 14 H -0.039385 0.078227 0.035676 0.000126 -0.000448 -0.002923 15 H 0.032123 -0.103529 -0.008703 0.005769 -0.000192 -0.009017 16 C -1.779270 -1.505634 0.785178 -0.052540 -0.006504 0.264347 17 C 0.441020 0.177571 0.072359 0.011449 0.009014 -0.986440 18 H -0.003141 -0.022668 -0.013489 0.004608 0.000055 -0.003321 19 H 0.020153 0.001598 0.012983 -0.000074 -0.000227 -0.042877 20 C -0.067289 -0.258412 0.223152 -0.012762 -0.001953 -0.112447 21 H 0.029184 0.005939 -0.004572 0.000015 -0.000004 0.009220 22 H -0.024183 0.012966 -0.017116 -0.000172 0.000023 0.030330 23 H -0.000493 -0.042050 0.005559 0.000017 0.000006 -0.009551 24 C 0.380625 0.115839 0.004556 0.011335 -0.000077 -0.103966 25 H 0.033339 0.004526 0.000665 0.000014 0.000001 0.003878 26 H -0.037340 -0.007638 -0.006239 0.000030 -0.000001 0.001872 27 H 0.013688 -0.008679 0.003733 0.000380 0.000014 0.000452 28 O -0.182416 0.105782 -0.017630 -0.000410 -0.000693 0.050061 29 H -0.002243 0.000460 0.002101 -0.000006 0.000003 0.000493 30 C -0.031207 0.013592 0.006073 0.000150 -0.000099 -0.004126 31 H 0.005088 -0.008525 0.001667 -0.000071 -0.000001 -0.000971 32 O -0.003974 0.028147 0.002039 -0.000734 -0.000064 -0.008179 33 C 0.022482 0.008965 -0.081453 0.007774 0.000695 0.051903 34 O 0.007142 -0.109410 0.106018 -0.014137 0.000202 -0.058344 35 O 0.003267 -0.007668 -0.004872 0.001383 0.000020 0.005676 36 Na 0.000554 0.011322 -0.004021 -0.001042 -0.000226 -0.002724 37 O 0.153413 -0.152017 0.027704 0.000512 -0.000084 -0.005430 38 H -0.001190 0.018017 -0.009738 0.000164 0.000012 0.002970 39 H -0.002177 0.025944 -0.077593 -0.006972 -0.004348 0.465310 40 H -0.000733 0.000176 -0.000216 0.000004 0.000000 0.000070 7 8 9 10 11 12 1 N -0.009864 -0.076996 0.028553 -0.022413 0.009684 0.268198 2 C 0.007066 -0.107446 -0.097949 0.074107 -0.015177 -1.432910 3 C -0.031840 -1.071618 0.000936 -0.030480 0.034865 0.574443 4 H 0.004980 -0.034678 0.000319 -0.000368 -0.000304 0.060478 5 H -0.006815 0.019125 0.002174 -0.000823 -0.000099 -0.022606 6 C 0.433165 0.042010 0.004738 0.030755 -0.013546 -0.199857 7 H 0.505105 -0.014606 0.000557 -0.002574 -0.000016 0.007672 8 C -0.014606 7.232166 0.468317 0.334887 0.360887 -0.439231 9 H 0.000557 0.468317 0.483669 -0.022322 -0.020967 -0.040876 10 H -0.002574 0.334887 -0.022322 0.511088 -0.025997 -0.004794 11 H -0.000016 0.360887 -0.020967 -0.025997 0.488336 0.014089 12 C 0.007672 -0.439231 -0.040876 -0.004794 0.014089 6.342281 13 H -0.000012 -0.021913 0.002057 -0.000009 -0.000144 0.497306 14 H 0.000032 -0.016150 -0.000634 0.000188 0.003263 0.313879 15 H 0.000079 0.000829 0.000430 -0.000338 -0.000007 0.461316 16 C 0.015660 -0.201315 0.007471 0.007526 -0.034900 0.173460 17 C -0.027044 0.035959 -0.003629 -0.013546 0.005428 0.080534 18 H 0.004682 -0.010018 0.000014 -0.000144 0.000010 0.007373 19 H -0.006262 0.001388 -0.000005 0.000020 0.000003 -0.000657 20 C -0.027584 0.077491 0.003995 -0.001870 0.013712 -0.050643 21 H 0.000462 0.003966 -0.000029 0.000254 -0.000048 0.000427 22 H -0.001762 0.002959 0.000231 0.001458 -0.000016 -0.005194 23 H 0.000016 0.016131 -0.000050 -0.000128 0.000423 0.001074 24 C 0.010358 -0.056552 0.000686 -0.005325 0.001521 0.014720 25 H -0.000031 -0.001816 0.000000 -0.000004 0.000002 -0.000042 26 H 0.000024 0.005195 -0.000001 -0.000009 0.000015 0.000318 27 H 0.000040 -0.002483 -0.000002 -0.000019 -0.000002 0.001051 28 O 0.000127 -0.039762 -0.002210 0.004668 -0.004101 0.024628 29 H 0.000000 -0.005436 -0.000007 -0.000002 -0.000041 0.004922 30 C 0.000031 -0.004386 -0.000067 -0.000052 0.000052 -0.000068 31 H 0.000000 0.000500 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-0.001816 0.005195 -0.002483 -0.039762 -0.005436 -0.004386 9 H 0.000000 -0.000001 -0.000002 -0.002210 -0.000007 -0.000067 10 H -0.000004 -0.000009 -0.000019 0.004668 -0.000002 -0.000052 11 H 0.000002 0.000015 -0.000002 -0.004101 -0.000041 0.000052 12 C -0.000042 0.000318 0.001051 0.024628 0.004922 -0.000068 13 H -0.000001 0.000001 0.000012 0.000843 0.000045 0.000336 14 H 0.000001 0.000017 0.000018 0.002638 -0.000109 -0.001215 15 H 0.000009 0.000011 0.000103 -0.011954 -0.000672 -0.001174 16 C -0.177617 0.068781 -0.030369 0.112029 0.006786 0.013281 17 C 0.017405 0.017212 -0.039028 -0.050780 -0.001532 -0.004693 18 H -0.000587 -0.000045 0.005461 0.001205 0.000002 0.000091 19 H 0.001580 -0.000346 0.000144 -0.000446 0.000000 0.000011 20 C -0.018362 -0.011853 0.000384 -0.022920 -0.000301 0.001871 21 H 0.001706 -0.001144 0.000267 -0.002352 -0.000001 -0.000025 22 H 0.000009 0.000202 -0.000398 0.004605 0.000000 0.000006 23 H -0.000164 0.002666 0.000003 -0.000917 0.000014 -0.000023 24 C 0.501376 0.341950 0.428710 -0.014754 -0.001555 -0.003022 25 H 0.503603 -0.026215 -0.021811 0.001609 -0.000002 -0.000004 26 H -0.026215 0.500140 -0.024130 0.000330 -0.000041 -0.000513 27 H -0.021811 -0.024130 0.482594 -0.004680 0.000371 0.000759 28 O 0.001609 0.000330 -0.004680 7.746322 0.000981 0.024546 29 H -0.000002 -0.000041 0.000371 0.000981 0.618750 0.417099 30 C -0.000004 -0.000513 0.000759 0.024546 0.417099 4.993100 31 H 0.000001 -0.000002 -0.000061 -0.000212 -0.048761 0.439333 32 O -0.000034 -0.000017 -0.001747 -0.001360 -0.003399 0.025020 33 C 0.000254 -0.000075 0.001933 -0.008184 0.001348 -0.022202 34 O -0.000011 -0.000004 -0.000655 -0.002234 0.000172 -0.006420 35 O 0.000003 0.000002 0.000149 -0.000513 -0.000040 0.000859 36 Na 0.000022 0.000053 -0.000055 -0.000178 0.000001 -0.001593 37 O 0.000334 0.000449 -0.012584 -0.108719 -0.071593 0.013240 38 H 0.000008 0.000031 0.002623 0.003746 0.004624 0.007686 39 H -0.000032 0.000008 -0.000015 -0.000122 0.000000 -0.000026 40 H 0.000000 0.000020 -0.000189 -0.001085 -0.043573 0.396397 31 32 33 34 35 36 1 N 0.005088 -0.003974 0.022482 0.007142 0.003267 0.000554 2 C -0.008525 0.028147 0.008965 -0.109410 -0.007668 0.011322 3 C 0.001667 0.002039 -0.081453 0.106018 -0.004872 -0.004021 4 H -0.000071 -0.000734 0.007774 -0.014137 0.001383 -0.001042 5 H -0.000001 -0.000064 0.000695 0.000202 0.000020 -0.000226 6 C -0.000971 -0.008179 0.051903 -0.058344 0.005676 -0.002724 7 H 0.000000 0.000012 -0.000165 -0.000094 0.000001 0.000188 8 C 0.000500 0.000482 -0.001443 0.002688 -0.000346 0.001575 9 H 0.000000 0.000002 -0.000020 -0.000008 0.000000 0.000017 10 H 0.000000 0.000000 0.000002 0.000015 0.000000 -0.000057 11 H 0.000002 0.000004 -0.000078 0.000024 0.000000 0.000091 12 C 0.003076 -0.012973 0.017629 0.034283 0.003880 -0.009369 13 H -0.000141 0.000019 0.000520 -0.000510 -0.000009 0.000020 14 H -0.000109 0.000115 -0.000518 0.000721 0.000011 0.000111 15 H 0.000267 -0.000624 0.000098 -0.008415 -0.000023 0.000665 16 C 0.002828 0.017071 -0.006332 0.032301 -0.007452 -0.005040 17 C 0.001229 -0.007989 -0.025780 0.028916 -0.001668 0.002110 18 H -0.000015 -0.001106 0.003413 -0.003790 0.000895 -0.000030 19 H 0.000000 -0.000014 0.000259 -0.000069 0.000003 -0.000039 20 C 0.000144 0.003306 -0.006568 0.003504 -0.000494 0.000049 21 H 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000023 22 H 0.000000 -0.000001 0.000019 0.000004 0.000000 -0.000024 23 H -0.000001 0.000000 0.000002 0.000000 0.000000 0.000003 24 C -0.002999 -0.006615 0.003910 -0.009047 0.001823 -0.000372 25 H 0.000001 -0.000034 0.000254 -0.000011 0.000003 0.000022 26 H -0.000002 -0.000017 -0.000075 -0.000004 0.000002 0.000053 27 H -0.000061 -0.001747 0.001933 -0.000655 0.000149 -0.000055 28 O -0.000212 -0.001360 -0.008184 -0.002234 -0.000513 -0.000178 29 H -0.048761 -0.003399 0.001348 0.000172 -0.000040 0.000001 30 C 0.439333 0.025020 -0.022202 -0.006420 0.000859 -0.001593 31 H 0.628807 0.005561 -0.003875 0.000940 0.000326 -0.000248 32 O 0.005561 8.593423 0.250598 -0.152934 -0.121954 0.015796 33 C -0.003875 0.250598 4.956906 0.264848 0.307738 -0.076911 34 O 0.000940 -0.152934 0.264848 8.573106 -0.158530 0.069230 35 O 0.000326 -0.121954 0.307738 -0.158530 8.552231 0.033284 36 Na -0.000248 0.015796 -0.076911 0.069230 0.033284 10.122041 37 O -0.085643 -0.078076 0.036080 0.021112 -0.000208 0.001993 38 H 0.003150 0.105525 -0.020490 0.001465 -0.000173 -0.000687 39 H 0.000000 0.000038 0.000131 0.000105 0.000015 -0.000252 40 H -0.048430 0.001372 0.001285 -0.000305 0.000016 0.000082 37 38 39 40 1 N 0.153413 -0.001190 -0.002177 -0.000733 2 C -0.152017 0.018017 0.025944 0.000176 3 C 0.027704 -0.009738 -0.077593 -0.000216 4 H 0.000512 0.000164 -0.006972 0.000004 5 H -0.000084 0.000012 -0.004348 0.000000 6 C -0.005430 0.002970 0.465310 0.000070 7 H 0.000049 0.000000 -0.029896 0.000000 8 C 0.018316 0.001582 0.000076 0.000572 9 H 0.000045 0.000000 -0.000057 0.000000 10 H 0.000064 0.000001 -0.000133 0.000000 11 H 0.000193 -0.000003 0.000027 0.000001 12 C 0.030763 -0.007008 -0.002209 0.000027 13 H 0.001080 -0.000068 -0.000019 0.000003 14 H 0.001488 0.000136 0.000011 0.000096 15 H 0.006207 -0.000177 -0.000033 0.000235 16 C -0.062354 -0.006209 0.023158 -0.003419 17 C 0.010442 -0.001592 -0.068191 -0.000150 18 H -0.000555 0.000173 -0.006280 0.000002 19 H -0.000115 0.000015 -0.003794 0.000000 20 C 0.006896 -0.000015 0.004451 0.000197 21 H 0.000032 0.000000 -0.000062 0.000000 22 H 0.000043 0.000000 -0.000162 0.000000 23 H 0.000032 0.000000 0.000020 0.000000 24 C 0.026086 0.002919 -0.003291 0.002566 25 H 0.000334 0.000008 -0.000032 0.000000 26 H 0.000449 0.000031 0.000008 0.000020 27 H -0.012584 0.002623 -0.000015 -0.000189 28 O -0.108719 0.003746 -0.000122 -0.001085 29 H -0.071593 0.004624 0.000000 -0.043573 30 C 0.013240 0.007686 -0.000026 0.396397 31 H -0.085643 0.003150 0.000000 -0.048430 32 O -0.078076 0.105525 0.000038 0.001372 33 C 0.036080 -0.020490 0.000131 0.001285 34 O 0.021112 0.001465 0.000105 -0.000305 35 O -0.000208 -0.000173 0.000015 0.000016 36 Na 0.001993 -0.000687 -0.000252 0.000082 37 O 8.762998 0.126932 0.000002 -0.041523 38 H 0.126932 0.246970 -0.000002 -0.008734 39 H 0.000002 -0.000002 0.503286 0.000000 40 H -0.041523 -0.008734 0.000000 0.620879 Mulliken atomic charges: 1 1 N 0.063693 2 C 0.235085 3 C -0.306468 4 H 0.231252 5 H 0.176925 6 C -0.424649 7 H 0.168261 8 C -0.520905 9 H 0.184621 10 H 0.166371 11 H 0.182813 12 C -0.709389 13 H 0.169803 14 H 0.173288 15 H 0.238986 16 C -0.054268 17 C -0.238495 18 H 0.189413 19 H 0.185006 20 C -0.508309 21 H 0.185051 22 H 0.163113 23 H 0.183439 24 C -0.531382 25 H 0.176387 26 H 0.176286 27 H 0.204018 28 O 0.394515 29 H 0.121138 30 C -0.272619 31 H 0.107145 32 O -0.646734 33 C 0.315307 34 O -0.621880 35 O -0.607633 36 Na 0.843641 37 O -0.627605 38 H 0.527341 39 H 0.183080 40 H 0.124358 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.063693 2 C 0.235085 3 C 0.101709 6 C -0.073308 8 C 0.012900 12 C -0.127311 16 C -0.054268 17 C 0.135924 20 C 0.023294 24 C 0.025309 28 O 0.394515 30 C 0.080022 32 O -0.119393 33 C 0.315307 34 O -0.621880 35 O -0.607633 36 Na 0.843641 37 O -0.627605 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.740919 2 C -0.179923 3 C -0.231015 4 H 0.184272 5 H 0.461071 6 C -0.949005 7 H 0.548438 8 C -1.335249 9 H 0.510215 10 H 0.333616 11 H 0.697730 12 C -1.343214 13 H 0.434504 14 H 0.705633 15 H 0.178174 16 C -0.150106 17 C -0.468351 18 H 0.159170 19 H 0.561794 20 C -1.384912 21 H 0.629896 22 H 0.266100 23 H 0.692384 24 C -1.448208 25 H 0.512576 26 H 0.755446 27 H 0.166748 28 O 0.782365 29 H 0.325497 30 C -1.558563 31 H 0.180722 32 O -0.416136 33 C 0.147585 34 O -0.860565 35 O -0.425726 36 Na 0.914571 37 O -0.088485 38 H 0.270293 39 H 0.329156 40 H 0.832422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.740919 2 C -0.179923 3 C 0.414328 4 H 0.000000 5 H 0.000000 6 C -0.071410 7 H 0.000000 8 C 0.206311 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.024904 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.150106 17 C 0.252613 18 H 0.000000 19 H 0.000000 20 C 0.203468 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.013439 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.782365 29 H 0.000000 30 C -0.219921 31 H 0.000000 32 O -0.145843 33 C 0.147585 34 O -0.860565 35 O -0.425726 36 Na 0.914571 37 O -0.088485 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 6729.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9982 Y= -10.9870 Z= 8.2619 Tot= 18.9189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.8549 YY= -106.5363 ZZ= -99.2594 XY= 43.1995 XZ= -6.3556 YZ= 32.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6380 YY= 8.6805 ZZ= 15.9575 XY= 43.1995 XZ= -6.3556 YZ= 32.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 655.5116 YYY= -19.8801 ZZZ= 8.7585 XYY= 288.4870 XXY= -37.3244 XXZ= 33.8147 XZZ= 198.3287 YZZ= 18.0071 YYZ= 114.7823 XYZ= -9.7882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3877.0820 YYYY= -3689.1344 ZZZZ= -1227.1295 XXXY= 197.4572 XXXZ= -160.0420 YYYX= 560.4215 YYYZ= 440.6440 ZZZX= -34.3855 ZZZY= 0.2836 XXYY= -1306.3884 XXZZ= -846.2261 YYZZ= -697.4067 XXYZ= 37.2543 YYXZ= -31.7132 ZZXY= 93.8141 N-N= 1.566518236380D+03 E-N=-5.545640976468D+03 KE= 1.021767740505D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 287.106 -51.750 338.237 13.571 -21.469 233.922 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000093651 0.000045586 0.000015235 2 6 0.000009811 0.000013208 -0.000048953 3 6 0.000003973 0.000006323 0.000000791 4 1 -0.000004722 -0.000003451 -0.000005096 5 1 0.000004262 0.000001504 -0.000003692 6 6 -0.000002441 -0.000000603 -0.000001699 7 1 0.000001811 0.000000954 -0.000003785 8 6 0.000000617 0.000006552 0.000017336 9 1 0.000004838 -0.000001300 -0.000001248 10 1 0.000002568 0.000004500 -0.000001665 11 1 0.000004054 0.000000802 0.000000552 12 6 -0.000032883 -0.000027654 0.000000074 13 1 -0.000009493 0.000009374 -0.000002543 14 1 0.000005148 -0.000003000 0.000012264 15 1 0.000011246 0.000031147 -0.000016950 16 6 -0.000029101 -0.000017307 0.000019416 17 6 -0.000002715 0.000004033 0.000004492 18 1 -0.000005804 -0.000001470 0.000000146 19 1 -0.000004594 -0.000002529 -0.000001992 20 6 0.000001654 -0.000004710 -0.000016070 21 1 0.000000024 -0.000002836 0.000001357 22 1 0.000000521 0.000001669 -0.000002212 23 1 0.000001274 -0.000001011 0.000002785 24 6 -0.000001882 -0.000007252 0.000006190 25 1 -0.000004294 -0.000001768 -0.000000970 26 1 -0.000005490 -0.000000618 0.000004020 27 1 -0.000024682 0.000014361 0.000021752 28 8 -0.000285532 0.000276246 -0.000021205 29 1 -0.003324993 0.000940374 -0.000703913 30 6 0.022753454 -0.009931274 0.014317826 31 1 -0.003077044 0.000886362 -0.000484051 32 8 -0.000380734 0.000010250 -0.000094870 33 6 0.000078033 0.000036679 0.000138214 34 8 -0.000085234 -0.000004518 -0.000054031 35 8 -0.000090915 -0.000079423 -0.000037761 36 11 0.000015023 0.000007040 0.000003254 37 8 0.000606967 0.000974046 -0.003607273 38 1 -0.000188498 -0.000451082 -0.000000923 39 1 0.000000965 0.000000322 -0.000003984 40 1 -0.016038845 0.007270474 -0.009450817 ------------------------------------------------------------------- Cartesian Forces: Max 0.022753454 RMS 0.003238635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019985465 RMS 0.001477950 Search for a saddle point. Step number 1 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02184 0.00098 0.00103 0.00169 0.00203 Eigenvalues --- 0.00213 0.00226 0.00276 0.00337 0.00403 Eigenvalues --- 0.00434 0.00534 0.00559 0.00612 0.00805 Eigenvalues --- 0.01040 0.01485 0.01505 0.01561 0.01844 Eigenvalues --- 0.02193 0.02337 0.03015 0.03328 0.03634 Eigenvalues --- 0.03801 0.03911 0.03970 0.04001 0.04252 Eigenvalues --- 0.04324 0.04448 0.04476 0.04554 0.04647 Eigenvalues --- 0.04690 0.04731 0.04915 0.05564 0.05828 Eigenvalues --- 0.06418 0.06643 0.07049 0.07164 0.07391 Eigenvalues --- 0.07598 0.08220 0.08420 0.08609 0.08646 Eigenvalues --- 0.09579 0.09738 0.09983 0.10461 0.11797 Eigenvalues --- 0.12003 0.12538 0.12643 0.13617 0.13998 Eigenvalues --- 0.14075 0.14322 0.14626 0.14939 0.15194 Eigenvalues --- 0.15286 0.15376 0.15665 0.16652 0.16900 Eigenvalues --- 0.17066 0.17472 0.18375 0.18518 0.21292 Eigenvalues --- 0.22760 0.23462 0.25033 0.26060 0.26124 Eigenvalues --- 0.26317 0.26685 0.26973 0.28574 0.30159 Eigenvalues --- 0.30311 0.30465 0.30826 0.31752 0.32825 Eigenvalues --- 0.32920 0.33078 0.33579 0.33625 0.33661 Eigenvalues --- 0.33698 0.33791 0.33873 0.33930 0.33974 Eigenvalues --- 0.34130 0.34195 0.34365 0.34729 0.34877 Eigenvalues --- 0.35524 0.35899 0.36986 0.39266 0.40009 Eigenvalues --- 0.40766 0.46793 0.63591 0.765121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 A69 1 0.68914 -0.65332 -0.19447 -0.11423 0.07552 R41 A64 R21 A67 A66 1 0.07530 -0.07380 -0.06173 0.05944 -0.04893 RFO step: Lambda0=1.165338211D-07 Lambda=-1.77215085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03001616 RMS(Int)= 0.00179583 Iteration 2 RMS(Cart)= 0.00223195 RMS(Int)= 0.00040131 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00040128 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00040128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90887 0.00019 0.00000 -0.00010 0.00033 2.90920 R2 2.90669 0.00007 0.00000 0.00020 0.00043 2.90712 R3 2.27006 0.00013 0.00000 0.00025 0.00050 2.27056 R4 2.91720 -0.00001 0.00000 0.00022 0.00020 2.91740 R5 2.91781 0.00000 0.00000 -0.00007 -0.00007 2.91774 R6 2.88885 0.00005 0.00000 -0.00008 -0.00003 2.88882 R7 2.06784 0.00008 0.00000 0.00009 0.00023 2.06807 R8 2.06648 0.00000 0.00000 -0.00001 -0.00001 2.06648 R9 2.88730 -0.00001 0.00000 -0.00009 -0.00014 2.88716 R10 4.75263 0.00009 0.00000 0.01386 0.01402 4.76664 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88771 -0.00004 0.00000 -0.00012 -0.00020 2.88751 R13 2.06557 0.00000 0.00000 0.00001 0.00001 2.06558 R14 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06343 R15 2.05554 0.00000 0.00000 -0.00003 -0.00003 2.05550 R16 2.06277 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06423 -0.00001 0.00000 0.00001 0.00001 2.06424 R18 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 R19 2.06003 -0.00008 0.00000 0.00007 -0.00005 2.05997 R20 4.55981 0.00002 0.00000 -0.00504 -0.00493 4.55488 R21 5.53319 -0.00023 0.00000 0.00433 0.00394 5.53713 R22 2.91695 -0.00001 0.00000 0.00008 0.00008 2.91703 R23 2.91570 0.00001 0.00000 -0.00007 -0.00007 2.91563 R24 2.89122 0.00001 0.00000 -0.00007 -0.00006 2.89117 R25 2.06844 0.00000 0.00000 0.00003 0.00003 2.06846 R26 2.06578 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R28 2.05502 0.00000 0.00000 -0.00003 -0.00003 2.05499 R29 2.06252 0.00000 0.00000 0.00001 0.00001 2.06253 R30 2.06313 0.00000 0.00000 0.00001 0.00001 2.06313 R31 2.06063 0.00000 0.00000 0.00005 0.00005 2.06068 R32 2.05887 -0.00005 0.00000 -0.00007 -0.00018 2.05868 R33 4.93646 -0.00012 0.00000 -0.02214 -0.02232 4.91414 R34 4.85689 0.00106 0.00000 0.04068 0.04274 4.89962 R35 5.53790 -0.00200 0.00000 -0.04739 -0.05040 5.48749 R36 4.33462 0.00075 0.00000 -0.01155 -0.01019 4.32443 R37 2.08099 -0.00017 0.00000 -0.00266 -0.00248 2.07851 R38 2.08533 -0.00056 0.00000 -0.00286 -0.00286 2.08246 R39 2.64705 0.00227 0.00000 -0.00387 -0.00371 2.64334 R40 2.02201 0.01999 0.00000 0.05658 0.05658 2.07859 R41 2.50707 -0.00002 0.00000 0.00017 0.00017 2.50724 R42 2.26432 -0.00029 0.00000 0.00137 0.00119 2.26551 R43 2.41528 0.00001 0.00000 0.00010 0.00026 2.41553 R44 2.41522 -0.00010 0.00000 -0.00029 -0.00030 2.41491 R45 5.04536 -0.00005 0.00000 0.00051 0.00048 5.04584 R46 4.40544 0.00005 0.00000 0.00102 0.00106 4.40651 R47 4.42431 0.00003 0.00000 0.00053 0.00054 4.42485 R48 2.30524 -0.00080 0.00000 -0.00398 -0.00414 2.30110 A1 2.15223 -0.00005 0.00000 -0.00022 -0.00039 2.15184 A2 2.06898 0.00016 0.00000 0.00018 0.00047 2.06946 A3 2.06188 -0.00012 0.00000 0.00000 -0.00012 2.06176 A4 1.89389 -0.00002 0.00000 -0.00069 -0.00070 1.89319 A5 1.87289 -0.00008 0.00000 0.00075 0.00058 1.87347 A6 1.88218 0.00017 0.00000 0.00053 0.00085 1.88303 A7 1.96292 0.00009 0.00000 0.00005 0.00021 1.96313 A8 1.92994 -0.00009 0.00000 -0.00031 -0.00054 1.92940 A9 1.91921 -0.00006 0.00000 -0.00027 -0.00033 1.91888 A10 1.88124 -0.00004 0.00000 -0.00009 -0.00016 1.88107 A11 1.86181 0.00002 0.00000 0.00007 0.00010 1.86191 A12 1.99291 -0.00001 0.00000 -0.00013 -0.00014 1.99278 A13 1.87233 0.00000 0.00000 -0.00009 -0.00009 1.87224 A14 1.91634 0.00006 0.00000 0.00028 0.00039 1.91673 A15 1.93436 -0.00004 0.00000 -0.00004 -0.00012 1.93424 A16 1.94129 -0.00003 0.00000 -0.00011 -0.00018 1.94111 A17 1.92420 0.00007 0.00000 0.00005 0.00020 1.92440 A18 1.90478 -0.00001 0.00000 0.00007 0.00005 1.90483 A19 1.93648 -0.00003 0.00000 0.00009 0.00002 1.93650 A20 1.85241 0.00001 0.00000 -0.00004 -0.00001 1.85239 A21 1.90281 -0.00001 0.00000 -0.00006 -0.00009 1.90272 A22 1.86868 0.00001 0.00000 0.00010 0.00010 1.86878 A23 1.97977 0.00000 0.00000 0.00008 0.00008 1.97985 A24 1.93940 0.00000 0.00000 0.00001 0.00001 1.93942 A25 1.88176 0.00000 0.00000 -0.00006 -0.00006 1.88170 A26 1.88740 0.00000 0.00000 -0.00004 -0.00004 1.88736 A27 1.90356 0.00000 0.00000 -0.00009 -0.00009 1.90347 A28 1.87027 -0.00002 0.00000 -0.00026 -0.00033 1.86994 A29 1.95232 0.00001 0.00000 0.00015 0.00017 1.95248 A30 1.93160 0.00009 0.00000 0.00054 0.00070 1.93230 A31 1.88839 -0.00001 0.00000 -0.00047 -0.00047 1.88792 A32 1.89639 -0.00009 0.00000 -0.00057 -0.00072 1.89567 A33 1.92281 0.00002 0.00000 0.00054 0.00057 1.92338 A34 1.88853 -0.00001 0.00000 -0.00034 -0.00032 1.88820 A35 1.88524 -0.00002 0.00000 0.00040 0.00033 1.88557 A36 1.87988 0.00006 0.00000 0.00022 0.00034 1.88022 A37 1.96065 0.00004 0.00000 0.00016 0.00022 1.96087 A38 1.93370 -0.00003 0.00000 -0.00027 -0.00035 1.93335 A39 1.91327 -0.00004 0.00000 -0.00014 -0.00019 1.91308 A40 1.99234 0.00001 0.00000 0.00011 0.00012 1.99246 A41 1.90719 0.00002 0.00000 -0.00008 -0.00003 1.90715 A42 1.93835 -0.00002 0.00000 0.00008 0.00003 1.93838 A43 1.89194 -0.00001 0.00000 -0.00016 -0.00019 1.89176 A44 1.86343 0.00000 0.00000 0.00002 0.00004 1.86348 A45 1.86575 0.00000 0.00000 0.00002 0.00002 1.86576 A46 1.87112 0.00001 0.00000 0.00006 0.00006 1.87118 A47 1.97804 0.00000 0.00000 0.00014 0.00014 1.97817 A48 1.93717 0.00000 0.00000 0.00004 0.00004 1.93721 A49 1.88243 0.00000 0.00000 -0.00008 -0.00008 1.88235 A50 1.88747 0.00000 0.00000 -0.00010 -0.00010 1.88736 A51 1.90453 0.00000 0.00000 -0.00006 -0.00006 1.90447 A52 1.87614 -0.00001 0.00000 -0.00005 -0.00008 1.87605 A53 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A54 1.94475 0.00005 0.00000 -0.00001 0.00008 1.94483 A55 1.89023 0.00000 0.00000 -0.00005 -0.00005 1.89018 A56 1.90551 -0.00003 0.00000 0.00014 0.00007 1.90558 A57 1.89512 0.00000 0.00000 -0.00002 -0.00002 1.89510 A58 1.85473 0.00035 0.00000 0.01903 0.01883 1.87356 A59 1.89936 0.00213 0.00000 0.02367 0.02016 1.91952 A60 1.89283 -0.00205 0.00000 -0.02917 -0.02800 1.86483 A61 1.94082 0.00435 0.00000 0.02838 0.02839 1.96922 A62 1.90293 -0.00210 0.00000 -0.02444 -0.02423 1.87869 A63 1.96907 -0.00264 0.00000 -0.01651 -0.01580 1.95326 A64 2.04116 -0.00045 0.00000 -0.00447 -0.00520 2.03596 A65 2.09105 -0.00006 0.00000 -0.00057 -0.00067 2.09038 A66 2.06118 -0.00001 0.00000 0.00029 0.00036 2.06153 A67 2.13095 0.00007 0.00000 0.00028 0.00032 2.13127 A68 0.99833 -0.00001 0.00000 -0.00015 -0.00011 0.99822 A69 1.97107 -0.00051 0.00000 -0.00985 -0.00936 1.96171 A70 2.97404 -0.00006 0.00000 -0.00401 -0.00312 2.97091 A71 3.15237 -0.00002 0.00000 -0.00015 -0.00022 3.15215 A72 3.13193 -0.00001 0.00000 0.00676 0.00677 3.13870 D1 0.70428 0.00006 0.00000 0.00239 0.00247 0.70675 D2 -1.42095 0.00001 0.00000 0.00229 0.00229 -1.41866 D3 2.79537 0.00003 0.00000 0.00192 0.00192 2.79730 D4 -2.42264 0.00000 0.00000 0.00536 0.00537 -2.41727 D5 1.73532 -0.00005 0.00000 0.00526 0.00518 1.74050 D6 -0.33154 -0.00002 0.00000 0.00489 0.00482 -0.32673 D7 -0.71068 -0.00005 0.00000 -0.00172 -0.00181 -0.71249 D8 1.41597 -0.00003 0.00000 -0.00149 -0.00154 1.41443 D9 -2.80197 -0.00005 0.00000 -0.00133 -0.00140 -2.80337 D10 2.41629 0.00000 0.00000 -0.00468 -0.00468 2.41160 D11 -1.74025 0.00003 0.00000 -0.00445 -0.00441 -1.74466 D12 0.32500 0.00001 0.00000 -0.00429 -0.00427 0.32073 D13 1.31554 0.00005 0.00000 -0.00133 -0.00123 1.31430 D14 -2.96156 0.00005 0.00000 -0.00145 -0.00136 -2.96293 D15 -0.81861 0.00001 0.00000 -0.00153 -0.00153 -0.82014 D16 -2.89849 0.00000 0.00000 -0.00083 -0.00085 -2.89934 D17 -0.89241 -0.00001 0.00000 -0.00095 -0.00098 -0.89339 D18 1.25055 -0.00005 0.00000 -0.00103 -0.00114 1.24941 D19 -0.74547 -0.00009 0.00000 -0.00138 -0.00153 -0.74700 D20 1.26061 -0.00009 0.00000 -0.00149 -0.00166 1.25895 D21 -2.87962 -0.00013 0.00000 -0.00158 -0.00182 -2.88144 D22 -2.96454 -0.00005 0.00000 -0.00011 -0.00020 -2.96474 D23 1.24501 -0.00005 0.00000 -0.00014 -0.00023 1.24478 D24 -0.90703 -0.00005 0.00000 -0.00009 -0.00018 -0.90721 D25 1.23720 -0.00003 0.00000 0.00023 0.00017 1.23736 D26 -0.83644 -0.00003 0.00000 0.00020 0.00013 -0.83630 D27 -2.98848 -0.00003 0.00000 0.00025 0.00019 -2.98830 D28 -0.92180 0.00007 0.00000 0.00080 0.00096 -0.92084 D29 -2.99543 0.00007 0.00000 0.00077 0.00092 -2.99451 D30 1.13571 0.00007 0.00000 0.00082 0.00098 1.13668 D31 -3.09678 -0.00004 0.00000 0.00003 -0.00005 -3.09683 D32 1.11949 -0.00002 0.00000 0.00068 0.00064 1.12013 D33 -1.03180 -0.00012 0.00000 -0.00051 -0.00073 -1.03252 D34 -1.02863 -0.00001 0.00000 -0.00067 -0.00069 -1.02932 D35 -3.09555 0.00001 0.00000 -0.00002 0.00000 -3.09555 D36 1.03635 -0.00009 0.00000 -0.00121 -0.00137 1.03498 D37 1.14947 -0.00001 0.00000 -0.00102 -0.00104 1.14843 D38 -0.91744 0.00001 0.00000 -0.00037 -0.00035 -0.91780 D39 -3.06873 -0.00009 0.00000 -0.00156 -0.00172 -3.07045 D40 -1.13535 -0.00001 0.00000 0.00028 0.00027 -1.13508 D41 1.02042 -0.00002 0.00000 0.00035 0.00031 1.02072 D42 3.10989 0.00000 0.00000 0.00035 0.00036 3.11024 D43 3.03301 0.00000 0.00000 0.00028 0.00028 3.03329 D44 -1.09440 -0.00001 0.00000 0.00035 0.00032 -1.09408 D45 0.99507 0.00001 0.00000 0.00035 0.00037 0.99544 D46 0.96761 -0.00002 0.00000 0.00025 0.00022 0.96783 D47 3.12338 -0.00003 0.00000 0.00032 0.00026 3.12364 D48 -1.07033 0.00000 0.00000 0.00031 0.00031 -1.07003 D49 -1.03018 0.00002 0.00000 0.00046 0.00050 -1.02968 D50 1.09131 0.00002 0.00000 0.00027 0.00032 1.09163 D51 -3.13785 0.00002 0.00000 0.00029 0.00034 -3.13751 D52 1.12837 0.00001 0.00000 0.00042 0.00043 1.12880 D53 -3.03332 0.00001 0.00000 0.00022 0.00024 -3.03307 D54 -0.97929 0.00001 0.00000 0.00024 0.00026 -0.97903 D55 -3.12085 -0.00001 0.00000 0.00038 0.00037 -3.12047 D56 -0.99935 -0.00001 0.00000 0.00019 0.00019 -0.99916 D57 1.05467 0.00000 0.00000 0.00021 0.00020 1.05488 D58 0.83396 0.00001 0.00000 0.00009 0.00011 0.83407 D59 -1.29593 -0.00001 0.00000 0.00023 0.00021 -1.29572 D60 2.98281 -0.00001 0.00000 0.00028 0.00026 2.98307 D61 -1.24563 0.00002 0.00000 -0.00028 -0.00023 -1.24586 D62 2.90766 0.00000 0.00000 -0.00013 -0.00012 2.90754 D63 0.90322 0.00000 0.00000 -0.00009 -0.00007 0.90314 D64 2.89111 0.00006 0.00000 -0.00001 0.00012 2.89123 D65 0.76123 0.00004 0.00000 0.00014 0.00022 0.76145 D66 -1.24322 0.00004 0.00000 0.00019 0.00027 -1.24295 D67 2.94852 0.00001 0.00000 -0.00033 -0.00031 2.94822 D68 -1.25961 0.00001 0.00000 -0.00031 -0.00028 -1.25989 D69 0.89070 0.00001 0.00000 -0.00026 -0.00024 0.89046 D70 -1.25315 0.00001 0.00000 -0.00039 -0.00035 -1.25350 D71 0.82190 0.00001 0.00000 -0.00037 -0.00033 0.82157 D72 2.97222 0.00001 0.00000 -0.00032 -0.00028 2.97193 D73 0.90474 -0.00003 0.00000 -0.00073 -0.00079 0.90395 D74 2.97979 -0.00002 0.00000 -0.00071 -0.00077 2.97902 D75 -1.15308 -0.00003 0.00000 -0.00066 -0.00072 -1.15381 D76 3.00244 0.00002 0.00000 0.00112 0.00116 3.00360 D77 -1.20871 0.00001 0.00000 0.00102 0.00105 -1.20767 D78 0.91531 0.00004 0.00000 0.00099 0.00108 0.91639 D79 0.94002 0.00001 0.00000 0.00155 0.00155 0.94157 D80 3.01206 0.00000 0.00000 0.00145 0.00143 3.01349 D81 -1.14710 0.00003 0.00000 0.00142 0.00146 -1.14564 D82 -1.23360 0.00001 0.00000 0.00164 0.00164 -1.23196 D83 0.83843 0.00000 0.00000 0.00154 0.00153 0.83996 D84 2.96246 0.00002 0.00000 0.00151 0.00156 2.96402 D85 -2.68064 -0.00249 0.00000 -0.14280 -0.14260 -2.82323 D86 -0.64342 0.00174 0.00000 -0.08891 -0.08859 -0.73201 D87 1.50095 0.00032 0.00000 -0.11170 -0.11091 1.39003 D88 -0.05183 0.00012 0.00000 -0.00566 -0.00540 -0.05723 D89 3.08731 -0.00003 0.00000 -0.00566 -0.00566 3.08165 D90 -2.97571 0.00017 0.00000 -0.00298 -0.00250 -2.97821 D91 -1.77908 0.00024 0.00000 0.01808 0.01849 -1.76059 Item Value Threshold Converged? Maximum Force 0.019985 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.230812 0.001800 NO RMS Displacement 0.030701 0.001200 NO Predicted change in Energy=-9.328249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.015272 -1.688878 0.033977 2 6 0 -1.236066 -1.549846 1.354401 3 6 0 0.120723 -0.877672 1.053247 4 1 0 -0.064697 0.187139 0.881624 5 1 0 0.720789 -0.960118 1.963706 6 6 0 0.862640 -1.473568 -0.142038 7 1 0 1.156346 -2.509391 0.050695 8 6 0 -1.074493 -2.967301 1.944877 9 1 0 -0.687808 -2.849859 2.959262 10 1 0 -0.374171 -3.589162 1.391718 11 1 0 -2.036131 -3.480280 2.005068 12 6 0 -2.066315 -0.682377 2.300503 13 1 0 -1.482571 -0.553509 3.214760 14 1 0 -3.010818 -1.158631 2.564494 15 1 0 -2.249035 0.299240 1.863077 16 6 0 -1.357607 -2.096294 -1.295727 17 6 0 0.002867 -1.374671 -1.401326 18 1 0 -0.182281 -0.320479 -1.630484 19 1 0 0.520097 -1.801462 -2.264645 20 6 0 -1.209392 -3.632019 -1.304534 21 1 0 -0.931200 -3.923957 -2.319309 22 1 0 -0.437195 -3.994219 -0.629941 23 1 0 -2.155422 -4.117585 -1.058571 24 6 0 -2.290531 -1.663939 -2.428618 25 1 0 -1.760415 -1.824300 -3.369473 26 1 0 -3.206431 -2.255478 -2.446543 27 1 0 -2.558641 -0.611457 -2.343710 28 8 0 -3.193064 -1.451236 0.034031 29 1 0 -5.379196 -0.200450 0.649507 30 6 0 -5.014976 0.789469 0.337755 31 1 0 -4.771808 1.353257 1.252849 32 8 0 -2.720624 2.704673 -0.878233 33 6 0 -1.700364 3.056616 -0.106525 34 8 0 -1.387909 2.334518 0.900875 35 8 0 -1.056982 4.119276 -0.406333 36 11 0 0.358630 3.786481 1.428890 37 8 0 -3.918793 0.647266 -0.519442 38 1 0 -3.265486 1.670785 -0.610931 39 1 0 1.791174 -0.918977 -0.300243 40 1 0 -5.857023 1.298721 -0.153660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539485 0.000000 3 C 2.501888 1.543823 0.000000 4 H 2.835964 2.147729 1.094375 0.000000 5 H 3.426511 2.132677 1.093532 1.761842 0.000000 6 C 2.891318 2.578704 1.527822 2.160043 2.172075 7 H 3.276077 2.888600 2.177184 3.074519 2.499914 8 C 2.484144 1.544004 2.567118 3.478604 2.692987 9 H 3.415748 2.136867 2.859395 3.732051 2.558593 10 H 2.854428 2.214287 2.776988 3.823143 2.904821 11 H 2.663598 2.188617 3.511631 4.312614 3.735443 12 C 2.480482 1.528700 2.525257 2.603027 2.821085 13 H 3.419096 2.124709 2.710678 2.828861 2.566178 14 H 2.770522 2.183373 3.488460 3.650038 3.784871 15 H 2.711617 2.168865 2.767075 2.397322 3.227377 16 C 1.538384 2.708608 3.031201 3.409772 4.029210 17 C 2.496339 3.026495 2.507155 2.766889 3.465646 18 H 2.828922 3.395783 2.757659 2.565578 3.760701 19 H 3.424096 4.030498 3.467173 3.767695 4.315911 20 C 2.493362 3.377291 3.861964 4.547042 4.641772 21 H 3.421804 4.384689 4.664818 5.281848 5.464213 22 H 2.871535 3.248195 3.585702 4.461765 4.156164 23 H 2.666818 3.641557 4.487499 5.163927 5.232241 24 C 2.478055 3.928886 4.307637 4.397559 5.371770 25 H 3.415664 4.760804 4.898494 4.999318 5.945249 26 H 2.809425 4.339059 5.021637 5.187829 6.045768 27 H 2.666361 4.038045 4.334648 4.154551 5.424948 28 O 1.201527 2.362826 3.514109 3.631718 4.391252 29 H 3.729649 4.413986 5.556145 5.333668 6.286019 30 C 3.902911 4.559181 5.446715 5.016360 6.213194 31 H 4.282374 4.576002 5.380869 4.863593 6.002137 32 O 4.542349 5.028866 4.963574 4.060668 5.775001 33 C 4.758006 4.854829 4.487767 3.447571 5.126596 34 O 4.163270 3.913697 3.552091 2.522399 4.053498 35 O 5.903122 5.938956 5.337307 4.255016 5.880289 36 Na 6.128683 5.570008 4.685300 3.665238 4.790343 37 O 3.063859 3.941524 4.595267 4.126592 5.502311 38 H 3.642290 4.284103 4.553079 3.830663 5.425937 39 H 3.897882 3.507139 2.150359 2.462632 2.504571 40 H 4.870319 5.633989 6.475088 5.988195 7.270021 6 7 8 9 10 6 C 0.000000 7 H 1.093773 0.000000 8 C 3.215422 2.962135 0.000000 9 H 3.730433 3.460720 1.091922 0.000000 10 H 2.890995 2.303633 1.087726 1.761287 0.000000 11 H 4.127933 3.867053 1.091567 1.768019 1.774870 12 C 3.894967 4.334185 2.516160 2.651834 3.484056 13 H 4.196978 4.560775 2.757811 2.443389 3.710421 14 H 4.735840 5.050642 2.721133 2.900425 3.772902 15 H 4.104371 4.771767 3.472251 3.681830 4.342461 16 C 2.578427 2.881572 3.367540 4.372805 3.227718 17 C 1.528004 2.174044 3.859307 4.654883 3.584302 18 H 2.153356 3.067510 4.537060 5.264891 4.455874 19 H 2.174928 2.503353 4.649943 5.463275 4.167082 20 C 3.209927 2.948500 3.319446 4.366209 2.822978 21 H 3.736681 3.460602 4.372529 5.392238 3.767504 22 H 2.877726 2.281962 2.844362 3.775545 2.062801 23 H 4.115770 3.845070 3.392973 4.461390 3.075061 24 C 3.899638 4.329288 4.722812 5.744943 4.687631 25 H 4.173700 4.546911 5.478984 6.500396 5.263588 26 H 4.741252 5.033338 4.933196 5.993286 4.953045 27 H 4.158817 4.810037 5.113186 6.052435 5.252814 28 O 4.059586 4.476308 3.230810 4.097491 3.789486 29 H 6.419338 6.957233 5.278629 5.862035 6.089707 30 C 6.316480 7.003578 5.676581 6.232287 6.466864 31 H 6.456289 7.176924 5.728549 6.103859 6.617100 32 O 5.553329 6.563556 6.546067 7.050640 7.090196 33 C 5.205076 6.258270 6.394337 6.731327 6.940453 34 O 4.544685 5.537102 5.412712 5.621820 6.029808 35 O 5.919012 7.003351 7.466463 7.748055 7.944762 36 Na 5.512709 6.494135 6.923414 6.890434 7.412051 37 O 5.244280 6.003880 5.218046 5.896654 5.845015 38 H 5.210397 6.120802 5.731007 6.310857 6.327507 39 H 1.093057 1.748023 4.177109 4.527474 3.831624 40 H 7.269085 7.983159 6.743545 7.322690 7.506082 11 12 13 14 15 11 H 0.000000 12 C 2.813619 0.000000 13 H 3.214929 1.092351 0.000000 14 H 2.579346 1.090227 1.767641 0.000000 15 H 3.788173 1.090091 1.772483 1.788208 0.000000 16 C 3.642947 3.928651 4.768679 4.302747 4.063406 17 C 4.493843 4.297013 4.918240 4.985649 4.304575 18 H 5.161234 4.374153 5.022096 5.128446 4.106153 19 H 5.251969 5.364928 5.965899 6.016741 5.396214 20 C 3.414673 4.736138 5.475023 4.932765 5.154553 21 H 4.485304 5.756648 6.503065 5.985263 6.088057 22 H 3.124740 4.712731 5.264316 4.986833 5.285044 23 H 3.131497 4.805411 5.605063 4.755388 5.296521 24 C 4.798060 4.835113 5.808061 5.070041 4.719580 25 H 5.630629 5.791908 6.711501 6.100704 5.668135 26 H 4.763043 5.129226 6.157820 5.133404 5.100590 27 H 5.235936 4.670774 5.661968 4.959268 4.315354 28 O 3.056223 2.645299 3.721390 2.553836 2.701994 29 H 4.875542 3.732723 4.678554 3.192884 3.394164 30 C 5.466645 3.835794 4.749594 3.573530 3.196461 31 H 5.604716 3.544161 4.278310 3.336328 2.801378 32 O 6.858250 4.690905 5.375976 5.182828 3.677402 33 C 6.877686 4.461812 4.910334 5.159452 3.432710 34 O 5.954100 3.394237 3.701855 4.195659 2.410338 35 O 8.032860 5.603712 5.926919 6.363929 4.600423 36 Na 7.672853 5.158562 5.041317 6.090723 4.375990 37 O 5.191743 3.626529 4.617500 3.687323 2.930121 38 H 5.906626 3.930881 4.770973 4.260725 3.005832 39 H 5.150048 4.658334 4.817284 5.596720 4.742077 40 H 6.488310 4.931241 5.823473 4.639809 4.252502 16 17 18 19 20 16 C 0.000000 17 C 1.543626 0.000000 18 H 2.155683 1.094583 0.000000 19 H 2.133424 1.093159 1.757499 0.000000 20 C 1.542887 2.564091 3.482456 2.695159 0.000000 21 H 2.137732 2.866014 3.744385 2.571816 1.091964 22 H 2.211911 2.765995 3.816076 2.897732 1.087453 23 H 2.185948 3.507032 4.317219 3.738641 1.091441 24 C 1.529940 2.529561 2.624237 2.818763 2.511128 25 H 2.129943 2.680473 2.788561 2.534147 2.799187 26 H 2.183545 3.488251 3.681801 3.758487 2.680898 27 H 2.178414 2.834062 2.498089 3.301664 3.467586 28 O 2.356535 3.504296 3.621331 4.381111 3.237673 29 H 4.852972 5.878037 5.676327 6.771793 5.742927 30 C 4.936825 5.734689 5.334875 6.642473 6.060458 31 H 5.481917 6.106043 5.672633 7.094313 6.639579 32 O 5.008133 4.932755 4.020027 5.720984 6.528340 33 C 5.299449 4.920753 4.003973 5.760976 6.812791 34 O 4.945510 4.581754 3.861389 5.546831 6.363589 35 O 6.286072 5.683022 4.687758 6.402784 7.804651 36 Na 6.706419 5.896964 5.149707 6.700252 8.060053 37 O 3.832677 4.499485 4.016525 5.361506 5.125379 38 H 4.277830 4.536701 3.809301 5.396471 5.729602 39 H 3.505978 2.148972 2.454030 2.500659 4.168045 40 H 5.751104 6.560641 6.083216 7.398314 6.872932 21 22 23 24 25 21 H 0.000000 22 H 1.761517 0.000000 23 H 1.767956 1.775175 0.000000 24 C 2.639585 3.478548 2.813478 0.000000 25 H 2.489780 3.736910 3.279551 1.091763 0.000000 26 H 2.824303 3.740579 2.549221 1.090465 1.768806 27 H 3.690774 4.345183 3.755942 1.089408 1.777735 28 O 4.094946 3.808206 3.062661 2.631434 3.711536 29 H 6.516367 6.360271 5.352961 4.599620 5.646651 30 C 6.778909 6.691501 5.848586 4.592890 5.582786 31 H 7.440402 7.136475 6.489858 5.367813 6.366414 32 O 7.015517 7.081727 6.848006 4.655475 5.257364 33 C 7.363181 7.182189 7.251388 5.293775 5.871438 34 O 7.053133 6.580286 6.786615 5.280900 5.972471 35 O 8.268549 8.140206 8.335339 6.249549 6.678407 36 Na 8.669690 8.087733 8.659225 7.183697 7.680854 37 O 5.749897 5.803199 5.109202 3.411431 4.346253 38 H 6.298300 6.331813 5.910825 3.921085 4.700044 39 H 4.529664 3.812014 5.136319 4.663181 4.780541 40 H 7.498676 7.590560 6.622468 5.164558 6.072637 26 27 28 29 30 26 H 0.000000 27 H 1.770031 0.000000 28 O 2.607725 2.600264 0.000000 29 H 4.304599 4.133256 2.592769 0.000000 30 C 4.504981 3.896978 2.903855 1.099903 0.000000 31 H 5.399896 4.657623 3.441386 1.773964 1.101992 32 O 5.224816 3.629130 4.281006 4.223948 3.226559 33 C 5.996855 4.381369 4.750646 4.971304 4.040296 34 O 5.964922 4.536157 4.282749 4.734936 3.982449 35 O 7.029942 5.328063 5.982255 6.201320 5.225610 36 Na 8.014606 6.487283 6.480266 7.030342 6.248864 37 O 3.556276 2.600453 2.288390 2.053738 1.398794 38 H 4.334570 2.951403 3.188767 3.091601 2.176566 39 H 5.600794 4.815726 5.023711 7.268598 7.046241 40 H 4.991521 4.395956 3.833298 1.766610 1.099940 31 32 33 34 35 31 H 0.000000 32 O 3.251952 0.000000 33 C 3.766045 1.326773 0.000000 34 O 3.540838 2.253524 1.278244 0.000000 35 O 4.919724 2.234166 1.277917 2.236888 0.000000 36 Na 5.680930 3.996865 2.670142 2.331822 2.341527 37 O 2.089755 2.407751 3.301044 3.357007 4.500846 38 H 2.417335 1.198854 2.150479 2.500279 3.303704 39 H 7.116732 5.815602 5.294686 4.704730 5.788544 40 H 1.777339 3.512650 4.513339 4.707218 5.573130 36 37 38 39 40 36 Na 0.000000 37 O 5.652169 0.000000 38 H 4.665968 1.217691 0.000000 39 H 5.213772 5.924938 5.689745 0.000000 40 H 6.879517 2.077240 2.657742 7.964584 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4810950 0.2573924 0.2264700 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1565.6369337132 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88116055 A.U. after 12 cycles Convg = 0.7302D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000054385 -0.000017884 -0.000004961 2 6 -0.000058842 0.000006172 -0.000037581 3 6 -0.000022436 0.000032031 -0.000025800 4 1 0.000025857 -0.000068632 -0.000004911 5 1 -0.000004725 0.000007028 0.000004569 6 6 0.000023809 -0.000002286 0.000005950 7 1 0.000007288 0.000002069 0.000000893 8 6 0.000020368 0.000008993 0.000002145 9 1 0.000002424 -0.000001645 0.000001733 10 1 0.000001658 0.000002966 0.000003359 11 1 0.000003845 0.000000935 -0.000000989 12 6 -0.000024173 -0.000049003 -0.000017957 13 1 -0.000003420 -0.000009684 0.000005916 14 1 -0.000020725 -0.000004063 -0.000001888 15 1 -0.000002555 0.000061025 -0.000046971 16 6 -0.000020704 -0.000009006 0.000031584 17 6 -0.000017628 0.000008990 0.000002927 18 1 0.000000711 0.000001000 -0.000000044 19 1 -0.000003509 -0.000000149 -0.000002592 20 6 0.000018165 0.000005940 -0.000007016 21 1 0.000000802 -0.000002911 -0.000001587 22 1 0.000002798 -0.000000892 -0.000004511 23 1 0.000002272 -0.000000343 0.000002020 24 6 -0.000002791 -0.000030495 0.000004797 25 1 -0.000001626 -0.000010217 -0.000000989 26 1 -0.000003155 -0.000001680 0.000002252 27 1 -0.000024591 0.000055370 0.000041551 28 8 0.000214691 0.000132778 0.000027617 29 1 -0.000518116 0.000261351 0.000018332 30 6 0.001959908 -0.001480069 0.000949806 31 1 -0.000095470 -0.000038131 -0.000017877 32 8 -0.000104898 0.000068438 0.000033152 33 6 0.000063459 -0.000081820 0.000038674 34 8 -0.000013223 0.000091638 -0.000050265 35 8 -0.000046720 -0.000019557 0.000010027 36 11 0.000003883 0.000000839 0.000001747 37 8 0.000059348 0.000125082 0.000128963 38 1 0.000032375 0.000005758 -0.000263865 39 1 0.000004223 -0.000000877 -0.000000449 40 1 -0.001404193 0.000950942 -0.000827761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959908 RMS 0.000304040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001886286 RMS 0.000145823 Search for a saddle point. Step number 2 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02185 0.00100 0.00169 0.00202 0.00210 Eigenvalues --- 0.00219 0.00259 0.00290 0.00343 0.00403 Eigenvalues --- 0.00434 0.00534 0.00559 0.00613 0.00804 Eigenvalues --- 0.01041 0.01484 0.01505 0.01561 0.01843 Eigenvalues --- 0.02189 0.02336 0.03006 0.03324 0.03634 Eigenvalues --- 0.03801 0.03911 0.03970 0.04001 0.04252 Eigenvalues --- 0.04324 0.04448 0.04476 0.04554 0.04647 Eigenvalues --- 0.04690 0.04731 0.04915 0.05563 0.05828 Eigenvalues --- 0.06417 0.06642 0.07046 0.07163 0.07391 Eigenvalues --- 0.07564 0.08216 0.08363 0.08608 0.08624 Eigenvalues --- 0.09558 0.09733 0.09972 0.10461 0.11797 Eigenvalues --- 0.12002 0.12538 0.12643 0.13609 0.13998 Eigenvalues --- 0.14073 0.14322 0.14626 0.14938 0.15194 Eigenvalues --- 0.15270 0.15373 0.15664 0.16649 0.16900 Eigenvalues --- 0.17064 0.17471 0.18360 0.18512 0.21289 Eigenvalues --- 0.22743 0.23461 0.24964 0.26059 0.26120 Eigenvalues --- 0.26316 0.26685 0.26972 0.28567 0.30159 Eigenvalues --- 0.30304 0.30462 0.30820 0.31745 0.32825 Eigenvalues --- 0.32920 0.33077 0.33578 0.33625 0.33661 Eigenvalues --- 0.33697 0.33791 0.33873 0.33930 0.33974 Eigenvalues --- 0.34129 0.34195 0.34364 0.34728 0.34877 Eigenvalues --- 0.35523 0.35619 0.36942 0.39206 0.39825 Eigenvalues --- 0.40760 0.46792 0.63590 0.764681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68917 -0.65298 -0.19720 -0.11097 0.07529 A69 A64 R21 A67 A66 1 0.07480 -0.07310 -0.06093 0.05942 -0.04901 RFO step: Lambda0=2.557859100D-07 Lambda=-8.69804218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02043945 RMS(Int)= 0.00083679 Iteration 2 RMS(Cart)= 0.00097910 RMS(Int)= 0.00014484 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00014483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90920 -0.00020 0.00000 -0.00031 -0.00012 2.90908 R2 2.90712 -0.00015 0.00000 -0.00019 -0.00009 2.90704 R3 2.27056 -0.00021 0.00000 0.00002 0.00013 2.27069 R4 2.91740 0.00000 0.00000 -0.00002 -0.00003 2.91737 R5 2.91774 0.00000 0.00000 -0.00003 -0.00003 2.91772 R6 2.88882 -0.00001 0.00000 0.00004 0.00007 2.88889 R7 2.06807 -0.00007 0.00000 -0.00012 -0.00005 2.06802 R8 2.06648 0.00000 0.00000 -0.00002 -0.00002 2.06646 R9 2.88716 0.00003 0.00000 -0.00008 -0.00010 2.88706 R10 4.76664 0.00000 0.00000 0.00613 0.00620 4.77284 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88751 0.00005 0.00000 0.00001 -0.00003 2.88748 R13 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R15 2.05550 0.00000 0.00000 0.00005 0.00005 2.05555 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R18 2.06023 0.00002 0.00000 0.00001 0.00001 2.06024 R19 2.05997 0.00010 0.00000 0.00019 0.00013 2.06011 R20 4.55488 0.00001 0.00000 -0.00003 0.00002 4.55490 R21 5.53713 0.00003 0.00000 -0.00459 -0.00477 5.53236 R22 2.91703 0.00000 0.00000 -0.00019 -0.00019 2.91684 R23 2.91563 0.00000 0.00000 0.00008 0.00008 2.91572 R24 2.89117 -0.00001 0.00000 0.00005 0.00006 2.89123 R25 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 R26 2.06577 0.00000 0.00000 -0.00001 -0.00001 2.06577 R27 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R28 2.05499 0.00000 0.00000 0.00005 0.00005 2.05504 R29 2.06253 0.00000 0.00000 0.00000 0.00000 2.06252 R30 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R31 2.06068 0.00000 0.00000 -0.00002 -0.00002 2.06066 R32 2.05868 0.00009 0.00000 0.00007 0.00002 2.05871 R33 4.91414 0.00005 0.00000 -0.00166 -0.00174 4.91240 R34 4.89962 0.00033 0.00000 0.04655 0.04730 4.94692 R35 5.48749 -0.00048 0.00000 -0.00822 -0.00929 5.47820 R36 4.32443 0.00007 0.00000 -0.00014 0.00032 4.32475 R37 2.07851 -0.00003 0.00000 -0.00062 -0.00058 2.07794 R38 2.08246 -0.00006 0.00000 -0.00013 -0.00013 2.08233 R39 2.64334 0.00010 0.00000 -0.00107 -0.00103 2.64231 R40 2.07859 0.00189 0.00000 0.00833 0.00833 2.08691 R41 2.50724 0.00001 0.00000 -0.00015 -0.00015 2.50708 R42 2.26551 -0.00001 0.00000 0.00282 0.00274 2.26824 R43 2.41553 -0.00008 0.00000 0.00011 0.00018 2.41571 R44 2.41491 -0.00003 0.00000 0.00009 0.00009 2.41500 R45 5.04584 0.00001 0.00000 0.00080 0.00078 5.04662 R46 4.40651 -0.00001 0.00000 -0.00024 -0.00022 4.40629 R47 4.42485 0.00001 0.00000 0.00096 0.00097 4.42581 R48 2.30110 0.00003 0.00000 -0.00238 -0.00245 2.29865 A1 2.15184 0.00008 0.00000 0.00039 0.00032 2.15216 A2 2.06946 -0.00009 0.00000 -0.00032 -0.00019 2.06926 A3 2.06176 0.00001 0.00000 -0.00006 -0.00011 2.06165 A4 1.89319 0.00000 0.00000 0.00049 0.00049 1.89368 A5 1.87347 0.00004 0.00000 -0.00035 -0.00043 1.87304 A6 1.88303 -0.00008 0.00000 -0.00011 0.00003 1.88306 A7 1.96313 -0.00004 0.00000 0.00002 0.00009 1.96322 A8 1.92940 0.00005 0.00000 -0.00042 -0.00052 1.92888 A9 1.91888 0.00003 0.00000 0.00036 0.00034 1.91921 A10 1.88107 0.00002 0.00000 -0.00001 -0.00004 1.88103 A11 1.86191 -0.00002 0.00000 -0.00002 -0.00001 1.86190 A12 1.99278 0.00001 0.00000 0.00032 0.00032 1.99310 A13 1.87224 0.00000 0.00000 0.00002 0.00003 1.87226 A14 1.91673 -0.00004 0.00000 -0.00048 -0.00043 1.91631 A15 1.93424 0.00003 0.00000 0.00016 0.00013 1.93437 A16 1.94111 0.00004 0.00000 0.00019 0.00016 1.94127 A17 1.92440 -0.00009 0.00000 -0.00044 -0.00037 1.92403 A18 1.90483 0.00002 0.00000 -0.00002 -0.00003 1.90480 A19 1.93650 0.00004 0.00000 0.00018 0.00015 1.93665 A20 1.85239 -0.00002 0.00000 0.00001 0.00002 1.85241 A21 1.90272 0.00002 0.00000 0.00011 0.00010 1.90282 A22 1.86878 0.00000 0.00000 0.00023 0.00023 1.86901 A23 1.97985 0.00000 0.00000 -0.00018 -0.00018 1.97967 A24 1.93942 0.00000 0.00000 -0.00014 -0.00014 1.93927 A25 1.88170 0.00000 0.00000 0.00008 0.00008 1.88178 A26 1.88736 0.00000 0.00000 0.00011 0.00011 1.88747 A27 1.90347 0.00000 0.00000 -0.00007 -0.00007 1.90341 A28 1.86994 0.00001 0.00000 -0.00002 -0.00006 1.86988 A29 1.95248 0.00001 0.00000 0.00026 0.00027 1.95275 A30 1.93230 -0.00005 0.00000 -0.00036 -0.00029 1.93201 A31 1.88792 0.00000 0.00000 -0.00008 -0.00008 1.88783 A32 1.89567 0.00003 0.00000 0.00006 0.00000 1.89567 A33 1.92338 0.00001 0.00000 0.00014 0.00015 1.92353 A34 1.88820 -0.00001 0.00000 0.00065 0.00066 1.88886 A35 1.88557 0.00005 0.00000 -0.00060 -0.00063 1.88494 A36 1.88022 -0.00008 0.00000 -0.00006 0.00000 1.88022 A37 1.96087 -0.00004 0.00000 -0.00030 -0.00027 1.96060 A38 1.93335 0.00005 0.00000 0.00016 0.00012 1.93347 A39 1.91308 0.00003 0.00000 0.00014 0.00012 1.91320 A40 1.99246 -0.00001 0.00000 -0.00019 -0.00018 1.99228 A41 1.90715 -0.00002 0.00000 -0.00006 -0.00004 1.90712 A42 1.93838 0.00003 0.00000 0.00008 0.00006 1.93844 A43 1.89176 0.00002 0.00000 0.00018 0.00016 1.89192 A44 1.86348 -0.00001 0.00000 0.00002 0.00003 1.86351 A45 1.86576 0.00000 0.00000 -0.00002 -0.00002 1.86575 A46 1.87118 0.00000 0.00000 0.00005 0.00005 1.87123 A47 1.97817 0.00000 0.00000 -0.00012 -0.00012 1.97805 A48 1.93721 0.00000 0.00000 -0.00001 -0.00001 1.93720 A49 1.88235 0.00000 0.00000 0.00003 0.00003 1.88239 A50 1.88736 0.00000 0.00000 0.00007 0.00007 1.88744 A51 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A52 1.87605 0.00001 0.00000 0.00003 0.00002 1.87607 A53 1.95092 0.00000 0.00000 0.00001 0.00001 1.95093 A54 1.94483 -0.00006 0.00000 -0.00012 -0.00008 1.94475 A55 1.89018 0.00000 0.00000 0.00003 0.00003 1.89021 A56 1.90558 0.00004 0.00000 0.00008 0.00005 1.90563 A57 1.89510 0.00001 0.00000 -0.00002 -0.00002 1.89508 A58 1.87356 -0.00003 0.00000 0.00188 0.00206 1.87561 A59 1.91952 0.00029 0.00000 0.00139 0.00029 1.91981 A60 1.86483 -0.00014 0.00000 -0.00207 -0.00161 1.86322 A61 1.96922 0.00011 0.00000 0.00278 0.00291 1.97213 A62 1.87869 -0.00010 0.00000 -0.00266 -0.00258 1.87611 A63 1.95326 -0.00016 0.00000 -0.00150 -0.00122 1.95204 A64 2.03596 0.00004 0.00000 -0.00041 -0.00073 2.03522 A65 2.09038 0.00004 0.00000 0.00015 0.00011 2.09049 A66 2.06153 -0.00003 0.00000 0.00013 0.00015 2.06168 A67 2.13127 -0.00001 0.00000 -0.00028 -0.00026 2.13100 A68 0.99822 -0.00003 0.00000 -0.00013 -0.00011 0.99811 A69 1.96171 -0.00003 0.00000 -0.00120 -0.00098 1.96073 A70 2.97091 -0.00007 0.00000 0.00030 0.00069 2.97161 A71 3.15215 0.00003 0.00000 -0.00011 -0.00014 3.15201 A72 3.13870 -0.00001 0.00000 0.00421 0.00422 3.14291 D1 0.70675 -0.00005 0.00000 -0.00319 -0.00315 0.70360 D2 -1.41866 -0.00002 0.00000 -0.00330 -0.00330 -1.42196 D3 2.79730 -0.00004 0.00000 -0.00348 -0.00348 2.79382 D4 -2.41727 -0.00001 0.00000 -0.00430 -0.00429 -2.42156 D5 1.74050 0.00002 0.00000 -0.00440 -0.00444 1.73606 D6 -0.32673 0.00000 0.00000 -0.00459 -0.00462 -0.33135 D7 -0.71249 0.00003 0.00000 0.00262 0.00258 -0.70991 D8 1.41443 0.00001 0.00000 0.00229 0.00227 1.41670 D9 -2.80337 0.00003 0.00000 0.00210 0.00207 -2.80129 D10 2.41160 0.00000 0.00000 0.00372 0.00372 2.41532 D11 -1.74466 -0.00003 0.00000 0.00339 0.00340 -1.74125 D12 0.32073 -0.00001 0.00000 0.00320 0.00321 0.32394 D13 1.31430 -0.00003 0.00000 0.00087 0.00091 1.31522 D14 -2.96293 -0.00003 0.00000 0.00088 0.00092 -2.96201 D15 -0.82014 0.00001 0.00000 0.00128 0.00128 -0.81886 D16 -2.89934 0.00000 0.00000 0.00077 0.00076 -2.89858 D17 -0.89339 0.00000 0.00000 0.00078 0.00077 -0.89262 D18 1.24941 0.00003 0.00000 0.00118 0.00113 1.25054 D19 -0.74700 0.00004 0.00000 0.00095 0.00088 -0.74612 D20 1.25895 0.00005 0.00000 0.00096 0.00089 1.25984 D21 -2.88144 0.00008 0.00000 0.00136 0.00125 -2.88019 D22 -2.96474 0.00002 0.00000 -0.00085 -0.00089 -2.96563 D23 1.24478 0.00002 0.00000 -0.00100 -0.00103 1.24375 D24 -0.90721 0.00002 0.00000 -0.00066 -0.00070 -0.90791 D25 1.23736 0.00002 0.00000 -0.00124 -0.00127 1.23609 D26 -0.83630 0.00002 0.00000 -0.00139 -0.00142 -0.83772 D27 -2.98830 0.00002 0.00000 -0.00105 -0.00108 -2.98938 D28 -0.92084 -0.00004 0.00000 -0.00098 -0.00091 -0.92175 D29 -2.99451 -0.00004 0.00000 -0.00112 -0.00106 -2.99556 D30 1.13668 -0.00004 0.00000 -0.00079 -0.00072 1.13596 D31 -3.09683 0.00001 0.00000 -0.00153 -0.00156 -3.09839 D32 1.12013 0.00000 0.00000 -0.00156 -0.00158 1.11855 D33 -1.03252 0.00002 0.00000 -0.00166 -0.00176 -1.03428 D34 -1.02932 -0.00001 0.00000 -0.00124 -0.00125 -1.03057 D35 -3.09555 -0.00002 0.00000 -0.00127 -0.00126 -3.09681 D36 1.03498 0.00000 0.00000 -0.00138 -0.00145 1.03354 D37 1.14843 -0.00001 0.00000 -0.00125 -0.00126 1.14718 D38 -0.91780 -0.00002 0.00000 -0.00128 -0.00127 -0.91907 D39 -3.07045 0.00000 0.00000 -0.00138 -0.00145 -3.07190 D40 -1.13508 0.00000 0.00000 0.00032 0.00031 -1.13477 D41 1.02072 0.00001 0.00000 0.00037 0.00035 1.02107 D42 3.11024 -0.00001 0.00000 0.00022 0.00022 3.11046 D43 3.03329 0.00000 0.00000 0.00047 0.00046 3.03376 D44 -1.09408 0.00001 0.00000 0.00051 0.00050 -1.09359 D45 0.99544 -0.00001 0.00000 0.00036 0.00037 0.99581 D46 0.96783 0.00001 0.00000 0.00064 0.00062 0.96846 D47 3.12364 0.00002 0.00000 0.00068 0.00066 3.12430 D48 -1.07003 0.00000 0.00000 0.00053 0.00053 -1.06950 D49 -1.02968 -0.00002 0.00000 -0.00068 -0.00066 -1.03034 D50 1.09163 -0.00002 0.00000 -0.00062 -0.00060 1.09103 D51 -3.13751 -0.00002 0.00000 -0.00063 -0.00061 -3.13813 D52 1.12880 -0.00001 0.00000 -0.00062 -0.00062 1.12818 D53 -3.03307 -0.00001 0.00000 -0.00057 -0.00056 -3.03363 D54 -0.97903 -0.00001 0.00000 -0.00058 -0.00057 -0.97960 D55 -3.12047 0.00000 0.00000 -0.00045 -0.00045 -3.12093 D56 -0.99916 0.00000 0.00000 -0.00039 -0.00039 -0.99956 D57 1.05488 0.00000 0.00000 -0.00040 -0.00040 1.05447 D58 0.83407 0.00001 0.00000 -0.00044 -0.00043 0.83364 D59 -1.29572 0.00003 0.00000 -0.00037 -0.00038 -1.29610 D60 2.98307 0.00003 0.00000 -0.00044 -0.00045 2.98262 D61 -1.24586 -0.00003 0.00000 0.00007 0.00009 -1.24577 D62 2.90754 -0.00001 0.00000 0.00014 0.00014 2.90768 D63 0.90314 -0.00001 0.00000 0.00006 0.00006 0.90321 D64 2.89123 -0.00007 0.00000 -0.00002 0.00003 2.89127 D65 0.76145 -0.00005 0.00000 0.00005 0.00008 0.76153 D66 -1.24295 -0.00005 0.00000 -0.00003 0.00001 -1.24294 D67 2.94822 -0.00002 0.00000 0.00063 0.00064 2.94886 D68 -1.25989 -0.00002 0.00000 0.00064 0.00065 -1.25925 D69 0.89046 -0.00002 0.00000 0.00052 0.00053 0.89099 D70 -1.25350 -0.00002 0.00000 0.00086 0.00088 -1.25262 D71 0.82157 -0.00002 0.00000 0.00087 0.00088 0.82246 D72 2.97193 -0.00002 0.00000 0.00075 0.00077 2.97270 D73 0.90395 0.00003 0.00000 0.00096 0.00094 0.90488 D74 2.97902 0.00003 0.00000 0.00097 0.00094 2.97996 D75 -1.15381 0.00003 0.00000 0.00085 0.00082 -1.15298 D76 3.00360 -0.00003 0.00000 -0.00027 -0.00025 3.00335 D77 -1.20767 -0.00002 0.00000 -0.00021 -0.00020 -1.20787 D78 0.91639 -0.00005 0.00000 -0.00031 -0.00027 0.91612 D79 0.94157 0.00000 0.00000 -0.00111 -0.00111 0.94046 D80 3.01349 0.00001 0.00000 -0.00106 -0.00106 3.01243 D81 -1.14564 -0.00002 0.00000 -0.00116 -0.00114 -1.14678 D82 -1.23196 0.00000 0.00000 -0.00094 -0.00094 -1.23290 D83 0.83996 0.00001 0.00000 -0.00088 -0.00089 0.83907 D84 2.96402 -0.00002 0.00000 -0.00098 -0.00096 2.96306 D85 -2.82323 -0.00029 0.00000 -0.09156 -0.09121 -2.91444 D86 -0.73201 -0.00005 0.00000 -0.08638 -0.08646 -0.81847 D87 1.39003 -0.00021 0.00000 -0.08893 -0.08862 1.30142 D88 -0.05723 -0.00005 0.00000 -0.00016 -0.00005 -0.05728 D89 3.08165 0.00005 0.00000 0.00018 0.00018 3.08183 D90 -2.97821 0.00000 0.00000 0.00026 0.00048 -2.97773 D91 -1.76059 0.00004 0.00000 0.00503 0.00521 -1.75537 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.157514 0.001800 NO RMS Displacement 0.020463 0.001200 NO Predicted change in Energy=-4.471934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.014174 -1.689545 0.034413 2 6 0 -1.235451 -1.549002 1.354886 3 6 0 0.122588 -0.879362 1.053805 4 1 0 -0.061026 0.185552 0.881064 5 1 0 0.722026 -0.961922 1.964657 6 6 0 0.864261 -1.476965 -0.140712 7 1 0 1.156071 -2.513250 0.052429 8 6 0 -1.076657 -2.965727 1.947824 9 1 0 -0.689458 -2.847535 2.961925 10 1 0 -0.377834 -3.589931 1.395358 11 1 0 -2.039384 -3.476551 2.008942 12 6 0 -2.064713 -0.678103 2.298757 13 1 0 -1.481842 -0.549652 3.213636 14 1 0 -3.010919 -1.151275 2.562204 15 1 0 -2.243902 0.303483 1.859630 16 6 0 -1.356162 -2.096559 -1.295190 17 6 0 0.005163 -1.376690 -1.400331 18 1 0 -0.178417 -0.322195 -1.629370 19 1 0 0.522120 -1.804034 -2.263535 20 6 0 -1.209452 -3.632473 -1.304036 21 1 0 -0.930342 -3.924599 -2.318510 22 1 0 -0.438374 -3.995418 -0.628521 23 1 0 -2.156227 -4.117128 -1.059152 24 6 0 -2.288367 -1.663040 -2.428269 25 1 0 -1.757843 -1.822915 -3.368978 26 1 0 -3.204488 -2.254187 -2.447062 27 1 0 -2.556109 -0.610509 -2.342657 28 8 0 -3.192565 -1.454534 0.034624 29 1 0 -5.428277 -0.207091 0.580841 30 6 0 -5.011235 0.781930 0.342040 31 1 0 -4.750795 1.269904 1.295081 32 8 0 -2.731390 2.709103 -0.878115 33 6 0 -1.707332 3.061617 -0.111858 34 8 0 -1.385063 2.336342 0.890273 35 8 0 -1.070178 4.128263 -0.411016 36 11 0 0.356065 3.795225 1.416568 37 8 0 -3.917445 0.644640 -0.518121 38 1 0 -3.270435 1.670509 -0.610758 39 1 0 1.793831 -0.923991 -0.298488 40 1 0 -5.825718 1.367944 -0.119251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539419 0.000000 3 C 2.502261 1.543806 0.000000 4 H 2.836828 2.147663 1.094347 0.000000 5 H 3.426670 2.132650 1.093523 1.761828 0.000000 6 C 2.891582 2.578913 1.527769 2.159663 2.172114 7 H 3.275556 2.888866 2.177253 3.074328 2.500326 8 C 2.483691 1.543989 2.567173 3.478511 2.692727 9 H 3.415573 2.137024 2.859029 3.731558 2.557805 10 H 2.853287 2.214167 2.777456 3.823497 2.905206 11 H 2.663229 2.188503 3.511666 4.312424 3.735064 12 C 2.480488 1.528735 2.524816 2.602021 2.821009 13 H 3.419092 2.124702 2.710678 2.828451 2.566505 14 H 2.770011 2.183596 3.488277 3.649001 3.785208 15 H 2.712260 2.168742 2.765638 2.395088 3.226300 16 C 1.538338 2.708744 3.030849 3.409030 4.029003 17 C 2.496816 3.026555 2.506772 2.765817 3.465410 18 H 2.829810 3.395314 2.756894 2.563955 3.759930 19 H 3.424392 4.030765 3.466899 3.766566 4.315869 20 C 2.492788 3.378076 3.861783 4.546522 4.641854 21 H 3.421462 4.385247 4.664187 5.280751 5.463817 22 H 2.870484 3.248721 3.585346 4.461138 4.156104 23 H 2.666312 3.642895 4.487841 5.164045 5.232885 24 C 2.478041 3.928600 4.307168 4.396593 5.371390 25 H 3.415635 4.760547 4.897685 4.997598 5.944638 26 H 2.809517 4.339264 5.021519 5.187495 6.045720 27 H 2.666172 4.036921 4.334012 4.153496 5.424262 28 O 1.201597 2.362692 3.515650 3.634952 4.392234 29 H 3.761962 4.469862 5.611395 5.389962 6.349090 30 C 3.896819 4.551445 5.442669 5.015056 6.208397 31 H 4.223354 4.506379 5.331738 4.831270 5.948206 32 O 4.549199 5.035433 4.975399 4.073558 5.786524 33 C 4.763306 4.861256 4.498744 3.459475 5.138342 34 O 4.163657 3.915883 3.555349 2.525679 4.058653 35 O 5.910704 5.947861 5.352074 4.269992 5.896253 36 Na 6.132788 5.576512 4.694452 3.672938 4.802581 37 O 3.062051 3.938695 4.595150 4.128008 5.501811 38 H 3.644778 4.286044 4.559082 3.838091 5.431593 39 H 3.898435 3.507254 2.150289 2.462301 2.504403 40 H 4.888734 5.634910 6.465972 5.969117 7.255612 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 3.216451 2.963500 0.000000 9 H 3.730798 3.461631 1.091922 0.000000 10 H 2.892566 2.305551 1.087751 1.761360 0.000000 11 H 4.129226 3.868698 1.091568 1.768089 1.774849 12 C 3.894621 4.334421 2.516472 2.652839 3.484312 13 H 4.197113 4.561527 2.757512 2.443665 3.710561 14 H 4.735911 5.051510 2.722328 2.902802 3.773819 15 H 4.102687 4.770721 3.472459 3.682427 4.342399 16 C 2.578176 2.881149 3.369082 4.373955 3.228983 17 C 1.527987 2.174136 3.860766 4.655658 3.586223 18 H 2.153317 3.067577 4.537776 5.264835 4.457224 19 H 2.174952 2.503711 4.652007 5.464636 4.169754 20 C 3.209335 2.947602 3.322165 4.368632 2.824912 21 H 3.735548 3.459245 4.375209 5.394542 3.769627 22 H 2.877051 2.280958 2.846967 3.777827 2.064987 23 H 4.115500 3.844392 3.396042 4.464564 3.076563 24 C 3.899565 4.329072 4.723920 5.745757 4.688621 25 H 4.173346 4.546810 5.480731 6.501663 5.265517 26 H 4.741102 5.032797 4.934469 5.994546 4.953623 27 H 4.159115 4.810108 5.113126 6.052046 5.253056 28 O 4.060675 4.475693 3.228174 4.095741 3.786057 29 H 6.459819 6.996515 5.330601 5.924349 6.133027 30 C 6.313249 6.998411 5.666073 6.222104 6.456861 31 H 6.413708 7.123729 5.644992 6.018815 6.538413 32 O 5.567373 6.576568 6.551929 7.056318 7.098291 33 C 5.216574 6.269387 6.400697 6.738122 6.948550 34 O 4.545733 5.538762 5.415299 5.625672 6.032439 35 O 5.935798 7.020018 7.475885 7.757798 7.956936 36 Na 5.520813 6.503672 6.931479 6.899820 7.421562 37 O 5.244842 6.003196 5.213992 5.892870 5.841390 38 H 5.217591 6.126795 5.731814 6.311754 6.329603 39 H 1.093057 1.748035 4.177836 4.527365 3.833077 40 H 7.269786 7.989901 6.753302 7.324280 7.520240 11 12 13 14 15 11 H 0.000000 12 C 2.813529 0.000000 13 H 3.213857 1.092356 0.000000 14 H 2.580094 1.090231 1.767595 0.000000 15 H 3.788506 1.090161 1.772542 1.788365 0.000000 16 C 3.645333 3.928169 4.768461 4.302473 4.062164 17 C 4.495857 4.296005 4.917709 4.984902 4.302165 18 H 5.162409 4.372066 5.020493 5.126376 4.102538 19 H 5.254777 5.364134 5.965630 6.016330 5.393793 20 C 3.418906 4.737076 5.476070 4.934515 5.154670 21 H 4.489717 5.757229 6.503772 5.986777 6.087608 22 H 3.128684 4.713652 5.265387 4.988773 5.285015 23 H 3.136429 4.807371 5.606995 4.758256 5.297998 24 C 4.799963 4.833724 5.806996 5.068412 4.717549 25 H 5.633453 5.790335 6.710304 6.099198 5.665348 26 H 4.765251 5.128930 6.157634 5.132897 5.100197 27 H 5.236183 4.667843 5.659518 4.955496 4.311853 28 O 3.052263 2.645977 3.721761 2.552180 2.705778 29 H 4.920714 3.806133 4.756396 3.265104 3.469327 30 C 5.453908 3.826543 4.740864 3.559168 3.192198 31 H 5.512729 3.466574 4.204485 3.239580 2.745396 32 O 6.861216 4.691496 5.378037 5.178461 3.676942 33 C 6.881547 4.463663 4.914369 5.157365 3.432488 34 O 5.955608 3.395972 3.706257 4.195502 2.410347 35 O 8.039200 5.606525 5.932154 6.362392 4.600261 36 Na 7.679050 5.162276 5.048298 6.092367 4.375888 37 O 5.186268 3.621749 4.613513 3.679063 2.927599 38 H 5.905128 3.928743 4.770133 4.254116 3.004222 39 H 5.151052 4.657736 4.817176 5.596503 4.739985 40 H 6.506509 4.917136 5.801256 4.632468 4.228292 16 17 18 19 20 16 C 0.000000 17 C 1.543525 0.000000 18 H 2.155720 1.094587 0.000000 19 H 2.133356 1.093156 1.757489 0.000000 20 C 1.542930 2.563810 3.482358 2.694842 0.000000 21 H 2.137811 2.865321 3.744012 2.570888 1.091970 22 H 2.211887 2.765891 3.815999 2.897928 1.087479 23 H 2.185982 3.506852 4.317221 3.738246 1.091439 24 C 1.529972 2.529611 2.624499 2.818839 2.511299 25 H 2.129983 2.680089 2.788007 2.533889 2.799861 26 H 2.183568 3.488195 3.682162 3.758182 2.680737 27 H 2.178395 2.834629 2.499064 3.302462 3.467634 28 O 2.356476 3.505797 3.624383 4.382074 3.235455 29 H 4.865358 5.900447 5.697307 6.785863 5.751912 30 C 4.932118 5.732342 5.334949 6.640351 6.053931 31 H 5.437473 6.073618 5.656309 7.065160 6.582540 32 O 5.015935 4.945214 4.033711 5.733510 6.535541 33 C 5.303808 4.928627 4.011309 5.768425 6.817626 34 O 4.942438 4.578886 3.856476 5.543155 6.361807 35 O 6.293803 5.695578 4.699595 6.415558 7.813188 36 Na 6.708090 5.899725 5.149423 6.702420 8.063699 37 O 3.831212 4.500103 4.018703 5.362110 5.122948 38 H 4.280619 4.542950 3.816938 5.402555 5.731484 39 H 3.505821 2.149029 2.454214 2.500626 4.167339 40 H 5.776032 6.570643 6.085148 7.413127 6.907807 21 22 23 24 25 21 H 0.000000 22 H 1.761565 0.000000 23 H 1.768005 1.775182 0.000000 24 C 2.640251 3.478728 2.813270 0.000000 25 H 2.491047 3.737763 3.279851 1.091764 0.000000 26 H 2.824631 3.740370 2.548666 1.090452 1.768814 27 H 3.691462 4.345189 3.755485 1.089421 1.777777 28 O 4.093423 3.805446 3.059371 2.631898 3.711958 29 H 6.515943 6.380682 5.355771 4.586237 5.628858 30 C 6.773745 6.684018 5.840820 4.589826 5.580450 31 H 7.391669 7.072541 6.426065 5.341260 6.346396 32 O 7.023142 7.090193 6.852812 4.659924 5.262260 33 C 7.367512 7.188807 7.254878 5.293935 5.871118 34 O 7.049996 6.579828 6.785442 5.274821 5.964864 35 O 8.276876 8.151115 8.341825 6.252398 6.681237 36 Na 8.671871 8.093680 8.662917 7.181118 7.676819 37 O 5.748229 5.800540 5.105785 3.409978 4.345123 38 H 6.300611 6.334321 5.910945 3.921780 4.701035 39 H 4.528273 3.811211 5.135921 4.663314 4.780205 40 H 7.537404 7.618956 6.665928 5.199162 6.106546 26 27 28 29 30 26 H 0.000000 27 H 1.770020 0.000000 28 O 2.607365 2.601714 0.000000 29 H 4.278322 4.118123 2.617800 0.000000 30 C 4.501270 3.895398 2.898937 1.099596 0.000000 31 H 5.367860 4.646046 3.382218 1.775003 1.101924 32 O 5.226822 3.632552 4.287382 4.231541 3.224976 33 C 5.996034 4.379657 4.756363 5.000972 4.039650 34 O 5.959956 4.528478 4.286016 4.786688 3.983200 35 O 7.031104 5.328713 5.989218 6.226725 5.224650 36 Na 8.012525 6.482517 6.485562 7.083473 6.248398 37 O 3.554198 2.599533 2.288560 2.053235 1.398249 38 H 4.333544 2.951742 3.191939 3.098640 2.174346 39 H 5.600802 4.816521 5.025593 7.310678 7.044812 40 H 5.040772 4.421329 3.863102 1.768849 1.104348 31 32 33 34 35 31 H 0.000000 32 O 3.297282 0.000000 33 C 3.801629 1.326692 0.000000 34 O 3.553774 2.253607 1.278338 0.000000 35 O 4.962653 2.234238 1.277965 2.236848 0.000000 36 Na 5.698423 3.997200 2.670557 2.331706 2.342039 37 O 2.091203 2.407972 3.300216 3.355352 4.500448 38 H 2.446257 1.200303 2.151133 2.500211 3.304782 39 H 7.084121 5.832064 5.308300 4.706197 5.808655 40 H 1.779159 3.456797 4.453053 4.655787 5.506328 36 37 38 39 40 36 Na 0.000000 37 O 5.650849 0.000000 38 H 4.666473 1.216393 0.000000 39 H 5.222987 5.926847 5.698749 0.000000 40 H 6.816514 2.079367 2.619655 7.958807 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4814326 0.2570127 0.2262223 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1565.4001585774 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02006 SCF Done: E(RB3LYP) = -1025.88122282 A.U. after 11 cycles Convg = 0.5354D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000125587 0.000011109 -0.000003703 2 6 -0.000046046 0.000022186 -0.000028717 3 6 -0.000015435 0.000025974 -0.000029200 4 1 0.000020998 -0.000052418 -0.000000351 5 1 -0.000005118 0.000004074 0.000002650 6 6 0.000023565 -0.000001340 0.000005457 7 1 0.000006360 0.000000573 -0.000000121 8 6 0.000013636 0.000003216 -0.000000527 9 1 0.000002309 0.000001284 -0.000000278 10 1 0.000000549 0.000002899 0.000002535 11 1 0.000004060 0.000001154 0.000000437 12 6 -0.000024742 -0.000051670 -0.000006363 13 1 0.000003077 -0.000008827 0.000003310 14 1 -0.000010076 0.000002390 -0.000013445 15 1 -0.000044888 0.000060396 -0.000062786 16 6 -0.000017426 -0.000011535 0.000016779 17 6 -0.000015718 0.000008530 0.000002795 18 1 -0.000001226 0.000001336 0.000000230 19 1 -0.000005692 -0.000000897 -0.000003164 20 6 0.000010766 0.000001226 -0.000001881 21 1 -0.000001300 -0.000001055 -0.000000302 22 1 0.000000388 -0.000000605 -0.000003929 23 1 0.000001248 0.000000916 0.000000852 24 6 -0.000002509 -0.000028973 0.000006970 25 1 -0.000002585 -0.000007688 0.000000335 26 1 -0.000003431 -0.000002237 0.000001571 27 1 -0.000017756 0.000047026 0.000030720 28 8 0.000288627 0.000062887 0.000026181 29 1 -0.000393761 0.000267517 0.000151797 30 6 -0.000233283 -0.000301847 -0.000327456 31 1 0.000075101 -0.000052033 0.000007415 32 8 -0.000052042 0.000084992 0.000016996 33 6 0.000052467 -0.000060179 0.000018412 34 8 -0.000058362 0.000054547 -0.000048573 35 8 -0.000030606 -0.000016134 0.000008243 36 11 0.000003183 -0.000000661 -0.000000372 37 8 0.000111979 0.000232033 0.000154664 38 1 0.000024142 -0.000051600 -0.000132224 39 1 0.000003072 -0.000002005 -0.000002409 40 1 0.000462062 -0.000244559 0.000207448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462062 RMS 0.000095626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000555607 RMS 0.000069732 Search for a saddle point. Step number 3 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02184 0.00094 0.00101 0.00173 0.00203 Eigenvalues --- 0.00216 0.00241 0.00283 0.00342 0.00403 Eigenvalues --- 0.00433 0.00536 0.00559 0.00612 0.00804 Eigenvalues --- 0.01041 0.01483 0.01505 0.01561 0.01841 Eigenvalues --- 0.02184 0.02334 0.02995 0.03318 0.03634 Eigenvalues --- 0.03801 0.03911 0.03970 0.04001 0.04252 Eigenvalues --- 0.04324 0.04448 0.04476 0.04554 0.04646 Eigenvalues --- 0.04690 0.04730 0.04914 0.05563 0.05828 Eigenvalues --- 0.06416 0.06641 0.07044 0.07163 0.07391 Eigenvalues --- 0.07533 0.08214 0.08345 0.08604 0.08617 Eigenvalues --- 0.09530 0.09724 0.09964 0.10460 0.11797 Eigenvalues --- 0.12002 0.12537 0.12643 0.13595 0.13998 Eigenvalues --- 0.14067 0.14321 0.14626 0.14933 0.15193 Eigenvalues --- 0.15237 0.15370 0.15663 0.16643 0.16900 Eigenvalues --- 0.17062 0.17471 0.18360 0.18512 0.21286 Eigenvalues --- 0.22717 0.23460 0.24863 0.26057 0.26115 Eigenvalues --- 0.26316 0.26685 0.26972 0.28556 0.30159 Eigenvalues --- 0.30297 0.30460 0.30813 0.31736 0.32824 Eigenvalues --- 0.32919 0.33075 0.33577 0.33625 0.33660 Eigenvalues --- 0.33697 0.33791 0.33872 0.33930 0.33974 Eigenvalues --- 0.34129 0.34194 0.34364 0.34726 0.34877 Eigenvalues --- 0.35523 0.35627 0.36888 0.39183 0.39827 Eigenvalues --- 0.40753 0.46791 0.63588 0.763971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68928 -0.65285 -0.19844 -0.10812 0.07528 A69 A64 R21 A67 A66 1 0.07444 -0.07259 -0.06045 0.05940 -0.04904 RFO step: Lambda0=3.919087508D-09 Lambda=-7.23891947D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03243079 RMS(Int)= 0.00163248 Iteration 2 RMS(Cart)= 0.00180523 RMS(Int)= 0.00021232 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00021230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 -0.00016 0.00000 -0.00073 -0.00041 2.90867 R2 2.90704 -0.00012 0.00000 -0.00074 -0.00057 2.90647 R3 2.27069 -0.00026 0.00000 0.00000 0.00019 2.27088 R4 2.91737 0.00000 0.00000 -0.00027 -0.00028 2.91709 R5 2.91772 0.00000 0.00000 -0.00009 -0.00009 2.91763 R6 2.88889 0.00000 0.00000 0.00034 0.00038 2.88927 R7 2.06802 -0.00006 0.00000 -0.00018 -0.00007 2.06795 R8 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06644 R9 2.88706 0.00002 0.00000 -0.00006 -0.00009 2.88697 R10 4.77284 0.00000 0.00000 -0.00150 -0.00137 4.77147 R11 2.06693 0.00000 0.00000 0.00004 0.00004 2.06697 R12 2.88748 0.00004 0.00000 0.00007 0.00001 2.88749 R13 2.06558 0.00000 0.00000 -0.00001 -0.00001 2.06557 R14 2.06343 0.00000 0.00000 0.00002 0.00002 2.06345 R15 2.05555 0.00000 0.00000 0.00016 0.00016 2.05571 R16 2.06276 0.00000 0.00000 0.00001 0.00001 2.06278 R17 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 R18 2.06024 0.00001 0.00000 -0.00009 -0.00009 2.06015 R19 2.06011 0.00009 0.00000 0.00032 0.00022 2.06033 R20 4.55490 0.00002 0.00000 0.00907 0.00914 4.56404 R21 5.53236 -0.00003 0.00000 -0.05551 -0.05581 5.47655 R22 2.91684 0.00000 0.00000 -0.00052 -0.00052 2.91632 R23 2.91572 0.00000 0.00000 0.00020 0.00020 2.91591 R24 2.89123 -0.00001 0.00000 0.00021 0.00022 2.89144 R25 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06576 R27 2.06352 0.00000 0.00000 0.00002 0.00002 2.06354 R28 2.05504 0.00000 0.00000 0.00016 0.00016 2.05520 R29 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06252 R30 2.06313 0.00000 0.00000 0.00000 0.00000 2.06314 R31 2.06066 0.00000 0.00000 -0.00009 -0.00009 2.06056 R32 2.05871 0.00008 0.00000 0.00018 0.00009 2.05880 R33 4.91240 0.00004 0.00000 0.01372 0.01359 4.92599 R34 4.94692 0.00031 0.00000 0.09983 0.10092 5.04784 R35 5.47820 -0.00040 0.00000 -0.00107 -0.00255 5.47565 R36 4.32475 0.00006 0.00000 -0.00613 -0.00552 4.31923 R37 2.07794 -0.00004 0.00000 -0.00106 -0.00105 2.07689 R38 2.08233 0.00000 0.00000 0.00019 0.00019 2.08252 R39 2.64231 0.00005 0.00000 -0.00040 -0.00037 2.64194 R40 2.08691 -0.00056 0.00000 0.00061 0.00061 2.08752 R41 2.50708 -0.00004 0.00000 0.00000 0.00000 2.50708 R42 2.26824 0.00000 0.00000 0.00291 0.00277 2.27102 R43 2.41571 -0.00007 0.00000 0.00000 0.00012 2.41583 R44 2.41500 -0.00003 0.00000 0.00009 0.00008 2.41508 R45 5.04662 -0.00001 0.00000 0.00095 0.00093 5.04755 R46 4.40629 0.00001 0.00000 -0.00079 -0.00076 4.40552 R47 4.42581 0.00001 0.00000 0.00235 0.00236 4.42817 R48 2.29865 -0.00002 0.00000 -0.00238 -0.00250 2.29615 A1 2.15216 0.00007 0.00000 0.00124 0.00110 2.15326 A2 2.06926 -0.00007 0.00000 -0.00106 -0.00083 2.06843 A3 2.06165 0.00000 0.00000 -0.00014 -0.00022 2.06143 A4 1.89368 0.00000 0.00000 0.00165 0.00164 1.89532 A5 1.87304 0.00003 0.00000 -0.00107 -0.00120 1.87184 A6 1.88306 -0.00006 0.00000 -0.00086 -0.00062 1.88244 A7 1.96322 -0.00003 0.00000 -0.00001 0.00012 1.96334 A8 1.92888 0.00004 0.00000 -0.00046 -0.00063 1.92826 A9 1.91921 0.00002 0.00000 0.00071 0.00066 1.91987 A10 1.88103 0.00001 0.00000 0.00012 0.00006 1.88109 A11 1.86190 -0.00001 0.00000 -0.00012 -0.00009 1.86182 A12 1.99310 0.00001 0.00000 0.00055 0.00054 1.99364 A13 1.87226 0.00000 0.00000 0.00006 0.00006 1.87232 A14 1.91631 -0.00003 0.00000 -0.00083 -0.00074 1.91556 A15 1.93437 0.00002 0.00000 0.00022 0.00017 1.93453 A16 1.94127 0.00003 0.00000 0.00035 0.00030 1.94156 A17 1.92403 -0.00007 0.00000 -0.00089 -0.00078 1.92325 A18 1.90480 0.00001 0.00000 0.00003 0.00002 1.90481 A19 1.93665 0.00003 0.00000 0.00020 0.00015 1.93679 A20 1.85241 -0.00001 0.00000 0.00006 0.00007 1.85249 A21 1.90282 0.00002 0.00000 0.00029 0.00028 1.90310 A22 1.86901 0.00000 0.00000 0.00056 0.00056 1.86957 A23 1.97967 0.00000 0.00000 -0.00046 -0.00046 1.97921 A24 1.93927 0.00000 0.00000 -0.00043 -0.00043 1.93885 A25 1.88178 0.00000 0.00000 0.00023 0.00023 1.88202 A26 1.88747 0.00000 0.00000 0.00028 0.00028 1.88774 A27 1.90341 0.00000 0.00000 -0.00012 -0.00013 1.90328 A28 1.86988 0.00000 0.00000 0.00016 0.00011 1.86999 A29 1.95275 -0.00001 0.00000 0.00009 0.00011 1.95286 A30 1.93201 -0.00001 0.00000 -0.00075 -0.00063 1.93138 A31 1.88783 0.00001 0.00000 0.00032 0.00033 1.88816 A32 1.89567 0.00001 0.00000 0.00067 0.00056 1.89623 A33 1.92353 0.00000 0.00000 -0.00043 -0.00041 1.92312 A34 1.88886 -0.00001 0.00000 0.00188 0.00189 1.89075 A35 1.88494 0.00004 0.00000 -0.00190 -0.00195 1.88300 A36 1.88022 -0.00006 0.00000 -0.00001 0.00009 1.88031 A37 1.96060 -0.00003 0.00000 -0.00058 -0.00053 1.96007 A38 1.93347 0.00004 0.00000 0.00024 0.00018 1.93365 A39 1.91320 0.00002 0.00000 0.00034 0.00030 1.91350 A40 1.99228 -0.00001 0.00000 -0.00041 -0.00040 1.99188 A41 1.90712 -0.00002 0.00000 -0.00016 -0.00012 1.90699 A42 1.93844 0.00002 0.00000 0.00009 0.00005 1.93849 A43 1.89192 0.00001 0.00000 0.00037 0.00035 1.89227 A44 1.86351 -0.00001 0.00000 0.00015 0.00017 1.86368 A45 1.86575 0.00000 0.00000 -0.00001 -0.00001 1.86573 A46 1.87123 0.00000 0.00000 0.00029 0.00029 1.87153 A47 1.97805 0.00000 0.00000 -0.00043 -0.00043 1.97763 A48 1.93720 0.00000 0.00000 -0.00020 -0.00020 1.93701 A49 1.88239 0.00000 0.00000 0.00016 0.00016 1.88254 A50 1.88744 0.00000 0.00000 0.00031 0.00031 1.88774 A51 1.90445 0.00000 0.00000 -0.00008 -0.00008 1.90437 A52 1.87607 0.00001 0.00000 0.00012 0.00009 1.87616 A53 1.95093 0.00000 0.00000 0.00014 0.00014 1.95107 A54 1.94475 -0.00005 0.00000 -0.00022 -0.00016 1.94460 A55 1.89021 0.00000 0.00000 0.00007 0.00007 1.89029 A56 1.90563 0.00003 0.00000 -0.00032 -0.00036 1.90527 A57 1.89508 0.00001 0.00000 0.00020 0.00020 1.89528 A58 1.87561 -0.00007 0.00000 -0.00003 0.00018 1.87579 A59 1.91981 0.00034 0.00000 0.00370 0.00218 1.92199 A60 1.86322 -0.00004 0.00000 -0.00039 0.00030 1.86353 A61 1.97213 -0.00015 0.00000 0.00083 0.00100 1.97313 A62 1.87611 0.00004 0.00000 -0.00143 -0.00133 1.87478 A63 1.95204 -0.00012 0.00000 -0.00275 -0.00234 1.94970 A64 2.03522 -0.00015 0.00000 -0.00294 -0.00349 2.03173 A65 2.09049 -0.00003 0.00000 -0.00018 -0.00026 2.09024 A66 2.06168 0.00002 0.00000 0.00022 0.00027 2.06195 A67 2.13100 0.00002 0.00000 -0.00004 -0.00001 2.13100 A68 0.99811 -0.00002 0.00000 -0.00019 -0.00016 0.99795 A69 1.96073 -0.00007 0.00000 -0.00186 -0.00148 1.95925 A70 2.97161 0.00005 0.00000 0.00143 0.00211 2.97372 A71 3.15201 -0.00002 0.00000 -0.00088 -0.00093 3.15108 A72 3.14291 -0.00001 0.00000 -0.00068 -0.00068 3.14224 D1 0.70360 -0.00004 0.00000 -0.00913 -0.00906 0.69454 D2 -1.42196 -0.00002 0.00000 -0.00944 -0.00944 -1.43140 D3 2.79382 -0.00002 0.00000 -0.00924 -0.00924 2.78458 D4 -2.42156 -0.00002 0.00000 -0.01256 -0.01255 -2.43412 D5 1.73606 0.00001 0.00000 -0.01287 -0.01293 1.72313 D6 -0.33135 0.00000 0.00000 -0.01267 -0.01273 -0.34408 D7 -0.70991 0.00003 0.00000 0.00795 0.00788 -0.70203 D8 1.41670 0.00001 0.00000 0.00724 0.00721 1.42391 D9 -2.80129 0.00002 0.00000 0.00662 0.00657 -2.79473 D10 2.41532 0.00000 0.00000 0.01136 0.01136 2.42668 D11 -1.74125 -0.00001 0.00000 0.01065 0.01068 -1.73057 D12 0.32394 0.00000 0.00000 0.01003 0.01004 0.33398 D13 1.31522 -0.00001 0.00000 0.00315 0.00322 1.31844 D14 -2.96201 -0.00001 0.00000 0.00321 0.00327 -2.95874 D15 -0.81886 0.00001 0.00000 0.00376 0.00377 -0.81509 D16 -2.89858 0.00000 0.00000 0.00289 0.00287 -2.89570 D17 -0.89262 0.00000 0.00000 0.00295 0.00293 -0.88969 D18 1.25054 0.00002 0.00000 0.00351 0.00342 1.25396 D19 -0.74612 0.00003 0.00000 0.00346 0.00335 -0.74277 D20 1.25984 0.00003 0.00000 0.00353 0.00340 1.26324 D21 -2.88019 0.00005 0.00000 0.00408 0.00390 -2.87630 D22 -2.96563 0.00001 0.00000 -0.00215 -0.00222 -2.96785 D23 1.24375 0.00001 0.00000 -0.00255 -0.00262 1.24113 D24 -0.90791 0.00001 0.00000 -0.00171 -0.00178 -0.90969 D25 1.23609 0.00002 0.00000 -0.00348 -0.00353 1.23256 D26 -0.83772 0.00002 0.00000 -0.00388 -0.00393 -0.84165 D27 -2.98938 0.00002 0.00000 -0.00305 -0.00309 -2.99247 D28 -0.92175 -0.00003 0.00000 -0.00341 -0.00329 -0.92504 D29 -2.99556 -0.00003 0.00000 -0.00380 -0.00368 -2.99925 D30 1.13596 -0.00003 0.00000 -0.00297 -0.00285 1.13311 D31 -3.09839 0.00000 0.00000 0.00050 0.00045 -3.09795 D32 1.11855 0.00000 0.00000 -0.00005 -0.00008 1.11847 D33 -1.03428 0.00001 0.00000 0.00099 0.00083 -1.03345 D34 -1.03057 -0.00001 0.00000 0.00172 0.00170 -1.02887 D35 -3.09681 -0.00001 0.00000 0.00117 0.00118 -3.09564 D36 1.03354 0.00000 0.00000 0.00221 0.00209 1.03563 D37 1.14718 -0.00001 0.00000 0.00189 0.00188 1.14905 D38 -0.91907 -0.00001 0.00000 0.00134 0.00135 -0.91771 D39 -3.07190 0.00000 0.00000 0.00238 0.00226 -3.06964 D40 -1.13477 0.00000 0.00000 0.00097 0.00096 -1.13381 D41 1.02107 0.00001 0.00000 0.00084 0.00081 1.02188 D42 3.11046 -0.00001 0.00000 0.00068 0.00068 3.11115 D43 3.03376 0.00000 0.00000 0.00106 0.00106 3.03481 D44 -1.09359 0.00001 0.00000 0.00093 0.00090 -1.09268 D45 0.99581 -0.00001 0.00000 0.00076 0.00078 0.99659 D46 0.96846 0.00001 0.00000 0.00137 0.00135 0.96981 D47 3.12430 0.00001 0.00000 0.00124 0.00120 3.12549 D48 -1.06950 0.00000 0.00000 0.00108 0.00108 -1.06842 D49 -1.03034 -0.00002 0.00000 -0.00159 -0.00155 -1.03190 D50 1.09103 -0.00002 0.00000 -0.00151 -0.00147 1.08956 D51 -3.13813 -0.00001 0.00000 -0.00157 -0.00153 -3.13966 D52 1.12818 -0.00001 0.00000 -0.00163 -0.00162 1.12656 D53 -3.03363 -0.00001 0.00000 -0.00155 -0.00153 -3.03517 D54 -0.97960 -0.00001 0.00000 -0.00161 -0.00159 -0.98120 D55 -3.12093 0.00000 0.00000 -0.00127 -0.00128 -3.12220 D56 -0.99956 0.00000 0.00000 -0.00119 -0.00119 -1.00075 D57 1.05447 0.00000 0.00000 -0.00125 -0.00125 1.05322 D58 0.83364 0.00000 0.00000 -0.00190 -0.00188 0.83176 D59 -1.29610 0.00002 0.00000 -0.00169 -0.00171 -1.29781 D60 2.98262 0.00002 0.00000 -0.00193 -0.00195 2.98067 D61 -1.24577 -0.00002 0.00000 -0.00043 -0.00039 -1.24616 D62 2.90768 -0.00001 0.00000 -0.00022 -0.00022 2.90746 D63 0.90321 -0.00001 0.00000 -0.00046 -0.00046 0.90275 D64 2.89127 -0.00005 0.00000 -0.00063 -0.00053 2.89074 D65 0.76153 -0.00004 0.00000 -0.00043 -0.00036 0.76117 D66 -1.24294 -0.00004 0.00000 -0.00067 -0.00060 -1.24354 D67 2.94886 -0.00002 0.00000 0.00283 0.00285 2.95171 D68 -1.25925 -0.00001 0.00000 0.00297 0.00299 -1.25626 D69 0.89099 -0.00001 0.00000 0.00239 0.00241 0.89340 D70 -1.25262 -0.00001 0.00000 0.00357 0.00360 -1.24902 D71 0.82246 -0.00001 0.00000 0.00371 0.00374 0.82619 D72 2.97270 -0.00001 0.00000 0.00313 0.00316 2.97586 D73 0.90488 0.00003 0.00000 0.00373 0.00368 0.90856 D74 2.97996 0.00003 0.00000 0.00386 0.00382 2.98378 D75 -1.15298 0.00003 0.00000 0.00329 0.00324 -1.14974 D76 3.00335 -0.00002 0.00000 0.00017 0.00020 3.00355 D77 -1.20787 -0.00001 0.00000 0.00042 0.00043 -1.20743 D78 0.91612 -0.00004 0.00000 0.00061 0.00068 0.91680 D79 0.94046 0.00000 0.00000 -0.00224 -0.00224 0.93822 D80 3.01243 0.00001 0.00000 -0.00199 -0.00201 3.01042 D81 -1.14678 -0.00001 0.00000 -0.00180 -0.00176 -1.14854 D82 -1.23290 0.00000 0.00000 -0.00191 -0.00190 -1.23480 D83 0.83907 0.00001 0.00000 -0.00166 -0.00167 0.83740 D84 2.96306 -0.00001 0.00000 -0.00147 -0.00143 2.96163 D85 -2.91444 -0.00007 0.00000 -0.12793 -0.12734 -3.04178 D86 -0.81847 -0.00003 0.00000 -0.12482 -0.12491 -0.94337 D87 1.30142 -0.00017 0.00000 -0.12813 -0.12766 1.17376 D88 -0.05728 -0.00008 0.00000 0.00009 0.00029 -0.05699 D89 3.08183 0.00003 0.00000 0.00046 0.00046 3.08229 D90 -2.97773 -0.00007 0.00000 -0.01155 -0.01118 -2.98892 D91 -1.75537 -0.00005 0.00000 0.00088 0.00120 -1.75417 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.224141 0.001800 NO RMS Displacement 0.032246 0.001200 NO Predicted change in Energy=-3.846877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.014915 -1.693009 0.030717 2 6 0 -1.242063 -1.547859 1.353888 3 6 0 0.117790 -0.879552 1.058863 4 1 0 -0.063996 0.185499 0.885275 5 1 0 0.713031 -0.962731 1.972394 6 6 0 0.864469 -1.476821 -0.132636 7 1 0 1.153963 -2.513789 0.060437 8 6 0 -1.087373 -2.963092 1.951334 9 1 0 -0.702490 -2.843262 2.966134 10 1 0 -0.388482 -3.589997 1.401853 11 1 0 -2.051344 -3.471760 2.010937 12 6 0 -2.076032 -0.673165 2.290401 13 1 0 -1.497525 -0.540683 3.207483 14 1 0 -3.023544 -1.145162 2.551059 15 1 0 -2.253433 0.306322 1.845605 16 6 0 -1.350730 -2.093380 -1.297484 17 6 0 0.010799 -1.373506 -1.395704 18 1 0 -0.171447 -0.318419 -1.623071 19 1 0 0.531317 -1.799002 -2.257679 20 6 0 -1.203294 -3.629306 -1.309595 21 1 0 -0.916594 -3.918756 -2.322728 22 1 0 -0.436992 -3.993453 -0.629170 23 1 0 -2.151623 -4.114836 -1.072603 24 6 0 -2.278951 -1.656982 -2.432882 25 1 0 -1.744285 -1.812292 -3.372012 26 1 0 -3.194107 -2.249306 -2.457804 27 1 0 -2.548346 -0.605057 -2.344448 28 8 0 -3.195815 -1.470403 0.028767 29 1 0 -5.490646 -0.197195 0.526791 30 6 0 -4.996893 0.772877 0.374942 31 1 0 -4.698931 1.151294 1.366142 32 8 0 -2.743252 2.696884 -0.894056 33 6 0 -1.715072 3.055918 -0.136396 34 8 0 -1.385343 2.337040 0.867994 35 8 0 -1.081749 4.122035 -0.445584 36 11 0 0.357166 3.800220 1.375667 37 8 0 -3.918763 0.631467 -0.503805 38 1 0 -3.276755 1.657241 -0.613393 39 1 0 1.795470 -0.924849 -0.285357 40 1 0 -5.762670 1.461154 -0.025249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539204 0.000000 3 C 2.503443 1.543657 0.000000 4 H 2.839920 2.147550 1.094309 0.000000 5 H 3.427113 2.132444 1.093512 1.761826 0.000000 6 C 2.892105 2.579201 1.527721 2.159051 2.172181 7 H 3.273584 2.889114 2.177439 3.074076 2.501156 8 C 2.482381 1.543942 2.567112 3.478134 2.691347 9 H 3.414998 2.137415 2.857743 3.729751 2.554920 10 H 2.850239 2.213872 2.778572 3.824463 2.905404 11 H 2.662058 2.188160 3.511571 4.311869 3.733428 12 C 2.479917 1.528938 2.524310 2.599995 2.822030 13 H 3.418682 2.124965 2.709362 2.824004 2.567125 14 H 2.769403 2.183817 3.487862 3.647523 3.785516 15 H 2.710725 2.168557 2.765494 2.393839 3.229006 16 C 1.538037 2.709092 3.030231 3.407846 4.028595 17 C 2.498055 3.026603 2.506061 2.763867 3.464960 18 H 2.832470 3.394117 2.755231 2.560718 3.758298 19 H 3.425097 4.031299 3.466388 3.764412 4.315771 20 C 2.490866 3.380543 3.862125 4.546229 4.642669 21 H 3.420375 4.386866 4.662818 5.278553 5.462768 22 H 2.866589 3.249860 3.585194 4.460528 4.156436 23 H 2.664817 3.647538 4.490039 5.165690 5.235840 24 C 2.477970 3.927680 4.305932 4.394420 5.370325 25 H 3.415558 4.759862 4.895915 4.993899 5.943301 26 H 2.809395 4.339528 5.021139 5.186719 6.045466 27 H 2.666383 4.033973 4.331992 4.150673 5.422143 28 O 1.201700 2.362010 3.519969 3.644710 4.394826 29 H 3.816314 4.534186 5.674792 5.451926 6.415717 30 C 3.884749 4.521382 5.418326 4.993889 6.177979 31 H 4.132476 4.385830 5.236368 4.758846 5.841744 32 O 4.544979 5.032362 4.978991 4.080623 5.792686 33 C 4.761317 4.862041 4.502882 3.465424 5.147059 34 O 4.163975 3.917787 3.555601 2.524952 4.063417 35 O 5.908671 5.950756 5.358929 4.278238 5.909543 36 Na 6.132799 5.582110 4.696587 3.672066 4.813359 37 O 3.051809 3.919848 4.584634 4.121609 5.488765 38 H 3.637484 4.275843 4.555732 3.838469 5.428530 39 H 3.899872 3.507403 2.150253 2.461883 2.504106 40 H 4.898728 5.602862 6.421371 5.910265 7.197256 6 7 8 9 10 6 C 0.000000 7 H 1.093795 0.000000 8 C 3.218947 2.966640 0.000000 9 H 3.731608 3.463819 1.091931 0.000000 10 H 2.896559 2.310142 1.087836 1.761587 0.000000 11 H 4.132391 3.872487 1.091574 1.768281 1.774845 12 C 3.894037 4.335148 2.517177 2.655664 3.485004 13 H 4.196637 4.563709 2.759384 2.447896 3.713299 14 H 4.735912 5.052515 2.722737 2.905705 3.773784 15 H 4.100530 4.769717 3.472743 3.685225 4.342379 16 C 2.577619 2.879962 3.373511 4.377325 3.232987 17 C 1.527995 2.174263 3.864639 4.657746 3.591460 18 H 2.153233 3.067665 4.539779 5.264754 4.460997 19 H 2.174993 2.504450 4.657366 5.468179 4.176825 20 C 3.208437 2.945849 3.330306 4.376132 2.831504 21 H 3.732524 3.455520 4.382929 5.401350 3.776174 22 H 2.876418 2.279496 2.853706 3.784130 2.071276 23 H 4.115759 3.843700 3.406367 4.475297 3.083352 24 C 3.899317 4.328471 4.727275 5.748205 4.692079 25 H 4.172732 4.546829 5.485789 6.505407 5.271453 26 H 4.740799 5.031621 4.938453 5.998336 4.956404 27 H 4.159253 4.809764 5.113562 6.051365 5.254488 28 O 4.063496 4.473280 3.220235 4.090175 3.776131 29 H 6.516116 7.052300 5.391504 5.989866 6.189419 30 C 6.298757 6.980983 5.632657 6.183254 6.428582 31 H 6.332830 7.028091 5.505812 5.872647 6.407892 32 O 5.569131 6.576508 6.547787 7.054005 7.095140 33 C 5.215340 6.268313 6.401649 6.741760 6.949405 34 O 4.539653 5.534507 5.417916 5.630631 6.033945 35 O 5.935730 7.020586 7.479590 7.765244 7.960469 36 Na 5.511760 6.498571 6.939775 6.912909 7.427784 37 O 5.240415 5.995295 5.192815 5.870147 5.823673 38 H 5.215669 6.122320 5.720026 6.300347 6.319560 39 H 1.093050 1.748095 4.179474 4.526843 3.836578 40 H 7.249979 7.977928 6.733441 7.285724 7.512166 11 12 13 14 15 11 H 0.000000 12 C 2.812622 0.000000 13 H 3.213977 1.092365 0.000000 14 H 2.578752 1.090185 1.767773 0.000000 15 H 3.787093 1.090279 1.772999 1.788168 0.000000 16 C 3.651909 3.926321 4.767299 4.302175 4.056162 17 C 4.501146 4.293334 4.915076 4.983606 4.295888 18 H 5.165616 4.366756 5.014194 5.122629 4.093492 19 H 5.262066 5.361978 5.963855 6.015689 5.387407 20 C 3.430735 4.739242 5.479978 4.938515 5.152402 21 H 4.502012 5.758396 6.506312 5.990481 6.083866 22 H 3.138226 4.715364 5.269369 4.991680 5.283184 23 H 3.151479 4.812547 5.614405 4.765515 5.298390 24 C 4.805491 4.828921 5.802626 5.065180 4.707511 25 H 5.641299 5.785377 6.705791 6.096256 5.654315 26 H 4.771787 5.126379 6.155750 5.131953 5.092684 27 H 5.237783 4.659350 5.650868 4.948082 4.298154 28 O 3.040434 2.646599 3.721935 2.549003 2.710301 29 H 4.975365 3.872526 4.821733 3.329098 3.531622 30 C 5.419380 3.780403 4.689809 3.508342 3.147555 31 H 5.366386 3.326034 4.062305 3.079718 2.631411 32 O 6.853458 4.684355 5.371806 5.168046 3.668849 33 C 6.880021 4.463821 4.915729 5.155928 3.431973 34 O 5.957518 3.400239 3.710402 4.200255 2.415184 35 O 8.039921 5.609648 5.937904 6.363474 4.602396 36 Na 7.686754 5.173816 5.063484 6.104716 4.386729 37 O 5.162136 3.592396 4.583666 3.645549 2.898064 38 H 5.890279 3.912103 4.753485 4.234541 2.986443 39 H 5.153416 4.656866 4.815738 5.596132 4.738184 40 H 6.500279 4.848592 5.713962 4.575265 4.141072 16 17 18 19 20 16 C 0.000000 17 C 1.543252 0.000000 18 H 2.155737 1.094586 0.000000 19 H 2.133245 1.093154 1.757479 0.000000 20 C 1.543034 2.563215 3.482090 2.694021 0.000000 21 H 2.138129 2.863168 3.742619 2.567886 1.091978 22 H 2.211750 2.766264 3.816311 2.899186 1.087566 23 H 2.185929 3.506473 4.317047 3.737066 1.091436 24 C 1.530087 2.529635 2.624713 2.819304 2.511747 25 H 2.130155 2.679299 2.786444 2.533828 2.801388 26 H 2.183734 3.488052 3.682605 3.757873 2.680694 27 H 2.178422 2.835463 2.500439 3.304143 3.467877 28 O 2.356138 3.510112 3.633516 4.384898 3.228346 29 H 4.905344 5.945216 5.738508 6.825181 5.790776 30 C 4.930207 5.728798 5.335533 6.641262 6.050477 31 H 5.369661 6.015311 5.620814 7.013688 6.498706 32 O 5.004847 4.940093 4.029602 5.726714 6.524172 33 C 5.291138 4.917752 3.997390 5.754681 6.806653 34 O 4.931441 4.565270 3.838021 5.527229 6.353921 35 O 6.279288 5.683076 4.683242 6.398777 7.800293 36 Na 6.693068 5.879448 5.122015 6.677036 8.052547 37 O 3.827467 4.500762 4.024601 5.365302 5.116371 38 H 4.271383 4.539323 3.816493 5.399139 5.721147 39 H 3.505487 2.149236 2.454791 2.500455 4.166021 40 H 5.806764 6.576198 6.081257 7.431462 6.953433 21 22 23 24 25 21 H 0.000000 22 H 1.761742 0.000000 23 H 1.768207 1.775198 0.000000 24 C 2.642683 3.479265 2.812048 0.000000 25 H 2.494646 3.740275 3.279468 1.091766 0.000000 26 H 2.827078 3.740004 2.546714 1.090403 1.768824 27 H 3.693736 4.345253 3.754135 1.089468 1.777587 28 O 4.088865 3.796020 3.048997 2.633471 3.713371 29 H 6.549177 6.425514 5.390273 4.604957 5.643086 30 C 6.777734 6.672244 5.837866 4.601663 5.594838 31 H 7.322516 6.972360 6.337852 5.308041 6.321619 32 O 7.010312 7.081638 6.839695 4.641089 5.241265 33 C 7.352802 7.181221 7.244775 5.272877 5.845471 34 O 7.038140 6.573888 6.780840 5.257996 5.943353 35 O 8.258648 8.143129 8.329695 6.227333 6.649749 36 Na 8.653507 8.086494 8.656567 7.157877 7.645707 37 O 5.746827 5.790365 5.096440 3.412816 4.350507 38 H 6.291576 6.324148 5.898616 3.910272 4.690000 39 H 4.524340 3.810305 5.135690 4.663559 4.779630 40 H 7.596465 7.647241 6.725196 5.258875 6.169577 26 27 28 29 30 26 H 0.000000 27 H 1.770145 0.000000 28 O 2.605712 2.607718 0.000000 29 H 4.288713 4.131283 2.671204 0.000000 30 C 4.517530 3.910137 2.897589 1.099040 0.000000 31 H 5.333961 4.634464 3.304727 1.774752 1.102024 32 O 5.207050 3.611708 4.292166 4.235879 3.223517 33 C 5.976779 4.355752 4.765234 5.027676 4.030396 34 O 5.947027 4.508690 4.298689 4.836556 3.966484 35 O 7.007501 5.301130 5.997469 6.248170 5.217133 36 Na 7.993985 6.456602 6.497482 7.134201 6.231549 37 O 3.555572 2.606722 2.285638 2.054173 1.398056 38 H 4.320856 2.940259 3.193912 3.104878 2.172046 39 H 5.600856 4.817765 5.030828 7.367262 7.032387 40 H 5.126632 4.469876 3.896881 1.768860 1.104668 31 32 33 34 35 31 H 0.000000 32 O 3.364821 0.000000 33 C 3.845598 1.326691 0.000000 34 O 3.554435 2.253492 1.278400 0.000000 35 O 5.019129 2.234452 1.278006 2.236932 0.000000 36 Na 5.707978 3.997698 2.671046 2.331301 2.343287 37 O 2.091790 2.408333 3.296848 3.347988 4.498455 38 H 2.489402 1.201771 2.150041 2.496812 3.304756 39 H 7.015344 5.838447 5.309670 4.699756 5.811635 40 H 1.778629 3.376202 4.351859 4.552587 5.400739 36 37 38 39 40 36 Na 0.000000 37 O 5.644199 0.000000 38 H 4.664128 1.215071 0.000000 39 H 5.210950 5.926406 5.701075 0.000000 40 H 6.699715 2.077833 2.562057 7.930078 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4819461 0.2571592 0.2269876 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.2163846204 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88126255 A.U. after 12 cycles Convg = 0.6034D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000139445 -0.000008845 0.000003933 2 6 -0.000044249 0.000027393 -0.000035768 3 6 -0.000011149 0.000028126 -0.000030450 4 1 0.000014256 -0.000036623 -0.000001313 5 1 -0.000004380 0.000001676 -0.000000526 6 6 0.000022389 -0.000001380 0.000001228 7 1 0.000006794 0.000002060 -0.000003340 8 6 0.000008517 0.000002675 0.000002276 9 1 0.000004617 0.000002610 -0.000001555 10 1 0.000000400 0.000006446 0.000004369 11 1 0.000005790 0.000001958 0.000002740 12 6 -0.000013911 -0.000059894 0.000002002 13 1 0.000001701 -0.000004883 0.000000018 14 1 0.000013775 0.000001184 -0.000012006 15 1 0.000044068 -0.000046563 -0.000018593 16 6 -0.000030771 -0.000023690 0.000009210 17 6 -0.000013156 0.000011385 0.000008216 18 1 -0.000002349 0.000000868 -0.000001100 19 1 -0.000010774 -0.000002887 -0.000004579 20 6 0.000007397 -0.000002398 -0.000002662 21 1 -0.000003873 -0.000000706 0.000000052 22 1 -0.000000448 -0.000001527 -0.000006656 23 1 -0.000000182 0.000001085 0.000001152 24 6 -0.000007378 -0.000028021 0.000010120 25 1 -0.000006127 -0.000006466 0.000001761 26 1 -0.000005344 -0.000003096 0.000003055 27 1 -0.000009078 0.000037772 0.000015872 28 8 0.000367170 0.000072017 0.000084777 29 1 -0.000338849 0.000087619 0.000090438 30 6 -0.000532311 0.000183845 -0.000273049 31 1 0.000093599 0.000076355 -0.000046409 32 8 -0.000029068 -0.000000499 0.000005808 33 6 0.000060846 -0.000039659 0.000021867 34 8 -0.000058183 0.000061797 0.000008899 35 8 -0.000038800 -0.000045901 0.000004386 36 11 -0.000003329 0.000009260 -0.000005331 37 8 0.000048474 0.000178291 -0.000113592 38 1 0.000086060 -0.000026898 0.000039191 39 1 0.000002070 -0.000001669 -0.000006354 40 1 0.000515230 -0.000452818 0.000241909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532311 RMS 0.000105324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000725824 RMS 0.000073445 Search for a saddle point. Step number 4 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02184 0.00072 0.00101 0.00173 0.00207 Eigenvalues --- 0.00216 0.00239 0.00285 0.00348 0.00409 Eigenvalues --- 0.00434 0.00538 0.00560 0.00612 0.00804 Eigenvalues --- 0.01046 0.01483 0.01505 0.01561 0.01838 Eigenvalues --- 0.02184 0.02333 0.02982 0.03310 0.03634 Eigenvalues --- 0.03800 0.03911 0.03970 0.04000 0.04252 Eigenvalues --- 0.04324 0.04447 0.04476 0.04554 0.04646 Eigenvalues --- 0.04690 0.04730 0.04914 0.05563 0.05828 Eigenvalues --- 0.06416 0.06641 0.07042 0.07163 0.07390 Eigenvalues --- 0.07500 0.08214 0.08344 0.08586 0.08614 Eigenvalues --- 0.09492 0.09723 0.09964 0.10460 0.11797 Eigenvalues --- 0.12002 0.12537 0.12643 0.13572 0.13998 Eigenvalues --- 0.14063 0.14321 0.14626 0.14929 0.15187 Eigenvalues --- 0.15203 0.15368 0.15661 0.16634 0.16900 Eigenvalues --- 0.17059 0.17470 0.18355 0.18512 0.21278 Eigenvalues --- 0.22673 0.23459 0.24700 0.26055 0.26112 Eigenvalues --- 0.26316 0.26685 0.26971 0.28539 0.30159 Eigenvalues --- 0.30286 0.30456 0.30794 0.31721 0.32824 Eigenvalues --- 0.32918 0.33072 0.33575 0.33625 0.33660 Eigenvalues --- 0.33695 0.33791 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34725 0.34877 Eigenvalues --- 0.35523 0.35630 0.36801 0.39152 0.39825 Eigenvalues --- 0.40746 0.46789 0.63586 0.762871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68936 -0.65263 -0.19984 -0.10496 0.07526 A69 A64 R21 A67 A66 1 0.07397 -0.07200 -0.06051 0.05936 -0.04907 RFO step: Lambda0=2.648592640D-08 Lambda=-2.69722394D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01890698 RMS(Int)= 0.00027654 Iteration 2 RMS(Cart)= 0.00044902 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90867 -0.00005 0.00000 -0.00035 -0.00032 2.90836 R2 2.90647 0.00012 0.00000 0.00013 0.00014 2.90661 R3 2.27088 -0.00013 0.00000 -0.00026 -0.00024 2.27064 R4 2.91709 0.00001 0.00000 0.00020 0.00020 2.91729 R5 2.91763 -0.00001 0.00000 0.00005 0.00005 2.91767 R6 2.88927 -0.00011 0.00000 -0.00037 -0.00036 2.88891 R7 2.06795 0.00005 0.00000 -0.00007 -0.00006 2.06789 R8 2.06644 0.00000 0.00000 0.00004 0.00004 2.06647 R9 2.88697 0.00000 0.00000 0.00003 0.00003 2.88701 R10 4.77147 0.00009 0.00000 -0.00924 -0.00923 4.76224 R11 2.06697 0.00000 0.00000 -0.00003 -0.00003 2.06694 R12 2.88749 -0.00002 0.00000 -0.00001 -0.00002 2.88748 R13 2.06557 0.00000 0.00000 0.00001 0.00001 2.06557 R14 2.06345 0.00000 0.00000 -0.00002 -0.00002 2.06344 R15 2.05571 -0.00001 0.00000 -0.00010 -0.00010 2.05562 R16 2.06278 0.00000 0.00000 -0.00001 -0.00001 2.06276 R17 2.06427 0.00000 0.00000 -0.00004 -0.00004 2.06423 R18 2.06015 -0.00001 0.00000 0.00001 0.00001 2.06016 R19 2.06033 -0.00012 0.00000 -0.00009 -0.00010 2.06023 R20 4.56404 -0.00009 0.00000 0.00826 0.00827 4.57230 R21 5.47655 0.00000 0.00000 0.01797 0.01794 5.49448 R22 2.91632 -0.00001 0.00000 0.00040 0.00040 2.91672 R23 2.91591 0.00000 0.00000 -0.00006 -0.00006 2.91585 R24 2.89144 0.00000 0.00000 -0.00020 -0.00020 2.89125 R25 2.06847 0.00000 0.00000 -0.00004 -0.00004 2.06842 R26 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R27 2.06354 0.00000 0.00000 -0.00001 -0.00001 2.06353 R28 2.05520 0.00000 0.00000 -0.00009 -0.00009 2.05511 R29 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06251 R30 2.06314 0.00000 0.00000 0.00001 0.00001 2.06315 R31 2.06056 0.00000 0.00000 0.00010 0.00010 2.06067 R32 2.05880 -0.00006 0.00000 0.00001 0.00000 2.05880 R33 4.92599 -0.00016 0.00000 -0.03232 -0.03234 4.89365 R34 5.04784 0.00027 0.00000 0.08061 0.08072 5.12856 R35 5.47565 -0.00007 0.00000 0.02540 0.02526 5.50091 R36 4.31923 0.00003 0.00000 0.00769 0.00774 4.32697 R37 2.07689 0.00009 0.00000 0.00020 0.00020 2.07709 R38 2.08252 0.00001 0.00000 0.00026 0.00026 2.08278 R39 2.64194 0.00001 0.00000 0.00016 0.00016 2.64211 R40 2.08752 -0.00073 0.00000 -0.00170 -0.00170 2.08582 R41 2.50708 0.00003 0.00000 0.00026 0.00026 2.50735 R42 2.27102 -0.00001 0.00000 -0.00307 -0.00308 2.26794 R43 2.41583 -0.00005 0.00000 -0.00026 -0.00025 2.41558 R44 2.41508 -0.00005 0.00000 -0.00021 -0.00021 2.41487 R45 5.04755 0.00001 0.00000 -0.00097 -0.00099 5.04656 R46 4.40552 -0.00001 0.00000 0.00071 0.00072 4.40624 R47 4.42817 -0.00001 0.00000 -0.00161 -0.00161 4.42656 R48 2.29615 0.00001 0.00000 0.00322 0.00320 2.29935 A1 2.15326 -0.00001 0.00000 -0.00068 -0.00069 2.15256 A2 2.06843 -0.00018 0.00000 0.00030 0.00032 2.06875 A3 2.06143 0.00018 0.00000 0.00034 0.00033 2.06176 A4 1.89532 -0.00002 0.00000 -0.00091 -0.00091 1.89441 A5 1.87184 0.00004 0.00000 0.00127 0.00126 1.87310 A6 1.88244 -0.00002 0.00000 -0.00012 -0.00009 1.88235 A7 1.96334 0.00001 0.00000 -0.00025 -0.00024 1.96310 A8 1.92826 0.00005 0.00000 0.00043 0.00041 1.92867 A9 1.91987 -0.00007 0.00000 -0.00041 -0.00041 1.91946 A10 1.88109 -0.00002 0.00000 0.00007 0.00006 1.88115 A11 1.86182 0.00001 0.00000 -0.00006 -0.00006 1.86176 A12 1.99364 -0.00001 0.00000 -0.00036 -0.00036 1.99328 A13 1.87232 0.00000 0.00000 -0.00009 -0.00009 1.87223 A14 1.91556 0.00004 0.00000 0.00047 0.00048 1.91604 A15 1.93453 -0.00002 0.00000 -0.00002 -0.00003 1.93450 A16 1.94156 -0.00002 0.00000 -0.00017 -0.00017 1.94139 A17 1.92325 0.00002 0.00000 0.00026 0.00027 1.92352 A18 1.90481 0.00001 0.00000 0.00008 0.00007 1.90488 A19 1.93679 -0.00001 0.00000 -0.00007 -0.00007 1.93672 A20 1.85249 0.00000 0.00000 -0.00001 -0.00001 1.85248 A21 1.90310 -0.00001 0.00000 -0.00010 -0.00010 1.90300 A22 1.86957 0.00000 0.00000 -0.00029 -0.00029 1.86928 A23 1.97921 0.00000 0.00000 0.00019 0.00019 1.97940 A24 1.93885 0.00000 0.00000 0.00028 0.00028 1.93913 A25 1.88202 0.00000 0.00000 -0.00017 -0.00017 1.88185 A26 1.88774 0.00000 0.00000 -0.00016 -0.00016 1.88758 A27 1.90328 0.00000 0.00000 0.00011 0.00011 1.90339 A28 1.86999 0.00001 0.00000 0.00027 0.00027 1.87026 A29 1.95286 -0.00001 0.00000 -0.00020 -0.00020 1.95266 A30 1.93138 -0.00003 0.00000 -0.00007 -0.00006 1.93132 A31 1.88816 0.00001 0.00000 -0.00010 -0.00010 1.88806 A32 1.89623 0.00002 0.00000 -0.00017 -0.00018 1.89605 A33 1.92312 0.00001 0.00000 0.00026 0.00026 1.92339 A34 1.89075 -0.00003 0.00000 -0.00088 -0.00088 1.88987 A35 1.88300 -0.00004 0.00000 0.00095 0.00094 1.88394 A36 1.88031 0.00012 0.00000 0.00008 0.00009 1.88040 A37 1.96007 0.00006 0.00000 0.00012 0.00012 1.96020 A38 1.93365 -0.00005 0.00000 -0.00007 -0.00008 1.93357 A39 1.91350 -0.00005 0.00000 -0.00017 -0.00018 1.91333 A40 1.99188 0.00002 0.00000 0.00024 0.00024 1.99212 A41 1.90699 0.00001 0.00000 0.00012 0.00013 1.90712 A42 1.93849 -0.00001 0.00000 0.00002 0.00002 1.93850 A43 1.89227 -0.00002 0.00000 -0.00027 -0.00028 1.89199 A44 1.86368 0.00000 0.00000 -0.00021 -0.00021 1.86347 A45 1.86573 0.00000 0.00000 0.00009 0.00008 1.86582 A46 1.87153 0.00000 0.00000 -0.00026 -0.00026 1.87127 A47 1.97763 0.00000 0.00000 0.00035 0.00035 1.97798 A48 1.93701 0.00000 0.00000 0.00005 0.00005 1.93706 A49 1.88254 0.00000 0.00000 -0.00010 -0.00010 1.88244 A50 1.88774 0.00000 0.00000 -0.00013 -0.00013 1.88761 A51 1.90437 0.00000 0.00000 0.00006 0.00006 1.90442 A52 1.87616 -0.00002 0.00000 -0.00011 -0.00011 1.87605 A53 1.95107 0.00000 0.00000 -0.00010 -0.00010 1.95097 A54 1.94460 0.00006 0.00000 -0.00013 -0.00012 1.94448 A55 1.89029 0.00000 0.00000 -0.00015 -0.00015 1.89014 A56 1.90527 -0.00005 0.00000 0.00058 0.00057 1.90584 A57 1.89528 0.00000 0.00000 -0.00007 -0.00007 1.89521 A58 1.87579 0.00007 0.00000 0.00046 0.00048 1.87627 A59 1.92199 0.00017 0.00000 0.00368 0.00354 1.92553 A60 1.86353 -0.00003 0.00000 -0.00115 -0.00108 1.86245 A61 1.97313 -0.00017 0.00000 -0.00075 -0.00074 1.97239 A62 1.87478 0.00002 0.00000 -0.00086 -0.00085 1.87393 A63 1.94970 -0.00006 0.00000 -0.00145 -0.00141 1.94829 A64 2.03173 0.00018 0.00000 -0.00090 -0.00095 2.03078 A65 2.09024 0.00007 0.00000 0.00004 0.00006 2.09029 A66 2.06195 -0.00006 0.00000 -0.00040 -0.00040 2.06155 A67 2.13100 -0.00001 0.00000 0.00036 0.00035 2.13134 A68 0.99795 -0.00002 0.00000 0.00011 0.00011 0.99806 A69 1.95925 0.00018 0.00000 -0.00211 -0.00207 1.95718 A70 2.97372 -0.00015 0.00000 -0.00115 -0.00109 2.97263 A71 3.15108 0.00006 0.00000 0.00029 0.00026 3.15134 A72 3.14224 0.00001 0.00000 -0.01462 -0.01462 3.12762 D1 0.69454 0.00009 0.00000 0.00533 0.00534 0.69988 D2 -1.43140 0.00006 0.00000 0.00541 0.00541 -1.42599 D3 2.78458 0.00013 0.00000 0.00527 0.00527 2.78984 D4 -2.43412 0.00008 0.00000 0.00860 0.00860 -2.42552 D5 1.72313 0.00006 0.00000 0.00867 0.00867 1.73180 D6 -0.34408 0.00012 0.00000 0.00853 0.00852 -0.33556 D7 -0.70203 -0.00005 0.00000 -0.00432 -0.00432 -0.70635 D8 1.42391 -0.00001 0.00000 -0.00413 -0.00414 1.41977 D9 -2.79473 -0.00004 0.00000 -0.00379 -0.00379 -2.79852 D10 2.42668 -0.00004 0.00000 -0.00757 -0.00757 2.41911 D11 -1.73057 -0.00001 0.00000 -0.00739 -0.00738 -1.73796 D12 0.33398 -0.00003 0.00000 -0.00704 -0.00704 0.32694 D13 1.31844 -0.00002 0.00000 -0.00222 -0.00221 1.31623 D14 -2.95874 -0.00003 0.00000 -0.00233 -0.00232 -2.96106 D15 -0.81509 -0.00006 0.00000 -0.00263 -0.00263 -0.81772 D16 -2.89570 0.00002 0.00000 -0.00138 -0.00139 -2.89709 D17 -0.88969 0.00001 0.00000 -0.00149 -0.00149 -0.89119 D18 1.25396 -0.00001 0.00000 -0.00180 -0.00181 1.25215 D19 -0.74277 -0.00002 0.00000 -0.00178 -0.00179 -0.74456 D20 1.26324 -0.00003 0.00000 -0.00188 -0.00189 1.26134 D21 -2.87630 -0.00005 0.00000 -0.00219 -0.00221 -2.87851 D22 -2.96785 0.00001 0.00000 0.00083 0.00082 -2.96703 D23 1.24113 0.00002 0.00000 0.00111 0.00111 1.24224 D24 -0.90969 0.00001 0.00000 0.00061 0.00060 -0.90909 D25 1.23256 0.00000 0.00000 0.00126 0.00126 1.23382 D26 -0.84165 0.00001 0.00000 0.00155 0.00155 -0.84010 D27 -2.99247 0.00000 0.00000 0.00105 0.00105 -2.99142 D28 -0.92504 -0.00002 0.00000 0.00119 0.00120 -0.92384 D29 -2.99925 -0.00002 0.00000 0.00148 0.00149 -2.99776 D30 1.13311 -0.00002 0.00000 0.00098 0.00099 1.13410 D31 -3.09795 0.00000 0.00000 0.00098 0.00098 -3.09697 D32 1.11847 0.00000 0.00000 0.00105 0.00105 1.11952 D33 -1.03345 0.00001 0.00000 0.00090 0.00089 -1.03256 D34 -1.02887 0.00000 0.00000 0.00006 0.00006 -1.02881 D35 -3.09564 -0.00001 0.00000 0.00013 0.00013 -3.09551 D36 1.03563 0.00001 0.00000 -0.00002 -0.00003 1.03559 D37 1.14905 0.00000 0.00000 -0.00025 -0.00025 1.14880 D38 -0.91771 0.00000 0.00000 -0.00018 -0.00018 -0.91790 D39 -3.06964 0.00001 0.00000 -0.00033 -0.00034 -3.06998 D40 -1.13381 0.00000 0.00000 -0.00021 -0.00021 -1.13402 D41 1.02188 0.00000 0.00000 -0.00023 -0.00023 1.02164 D42 3.11115 0.00001 0.00000 -0.00015 -0.00015 3.11100 D43 3.03481 0.00001 0.00000 -0.00040 -0.00040 3.03442 D44 -1.09268 0.00000 0.00000 -0.00041 -0.00042 -1.09310 D45 0.99659 0.00001 0.00000 -0.00033 -0.00033 0.99626 D46 0.96981 -0.00001 0.00000 -0.00057 -0.00057 0.96924 D47 3.12549 -0.00002 0.00000 -0.00058 -0.00059 3.12491 D48 -1.06842 -0.00001 0.00000 -0.00050 -0.00050 -1.06892 D49 -1.03190 0.00003 0.00000 0.00112 0.00112 -1.03077 D50 1.08956 0.00002 0.00000 0.00102 0.00102 1.09058 D51 -3.13966 0.00002 0.00000 0.00121 0.00121 -3.13844 D52 1.12656 0.00002 0.00000 0.00104 0.00104 1.12761 D53 -3.03517 0.00001 0.00000 0.00094 0.00094 -3.03422 D54 -0.98120 0.00001 0.00000 0.00114 0.00114 -0.98006 D55 -3.12220 0.00001 0.00000 0.00093 0.00093 -3.12127 D56 -1.00075 0.00000 0.00000 0.00083 0.00083 -0.99992 D57 1.05322 0.00000 0.00000 0.00102 0.00102 1.05424 D58 0.83176 -0.00003 0.00000 0.00076 0.00076 0.83252 D59 -1.29781 -0.00004 0.00000 0.00065 0.00064 -1.29716 D60 2.98067 -0.00003 0.00000 0.00079 0.00079 2.98145 D61 -1.24616 0.00001 0.00000 0.00009 0.00010 -1.24606 D62 2.90746 0.00000 0.00000 -0.00002 -0.00002 2.90744 D63 0.90275 0.00001 0.00000 0.00012 0.00012 0.90287 D64 2.89074 0.00007 0.00000 0.00029 0.00030 2.89104 D65 0.76117 0.00006 0.00000 0.00017 0.00018 0.76135 D66 -1.24354 0.00006 0.00000 0.00031 0.00032 -1.24322 D67 2.95171 0.00004 0.00000 -0.00141 -0.00140 2.95030 D68 -1.25626 0.00003 0.00000 -0.00150 -0.00150 -1.25776 D69 0.89340 0.00004 0.00000 -0.00112 -0.00112 0.89228 D70 -1.24902 0.00001 0.00000 -0.00181 -0.00180 -1.25083 D71 0.82619 0.00001 0.00000 -0.00190 -0.00190 0.82430 D72 2.97586 0.00001 0.00000 -0.00152 -0.00152 2.97434 D73 0.90856 -0.00005 0.00000 -0.00194 -0.00195 0.90662 D74 2.98378 -0.00005 0.00000 -0.00203 -0.00204 2.98174 D75 -1.14974 -0.00005 0.00000 -0.00166 -0.00166 -1.15141 D76 3.00355 0.00002 0.00000 -0.00036 -0.00036 3.00320 D77 -1.20743 0.00001 0.00000 -0.00067 -0.00066 -1.20810 D78 0.91680 0.00006 0.00000 -0.00092 -0.00091 0.91588 D79 0.93822 0.00002 0.00000 0.00070 0.00070 0.93892 D80 3.01042 0.00000 0.00000 0.00039 0.00039 3.01081 D81 -1.14854 0.00005 0.00000 0.00014 0.00014 -1.14840 D82 -1.23480 0.00001 0.00000 0.00072 0.00072 -1.23408 D83 0.83740 -0.00001 0.00000 0.00041 0.00041 0.83782 D84 2.96163 0.00004 0.00000 0.00016 0.00016 2.96179 D85 -3.04178 0.00002 0.00000 -0.04548 -0.04542 -3.08720 D86 -0.94337 0.00011 0.00000 -0.04279 -0.04280 -0.98617 D87 1.17376 -0.00003 0.00000 -0.04553 -0.04548 1.12827 D88 -0.05699 -0.00001 0.00000 0.00065 0.00067 -0.05632 D89 3.08229 0.00001 0.00000 0.00043 0.00043 3.08273 D90 -2.98892 0.00005 0.00000 -0.00939 -0.00935 -2.99827 D91 -1.75417 0.00004 0.00000 0.00992 0.00995 -1.74422 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.110242 0.001800 NO RMS Displacement 0.019188 0.001200 NO Predicted change in Energy=-1.369065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.016395 -1.696963 0.037164 2 6 0 -1.238102 -1.550209 1.356768 3 6 0 0.115844 -0.872559 1.055396 4 1 0 -0.073952 0.191227 0.882819 5 1 0 0.715870 -0.951715 1.966172 6 6 0 0.860805 -1.465333 -0.139441 7 1 0 1.158249 -2.500168 0.052899 8 6 0 -1.070590 -2.965178 1.951438 9 1 0 -0.682258 -2.843731 2.964722 10 1 0 -0.369373 -3.586213 1.398368 11 1 0 -2.030465 -3.481080 2.014706 12 6 0 -2.072896 -0.683053 2.299224 13 1 0 -1.490631 -0.548126 3.213542 14 1 0 -3.015673 -1.162193 2.564000 15 1 0 -2.259243 0.295975 1.857209 16 6 0 -1.356366 -2.096623 -1.293409 17 6 0 0.000612 -1.368735 -1.398599 18 1 0 -0.189178 -0.315110 -1.626462 19 1 0 0.519566 -1.792280 -2.262476 20 6 0 -1.200088 -3.631653 -1.304276 21 1 0 -0.918055 -3.920627 -2.318849 22 1 0 -0.427494 -3.990701 -0.628350 23 1 0 -2.144121 -4.122390 -1.060958 24 6 0 -2.291953 -1.667314 -2.425317 25 1 0 -1.760595 -1.821511 -3.366512 26 1 0 -3.203888 -2.264875 -2.445148 27 1 0 -2.566968 -0.616821 -2.337141 28 8 0 -3.196935 -1.473142 0.039206 29 1 0 -5.536655 -0.166694 0.468453 30 6 0 -5.004301 0.787556 0.349582 31 1 0 -4.714102 1.132743 1.355260 32 8 0 -2.723604 2.688828 -0.898319 33 6 0 -1.706424 3.050087 -0.126752 34 8 0 -1.394936 2.337323 0.887603 35 8 0 -1.065176 4.111987 -0.433649 36 11 0 0.355494 3.789724 1.400704 37 8 0 -3.913175 0.631068 -0.510511 38 1 0 -3.263705 1.654359 -0.618132 39 1 0 1.787303 -0.907167 -0.296981 40 1 0 -5.735897 1.511615 -0.048925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539036 0.000000 3 C 2.502575 1.543763 0.000000 4 H 2.837866 2.147667 1.094279 0.000000 5 H 3.426623 2.132505 1.093531 1.761757 0.000000 6 C 2.891906 2.579002 1.527738 2.159393 2.172191 7 H 3.274714 2.888770 2.177319 3.074198 2.500804 8 C 2.483417 1.543966 2.567016 3.478236 2.691783 9 H 3.415493 2.137213 2.857973 3.730325 2.555697 10 H 2.852161 2.213986 2.777946 3.823889 2.905295 11 H 2.663446 2.188375 3.511595 4.312187 3.733953 12 C 2.479541 1.528746 2.524599 2.601220 2.821404 13 H 3.418425 2.124982 2.709909 2.825932 2.566605 14 H 2.769374 2.183511 3.488003 3.648539 3.784985 15 H 2.709860 2.168309 2.765757 2.394975 3.227987 16 C 1.538112 2.708503 3.030283 3.408051 4.028628 17 C 2.497492 3.026449 2.506304 2.764762 3.465138 18 H 2.831235 3.394904 2.756111 2.562449 3.759175 19 H 3.424694 4.030747 3.466577 3.765561 4.315849 20 C 2.491755 3.378610 3.861648 4.545985 4.642068 21 H 3.420793 4.385370 4.663174 5.279255 5.463109 22 H 2.868580 3.248658 3.585112 4.460622 4.156233 23 H 2.665499 3.644501 4.488630 5.164414 5.234143 24 C 2.478028 3.927910 4.306330 4.395164 5.370685 25 H 3.415546 4.759829 4.896407 4.995267 5.943647 26 H 2.809722 4.339311 5.021252 5.186936 6.045547 27 H 2.665926 4.035103 4.332688 4.151652 5.422886 28 O 1.201572 2.361977 3.516795 3.637971 4.392623 29 H 3.862637 4.602257 5.726560 5.490076 6.477152 30 C 3.898464 4.545748 5.428631 4.994827 6.193447 31 H 4.125801 4.390991 5.238275 4.758218 5.848314 32 O 4.539872 5.026089 4.956102 4.053532 5.769649 33 C 4.759983 4.856221 4.483892 3.443440 5.124672 34 O 4.169523 3.918880 3.551613 2.520070 4.054206 35 O 5.905115 5.941040 5.334581 4.252995 5.879825 36 Na 6.130973 5.572824 4.681191 3.660848 4.788618 37 O 3.052450 3.924374 4.576675 4.107854 5.483359 38 H 3.635458 4.274640 4.539533 3.816822 5.413619 39 H 3.899173 3.507344 2.150325 2.462249 2.504359 40 H 4.912950 5.619688 6.414568 5.888055 7.194019 6 7 8 9 10 6 C 0.000000 7 H 1.093778 0.000000 8 C 3.217389 2.964525 0.000000 9 H 3.730529 3.461822 1.091923 0.000000 10 H 2.894188 2.307252 1.087785 1.761431 0.000000 11 H 4.130742 3.870242 1.091567 1.768164 1.774867 12 C 3.894310 4.334534 2.516678 2.654297 3.484519 13 H 4.196785 4.562531 2.758891 2.446463 3.712418 14 H 4.735774 5.051478 2.722009 2.903958 3.773258 15 H 4.101648 4.770032 3.472304 3.683913 4.342065 16 C 2.577986 2.880743 3.371214 4.375416 3.230897 17 C 1.527986 2.174192 3.862493 4.656231 3.588471 18 H 2.153302 3.067620 4.538845 5.264601 4.458944 19 H 2.174998 2.503994 4.654176 5.465668 4.172552 20 C 3.208903 2.946852 3.325752 4.371877 2.827797 21 H 3.733983 3.457446 4.378527 5.397353 3.772345 22 H 2.876844 2.280433 2.849662 3.780292 2.067504 23 H 4.115668 3.844208 3.400902 4.469688 3.079854 24 C 3.899475 4.328867 4.725691 5.746963 4.690315 25 H 4.172839 4.546712 5.483125 6.503250 5.268183 26 H 4.741021 5.032280 4.936735 5.996698 4.955101 27 H 4.159265 4.810045 5.113300 6.051529 5.253641 28 O 4.061678 4.474662 3.225546 4.093990 3.782525 29 H 6.556180 7.102079 5.475079 6.079725 6.265673 30 C 6.301914 6.991007 5.667719 6.221355 6.458512 31 H 6.329590 7.026997 5.515756 5.887145 6.414598 32 O 5.539038 6.549754 6.543803 7.049779 7.084725 33 C 5.194213 6.248516 6.395825 6.733737 6.939321 34 O 4.539095 5.533246 5.417884 5.627225 6.033320 35 O 5.907830 6.992920 7.468261 7.750971 7.943722 36 Na 5.499364 6.482571 6.925729 6.893896 7.411470 37 O 5.227186 5.986770 5.203313 5.881351 5.829907 38 H 5.193573 6.104429 5.722985 6.303453 6.317201 39 H 1.093054 1.748078 4.178319 4.526336 3.834416 40 H 7.237878 7.977093 6.768177 7.320545 7.542022 11 12 13 14 15 11 H 0.000000 12 C 2.812776 0.000000 13 H 3.214163 1.092343 0.000000 14 H 2.578681 1.090187 1.767692 0.000000 15 H 3.787254 1.090228 1.772825 1.788293 0.000000 16 C 3.648939 3.926653 4.767438 4.301867 4.057844 17 C 4.498659 4.294589 4.916202 4.984257 4.298661 18 H 5.164476 4.369758 5.017341 5.125094 4.098117 19 H 5.258231 5.362868 5.964527 6.015795 5.390213 20 C 3.424593 4.737219 5.477520 4.935396 5.151995 21 H 4.495593 5.756921 6.504533 5.987585 6.084240 22 H 3.132886 4.713658 5.267040 4.989010 5.282887 23 H 3.143868 4.808840 5.610148 4.760535 5.296310 24 C 4.803325 4.830946 5.804431 5.066774 4.711221 25 H 5.637775 5.787416 6.707569 6.097613 5.658591 26 H 4.769316 5.127414 6.156561 5.132533 5.095153 27 H 5.237403 4.663087 5.654494 4.951762 4.303541 28 O 3.048782 2.644880 3.720690 2.550320 2.704473 29 H 5.066500 3.951705 4.904214 3.426030 3.589448 30 C 5.462381 3.815355 4.725695 3.558063 3.170163 31 H 5.378117 3.341280 4.082805 3.100394 2.641678 32 O 6.858129 4.692258 5.376383 5.186841 3.678901 33 C 6.880915 4.467214 4.914394 5.166970 3.439018 34 O 5.960544 3.402202 3.707421 4.205200 2.419559 35 O 8.036224 5.610392 5.932930 6.372386 4.608229 36 Na 7.676874 5.168186 5.050891 6.102418 4.387657 37 O 5.179873 3.606682 4.596497 3.670682 2.907555 38 H 5.901310 3.923326 4.761980 4.256812 2.996909 39 H 5.152114 4.657429 4.816381 5.596322 4.739475 40 H 6.551016 4.873187 5.736594 4.623445 4.147077 16 17 18 19 20 16 C 0.000000 17 C 1.543462 0.000000 18 H 2.155699 1.094562 0.000000 19 H 2.133269 1.093155 1.757516 0.000000 20 C 1.543003 2.563469 3.482125 2.694188 0.000000 21 H 2.137904 2.864081 3.743048 2.569006 1.091974 22 H 2.211931 2.766092 3.816149 2.898336 1.087516 23 H 2.185938 3.506637 4.317057 3.737418 1.091433 24 C 1.529982 2.529655 2.624554 2.819002 2.511479 25 H 2.129987 2.679466 2.786820 2.533551 2.800643 26 H 2.183609 3.488145 3.682432 3.757769 2.680464 27 H 2.178244 2.835261 2.499996 3.303630 3.467619 28 O 2.356328 3.507491 3.627959 4.383146 3.232879 29 H 4.929868 5.965913 5.745103 6.839468 5.827034 30 C 4.932072 5.723188 5.320341 6.632610 6.061080 31 H 5.358977 6.005802 5.609089 7.002503 6.490061 32 O 4.992592 4.912785 3.997143 5.697316 6.514168 33 C 5.288880 4.904850 3.984435 5.741504 6.803572 34 O 4.941475 4.572652 3.848348 5.535516 6.361680 35 O 6.274616 5.666158 4.667908 6.380939 7.793597 36 Na 6.696102 5.879773 5.129334 6.678665 8.050688 37 O 3.819751 4.483932 4.001094 5.347073 5.114850 38 H 4.261901 4.517078 3.787909 5.375530 5.715875 39 H 3.505756 2.149155 2.454491 2.500750 4.166769 40 H 5.809338 6.559388 6.049102 7.412580 6.971562 21 22 23 24 25 21 H 0.000000 22 H 1.761632 0.000000 23 H 1.768116 1.775189 0.000000 24 C 2.641278 3.478997 2.812602 0.000000 25 H 2.492741 3.738993 3.279743 1.091772 0.000000 26 H 2.825331 3.739999 2.547440 1.090458 1.768779 27 H 3.692476 4.345156 3.754525 1.089469 1.777953 28 O 4.091931 3.801781 3.055699 2.632597 3.712593 29 H 6.572102 6.475301 5.431015 4.599332 5.630631 30 C 6.781218 6.688442 5.854727 4.591654 5.580163 31 H 7.310649 6.968457 6.329245 5.291491 6.304438 32 O 6.997343 7.068318 6.837760 4.636165 5.230920 33 C 7.349671 7.173560 7.246293 5.280163 5.850765 34 O 7.047743 6.578598 6.788672 5.274201 5.960461 35 O 8.252182 8.130074 8.328422 6.234745 6.655200 36 Na 8.654854 8.078685 8.655022 7.171239 7.660949 37 O 5.740972 5.790044 5.101756 3.402558 4.336529 38 H 6.282911 6.317507 5.900881 3.904322 4.679167 39 H 4.526350 3.810947 5.135895 4.663471 4.779709 40 H 7.607457 7.667487 6.757743 5.254862 6.157852 26 27 28 29 30 26 H 0.000000 27 H 1.770145 0.000000 28 O 2.607471 2.603300 0.000000 29 H 4.281733 4.110112 2.713918 0.000000 30 C 4.513241 3.889904 2.910956 1.099148 0.000000 31 H 5.316733 4.615732 3.290050 1.775263 1.102160 32 O 5.211769 3.608610 4.292434 4.235013 3.220818 33 C 5.988838 4.367216 4.765372 5.037124 4.027646 34 O 5.963201 4.527649 4.299608 4.857945 3.964689 35 O 7.020298 5.314159 5.996804 6.254200 5.213635 36 Na 8.007368 6.475331 6.493935 7.158195 6.232598 37 O 3.554208 2.589610 2.289735 2.056813 1.398143 38 H 4.324576 2.932353 3.196532 3.108570 2.171979 39 H 5.600891 4.817284 5.027522 7.400983 7.029653 40 H 5.139536 4.450650 3.919550 1.767513 1.103767 31 32 33 34 35 31 H 0.000000 32 O 3.385572 0.000000 33 C 3.862472 1.326830 0.000000 34 O 3.561822 2.253537 1.278269 0.000000 35 O 5.038923 2.234207 1.277895 2.236935 0.000000 36 Na 5.723846 3.997289 2.670523 2.331683 2.342436 37 O 2.091473 2.408289 3.296768 3.347769 4.498200 38 H 2.503999 1.200142 2.148170 2.495190 3.302650 39 H 7.011376 5.800093 5.281569 4.696446 5.774705 40 H 1.777454 3.343831 4.313885 4.516947 5.359624 36 37 38 39 40 36 Na 0.000000 37 O 5.643704 0.000000 38 H 4.661983 1.216766 0.000000 39 H 5.195478 5.908233 5.672498 0.000000 40 H 6.663051 2.076232 2.540887 7.906363 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817504 0.2575773 0.2270873 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.3274496813 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127566 A.U. after 12 cycles Convg = 0.3969D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000020685 0.000003855 -0.000001044 2 6 -0.000001588 0.000015453 0.000001324 3 6 -0.000006179 0.000006856 -0.000006443 4 1 0.000000091 -0.000010079 -0.000002445 5 1 0.000002081 0.000002035 -0.000001099 6 6 0.000001913 -0.000002650 0.000000119 7 1 -0.000000093 0.000001208 -0.000002742 8 6 0.000007193 -0.000003501 -0.000010167 9 1 0.000001502 0.000001028 -0.000001606 10 1 0.000007619 -0.000002083 -0.000002038 11 1 0.000003445 -0.000001526 -0.000001632 12 6 -0.000013564 -0.000002457 -0.000000057 13 1 0.000002964 0.000000753 0.000000470 14 1 -0.000021745 0.000008814 -0.000006827 15 1 -0.000008884 0.000010651 0.000001176 16 6 -0.000005804 -0.000022987 0.000006786 17 6 -0.000004004 0.000006397 0.000004988 18 1 -0.000000669 0.000000375 -0.000002530 19 1 -0.000004717 -0.000000279 -0.000002819 20 6 0.000005224 0.000001123 -0.000001456 21 1 -0.000003498 -0.000001066 -0.000001432 22 1 0.000001053 0.000000069 -0.000001432 23 1 -0.000000319 -0.000000535 0.000003497 24 6 -0.000008357 -0.000002948 -0.000001106 25 1 -0.000003124 -0.000003199 0.000000338 26 1 -0.000003188 -0.000000889 0.000002182 27 1 -0.000012972 0.000008760 0.000012231 28 8 0.000071366 0.000057250 0.000011799 29 1 -0.000066018 -0.000007880 -0.000003169 30 6 -0.000045244 -0.000028597 -0.000031088 31 1 0.000051517 0.000034335 0.000004733 32 8 -0.000011916 -0.000025306 0.000002180 33 6 -0.000008908 -0.000015382 0.000014674 34 8 0.000019431 0.000013239 -0.000022046 35 8 0.000038817 -0.000002513 0.000005804 36 11 -0.000020364 0.000011384 0.000000996 37 8 -0.000070245 0.000041002 -0.000100664 38 1 0.000025992 0.000004123 0.000059943 39 1 -0.000000027 0.000001246 -0.000004178 40 1 0.000101903 -0.000096080 0.000074780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101903 RMS 0.000024972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193062 RMS 0.000031877 Search for a saddle point. Step number 5 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.02184 0.00035 0.00102 0.00172 0.00206 Eigenvalues --- 0.00216 0.00237 0.00285 0.00349 0.00412 Eigenvalues --- 0.00435 0.00540 0.00560 0.00612 0.00805 Eigenvalues --- 0.01053 0.01487 0.01505 0.01561 0.01838 Eigenvalues --- 0.02182 0.02333 0.02982 0.03310 0.03634 Eigenvalues --- 0.03800 0.03911 0.03970 0.04000 0.04252 Eigenvalues --- 0.04323 0.04447 0.04475 0.04554 0.04646 Eigenvalues --- 0.04690 0.04729 0.04914 0.05563 0.05828 Eigenvalues --- 0.06415 0.06641 0.07042 0.07163 0.07390 Eigenvalues --- 0.07485 0.08214 0.08343 0.08577 0.08613 Eigenvalues --- 0.09475 0.09722 0.09964 0.10460 0.11797 Eigenvalues --- 0.12002 0.12537 0.12643 0.13563 0.13998 Eigenvalues --- 0.14060 0.14321 0.14626 0.14926 0.15176 Eigenvalues --- 0.15197 0.15367 0.15661 0.16631 0.16900 Eigenvalues --- 0.17057 0.17470 0.18352 0.18511 0.21276 Eigenvalues --- 0.22651 0.23459 0.24642 0.26054 0.26110 Eigenvalues --- 0.26315 0.26685 0.26971 0.28535 0.30159 Eigenvalues --- 0.30281 0.30454 0.30778 0.31716 0.32824 Eigenvalues --- 0.32917 0.33071 0.33574 0.33625 0.33659 Eigenvalues --- 0.33695 0.33791 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34724 0.34877 Eigenvalues --- 0.35523 0.35622 0.36776 0.39135 0.39821 Eigenvalues --- 0.40741 0.46789 0.63586 0.762611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68935 -0.65253 -0.20040 -0.10387 0.07525 A69 A64 R21 A67 A66 1 0.07385 -0.07178 -0.06040 0.05929 -0.04906 RFO step: Lambda0=9.793119059D-10 Lambda=-7.61344044D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01608008 RMS(Int)= 0.00041733 Iteration 2 RMS(Cart)= 0.00048703 RMS(Int)= 0.00005911 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90836 -0.00008 0.00000 -0.00004 0.00006 2.90842 R2 2.90661 -0.00009 0.00000 -0.00016 -0.00010 2.90651 R3 2.27064 -0.00011 0.00000 0.00018 0.00024 2.27088 R4 2.91729 0.00000 0.00000 0.00000 -0.00001 2.91728 R5 2.91767 0.00000 0.00000 0.00004 0.00004 2.91772 R6 2.88891 0.00003 0.00000 0.00010 0.00012 2.88903 R7 2.06789 -0.00004 0.00000 0.00001 0.00005 2.06793 R8 2.06647 0.00000 0.00000 0.00003 0.00003 2.06650 R9 2.88701 0.00002 0.00000 0.00006 0.00005 2.88706 R10 4.76224 -0.00003 0.00000 -0.01908 -0.01904 4.74320 R11 2.06694 0.00000 0.00000 -0.00001 -0.00001 2.06693 R12 2.88748 0.00002 0.00000 0.00005 0.00003 2.88751 R13 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06342 R15 2.05562 0.00001 0.00000 0.00000 0.00000 2.05562 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06277 R17 2.06423 0.00000 0.00000 -0.00002 -0.00002 2.06421 R18 2.06016 0.00001 0.00000 0.00001 0.00001 2.06017 R19 2.06023 0.00003 0.00000 -0.00011 -0.00014 2.06009 R20 4.57230 0.00000 0.00000 0.00497 0.00499 4.57730 R21 5.49448 0.00002 0.00000 0.00153 0.00144 5.49592 R22 2.91672 0.00000 0.00000 0.00008 0.00007 2.91680 R23 2.91585 0.00000 0.00000 0.00002 0.00002 2.91587 R24 2.89125 0.00000 0.00000 0.00011 0.00011 2.89136 R25 2.06842 0.00000 0.00000 -0.00003 -0.00003 2.06839 R26 2.06576 0.00000 0.00000 0.00001 0.00001 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06067 0.00000 0.00000 0.00003 0.00003 2.06069 R32 2.05880 0.00004 0.00000 -0.00002 -0.00004 2.05875 R33 4.89365 0.00005 0.00000 -0.00316 -0.00320 4.89046 R34 5.12856 0.00007 0.00000 0.04898 0.04928 5.17784 R35 5.50091 -0.00019 0.00000 -0.00476 -0.00515 5.49576 R36 4.32697 0.00005 0.00000 0.00285 0.00300 4.32998 R37 2.07709 0.00004 0.00000 0.00014 0.00012 2.07721 R38 2.08278 0.00003 0.00000 0.00010 0.00010 2.08288 R39 2.64211 0.00004 0.00000 0.00031 0.00031 2.64242 R40 2.08582 -0.00016 0.00000 -0.00053 -0.00053 2.08529 R41 2.50735 0.00002 0.00000 -0.00002 -0.00002 2.50733 R42 2.26794 0.00001 0.00000 -0.00056 -0.00060 2.26734 R43 2.41558 -0.00004 0.00000 0.00004 0.00007 2.41565 R44 2.41487 0.00002 0.00000 0.00010 0.00010 2.41497 R45 5.04656 0.00001 0.00000 -0.00060 -0.00061 5.04595 R46 4.40624 -0.00001 0.00000 -0.00021 -0.00020 4.40604 R47 4.42656 -0.00002 0.00000 -0.00112 -0.00112 4.42545 R48 2.29935 0.00002 0.00000 0.00099 0.00095 2.30031 A1 2.15256 0.00005 0.00000 0.00000 -0.00004 2.15252 A2 2.06875 -0.00002 0.00000 0.00018 0.00025 2.06900 A3 2.06176 -0.00003 0.00000 -0.00019 -0.00022 2.06154 A4 1.89441 0.00000 0.00000 -0.00015 -0.00015 1.89426 A5 1.87310 0.00001 0.00000 -0.00007 -0.00011 1.87299 A6 1.88235 -0.00004 0.00000 0.00000 0.00008 1.88243 A7 1.96310 -0.00003 0.00000 0.00008 0.00012 1.96322 A8 1.92867 0.00003 0.00000 0.00006 0.00000 1.92867 A9 1.91946 0.00002 0.00000 0.00006 0.00004 1.91950 A10 1.88115 0.00001 0.00000 -0.00009 -0.00011 1.88105 A11 1.86176 0.00000 0.00000 0.00004 0.00005 1.86181 A12 1.99328 0.00000 0.00000 -0.00006 -0.00006 1.99321 A13 1.87223 0.00000 0.00000 0.00012 0.00012 1.87235 A14 1.91604 -0.00002 0.00000 0.00005 0.00008 1.91612 A15 1.93450 0.00002 0.00000 -0.00005 -0.00007 1.93444 A16 1.94139 0.00002 0.00000 0.00001 -0.00001 1.94139 A17 1.92352 -0.00003 0.00000 0.00021 0.00025 1.92377 A18 1.90488 0.00000 0.00000 -0.00007 -0.00007 1.90481 A19 1.93672 0.00001 0.00000 -0.00013 -0.00015 1.93657 A20 1.85248 -0.00001 0.00000 0.00002 0.00003 1.85250 A21 1.90300 0.00001 0.00000 -0.00005 -0.00005 1.90294 A22 1.86928 0.00000 0.00000 0.00002 0.00002 1.86930 A23 1.97940 0.00000 0.00000 -0.00008 -0.00008 1.97932 A24 1.93913 0.00000 0.00000 0.00008 0.00008 1.93921 A25 1.88185 0.00000 0.00000 -0.00004 -0.00004 1.88181 A26 1.88758 0.00000 0.00000 -0.00001 -0.00001 1.88757 A27 1.90339 0.00000 0.00000 0.00002 0.00002 1.90342 A28 1.87026 0.00001 0.00000 0.00016 0.00015 1.87040 A29 1.95266 0.00001 0.00000 0.00019 0.00019 1.95286 A30 1.93132 -0.00001 0.00000 -0.00015 -0.00011 1.93121 A31 1.88806 0.00000 0.00000 0.00026 0.00026 1.88831 A32 1.89605 0.00001 0.00000 -0.00018 -0.00022 1.89583 A33 1.92339 -0.00002 0.00000 -0.00027 -0.00026 1.92312 A34 1.88987 0.00000 0.00000 -0.00021 -0.00020 1.88967 A35 1.88394 0.00003 0.00000 0.00025 0.00024 1.88417 A36 1.88040 -0.00005 0.00000 -0.00018 -0.00015 1.88025 A37 1.96020 -0.00002 0.00000 -0.00011 -0.00009 1.96011 A38 1.93357 0.00003 0.00000 0.00022 0.00020 1.93377 A39 1.91333 0.00001 0.00000 0.00001 0.00000 1.91333 A40 1.99212 -0.00001 0.00000 -0.00013 -0.00013 1.99199 A41 1.90712 -0.00001 0.00000 0.00014 0.00015 1.90727 A42 1.93850 0.00002 0.00000 -0.00008 -0.00009 1.93842 A43 1.89199 0.00001 0.00000 0.00002 0.00002 1.89201 A44 1.86347 -0.00001 0.00000 0.00000 0.00000 1.86347 A45 1.86582 0.00000 0.00000 0.00005 0.00005 1.86587 A46 1.87127 0.00000 0.00000 -0.00006 -0.00006 1.87121 A47 1.97798 0.00000 0.00000 0.00000 0.00000 1.97798 A48 1.93706 0.00000 0.00000 0.00007 0.00007 1.93713 A49 1.88244 0.00000 0.00000 -0.00001 -0.00001 1.88242 A50 1.88761 0.00000 0.00000 -0.00002 -0.00002 1.88759 A51 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A52 1.87605 0.00001 0.00000 0.00008 0.00007 1.87612 A53 1.95097 0.00000 0.00000 -0.00011 -0.00011 1.95086 A54 1.94448 -0.00003 0.00000 0.00001 0.00004 1.94451 A55 1.89014 0.00000 0.00000 -0.00002 -0.00002 1.89011 A56 1.90584 0.00002 0.00000 0.00010 0.00008 1.90593 A57 1.89521 0.00000 0.00000 -0.00005 -0.00005 1.89516 A58 1.87627 0.00005 0.00000 0.00198 0.00203 1.87830 A59 1.92553 -0.00002 0.00000 -0.00147 -0.00187 1.92366 A60 1.86245 0.00001 0.00000 0.00079 0.00098 1.86343 A61 1.97239 -0.00007 0.00000 0.00046 0.00050 1.97289 A62 1.87393 0.00000 0.00000 -0.00088 -0.00085 1.87308 A63 1.94829 0.00003 0.00000 -0.00075 -0.00064 1.94765 A64 2.03078 0.00008 0.00000 0.00030 0.00013 2.03091 A65 2.09029 0.00001 0.00000 -0.00006 -0.00008 2.09021 A66 2.06155 0.00001 0.00000 0.00017 0.00018 2.06173 A67 2.13134 -0.00002 0.00000 -0.00011 -0.00010 2.13124 A68 0.99806 -0.00001 0.00000 0.00016 0.00017 0.99823 A69 1.95718 -0.00008 0.00000 -0.00013 -0.00002 1.95716 A70 2.97263 -0.00007 0.00000 -0.00222 -0.00201 2.97062 A71 3.15134 0.00001 0.00000 0.00005 0.00003 3.15137 A72 3.12762 0.00005 0.00000 -0.00109 -0.00109 3.12653 D1 0.69988 -0.00002 0.00000 0.00088 0.00090 0.70078 D2 -1.42599 0.00000 0.00000 0.00090 0.00090 -1.42509 D3 2.78984 -0.00001 0.00000 0.00086 0.00086 2.79071 D4 -2.42552 -0.00001 0.00000 0.00138 0.00138 -2.42414 D5 1.73180 0.00001 0.00000 0.00140 0.00138 1.73318 D6 -0.33556 0.00000 0.00000 0.00136 0.00134 -0.33421 D7 -0.70635 0.00001 0.00000 -0.00100 -0.00102 -0.70738 D8 1.41977 0.00000 0.00000 -0.00110 -0.00111 1.41866 D9 -2.79852 0.00000 0.00000 -0.00105 -0.00107 -2.79959 D10 2.41911 0.00000 0.00000 -0.00150 -0.00150 2.41761 D11 -1.73796 -0.00001 0.00000 -0.00160 -0.00159 -1.73954 D12 0.32694 -0.00001 0.00000 -0.00154 -0.00154 0.32540 D13 1.31623 -0.00001 0.00000 -0.00011 -0.00009 1.31614 D14 -2.96106 0.00000 0.00000 0.00000 0.00002 -2.96103 D15 -0.81772 0.00002 0.00000 -0.00006 -0.00006 -0.81778 D16 -2.89709 -0.00001 0.00000 -0.00024 -0.00024 -2.89733 D17 -0.89119 0.00000 0.00000 -0.00013 -0.00013 -0.89132 D18 1.25215 0.00001 0.00000 -0.00019 -0.00022 1.25193 D19 -0.74456 0.00002 0.00000 -0.00006 -0.00009 -0.74465 D20 1.26134 0.00003 0.00000 0.00006 0.00002 1.26136 D21 -2.87851 0.00004 0.00000 -0.00001 -0.00007 -2.87858 D22 -2.96703 0.00001 0.00000 -0.00005 -0.00007 -2.96710 D23 1.24224 0.00001 0.00000 0.00002 0.00000 1.24224 D24 -0.90909 0.00001 0.00000 -0.00001 -0.00003 -0.90912 D25 1.23382 0.00002 0.00000 0.00012 0.00011 1.23393 D26 -0.84010 0.00002 0.00000 0.00020 0.00019 -0.83991 D27 -2.99142 0.00002 0.00000 0.00017 0.00015 -2.99127 D28 -0.92384 -0.00002 0.00000 -0.00005 -0.00002 -0.92386 D29 -2.99776 -0.00002 0.00000 0.00002 0.00006 -2.99770 D30 1.13410 -0.00002 0.00000 -0.00001 0.00003 1.13413 D31 -3.09697 0.00001 0.00000 -0.00261 -0.00263 -3.09960 D32 1.11952 0.00000 0.00000 -0.00313 -0.00315 1.11637 D33 -1.03256 0.00001 0.00000 -0.00282 -0.00287 -1.03543 D34 -1.02881 0.00000 0.00000 -0.00276 -0.00276 -1.03158 D35 -3.09551 -0.00001 0.00000 -0.00328 -0.00328 -3.09879 D36 1.03559 0.00001 0.00000 -0.00296 -0.00300 1.03259 D37 1.14880 0.00000 0.00000 -0.00257 -0.00257 1.14623 D38 -0.91790 -0.00001 0.00000 -0.00309 -0.00309 -0.92098 D39 -3.06998 0.00001 0.00000 -0.00277 -0.00281 -3.07278 D40 -1.13402 0.00000 0.00000 -0.00025 -0.00025 -1.13427 D41 1.02164 0.00000 0.00000 -0.00026 -0.00027 1.02137 D42 3.11100 -0.00001 0.00000 -0.00023 -0.00023 3.11077 D43 3.03442 0.00000 0.00000 -0.00012 -0.00012 3.03429 D44 -1.09310 0.00001 0.00000 -0.00014 -0.00015 -1.09325 D45 0.99626 0.00000 0.00000 -0.00011 -0.00011 0.99615 D46 0.96924 0.00001 0.00000 -0.00027 -0.00027 0.96896 D47 3.12491 0.00001 0.00000 -0.00028 -0.00030 3.12461 D48 -1.06892 0.00000 0.00000 -0.00026 -0.00026 -1.06918 D49 -1.03077 -0.00001 0.00000 0.00012 0.00013 -1.03064 D50 1.09058 -0.00001 0.00000 0.00017 0.00018 1.09076 D51 -3.13844 -0.00001 0.00000 0.00028 0.00029 -3.13815 D52 1.12761 -0.00001 0.00000 0.00019 0.00019 1.12780 D53 -3.03422 -0.00001 0.00000 0.00023 0.00024 -3.03398 D54 -0.98006 0.00000 0.00000 0.00034 0.00035 -0.97971 D55 -3.12127 0.00000 0.00000 0.00011 0.00010 -3.12117 D56 -0.99992 0.00000 0.00000 0.00015 0.00015 -0.99977 D57 1.05424 0.00000 0.00000 0.00026 0.00026 1.05450 D58 0.83252 0.00000 0.00000 0.00034 0.00034 0.83287 D59 -1.29716 0.00001 0.00000 0.00023 0.00022 -1.29694 D60 2.98145 0.00001 0.00000 0.00016 0.00015 2.98160 D61 -1.24606 -0.00001 0.00000 0.00023 0.00024 -1.24582 D62 2.90744 0.00000 0.00000 0.00012 0.00012 2.90756 D63 0.90287 0.00000 0.00000 0.00004 0.00005 0.90292 D64 2.89104 -0.00004 0.00000 0.00012 0.00016 2.89119 D65 0.76135 -0.00003 0.00000 0.00001 0.00003 0.76138 D66 -1.24322 -0.00003 0.00000 -0.00006 -0.00004 -1.24326 D67 2.95030 -0.00001 0.00000 -0.00147 -0.00146 2.94884 D68 -1.25776 -0.00001 0.00000 -0.00152 -0.00152 -1.25927 D69 0.89228 -0.00001 0.00000 -0.00144 -0.00144 0.89085 D70 -1.25083 -0.00001 0.00000 -0.00162 -0.00162 -1.25244 D71 0.82430 -0.00001 0.00000 -0.00168 -0.00167 0.82263 D72 2.97434 -0.00001 0.00000 -0.00160 -0.00159 2.97275 D73 0.90662 0.00002 0.00000 -0.00140 -0.00142 0.90520 D74 2.98174 0.00002 0.00000 -0.00146 -0.00147 2.98027 D75 -1.15141 0.00002 0.00000 -0.00138 -0.00139 -1.15280 D76 3.00320 -0.00001 0.00000 -0.00169 -0.00168 3.00152 D77 -1.20810 -0.00001 0.00000 -0.00173 -0.00172 -1.20982 D78 0.91588 -0.00003 0.00000 -0.00186 -0.00184 0.91404 D79 0.93892 0.00000 0.00000 -0.00145 -0.00145 0.93746 D80 3.01081 0.00001 0.00000 -0.00150 -0.00150 3.00931 D81 -1.14840 -0.00001 0.00000 -0.00163 -0.00162 -1.15002 D82 -1.23408 0.00000 0.00000 -0.00148 -0.00148 -1.23556 D83 0.83782 0.00000 0.00000 -0.00153 -0.00153 0.83629 D84 2.96179 -0.00002 0.00000 -0.00166 -0.00165 2.96014 D85 -3.08720 0.00001 0.00000 -0.05253 -0.05234 -3.13955 D86 -0.98617 0.00001 0.00000 -0.05072 -0.05074 -1.03691 D87 1.12827 -0.00001 0.00000 -0.05209 -0.05195 1.07632 D88 -0.05632 -0.00002 0.00000 0.00131 0.00137 -0.05495 D89 3.08273 -0.00005 0.00000 0.00100 0.00100 3.08372 D90 -2.99827 -0.00013 0.00000 -0.00649 -0.00638 -3.00465 D91 -1.74422 -0.00012 0.00000 -0.01647 -0.01637 -1.76058 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.107802 0.001800 NO RMS Displacement 0.016025 0.001200 NO Predicted change in Energy=-3.998501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.018993 -1.698173 0.035890 2 6 0 -1.242610 -1.549139 1.356402 3 6 0 0.109442 -0.867122 1.056403 4 1 0 -0.083730 0.196055 0.883663 5 1 0 0.708898 -0.944429 1.967732 6 6 0 0.857439 -1.457527 -0.137744 7 1 0 1.158206 -2.491323 0.054982 8 6 0 -1.071321 -2.963744 1.950922 9 1 0 -0.684431 -2.841358 2.964637 10 1 0 -0.367527 -3.582375 1.398429 11 1 0 -2.029609 -3.482728 2.013058 12 6 0 -2.081129 -0.684726 2.298172 13 1 0 -1.501508 -0.550311 3.214230 14 1 0 -3.024132 -1.165325 2.559498 15 1 0 -2.267561 0.294715 1.857296 16 6 0 -1.356388 -2.096624 -1.293701 17 6 0 -0.001742 -1.364173 -1.397857 18 1 0 -0.194849 -0.311314 -1.626397 19 1 0 0.519555 -1.786406 -2.260971 20 6 0 -1.194747 -3.631116 -1.303542 21 1 0 -0.912252 -3.919774 -2.318078 22 1 0 -0.420500 -3.986972 -0.627811 23 1 0 -2.136900 -4.125042 -1.059394 24 6 0 -2.292513 -1.671218 -2.426715 25 1 0 -1.759306 -1.822643 -3.367312 26 1 0 -3.201626 -2.273046 -2.447851 27 1 0 -2.572602 -0.622095 -2.338493 28 8 0 -3.200118 -1.476759 0.036060 29 1 0 -5.563516 -0.149973 0.437993 30 6 0 -4.995566 0.787949 0.360516 31 1 0 -4.686200 1.075697 1.378539 32 8 0 -2.716302 2.678785 -0.909630 33 6 0 -1.701893 3.042383 -0.135532 34 8 0 -1.396966 2.335090 0.884676 35 8 0 -1.056214 4.100609 -0.446029 36 11 0 0.355284 3.785778 1.395924 37 8 0 -3.916790 0.628738 -0.514789 38 1 0 -3.261098 1.648389 -0.624918 39 1 0 1.782175 -0.896217 -0.294483 40 1 0 -5.699808 1.557794 0.001256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539069 0.000000 3 C 2.502464 1.543758 0.000000 4 H 2.837616 2.147600 1.094304 0.000000 5 H 3.426592 2.132553 1.093547 1.761865 0.000000 6 C 2.891698 2.578967 1.527764 2.159491 2.172179 7 H 3.274758 2.888827 2.177333 3.074267 2.500675 8 C 2.483364 1.543989 2.567136 3.478320 2.692043 9 H 3.415478 2.137245 2.858181 3.730573 2.556076 10 H 2.852028 2.213953 2.777963 3.823880 2.905436 11 H 2.663446 2.188455 3.511712 4.312242 3.734225 12 C 2.479688 1.528808 2.524650 2.601195 2.821505 13 H 3.418658 2.125138 2.711411 2.828198 2.568070 14 H 2.768182 2.183707 3.488195 3.647978 3.786093 15 H 2.711256 2.168228 2.764315 2.393076 3.225985 16 C 1.538058 2.708456 3.030399 3.408365 4.028636 17 C 2.497296 3.026534 2.506555 2.765207 3.465312 18 H 2.830915 3.395159 2.756616 2.563235 3.759702 19 H 3.424555 4.030745 3.466734 3.766009 4.315867 20 C 2.491933 3.378198 3.861336 4.545929 4.641486 21 H 3.420753 4.385300 4.663654 5.279929 5.463422 22 H 2.869543 3.248999 3.584812 4.460458 4.155653 23 H 2.665191 3.642953 4.487393 5.163610 5.232434 24 C 2.477896 3.927999 4.306747 4.395912 5.371020 25 H 3.415365 4.759754 4.896376 4.995347 5.943567 26 H 2.810351 4.339830 5.021911 5.188133 6.046056 27 H 2.664981 4.034915 4.333442 4.152848 5.423626 28 O 1.201699 2.362283 3.516524 3.637116 4.392623 29 H 3.888735 4.633721 5.751451 5.508758 6.504955 30 C 3.891809 4.531936 5.411527 4.974953 6.174559 31 H 4.075666 4.329961 5.184254 4.711836 5.790953 32 O 4.531889 5.018168 4.942021 4.038600 5.756639 33 C 4.754242 4.849627 4.470556 3.429110 5.111781 34 O 4.168281 3.915812 3.543010 2.509992 4.045110 35 O 5.897886 5.933224 5.319249 4.237847 5.864663 36 Na 6.128671 5.569216 4.671744 3.652568 4.777747 37 O 3.052769 3.923741 4.573487 4.103076 5.480397 38 H 3.630285 4.268970 4.529368 3.805359 5.404203 39 H 3.898866 3.507286 2.150297 2.462253 2.504370 40 H 4.914359 5.599649 6.382863 5.845794 7.155394 6 7 8 9 10 6 C 0.000000 7 H 1.093773 0.000000 8 C 3.217348 2.964551 0.000000 9 H 3.730566 3.461781 1.091916 0.000000 10 H 2.894020 2.307186 1.087786 1.761404 0.000000 11 H 4.130670 3.870286 1.091568 1.768153 1.774884 12 C 3.894366 4.334626 2.516787 2.654431 3.484585 13 H 4.198023 4.563163 2.757837 2.445160 3.711665 14 H 4.735725 5.052012 2.723628 2.906446 3.774621 15 H 4.100750 4.769300 3.472363 3.683403 4.341948 16 C 2.577928 2.880610 3.370569 4.374883 3.229994 17 C 1.528003 2.174095 3.862247 4.656125 3.587957 18 H 2.153417 3.067611 4.538810 5.264828 4.458613 19 H 2.174953 2.503682 4.653714 5.465299 4.171765 20 C 3.208589 2.946371 3.324479 4.370526 2.826184 21 H 3.734746 3.458133 4.377632 5.396478 3.771338 22 H 2.876002 2.279361 2.849636 3.779917 2.066918 23 H 4.114747 3.842993 3.397952 4.466581 3.076697 24 C 3.899647 4.328839 4.725002 5.746463 4.689330 25 H 4.172622 4.546549 5.482613 6.502824 5.267446 26 H 4.741063 5.031894 4.936038 5.996189 4.953819 27 H 4.160099 4.810579 5.112362 6.050910 5.252637 28 O 4.061323 4.474895 3.226391 4.094799 3.783284 29 H 6.577981 7.128125 5.512357 6.118248 6.300962 30 C 6.288727 6.979676 5.657233 6.207995 6.449476 31 H 6.280785 6.973701 5.450876 5.820067 6.352083 32 O 5.520553 6.532405 6.536578 7.043467 7.074320 33 C 5.176811 6.232043 6.389403 6.727904 6.929718 34 O 4.528976 5.523727 5.414847 5.624016 6.028273 35 O 5.886423 6.971961 7.459938 7.743498 7.931239 36 Na 5.486031 6.468757 6.920930 6.889180 7.403522 37 O 5.223784 5.984564 5.204070 5.881846 5.830192 38 H 5.181350 6.093416 5.718552 6.299361 6.310909 39 H 1.093056 1.748092 4.178391 4.526542 3.834399 40 H 7.218654 7.964332 6.757839 7.299875 7.537018 11 12 13 14 15 11 H 0.000000 12 C 2.812962 0.000000 13 H 3.212596 1.092333 0.000000 14 H 2.580316 1.090193 1.767852 0.000000 15 H 3.788134 1.090153 1.772618 1.788073 0.000000 16 C 3.648173 3.926863 4.767975 4.300678 4.059251 17 C 4.498318 4.294896 4.917624 4.983477 4.299054 18 H 5.164286 4.370324 5.019577 5.124051 4.098721 19 H 5.257668 5.363118 5.965774 6.015013 5.390658 20 C 3.423281 4.737006 5.476836 4.934558 5.153055 21 H 4.494245 5.756871 6.504379 5.986466 6.085435 22 H 3.133318 4.714222 5.266925 4.989943 5.283960 23 H 3.140708 4.807508 5.607699 4.758518 5.297018 24 C 4.802320 4.831398 5.805376 5.064931 4.713626 25 H 5.637139 5.787584 6.708352 6.095813 5.660217 26 H 4.768298 5.128645 6.157709 5.131481 5.099035 27 H 5.235844 4.663060 5.655540 4.948666 4.305605 28 O 3.050004 2.645109 3.720799 2.548667 2.706415 29 H 5.106524 3.984124 4.936362 3.461242 3.616005 30 C 5.455867 3.797002 4.705642 3.540812 3.150499 31 H 5.314069 3.275852 4.019443 3.029738 2.586301 32 O 6.854043 4.691125 5.376710 5.187176 3.679816 33 C 6.877566 4.467447 4.916148 5.168782 3.441079 34 O 5.959907 3.403724 3.709891 4.207802 2.422200 35 O 8.031289 5.610750 5.935220 6.374633 4.610585 36 Na 7.674617 5.170645 5.055253 6.106372 4.390866 37 O 5.182241 3.606603 4.596664 3.669706 2.908318 38 H 5.899478 3.921761 4.761249 4.256013 2.996821 39 H 5.152134 4.657436 4.818018 5.596268 4.738020 40 H 6.551685 4.837309 5.691488 4.595565 4.101290 16 17 18 19 20 16 C 0.000000 17 C 1.543502 0.000000 18 H 2.155735 1.094547 0.000000 19 H 2.133309 1.093159 1.757542 0.000000 20 C 1.543013 2.563433 3.482114 2.694152 0.000000 21 H 2.137868 2.864774 3.743538 2.569940 1.091975 22 H 2.211947 2.765395 3.815568 2.897138 1.087523 23 H 2.185996 3.506545 4.317126 3.737614 1.091432 24 C 1.530040 2.529912 2.624889 2.819302 2.511534 25 H 2.130087 2.679175 2.786113 2.533478 2.801508 26 H 2.183596 3.488237 3.682918 3.757516 2.679806 27 H 2.178303 2.836335 2.501475 3.305006 3.467537 28 O 2.356234 3.506908 3.626798 4.382716 3.233775 29 H 4.948550 5.981468 5.754156 6.853179 5.851277 30 C 4.929586 5.715048 5.310657 6.626918 6.061637 31 H 5.319035 5.967033 5.579038 6.966889 6.444989 32 O 4.980102 4.894150 3.976452 5.677572 6.502703 33 C 5.279216 4.888937 3.967510 5.724467 6.793897 34 O 4.938326 4.565211 3.841097 5.527646 6.358051 35 O 6.262136 5.646390 4.647610 6.358774 7.780366 36 Na 6.690782 5.869811 5.120862 6.667016 8.043633 37 O 3.819681 4.480971 3.996525 5.344457 5.116444 38 H 4.254446 4.505148 3.774291 5.363564 5.709948 39 H 3.505708 2.149134 2.454533 2.500744 4.166526 40 H 5.822112 6.554644 6.037167 7.414972 6.994487 21 22 23 24 25 21 H 0.000000 22 H 1.761630 0.000000 23 H 1.768102 1.775206 0.000000 24 C 2.640629 3.478966 2.813367 0.000000 25 H 2.493260 3.739196 3.281783 1.091770 0.000000 26 H 2.823081 3.739619 2.547812 1.090473 1.768773 27 H 3.692135 4.345155 3.754539 1.089446 1.777986 28 O 4.092019 3.803705 3.056772 2.631886 3.711942 29 H 6.591023 6.504546 5.457567 4.606539 5.634730 30 C 6.783139 6.686396 5.858805 4.595939 5.584377 31 H 7.270652 6.917532 6.284117 5.268324 6.284121 32 O 6.984218 7.055668 6.830095 4.626411 5.217174 33 C 7.338846 7.162132 7.239802 5.274124 5.840905 34 O 7.043856 6.573399 6.786768 5.274261 5.957973 35 O 8.237222 8.114564 8.318980 6.226198 6.641773 36 Na 8.647311 8.069262 8.649893 7.169533 7.655998 37 O 5.741782 5.791511 5.105196 3.403460 4.336000 38 H 6.276010 6.310808 5.897889 3.899285 4.671634 39 H 4.527336 3.809941 5.135129 4.663702 4.779396 40 H 7.635689 7.681878 6.790722 5.285000 6.188874 26 27 28 29 30 26 H 0.000000 27 H 1.770104 0.000000 28 O 2.608426 2.600525 0.000000 29 H 4.291160 4.108204 2.739993 0.000000 30 C 4.524912 3.891481 2.908231 1.099213 0.000000 31 H 5.297102 4.600665 3.244336 1.776676 1.102214 32 O 5.207907 3.599738 4.289168 4.233744 3.222356 33 C 5.987470 4.363436 4.764113 5.043035 4.022041 34 O 5.966360 4.529447 4.301360 4.871879 3.952000 35 O 7.016662 5.308934 5.994645 6.258171 5.209867 36 Na 8.008468 6.476707 6.494953 7.172165 6.220180 37 O 3.559289 2.587918 2.291325 2.055697 1.398307 38 H 4.324843 2.926681 3.194865 3.108861 2.172514 39 H 5.600975 4.818423 5.026881 7.419743 7.014500 40 H 5.187906 4.472780 3.931688 1.767988 1.103488 31 32 33 34 35 31 H 0.000000 32 O 3.418495 0.000000 33 C 3.881540 1.326822 0.000000 34 O 3.556547 2.253510 1.278307 0.000000 35 O 5.065168 2.234367 1.277948 2.236950 0.000000 36 Na 5.723757 3.996955 2.670201 2.331577 2.341845 37 O 2.091997 2.408270 3.297770 3.349575 4.499056 38 H 2.524427 1.199825 2.147985 2.495079 3.302559 39 H 6.966155 5.778870 5.260852 4.683877 5.748712 40 H 1.776718 3.314762 4.266854 4.460838 5.313091 36 37 38 39 40 36 Na 0.000000 37 O 5.645205 0.000000 38 H 4.661593 1.217271 0.000000 39 H 5.178280 5.903577 5.658516 0.000000 40 H 6.600996 2.075717 2.519446 7.879702 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4819824 0.2579975 0.2277205 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1567.0161815740 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02006 SCF Done: E(RB3LYP) = -1025.88127009 A.U. after 11 cycles Convg = 0.4666D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000126236 0.000015162 -0.000003490 2 6 -0.000044913 0.000017942 -0.000028319 3 6 -0.000009974 0.000021596 -0.000028560 4 1 0.000015324 -0.000038097 0.000001590 5 1 -0.000004375 -0.000000974 0.000000160 6 6 0.000019539 0.000000243 0.000001290 7 1 0.000006361 0.000001001 -0.000001879 8 6 0.000005562 0.000001725 0.000005463 9 1 0.000004255 -0.000000630 -0.000002311 10 1 -0.000003060 0.000003332 0.000001146 11 1 0.000003331 0.000001323 0.000000873 12 6 0.000001503 -0.000054320 -0.000005672 13 1 0.000002370 -0.000009884 0.000003441 14 1 0.000019428 -0.000005883 0.000005714 15 1 0.000004494 0.000006576 -0.000047148 16 6 -0.000015886 -0.000001372 0.000006715 17 6 -0.000011662 0.000003487 0.000003657 18 1 -0.000002649 0.000000828 -0.000000319 19 1 -0.000006176 -0.000000027 -0.000003751 20 6 0.000003708 -0.000000216 -0.000001973 21 1 -0.000000494 0.000001426 -0.000001243 22 1 -0.000002457 -0.000001790 -0.000005165 23 1 0.000001249 0.000000324 -0.000002026 24 6 -0.000001946 -0.000023718 0.000010910 25 1 -0.000003097 -0.000002585 0.000000660 26 1 -0.000003485 -0.000001628 -0.000000146 27 1 0.000006990 0.000026537 0.000001830 28 8 0.000217047 0.000045331 0.000026358 29 1 -0.000153634 0.000197107 0.000263255 30 6 -0.000051809 -0.000399326 -0.000209106 31 1 -0.000014523 0.000008511 -0.000071470 32 8 0.000015257 0.000036928 -0.000001800 33 6 0.000052114 -0.000045851 0.000017680 34 8 -0.000017660 0.000062857 -0.000022928 35 8 -0.000040745 -0.000021360 0.000008216 36 11 0.000004572 -0.000002512 -0.000000888 37 8 0.000112151 0.000227305 0.000067834 38 1 0.000006465 -0.000039055 0.000045131 39 1 0.000002587 -0.000002734 -0.000003707 40 1 0.000010475 -0.000027579 -0.000030022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399326 RMS 0.000065301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380868 RMS 0.000051718 Search for a saddle point. Step number 6 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.02184 0.00011 0.00102 0.00171 0.00205 Eigenvalues --- 0.00217 0.00246 0.00289 0.00358 0.00415 Eigenvalues --- 0.00438 0.00541 0.00560 0.00616 0.00812 Eigenvalues --- 0.01068 0.01497 0.01507 0.01562 0.01850 Eigenvalues --- 0.02181 0.02342 0.03000 0.03321 0.03634 Eigenvalues --- 0.03801 0.03911 0.03970 0.04000 0.04252 Eigenvalues --- 0.04323 0.04447 0.04475 0.04554 0.04646 Eigenvalues --- 0.04690 0.04729 0.04914 0.05563 0.05828 Eigenvalues --- 0.06415 0.06641 0.07041 0.07163 0.07389 Eigenvalues --- 0.07468 0.08214 0.08344 0.08564 0.08612 Eigenvalues --- 0.09499 0.09724 0.09965 0.10460 0.11797 Eigenvalues --- 0.12002 0.12536 0.12643 0.13549 0.13998 Eigenvalues --- 0.14060 0.14321 0.14626 0.14922 0.15156 Eigenvalues --- 0.15196 0.15366 0.15661 0.16627 0.16900 Eigenvalues --- 0.17055 0.17470 0.18349 0.18511 0.21272 Eigenvalues --- 0.22618 0.23458 0.24552 0.26054 0.26109 Eigenvalues --- 0.26316 0.26686 0.26971 0.28526 0.30159 Eigenvalues --- 0.30273 0.30454 0.30764 0.31708 0.32824 Eigenvalues --- 0.32917 0.33070 0.33573 0.33625 0.33659 Eigenvalues --- 0.33695 0.33791 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34361 0.34722 0.34877 Eigenvalues --- 0.35523 0.35620 0.36730 0.39119 0.39819 Eigenvalues --- 0.40738 0.46789 0.63585 0.762001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68943 -0.65247 -0.20070 -0.10217 0.07525 A69 A64 R21 A67 A66 1 0.07373 -0.07158 -0.06019 0.05927 -0.04907 RFO step: Lambda0=4.815600114D-08 Lambda=-1.47982969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260932 RMS(Int)= 0.00028376 Iteration 2 RMS(Cart)= 0.00032873 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90842 -0.00001 0.00000 -0.00016 -0.00011 2.90831 R2 2.90651 0.00007 0.00000 -0.00002 0.00002 2.90652 R3 2.27088 -0.00011 0.00000 -0.00022 -0.00019 2.27069 R4 2.91728 0.00000 0.00000 0.00001 0.00001 2.91729 R5 2.91772 0.00000 0.00000 -0.00001 -0.00001 2.91771 R6 2.88903 -0.00007 0.00000 -0.00006 -0.00006 2.88897 R7 2.06793 0.00003 0.00000 -0.00009 -0.00007 2.06787 R8 2.06650 0.00000 0.00000 -0.00002 -0.00002 2.06649 R9 2.88706 0.00000 0.00000 0.00001 0.00000 2.88706 R10 4.74320 0.00008 0.00000 0.01213 0.01215 4.75534 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06694 R12 2.88751 -0.00002 0.00000 0.00003 0.00002 2.88752 R13 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 R15 2.05562 -0.00001 0.00000 0.00000 0.00000 2.05561 R16 2.06277 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06421 0.00000 0.00000 0.00001 0.00001 2.06422 R18 2.06017 -0.00001 0.00000 0.00000 0.00000 2.06017 R19 2.06009 -0.00003 0.00000 0.00013 0.00011 2.06020 R20 4.57730 -0.00002 0.00000 -0.00555 -0.00554 4.57176 R21 5.49592 -0.00006 0.00000 0.00247 0.00241 5.49834 R22 2.91680 -0.00001 0.00000 -0.00003 -0.00004 2.91676 R23 2.91587 0.00000 0.00000 -0.00003 -0.00003 2.91584 R24 2.89136 -0.00001 0.00000 -0.00005 -0.00005 2.89131 R25 2.06839 0.00000 0.00000 0.00002 0.00002 2.06842 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05512 0.00000 0.00000 -0.00001 -0.00001 2.05511 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06314 R31 2.06069 0.00000 0.00000 -0.00002 -0.00002 2.06068 R32 2.05875 -0.00003 0.00000 0.00007 0.00005 2.05881 R33 4.89046 -0.00007 0.00000 0.00543 0.00541 4.89586 R34 5.17784 0.00013 0.00000 -0.04795 -0.04776 5.13008 R35 5.49576 0.00000 0.00000 -0.00081 -0.00105 5.49471 R36 4.32998 -0.00008 0.00000 -0.00331 -0.00321 4.32676 R37 2.07721 -0.00008 0.00000 -0.00007 -0.00007 2.07714 R38 2.08288 -0.00007 0.00000 -0.00011 -0.00011 2.08277 R39 2.64242 -0.00001 0.00000 -0.00021 -0.00020 2.64222 R40 2.08529 -0.00001 0.00000 0.00015 0.00015 2.08544 R41 2.50733 0.00002 0.00000 -0.00007 -0.00007 2.50726 R42 2.26734 0.00002 0.00000 0.00082 0.00080 2.26814 R43 2.41565 -0.00002 0.00000 -0.00007 -0.00005 2.41560 R44 2.41497 -0.00004 0.00000 0.00000 -0.00001 2.41497 R45 5.04595 0.00000 0.00000 0.00034 0.00033 5.04628 R46 4.40604 -0.00001 0.00000 0.00002 0.00003 4.40607 R47 4.42545 0.00001 0.00000 0.00046 0.00046 4.42591 R48 2.30031 -0.00001 0.00000 -0.00097 -0.00099 2.29931 A1 2.15252 -0.00002 0.00000 0.00009 0.00007 2.15259 A2 2.06900 -0.00008 0.00000 -0.00023 -0.00019 2.06881 A3 2.06154 0.00009 0.00000 0.00014 0.00012 2.06167 A4 1.89426 -0.00001 0.00000 0.00004 0.00004 1.89430 A5 1.87299 0.00000 0.00000 0.00007 0.00004 1.87304 A6 1.88243 0.00002 0.00000 -0.00012 -0.00008 1.88235 A7 1.96322 0.00002 0.00000 -0.00013 -0.00011 1.96311 A8 1.92867 -0.00001 0.00000 0.00015 0.00012 1.92879 A9 1.91950 -0.00003 0.00000 -0.00001 -0.00002 1.91949 A10 1.88105 -0.00002 0.00000 0.00008 0.00007 1.88112 A11 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86180 A12 1.99321 0.00000 0.00000 0.00002 0.00002 1.99324 A13 1.87235 0.00000 0.00000 -0.00007 -0.00007 1.87228 A14 1.91612 0.00003 0.00000 -0.00009 -0.00008 1.91604 A15 1.93444 -0.00002 0.00000 0.00006 0.00005 1.93449 A16 1.94139 -0.00001 0.00000 0.00003 0.00002 1.94140 A17 1.92377 0.00001 0.00000 -0.00014 -0.00012 1.92364 A18 1.90481 0.00001 0.00000 0.00003 0.00003 1.90484 A19 1.93657 0.00000 0.00000 0.00010 0.00009 1.93666 A20 1.85250 0.00000 0.00000 -0.00003 -0.00003 1.85247 A21 1.90294 0.00000 0.00000 0.00002 0.00002 1.90296 A22 1.86930 0.00000 0.00000 -0.00003 -0.00003 1.86927 A23 1.97932 0.00000 0.00000 0.00006 0.00006 1.97938 A24 1.93921 0.00000 0.00000 -0.00003 -0.00003 1.93918 A25 1.88181 0.00000 0.00000 0.00002 0.00002 1.88183 A26 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A27 1.90342 0.00000 0.00000 -0.00002 -0.00002 1.90340 A28 1.87040 -0.00001 0.00000 -0.00008 -0.00009 1.87031 A29 1.95286 0.00000 0.00000 -0.00010 -0.00010 1.95276 A30 1.93121 -0.00001 0.00000 0.00006 0.00009 1.93130 A31 1.88831 0.00000 0.00000 -0.00013 -0.00013 1.88819 A32 1.89583 0.00000 0.00000 0.00015 0.00013 1.89596 A33 1.92312 0.00002 0.00000 0.00010 0.00010 1.92322 A34 1.88967 -0.00001 0.00000 -0.00002 -0.00002 1.88965 A35 1.88417 -0.00002 0.00000 0.00003 0.00002 1.88419 A36 1.88025 0.00006 0.00000 -0.00003 -0.00001 1.88024 A37 1.96011 0.00003 0.00000 0.00006 0.00007 1.96018 A38 1.93377 -0.00003 0.00000 -0.00007 -0.00008 1.93370 A39 1.91333 -0.00002 0.00000 0.00002 0.00002 1.91334 A40 1.99199 0.00001 0.00000 0.00006 0.00006 1.99205 A41 1.90727 0.00001 0.00000 -0.00010 -0.00010 1.90718 A42 1.93842 -0.00001 0.00000 0.00006 0.00005 1.93847 A43 1.89201 -0.00001 0.00000 0.00001 0.00000 1.89201 A44 1.86347 0.00000 0.00000 0.00001 0.00001 1.86348 A45 1.86587 0.00000 0.00000 -0.00004 -0.00004 1.86583 A46 1.87121 0.00000 0.00000 0.00004 0.00004 1.87124 A47 1.97798 0.00001 0.00000 0.00000 0.00000 1.97798 A48 1.93713 0.00000 0.00000 -0.00002 -0.00002 1.93711 A49 1.88242 0.00000 0.00000 0.00000 0.00000 1.88243 A50 1.88759 0.00000 0.00000 0.00000 0.00000 1.88758 A51 1.90444 0.00000 0.00000 -0.00001 -0.00001 1.90443 A52 1.87612 -0.00002 0.00000 -0.00001 -0.00001 1.87611 A53 1.95086 0.00001 0.00000 0.00005 0.00005 1.95091 A54 1.94451 0.00003 0.00000 -0.00003 -0.00002 1.94450 A55 1.89011 0.00000 0.00000 0.00003 0.00003 1.89014 A56 1.90593 -0.00002 0.00000 -0.00006 -0.00007 1.90586 A57 1.89516 0.00001 0.00000 0.00001 0.00001 1.89517 A58 1.87830 -0.00015 0.00000 -0.00143 -0.00140 1.87690 A59 1.92366 0.00038 0.00000 0.00191 0.00166 1.92532 A60 1.86343 -0.00005 0.00000 -0.00088 -0.00077 1.86267 A61 1.97289 -0.00010 0.00000 -0.00065 -0.00062 1.97227 A62 1.87308 -0.00001 0.00000 0.00057 0.00059 1.87367 A63 1.94765 -0.00009 0.00000 0.00036 0.00043 1.94808 A64 2.03091 0.00000 0.00000 0.00076 0.00066 2.03157 A65 2.09021 0.00003 0.00000 0.00009 0.00008 2.09029 A66 2.06173 -0.00003 0.00000 -0.00005 -0.00004 2.06169 A67 2.13124 -0.00001 0.00000 -0.00004 -0.00004 2.13120 A68 0.99823 -0.00001 0.00000 -0.00009 -0.00008 0.99815 A69 1.95716 0.00028 0.00000 0.00030 0.00037 1.95753 A70 2.97062 0.00007 0.00000 0.00044 0.00057 2.97119 A71 3.15137 0.00003 0.00000 0.00008 0.00007 3.15144 A72 3.12653 -0.00001 0.00000 0.00323 0.00323 3.12976 D1 0.70078 0.00004 0.00000 -0.00026 -0.00025 0.70053 D2 -1.42509 0.00002 0.00000 -0.00016 -0.00016 -1.42525 D3 2.79071 0.00005 0.00000 -0.00012 -0.00012 2.79059 D4 -2.42414 0.00004 0.00000 -0.00052 -0.00052 -2.42466 D5 1.73318 0.00001 0.00000 -0.00042 -0.00044 1.73274 D6 -0.33421 0.00004 0.00000 -0.00039 -0.00040 -0.33461 D7 -0.70738 -0.00002 0.00000 0.00026 0.00025 -0.70713 D8 1.41866 0.00000 0.00000 0.00034 0.00033 1.41899 D9 -2.79959 -0.00001 0.00000 0.00037 0.00036 -2.79923 D10 2.41761 -0.00002 0.00000 0.00052 0.00052 2.41813 D11 -1.73954 0.00000 0.00000 0.00060 0.00060 -1.73894 D12 0.32540 0.00000 0.00000 0.00063 0.00063 0.32603 D13 1.31614 0.00000 0.00000 0.00001 0.00002 1.31616 D14 -2.96103 -0.00001 0.00000 -0.00003 -0.00002 -2.96106 D15 -0.81778 -0.00003 0.00000 0.00005 0.00005 -0.81773 D16 -2.89733 0.00001 0.00000 0.00004 0.00003 -2.89730 D17 -0.89132 0.00000 0.00000 -0.00001 -0.00001 -0.89133 D18 1.25193 -0.00002 0.00000 0.00008 0.00006 1.25199 D19 -0.74465 -0.00002 0.00000 0.00004 0.00002 -0.74463 D20 1.26136 -0.00003 0.00000 0.00000 -0.00002 1.26133 D21 -2.87858 -0.00005 0.00000 0.00008 0.00005 -2.87853 D22 -2.96710 0.00000 0.00000 0.00028 0.00027 -2.96683 D23 1.24224 0.00000 0.00000 0.00024 0.00023 1.24247 D24 -0.90912 0.00000 0.00000 0.00024 0.00023 -0.90889 D25 1.23393 -0.00001 0.00000 0.00027 0.00026 1.23419 D26 -0.83991 -0.00001 0.00000 0.00023 0.00022 -0.83969 D27 -2.99127 -0.00001 0.00000 0.00023 0.00022 -2.99105 D28 -0.92386 0.00001 0.00000 0.00017 0.00019 -0.92367 D29 -2.99770 0.00001 0.00000 0.00013 0.00015 -2.99755 D30 1.13413 0.00001 0.00000 0.00013 0.00015 1.13428 D31 -3.09960 -0.00001 0.00000 0.00111 0.00109 -3.09851 D32 1.11637 0.00000 0.00000 0.00137 0.00136 1.11773 D33 -1.03543 -0.00001 0.00000 0.00127 0.00124 -1.03419 D34 -1.03158 0.00000 0.00000 0.00117 0.00117 -1.03041 D35 -3.09879 0.00000 0.00000 0.00143 0.00143 -3.09735 D36 1.03259 -0.00001 0.00000 0.00133 0.00131 1.03391 D37 1.14623 0.00000 0.00000 0.00110 0.00110 1.14733 D38 -0.92098 0.00001 0.00000 0.00136 0.00136 -0.91962 D39 -3.07278 -0.00001 0.00000 0.00126 0.00124 -3.07154 D40 -1.13427 0.00000 0.00000 0.00001 0.00001 -1.13426 D41 1.02137 0.00000 0.00000 0.00006 0.00005 1.02142 D42 3.11077 0.00001 0.00000 0.00002 0.00002 3.11079 D43 3.03429 0.00000 0.00000 -0.00004 -0.00005 3.03425 D44 -1.09325 0.00000 0.00000 0.00000 0.00000 -1.09325 D45 0.99615 0.00001 0.00000 -0.00004 -0.00004 0.99611 D46 0.96896 -0.00001 0.00000 0.00006 0.00005 0.96902 D47 3.12461 -0.00002 0.00000 0.00010 0.00010 3.12470 D48 -1.06918 0.00000 0.00000 0.00006 0.00006 -1.06912 D49 -1.03064 0.00002 0.00000 -0.00011 -0.00010 -1.03074 D50 1.09076 0.00002 0.00000 -0.00013 -0.00012 1.09064 D51 -3.13815 0.00002 0.00000 -0.00021 -0.00020 -3.13836 D52 1.12780 0.00001 0.00000 -0.00010 -0.00010 1.12770 D53 -3.03398 0.00000 0.00000 -0.00013 -0.00012 -3.03411 D54 -0.97971 0.00000 0.00000 -0.00020 -0.00020 -0.97991 D55 -3.12117 0.00000 0.00000 -0.00007 -0.00007 -3.12125 D56 -0.99977 0.00000 0.00000 -0.00009 -0.00010 -0.99986 D57 1.05450 0.00000 0.00000 -0.00017 -0.00017 1.05433 D58 0.83287 -0.00001 0.00000 -0.00003 -0.00002 0.83284 D59 -1.29694 -0.00002 0.00000 0.00006 0.00005 -1.29689 D60 2.98160 -0.00001 0.00000 0.00010 0.00009 2.98170 D61 -1.24582 0.00001 0.00000 -0.00009 -0.00008 -1.24590 D62 2.90756 0.00000 0.00000 0.00000 0.00000 2.90756 D63 0.90292 0.00000 0.00000 0.00004 0.00004 0.90296 D64 2.89119 0.00004 0.00000 -0.00011 -0.00009 2.89110 D65 0.76138 0.00003 0.00000 -0.00003 -0.00002 0.76137 D66 -1.24326 0.00004 0.00000 0.00001 0.00002 -1.24323 D67 2.94884 0.00002 0.00000 0.00066 0.00066 2.94950 D68 -1.25927 0.00002 0.00000 0.00069 0.00069 -1.25858 D69 0.89085 0.00002 0.00000 0.00065 0.00065 0.89150 D70 -1.25244 0.00001 0.00000 0.00069 0.00069 -1.25175 D71 0.82263 0.00001 0.00000 0.00072 0.00072 0.82335 D72 2.97275 0.00001 0.00000 0.00068 0.00069 2.97343 D73 0.90520 -0.00003 0.00000 0.00066 0.00065 0.90585 D74 2.98027 -0.00003 0.00000 0.00069 0.00068 2.98095 D75 -1.15280 -0.00003 0.00000 0.00065 0.00065 -1.15215 D76 3.00152 0.00001 0.00000 0.00092 0.00093 3.00245 D77 -1.20982 0.00001 0.00000 0.00098 0.00099 -1.20883 D78 0.91404 0.00004 0.00000 0.00101 0.00103 0.91506 D79 0.93746 0.00001 0.00000 0.00101 0.00101 0.93847 D80 3.00931 0.00000 0.00000 0.00106 0.00106 3.01037 D81 -1.15002 0.00003 0.00000 0.00109 0.00110 -1.14892 D82 -1.23556 0.00001 0.00000 0.00096 0.00096 -1.23460 D83 0.83629 0.00000 0.00000 0.00101 0.00101 0.83730 D84 2.96014 0.00003 0.00000 0.00105 0.00105 2.96120 D85 -3.13955 0.00016 0.00000 0.04839 0.04850 -3.09105 D86 -1.03691 0.00017 0.00000 0.04748 0.04747 -0.98944 D87 1.07632 0.00003 0.00000 0.04803 0.04811 1.12443 D88 -0.05495 0.00006 0.00000 -0.00145 -0.00142 -0.05637 D89 3.08372 0.00004 0.00000 -0.00109 -0.00109 3.08263 D90 -3.00465 0.00023 0.00000 0.00468 0.00475 -2.99990 D91 -1.76058 0.00020 0.00000 0.00686 0.00692 -1.75367 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.087679 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-7.488771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017201 -1.696407 0.035804 2 6 0 -1.240234 -1.549381 1.356132 3 6 0 0.113596 -0.870978 1.055935 4 1 0 -0.076676 0.192688 0.883203 5 1 0 0.712942 -0.949837 1.967192 6 6 0 0.859857 -1.463342 -0.138328 7 1 0 1.157899 -2.497946 0.054311 8 6 0 -1.072466 -2.964392 1.950677 9 1 0 -0.685341 -2.842912 2.964415 10 1 0 -0.370200 -3.584819 1.398259 11 1 0 -2.032053 -3.480975 2.012778 12 6 0 -2.076446 -0.682855 2.297961 13 1 0 -1.495830 -0.548998 3.213480 14 1 0 -3.020001 -1.161750 2.560426 15 1 0 -2.261573 0.296683 1.856605 16 6 0 -1.355915 -2.096373 -1.293999 17 6 0 0.000643 -1.367522 -1.398245 18 1 0 -0.189696 -0.314081 -1.626485 19 1 0 0.520627 -1.790893 -2.261592 20 6 0 -1.198486 -3.631282 -1.304250 21 1 0 -0.916290 -3.920434 -2.318727 22 1 0 -0.425571 -3.989475 -0.628237 23 1 0 -2.142120 -4.122677 -1.060708 24 6 0 -2.291036 -1.668102 -2.426727 25 1 0 -1.758755 -1.821678 -3.367499 26 1 0 -3.202270 -2.266716 -2.447285 27 1 0 -2.567377 -0.617934 -2.338760 28 8 0 -3.197726 -1.472353 0.036498 29 1 0 -5.537489 -0.165812 0.470271 30 6 0 -5.000597 0.786465 0.355808 31 1 0 -4.701393 1.122094 1.362075 32 8 0 -2.721666 2.685562 -0.901644 33 6 0 -1.704652 3.047180 -0.130104 34 8 0 -1.394868 2.336220 0.886051 35 8 0 -1.061628 4.107568 -0.438715 36 11 0 0.355181 3.789044 1.398831 37 8 0 -3.916319 0.630947 -0.513168 38 1 0 -3.263931 1.652401 -0.620355 39 1 0 1.786076 -0.904521 -0.295195 40 1 0 -5.730466 1.517920 -0.031658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539013 0.000000 3 C 2.502458 1.543763 0.000000 4 H 2.837675 2.147633 1.094269 0.000000 5 H 3.426559 2.132544 1.093537 1.761786 0.000000 6 C 2.891730 2.578990 1.527764 2.159410 2.172207 7 H 3.274762 2.888867 2.177348 3.074207 2.500748 8 C 2.483354 1.543984 2.567040 3.478254 2.691912 9 H 3.415419 2.137219 2.858168 3.730521 2.556049 10 H 2.852191 2.213988 2.777801 3.823741 2.905170 11 H 2.663330 2.188428 3.511615 4.312219 3.734131 12 C 2.479547 1.528777 2.524738 2.601383 2.821590 13 H 3.418479 2.125050 2.710890 2.827417 2.567602 14 H 2.768607 2.183611 3.488191 3.648389 3.785723 15 H 2.710616 2.168307 2.765128 2.394180 3.227038 16 C 1.538066 2.708464 3.030387 3.408292 4.028657 17 C 2.497270 3.026457 2.506455 2.765003 3.465256 18 H 2.830866 3.394937 2.756355 2.562835 3.759448 19 H 3.424547 4.030742 3.466684 3.765779 4.315897 20 C 2.491943 3.378415 3.861517 4.546004 4.641771 21 H 3.420836 4.385365 4.663496 5.279686 5.463328 22 H 2.869215 3.248916 3.584991 4.460567 4.155943 23 H 2.665469 3.643675 4.487981 5.164031 5.233208 24 C 2.477872 3.927888 4.306576 4.395630 5.370876 25 H 3.415400 4.759800 4.896559 4.995550 5.943763 26 H 2.809870 4.339370 5.021514 5.187499 6.045714 27 H 2.665399 4.034988 4.333082 4.152318 5.423271 28 O 1.201599 2.362021 3.516498 3.637337 4.392485 29 H 3.863148 4.600589 5.724948 5.488125 6.474825 30 C 3.894575 4.538409 5.421464 4.987556 6.185130 31 H 4.111913 4.372235 5.220170 4.741426 5.828729 32 O 4.536159 5.022642 4.951747 4.049206 5.765663 33 C 4.756767 4.853138 4.479360 3.438782 5.120503 34 O 4.168009 3.916986 3.548302 2.516420 4.050913 35 O 5.901222 5.937545 5.329263 4.247810 5.874932 36 Na 6.129944 5.571889 4.678862 3.658709 4.786232 37 O 3.053621 3.925499 4.578000 4.109110 5.484626 38 H 3.633097 4.272383 4.537078 3.814452 5.411336 39 H 3.898918 3.507317 2.150317 2.462181 2.504409 40 H 4.911700 5.612173 6.406462 5.878653 7.183504 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 3.217292 2.964508 0.000000 9 H 3.730666 3.461971 1.091919 0.000000 10 H 2.893925 2.307070 1.087784 1.761416 0.000000 11 H 4.130525 3.870107 1.091568 1.768154 1.774872 12 C 3.894423 4.334686 2.516743 2.654276 3.484557 13 H 4.197606 4.563006 2.758266 2.445601 3.711910 14 H 4.735771 5.051820 2.722903 2.905194 3.774035 15 H 4.101312 4.769801 3.472381 3.683586 4.342053 16 C 2.577974 2.880705 3.370716 4.375052 3.230381 17 C 1.528012 2.174171 3.862233 4.656196 3.588086 18 H 2.153363 3.067630 4.538669 5.264695 4.458630 19 H 2.174998 2.503886 4.653843 5.465551 4.172080 20 C 3.208756 2.946640 3.324932 4.371081 2.826972 21 H 3.734454 3.457896 4.377925 5.396850 3.771848 22 H 2.876401 2.279892 2.849574 3.780111 2.067244 23 H 4.115181 3.843585 3.399150 4.467842 3.078232 24 C 3.899593 4.328896 4.725140 5.746551 4.689769 25 H 4.172898 4.546756 5.482681 6.502943 5.267751 26 H 4.741051 5.032149 4.936080 5.996118 4.954415 27 H 4.159633 4.810293 5.112719 6.051137 5.253123 28 O 4.061357 4.474777 3.225987 4.094289 3.783095 29 H 6.555914 7.102119 5.473580 6.077085 6.265114 30 C 6.296882 6.986082 5.660632 6.212781 6.452551 31 H 6.313730 7.010438 5.496811 5.866638 6.396528 32 O 5.533838 6.544741 6.540457 7.046777 7.080722 33 C 5.188600 6.243126 6.392832 6.731139 6.935421 34 O 4.535395 5.529699 5.416074 5.625517 6.030838 35 O 5.900625 6.985857 7.464712 7.748036 7.938851 36 Na 5.495918 6.479069 6.924710 6.893228 7.409456 37 O 5.228614 5.988297 5.204277 5.882219 5.831055 38 H 5.190937 6.101896 5.720795 6.301392 6.314820 39 H 1.093055 1.748074 4.178310 4.526624 3.834228 40 H 7.234063 7.973967 6.761490 7.310718 7.537577 11 12 13 14 15 11 H 0.000000 12 C 2.812966 0.000000 13 H 3.213364 1.092341 0.000000 14 H 2.579683 1.090195 1.767779 0.000000 15 H 3.787845 1.090211 1.772752 1.788185 0.000000 16 C 3.648158 3.926751 4.767737 4.301081 4.058723 17 C 4.498179 4.294765 4.917055 4.983745 4.298982 18 H 5.164080 4.370022 5.018609 5.124392 4.098490 19 H 5.257640 5.363026 5.965300 6.015291 5.390561 20 C 3.423463 4.737084 5.477114 4.934798 5.152676 21 H 4.494440 5.756883 6.504442 5.986826 6.085003 22 H 3.132781 4.713996 5.266984 4.989456 5.283606 23 H 3.141689 4.808050 5.608703 4.759241 5.296765 24 C 4.802373 4.831091 5.804885 5.065519 4.712556 25 H 5.636962 5.787511 6.708064 6.096437 5.659641 26 H 4.768227 5.127714 6.156846 5.131407 5.096998 27 H 5.236359 4.663090 5.655116 4.950013 4.304780 28 O 3.049432 2.644767 3.720517 2.549171 2.705302 29 H 5.065345 3.947987 4.899698 3.420290 3.587123 30 C 5.456084 3.805459 4.715204 3.546639 3.161413 31 H 5.360694 3.320252 4.061513 3.078810 2.622706 32 O 6.855334 4.690417 5.375808 5.184279 3.677821 33 C 6.878658 4.466194 4.914841 5.165674 3.438372 34 O 5.959469 3.401889 3.708316 4.204805 2.419269 35 O 8.033525 5.609581 5.933858 6.371482 4.607733 36 Na 7.676522 5.169054 5.053494 6.103402 4.387886 37 O 5.180614 3.607444 4.597711 3.669350 2.909595 38 H 5.899361 3.921748 4.761369 4.253977 2.996335 39 H 5.151986 4.657539 4.817479 5.596348 4.738839 40 H 6.545757 4.860288 5.721470 4.609355 4.134027 16 17 18 19 20 16 C 0.000000 17 C 1.543483 0.000000 18 H 2.155731 1.094559 0.000000 19 H 2.133299 1.093157 1.757524 0.000000 20 C 1.542996 2.563466 3.482142 2.694232 0.000000 21 H 2.137882 2.864509 3.743383 2.569619 1.091974 22 H 2.211926 2.765720 3.815842 2.897740 1.087517 23 H 2.185967 3.506600 4.317113 3.737587 1.091433 24 C 1.530013 2.529806 2.624765 2.819183 2.511513 25 H 2.130056 2.679496 2.786740 2.533685 2.800994 26 H 2.183600 3.488221 3.682675 3.757772 2.680247 27 H 2.178290 2.835697 2.500606 3.304172 3.467613 28 O 2.356245 3.506999 3.627031 4.382788 3.233503 29 H 4.932066 5.967108 5.746065 6.841398 5.829696 30 C 4.931159 5.720907 5.318408 6.631551 6.060391 31 H 5.348409 5.993889 5.599062 6.991848 6.478752 32 O 4.988599 4.907655 3.991757 5.692149 6.510353 33 C 5.285111 4.899572 3.978985 5.736031 6.799756 34 O 4.939840 4.569811 3.845696 5.532616 6.359801 35 O 6.269529 5.659129 4.660692 6.373245 7.788305 36 Na 6.694574 5.877033 5.126897 6.675460 8.048713 37 O 3.821471 4.485514 4.002534 5.348718 5.116545 38 H 4.260002 4.514697 3.785534 5.373342 5.714113 39 H 3.505742 2.149154 2.454512 2.500746 4.166657 40 H 5.813202 6.560409 6.049780 7.415997 6.976577 21 22 23 24 25 21 H 0.000000 22 H 1.761627 0.000000 23 H 1.768100 1.775194 0.000000 24 C 2.640945 3.478979 2.813027 0.000000 25 H 2.492880 3.739021 3.280679 1.091769 0.000000 26 H 2.824362 3.739905 2.547765 1.090462 1.768782 27 H 3.692289 4.345171 3.754661 1.089475 1.777968 28 O 4.092083 3.802975 3.056531 2.632088 3.712124 29 H 6.575043 6.477563 5.434078 4.603144 5.634643 30 C 6.781564 6.686465 5.854664 4.594467 5.583455 31 H 7.300850 6.955008 6.318811 5.286780 6.300300 32 O 6.993332 7.064200 6.834712 4.633111 5.227126 33 C 7.345695 7.169288 7.243221 5.277519 5.847172 34 O 7.045947 6.576247 6.787165 5.273729 5.959297 35 O 8.246478 8.124198 8.324138 6.230731 6.649791 36 Na 8.652915 8.076134 8.653391 7.170621 7.659427 37 O 5.742412 5.791965 5.103383 3.404245 4.337933 38 H 6.281113 6.315624 5.899482 3.903235 4.677774 39 H 4.526941 3.810412 5.135490 4.663618 4.779754 40 H 7.614637 7.670021 6.763986 5.264673 6.168893 26 27 28 29 30 26 H 0.000000 27 H 1.770126 0.000000 28 O 2.607721 2.601774 0.000000 29 H 4.287094 4.112984 2.714719 0.000000 30 C 4.518100 3.892763 2.907674 1.099176 0.000000 31 H 5.314378 4.612798 3.278616 1.775690 1.102153 32 O 5.210090 3.605856 4.288940 4.235723 3.222000 33 C 5.987459 4.365262 4.762689 5.037302 4.026189 34 O 5.963627 4.527827 4.298519 4.857401 3.960326 35 O 7.017706 5.311104 5.993685 6.254708 5.213105 36 Na 8.007514 6.475522 6.493181 7.157281 6.227980 37 O 3.556279 2.590779 2.289625 2.056738 1.398201 38 H 4.324459 2.931301 3.193733 3.108767 2.172269 39 H 5.600952 4.817763 5.027001 7.400422 7.024399 40 H 5.152718 4.459791 3.919331 1.767520 1.103569 31 32 33 34 35 31 H 0.000000 32 O 3.389421 0.000000 33 C 3.861737 1.326785 0.000000 34 O 3.554406 2.253505 1.278280 0.000000 35 O 5.040217 2.234307 1.277945 2.236901 0.000000 36 Na 5.716897 3.997104 2.670377 2.331590 2.342088 37 O 2.091435 2.408226 3.297937 3.350147 4.499078 38 H 2.505504 1.200249 2.148745 2.496050 3.303177 39 H 6.995782 5.794499 5.275261 4.692138 5.766373 40 H 1.777121 3.342626 4.307611 4.506575 5.354439 36 37 38 39 40 36 Na 0.000000 37 O 5.645797 0.000000 38 H 4.662652 1.216745 0.000000 39 H 5.191025 5.909525 5.669757 0.000000 40 H 6.651271 2.075983 2.539380 7.901651 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4818136 0.2577346 0.2273294 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.5981856980 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127741 A.U. after 11 cycles Convg = 0.2423D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031038 0.000005488 -0.000001832 2 6 -0.000013565 0.000004987 -0.000008780 3 6 -0.000003411 0.000007615 -0.000009605 4 1 0.000003588 -0.000009152 -0.000000602 5 1 0.000000338 0.000000325 -0.000001592 6 6 0.000006220 0.000000218 -0.000001261 7 1 0.000001845 0.000000771 -0.000002372 8 6 0.000004467 0.000001288 0.000000681 9 1 0.000003826 -0.000000226 -0.000001137 10 1 0.000001594 0.000000998 -0.000000892 11 1 0.000003011 0.000000228 0.000000150 12 6 0.000000465 -0.000016039 -0.000002066 13 1 0.000002507 -0.000002723 0.000000959 14 1 0.000003676 -0.000000834 -0.000000345 15 1 0.000004479 0.000000725 -0.000010842 16 6 -0.000004909 -0.000001151 0.000004286 17 6 -0.000005375 0.000001365 -0.000000740 18 1 -0.000001829 0.000000644 -0.000001202 19 1 -0.000003320 0.000000428 -0.000002743 20 6 0.000000829 0.000000590 -0.000000953 21 1 -0.000001746 0.000000230 -0.000001027 22 1 -0.000000231 -0.000000116 -0.000002499 23 1 0.000000057 0.000000190 0.000000745 24 6 -0.000002045 -0.000008112 0.000003449 25 1 -0.000003235 -0.000000712 0.000000210 26 1 -0.000002440 -0.000001089 0.000000991 27 1 0.000000282 0.000008124 0.000001738 28 8 0.000065120 0.000017486 0.000020593 29 1 -0.000059697 0.000043929 0.000039694 30 6 -0.000008023 -0.000064136 -0.000028085 31 1 0.000004109 0.000003244 -0.000012670 32 8 0.000009083 0.000004965 -0.000003718 33 6 0.000013250 -0.000010895 0.000005030 34 8 -0.000008287 0.000014035 -0.000007444 35 8 -0.000003741 -0.000009769 0.000003956 36 11 -0.000003971 0.000002561 -0.000001729 37 8 0.000014762 0.000034381 -0.000012342 38 1 -0.000013891 0.000004888 0.000023153 39 1 0.000000568 -0.000000081 -0.000003690 40 1 0.000026680 -0.000034669 0.000014532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065120 RMS 0.000014407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060928 RMS 0.000010231 Search for a saddle point. Step number 7 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 Eigenvalues --- -0.02185 -0.00010 0.00079 0.00149 0.00191 Eigenvalues --- 0.00213 0.00232 0.00288 0.00355 0.00418 Eigenvalues --- 0.00439 0.00545 0.00563 0.00619 0.00814 Eigenvalues --- 0.01115 0.01500 0.01528 0.01565 0.01883 Eigenvalues --- 0.02129 0.02359 0.03027 0.03342 0.03634 Eigenvalues --- 0.03801 0.03912 0.03970 0.04001 0.04252 Eigenvalues --- 0.04323 0.04447 0.04475 0.04553 0.04645 Eigenvalues --- 0.04690 0.04729 0.04913 0.05562 0.05828 Eigenvalues --- 0.06415 0.06642 0.07041 0.07163 0.07390 Eigenvalues --- 0.07476 0.08213 0.08333 0.08575 0.08612 Eigenvalues --- 0.09590 0.09711 0.09963 0.10460 0.11797 Eigenvalues --- 0.12002 0.12536 0.12643 0.13557 0.13998 Eigenvalues --- 0.14052 0.14320 0.14626 0.14926 0.15184 Eigenvalues --- 0.15197 0.15367 0.15664 0.16636 0.16900 Eigenvalues --- 0.17057 0.17470 0.18346 0.18509 0.21279 Eigenvalues --- 0.22647 0.23458 0.24636 0.26055 0.26113 Eigenvalues --- 0.26317 0.26687 0.26973 0.28536 0.30159 Eigenvalues --- 0.30280 0.30460 0.30778 0.31715 0.32824 Eigenvalues --- 0.32917 0.33071 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33791 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34723 0.34877 Eigenvalues --- 0.35523 0.35602 0.36776 0.39141 0.39818 Eigenvalues --- 0.40741 0.46790 0.63586 0.762471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68912 -0.65228 -0.20129 -0.10674 0.07519 A69 A64 A67 R21 A66 1 0.07478 -0.07154 0.05923 -0.05646 -0.04902 RFO step: Lambda0=1.155827453D-09 Lambda=-1.07276139D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03516353 RMS(Int)= 0.00056479 Iteration 2 RMS(Cart)= 0.00091879 RMS(Int)= 0.00003588 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00003559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90831 -0.00002 0.00000 -0.00079 -0.00086 2.90745 R2 2.90652 0.00001 0.00000 0.00040 0.00035 2.90688 R3 2.27069 -0.00004 0.00000 -0.00064 -0.00067 2.27003 R4 2.91729 0.00000 0.00000 0.00066 0.00065 2.91794 R5 2.91771 0.00000 0.00000 0.00008 0.00008 2.91779 R6 2.88897 -0.00002 0.00000 -0.00097 -0.00098 2.88799 R7 2.06787 0.00000 0.00000 0.00022 0.00020 2.06807 R8 2.06649 0.00000 0.00000 0.00022 0.00022 2.06671 R9 2.88706 0.00000 0.00000 0.00031 0.00033 2.88738 R10 4.75534 0.00001 0.00000 -0.09240 -0.09242 4.66292 R11 2.06694 0.00000 0.00000 -0.00004 -0.00004 2.06690 R12 2.88752 0.00000 0.00000 0.00026 0.00029 2.88781 R13 2.06558 0.00000 0.00000 0.00004 0.00004 2.06562 R14 2.06343 0.00000 0.00000 -0.00012 -0.00012 2.06331 R15 2.05561 0.00000 0.00000 -0.00038 -0.00038 2.05523 R16 2.06276 0.00000 0.00000 0.00005 0.00005 2.06282 R17 2.06422 0.00000 0.00000 -0.00010 -0.00010 2.06413 R18 2.06017 0.00000 0.00000 -0.00006 -0.00006 2.06012 R19 2.06020 -0.00001 0.00000 0.00001 0.00002 2.06022 R20 4.57176 -0.00001 0.00000 0.00531 0.00529 4.57705 R21 5.49834 -0.00001 0.00000 0.05275 0.05280 5.55114 R22 2.91676 0.00000 0.00000 0.00114 0.00115 2.91791 R23 2.91584 0.00000 0.00000 0.00003 0.00003 2.91587 R24 2.89131 0.00000 0.00000 -0.00042 -0.00042 2.89088 R25 2.06842 0.00000 0.00000 -0.00014 -0.00014 2.06828 R26 2.06577 0.00000 0.00000 0.00007 0.00007 2.06584 R27 2.06353 0.00000 0.00000 -0.00004 -0.00004 2.06349 R28 2.05511 0.00000 0.00000 -0.00019 -0.00019 2.05492 R29 2.06251 0.00000 0.00000 -0.00001 -0.00001 2.06250 R30 2.06314 0.00000 0.00000 0.00001 0.00001 2.06315 R31 2.06068 0.00000 0.00000 0.00029 0.00029 2.06096 R32 2.05881 0.00000 0.00000 -0.00001 0.00001 2.05882 R33 4.89586 -0.00002 0.00000 -0.02473 -0.02471 4.87116 R34 5.13008 0.00005 0.00000 0.08067 0.08050 5.21057 R35 5.49471 -0.00003 0.00000 0.00996 0.01019 5.50490 R36 4.32676 0.00000 0.00000 -0.00522 -0.00531 4.32145 R37 2.07714 -0.00001 0.00000 -0.00104 -0.00103 2.07611 R38 2.08277 -0.00001 0.00000 -0.00005 -0.00005 2.08272 R39 2.64222 0.00000 0.00000 -0.00089 -0.00090 2.64132 R40 2.08544 -0.00004 0.00000 -0.00095 -0.00095 2.08449 R41 2.50726 0.00000 0.00000 -0.00017 -0.00017 2.50709 R42 2.26814 0.00001 0.00000 -0.00102 -0.00100 2.26714 R43 2.41560 -0.00001 0.00000 -0.00019 -0.00021 2.41539 R44 2.41497 -0.00001 0.00000 0.00000 0.00000 2.41497 R45 5.04628 0.00000 0.00000 -0.00382 -0.00382 5.04246 R46 4.40607 0.00000 0.00000 -0.00075 -0.00075 4.40532 R47 4.42591 0.00000 0.00000 -0.00621 -0.00620 4.41970 R48 2.29931 0.00001 0.00000 0.00095 0.00097 2.30028 A1 2.15259 0.00000 0.00000 -0.00276 -0.00282 2.14978 A2 2.06881 -0.00003 0.00000 0.00153 0.00151 2.07033 A3 2.06167 0.00003 0.00000 0.00111 0.00115 2.06282 A4 1.89430 0.00000 0.00000 -0.00400 -0.00403 1.89027 A5 1.87304 0.00001 0.00000 0.00340 0.00343 1.87646 A6 1.88235 -0.00001 0.00000 0.00055 0.00052 1.88286 A7 1.96311 0.00000 0.00000 0.00039 0.00038 1.96349 A8 1.92879 0.00001 0.00000 0.00063 0.00067 1.92946 A9 1.91949 -0.00001 0.00000 -0.00092 -0.00093 1.91856 A10 1.88112 0.00000 0.00000 -0.00045 -0.00043 1.88069 A11 1.86180 0.00000 0.00000 -0.00033 -0.00033 1.86147 A12 1.99324 0.00000 0.00000 -0.00143 -0.00146 1.99178 A13 1.87228 0.00000 0.00000 0.00031 0.00031 1.87259 A14 1.91604 0.00001 0.00000 0.00220 0.00219 1.91823 A15 1.93449 0.00000 0.00000 -0.00028 -0.00026 1.93423 A16 1.94140 0.00000 0.00000 -0.00030 -0.00029 1.94112 A17 1.92364 0.00000 0.00000 0.00099 0.00096 1.92460 A18 1.90484 0.00000 0.00000 0.00024 0.00025 1.90509 A19 1.93666 0.00000 0.00000 -0.00017 -0.00016 1.93650 A20 1.85247 0.00000 0.00000 -0.00017 -0.00018 1.85230 A21 1.90296 0.00000 0.00000 -0.00065 -0.00064 1.90232 A22 1.86927 0.00000 0.00000 -0.00042 -0.00042 1.86885 A23 1.97938 0.00000 0.00000 0.00077 0.00077 1.98015 A24 1.93918 0.00000 0.00000 0.00059 0.00059 1.93976 A25 1.88183 0.00000 0.00000 -0.00051 -0.00051 1.88133 A26 1.88757 0.00000 0.00000 -0.00053 -0.00053 1.88704 A27 1.90340 0.00000 0.00000 0.00000 0.00000 1.90340 A28 1.87031 0.00000 0.00000 0.00080 0.00081 1.87113 A29 1.95276 0.00000 0.00000 0.00002 0.00001 1.95277 A30 1.93130 -0.00001 0.00000 -0.00098 -0.00100 1.93030 A31 1.88819 0.00000 0.00000 -0.00022 -0.00023 1.88796 A32 1.89596 0.00000 0.00000 0.00032 0.00034 1.89630 A33 1.92322 0.00000 0.00000 0.00011 0.00010 1.92333 A34 1.88965 0.00000 0.00000 -0.00256 -0.00258 1.88707 A35 1.88419 -0.00001 0.00000 0.00321 0.00322 1.88741 A36 1.88024 0.00001 0.00000 0.00019 0.00018 1.88041 A37 1.96018 0.00001 0.00000 0.00036 0.00036 1.96053 A38 1.93370 -0.00001 0.00000 -0.00054 -0.00052 1.93317 A39 1.91334 -0.00001 0.00000 -0.00058 -0.00058 1.91276 A40 1.99205 0.00000 0.00000 0.00093 0.00091 1.99296 A41 1.90718 0.00000 0.00000 0.00011 0.00011 1.90728 A42 1.93847 0.00000 0.00000 -0.00010 -0.00008 1.93838 A43 1.89201 0.00000 0.00000 -0.00080 -0.00079 1.89122 A44 1.86348 0.00000 0.00000 -0.00045 -0.00045 1.86303 A45 1.86583 0.00000 0.00000 0.00024 0.00024 1.86607 A46 1.87124 0.00000 0.00000 -0.00060 -0.00060 1.87065 A47 1.97798 0.00000 0.00000 0.00055 0.00055 1.97853 A48 1.93711 0.00000 0.00000 0.00095 0.00095 1.93806 A49 1.88243 0.00000 0.00000 -0.00039 -0.00039 1.88204 A50 1.88758 0.00000 0.00000 -0.00092 -0.00092 1.88666 A51 1.90443 0.00000 0.00000 0.00028 0.00028 1.90471 A52 1.87611 0.00000 0.00000 -0.00028 -0.00028 1.87584 A53 1.95091 0.00000 0.00000 0.00007 0.00007 1.95098 A54 1.94450 0.00000 0.00000 0.00002 0.00001 1.94450 A55 1.89014 0.00000 0.00000 -0.00038 -0.00038 1.88976 A56 1.90586 0.00000 0.00000 0.00000 0.00001 1.90587 A57 1.89517 0.00000 0.00000 0.00055 0.00055 1.89571 A58 1.87690 -0.00001 0.00000 -0.00322 -0.00325 1.87365 A59 1.92532 0.00006 0.00000 0.01369 0.01392 1.93924 A60 1.86267 -0.00001 0.00000 -0.00302 -0.00314 1.85953 A61 1.97227 -0.00002 0.00000 -0.00245 -0.00248 1.96979 A62 1.87367 0.00000 0.00000 -0.00252 -0.00255 1.87112 A63 1.94808 -0.00001 0.00000 -0.00294 -0.00302 1.94506 A64 2.03157 0.00001 0.00000 0.00087 0.00096 2.03253 A65 2.09029 0.00001 0.00000 0.00050 0.00051 2.09080 A66 2.06169 0.00000 0.00000 -0.00038 -0.00037 2.06132 A67 2.13120 0.00000 0.00000 -0.00012 -0.00014 2.13107 A68 0.99815 -0.00001 0.00000 0.00078 0.00078 0.99892 A69 1.95753 0.00004 0.00000 0.00427 0.00421 1.96174 A70 2.97119 0.00000 0.00000 -0.00075 -0.00085 2.97034 A71 3.15144 0.00001 0.00000 0.00119 0.00122 3.15265 A72 3.12976 0.00001 0.00000 -0.01265 -0.01265 3.11711 D1 0.70053 0.00001 0.00000 0.02073 0.02071 0.72124 D2 -1.42525 0.00001 0.00000 0.02057 0.02056 -1.40469 D3 2.79059 0.00002 0.00000 0.01955 0.01954 2.81013 D4 -2.42466 0.00001 0.00000 0.02954 0.02954 -2.39512 D5 1.73274 0.00001 0.00000 0.02938 0.02939 1.76213 D6 -0.33461 0.00001 0.00000 0.02836 0.02837 -0.30624 D7 -0.70713 -0.00001 0.00000 -0.01569 -0.01566 -0.72279 D8 1.41899 0.00000 0.00000 -0.01486 -0.01485 1.40414 D9 -2.79923 0.00000 0.00000 -0.01372 -0.01370 -2.81293 D10 2.41813 0.00000 0.00000 -0.02446 -0.02445 2.39368 D11 -1.73894 0.00000 0.00000 -0.02363 -0.02364 -1.76258 D12 0.32603 0.00000 0.00000 -0.02249 -0.02249 0.30354 D13 1.31616 0.00000 0.00000 -0.00990 -0.00991 1.30626 D14 -2.96106 -0.00001 0.00000 -0.00991 -0.00992 -2.97097 D15 -0.81773 -0.00001 0.00000 -0.01144 -0.01143 -0.82916 D16 -2.89730 0.00000 0.00000 -0.00806 -0.00806 -2.90536 D17 -0.89133 0.00000 0.00000 -0.00808 -0.00807 -0.89940 D18 1.25199 0.00000 0.00000 -0.00960 -0.00958 1.24241 D19 -0.74463 0.00000 0.00000 -0.00852 -0.00850 -0.75313 D20 1.26133 0.00000 0.00000 -0.00853 -0.00851 1.25283 D21 -2.87853 -0.00001 0.00000 -0.01006 -0.01002 -2.88855 D22 -2.96683 0.00000 0.00000 -0.00043 -0.00044 -2.96727 D23 1.24247 0.00000 0.00000 0.00002 0.00002 1.24249 D24 -0.90889 0.00000 0.00000 -0.00101 -0.00101 -0.90990 D25 1.23419 0.00000 0.00000 0.00206 0.00208 1.23627 D26 -0.83969 0.00000 0.00000 0.00251 0.00253 -0.83716 D27 -2.99105 0.00000 0.00000 0.00149 0.00151 -2.98954 D28 -0.92367 0.00000 0.00000 0.00165 0.00163 -0.92204 D29 -2.99755 0.00000 0.00000 0.00210 0.00208 -2.99546 D30 1.13428 0.00000 0.00000 0.00108 0.00106 1.13534 D31 -3.09851 0.00000 0.00000 -0.02162 -0.02160 -3.12010 D32 1.11773 0.00000 0.00000 -0.02186 -0.02184 1.09590 D33 -1.03419 0.00000 0.00000 -0.02129 -0.02125 -1.05544 D34 -1.03041 0.00000 0.00000 -0.02577 -0.02578 -1.05619 D35 -3.09735 0.00000 0.00000 -0.02601 -0.02602 -3.12338 D36 1.03391 0.00000 0.00000 -0.02545 -0.02544 1.00847 D37 1.14733 0.00000 0.00000 -0.02549 -0.02548 1.12184 D38 -0.91962 0.00000 0.00000 -0.02572 -0.02573 -0.94534 D39 -3.07154 0.00000 0.00000 -0.02516 -0.02514 -3.09668 D40 -1.13426 0.00000 0.00000 -0.00023 -0.00023 -1.13449 D41 1.02142 0.00000 0.00000 0.00005 0.00004 1.02147 D42 3.11079 0.00000 0.00000 0.00001 0.00000 3.11079 D43 3.03425 0.00000 0.00000 -0.00029 -0.00029 3.03396 D44 -1.09325 0.00000 0.00000 -0.00002 -0.00001 -1.09326 D45 0.99611 0.00000 0.00000 -0.00006 -0.00005 0.99606 D46 0.96902 0.00000 0.00000 -0.00188 -0.00188 0.96713 D47 3.12470 0.00000 0.00000 -0.00161 -0.00161 3.12310 D48 -1.06912 0.00000 0.00000 -0.00165 -0.00165 -1.07077 D49 -1.03074 0.00000 0.00000 0.00529 0.00528 -1.02546 D50 1.09064 0.00000 0.00000 0.00498 0.00497 1.09561 D51 -3.13836 0.00000 0.00000 0.00529 0.00528 -3.13307 D52 1.12770 0.00000 0.00000 0.00548 0.00548 1.13318 D53 -3.03411 0.00000 0.00000 0.00517 0.00517 -3.02894 D54 -0.97991 0.00000 0.00000 0.00548 0.00548 -0.97444 D55 -3.12125 0.00000 0.00000 0.00479 0.00479 -3.11645 D56 -0.99986 0.00000 0.00000 0.00448 0.00448 -0.99539 D57 1.05433 0.00000 0.00000 0.00479 0.00479 1.05912 D58 0.83284 0.00000 0.00000 0.00139 0.00138 0.83423 D59 -1.29689 0.00000 0.00000 0.00121 0.00121 -1.29567 D60 2.98170 0.00000 0.00000 0.00155 0.00154 2.98324 D61 -1.24590 0.00000 0.00000 -0.00113 -0.00114 -1.24703 D62 2.90756 0.00000 0.00000 -0.00131 -0.00131 2.90625 D63 0.90296 0.00000 0.00000 -0.00097 -0.00098 0.90198 D64 2.89110 0.00001 0.00000 -0.00024 -0.00026 2.89084 D65 0.76137 0.00001 0.00000 -0.00042 -0.00043 0.76094 D66 -1.24323 0.00001 0.00000 -0.00009 -0.00010 -1.24333 D67 2.94950 0.00000 0.00000 -0.01931 -0.01931 2.93019 D68 -1.25858 0.00000 0.00000 -0.01987 -0.01987 -1.27845 D69 0.89150 0.00000 0.00000 -0.01837 -0.01836 0.87314 D70 -1.25175 0.00000 0.00000 -0.02017 -0.02018 -1.27193 D71 0.82335 0.00000 0.00000 -0.02073 -0.02074 0.80261 D72 2.97343 0.00000 0.00000 -0.01923 -0.01924 2.95420 D73 0.90585 -0.00001 0.00000 -0.02104 -0.02103 0.88482 D74 2.98095 -0.00001 0.00000 -0.02160 -0.02159 2.95936 D75 -1.15215 -0.00001 0.00000 -0.02009 -0.02008 -1.17223 D76 3.00245 0.00000 0.00000 -0.00254 -0.00255 2.99990 D77 -1.20883 0.00000 0.00000 -0.00314 -0.00315 -1.21198 D78 0.91506 0.00001 0.00000 -0.00237 -0.00239 0.91267 D79 0.93847 0.00000 0.00000 0.00076 0.00076 0.93923 D80 3.01037 0.00000 0.00000 0.00015 0.00016 3.01053 D81 -1.14892 0.00001 0.00000 0.00092 0.00092 -1.14800 D82 -1.23460 0.00000 0.00000 0.00108 0.00108 -1.23352 D83 0.83730 0.00000 0.00000 0.00047 0.00048 0.83778 D84 2.96120 0.00001 0.00000 0.00124 0.00123 2.96243 D85 -3.09105 0.00002 0.00000 -0.03580 -0.03591 -3.12696 D86 -0.98944 0.00003 0.00000 -0.03187 -0.03186 -1.02130 D87 1.12443 0.00000 0.00000 -0.03907 -0.03914 1.08528 D88 -0.05637 0.00000 0.00000 0.00896 0.00892 -0.04744 D89 3.08263 0.00000 0.00000 0.00858 0.00858 3.09121 D90 -2.99990 0.00002 0.00000 0.14665 0.14658 -2.85332 D91 -1.75367 0.00001 0.00000 -0.17096 -0.17102 -1.92469 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.148396 0.001800 NO RMS Displacement 0.035391 0.001200 NO Predicted change in Energy=-1.108313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.026013 -1.696719 0.042528 2 6 0 -1.243439 -1.548919 1.358920 3 6 0 0.095114 -0.843521 1.050769 4 1 0 -0.117904 0.216020 0.878561 5 1 0 0.700756 -0.909899 1.958993 6 6 0 0.845955 -1.424500 -0.146433 7 1 0 1.165282 -2.452472 0.047492 8 6 0 -1.044688 -2.964423 1.942753 9 1 0 -0.652709 -2.841864 2.954428 10 1 0 -0.334708 -3.568140 1.382140 11 1 0 -1.993667 -3.499813 2.008913 12 6 0 -2.086971 -0.705288 2.314072 13 1 0 -1.512348 -0.588771 3.235661 14 1 0 -3.030569 -1.192223 2.561013 15 1 0 -2.272378 0.282491 1.891576 16 6 0 -1.366750 -2.098135 -1.288059 17 6 0 -0.021213 -1.349368 -1.402481 18 1 0 -0.229151 -0.300463 -1.635838 19 1 0 0.500813 -1.769944 -2.266011 20 6 0 -1.187054 -3.630640 -1.292098 21 1 0 -0.926129 -3.922109 -2.311569 22 1 0 -0.392108 -3.973308 -0.633985 23 1 0 -2.116750 -4.134936 -1.022723 24 6 0 -2.312612 -1.689548 -2.418834 25 1 0 -1.782082 -1.841025 -3.360937 26 1 0 -3.215269 -2.301483 -2.432434 27 1 0 -2.603236 -0.642848 -2.335609 28 8 0 -3.204483 -1.463919 0.044449 29 1 0 -5.586404 -0.126310 0.418679 30 6 0 -5.009915 0.804531 0.328201 31 1 0 -4.721218 1.112646 1.346242 32 8 0 -2.663183 2.656233 -0.919135 33 6 0 -1.662131 3.013219 -0.125044 34 8 0 -1.402060 2.322665 0.918613 35 8 0 -0.983101 4.048775 -0.440778 36 11 0 0.376311 3.738044 1.436843 37 8 0 -3.911866 0.636182 -0.520084 38 1 0 -3.246550 1.650178 -0.624405 39 1 0 1.760266 -0.848317 -0.310341 40 1 0 -5.705289 1.568249 -0.059021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538556 0.000000 3 C 2.498736 1.544108 0.000000 4 H 2.828145 2.147693 1.094376 0.000000 5 H 3.424500 2.132682 1.093654 1.762167 0.000000 6 C 2.891022 2.578204 1.527937 2.161237 2.172260 7 H 3.279565 2.887592 2.177280 3.075401 2.499830 8 C 2.486148 1.544026 2.567687 3.479462 2.695906 9 H 3.417087 2.136894 2.859464 3.734421 2.560322 10 H 2.856097 2.214404 2.778147 3.823671 2.910531 11 H 2.668120 2.188908 3.512397 4.313189 3.737654 12 C 2.479227 1.528259 2.525181 2.605135 2.817689 13 H 3.418699 2.125171 2.724442 2.854485 2.575040 14 H 2.757973 2.183138 3.488886 3.646561 3.790108 15 H 2.719733 2.167140 2.753157 2.381675 3.204038 16 C 1.538254 2.706167 3.030053 3.407224 4.028627 17 C 2.495581 3.026383 2.507559 2.768202 3.466105 18 H 2.827571 3.399411 2.760057 2.569305 3.762838 19 H 3.423385 4.028820 3.467546 3.770304 4.316285 20 C 2.495020 3.371147 3.860183 4.544407 4.640674 21 H 3.421093 4.382374 4.671826 5.287179 5.473378 22 H 2.882737 3.251783 3.587666 4.462449 4.159610 23 H 2.662310 3.622482 4.474944 5.151804 5.218222 24 C 2.478002 3.928655 4.307094 4.395537 5.371556 25 H 3.415245 4.759465 4.897145 4.997426 5.944169 26 H 2.811672 4.339219 5.021652 5.185959 6.046188 27 H 2.664463 4.039746 4.334618 4.152760 5.425061 28 O 1.201246 2.362361 3.504984 3.611773 4.384440 29 H 3.909483 4.665748 5.761386 5.498469 6.520349 30 C 3.904040 4.559325 5.412902 4.957924 6.181466 31 H 4.105646 4.379387 5.206817 4.713084 5.819274 32 O 4.503218 4.988838 4.872063 3.957877 5.684804 33 C 4.726945 4.815657 4.398282 3.349057 5.031630 34 O 4.160804 3.899768 3.504815 2.467511 3.994208 35 O 5.859348 5.885649 5.227028 4.144783 5.760445 36 Na 6.103436 5.530067 4.606394 3.600081 4.688420 37 O 3.052114 3.927572 4.551153 4.065328 5.460080 38 H 3.624394 4.263831 4.493491 3.755548 5.367417 39 H 3.896180 3.507067 2.150668 2.464513 2.505241 40 H 4.920102 5.624535 6.379103 5.824642 7.158982 6 7 8 9 10 6 C 0.000000 7 H 1.093756 0.000000 8 C 3.211011 2.956024 0.000000 9 H 3.724278 3.450651 1.091857 0.000000 10 H 2.885427 2.296948 1.087581 1.760877 0.000000 11 H 4.125032 3.863036 1.091595 1.767784 1.774727 12 C 3.895305 4.332111 2.515536 2.651814 3.483510 13 H 4.206969 4.561524 2.744821 2.427859 3.701218 14 H 4.734094 5.050859 2.732519 2.920669 3.781849 15 H 4.097718 4.764259 3.471641 3.676217 4.340673 16 C 2.579372 2.884517 3.360406 4.365969 3.218072 17 C 1.528164 2.174173 3.853116 4.648547 3.574261 18 H 2.153519 3.067439 4.535207 5.263902 4.449387 19 H 2.175101 2.501931 4.639941 5.452761 4.152181 20 C 3.211344 2.952298 3.305809 4.352088 2.807481 21 H 3.750486 3.478362 4.362393 5.382602 3.757467 22 H 2.875226 2.280968 2.843112 3.771575 2.057235 23 H 4.109984 3.840284 3.363550 4.430934 3.046358 24 C 3.900078 4.331347 4.717668 5.740650 4.678527 25 H 4.172902 4.547330 5.471281 6.493150 5.251152 26 H 4.742198 5.036075 4.928810 5.989741 4.945000 27 H 4.159374 4.812030 5.111083 6.051836 5.246447 28 O 4.055125 4.480188 3.243422 4.108316 3.801680 29 H 6.586341 7.150808 5.568202 6.176212 6.352539 30 C 6.283715 6.987125 5.703930 6.259274 6.487572 31 H 6.297507 7.003405 5.522245 5.897217 6.415022 32 O 5.437232 6.456808 6.511659 7.019655 7.032814 33 C 5.097480 6.156119 6.355252 6.692091 6.880984 34 O 4.497682 5.491086 5.397210 5.601645 6.004638 35 O 5.778307 6.864413 7.407427 7.688790 7.858806 36 Na 5.420258 6.393376 6.870099 6.830603 7.340903 37 O 5.198354 5.969870 5.220214 5.898401 5.838736 38 H 5.141080 6.061967 5.721280 6.301944 6.303641 39 H 1.093077 1.747960 4.173980 4.522764 3.827642 40 H 7.202985 7.961299 6.802458 7.352451 7.569847 11 12 13 14 15 11 H 0.000000 12 C 2.812685 0.000000 13 H 3.195425 1.092288 0.000000 14 H 2.589392 1.090166 1.767569 0.000000 15 H 3.794373 1.090223 1.772937 1.788234 0.000000 16 C 3.636998 3.928625 4.771103 4.290026 4.074018 17 C 4.489164 4.300577 4.930959 4.978976 4.310629 18 H 5.160772 4.383739 5.045911 5.124132 4.117919 19 H 5.243077 5.367241 5.976318 6.008708 5.402648 20 C 3.400649 4.729904 5.464374 4.918423 5.160068 21 H 4.470407 5.752568 6.498196 5.968500 6.095693 22 H 3.126355 4.716307 5.261576 4.990382 5.293930 23 H 3.099895 4.785141 5.574443 4.726286 5.294433 24 C 4.794135 4.839430 5.815965 5.055855 4.740273 25 H 5.624201 5.795566 6.719822 6.086802 5.686704 26 H 4.759608 5.133246 6.161219 5.118503 5.124746 27 H 5.235331 4.678671 5.677324 4.945840 4.339909 28 O 3.077346 2.641125 3.716589 2.537155 2.707517 29 H 5.178525 4.021661 4.974654 3.501151 3.649563 30 C 5.518145 3.842765 4.756847 3.590304 3.195431 31 H 5.399393 3.343776 4.094089 3.105862 2.642606 32 O 6.849716 4.699518 5.395998 5.201635 3.699659 33 C 6.861725 4.467334 4.928600 5.174289 3.449063 34 O 5.953150 3.403661 3.722544 4.207607 2.422069 35 O 8.000213 5.604360 5.941644 6.377377 4.613785 36 Na 7.637449 5.155627 5.052139 6.097387 4.377577 37 O 5.213614 3.627978 4.622101 3.689567 2.937537 38 H 5.918318 3.940494 4.787531 4.274667 3.024854 39 H 5.147949 4.659317 4.832339 5.595985 4.731742 40 H 6.613452 4.888024 5.752254 4.651765 4.152456 16 17 18 19 20 16 C 0.000000 17 C 1.544090 0.000000 18 H 2.155622 1.094485 0.000000 19 H 2.133516 1.093197 1.757652 0.000000 20 C 1.543009 2.564287 3.482214 2.694364 0.000000 21 H 2.137428 2.874771 3.749495 2.582645 1.091951 22 H 2.212242 2.759204 3.810519 2.883684 1.087416 23 H 2.186655 3.506405 4.317653 3.740400 1.091427 24 C 1.529788 2.529665 2.623633 2.818720 2.510828 25 H 2.129655 2.679166 2.785838 2.532889 2.799443 26 H 2.183567 3.488454 3.681786 3.757592 2.679679 27 H 2.178099 2.834914 2.498636 3.303076 3.467187 28 O 2.356920 3.498562 3.609653 4.377339 3.248239 29 H 4.960496 5.981959 5.740341 6.852977 5.878891 30 C 4.930559 5.702779 5.285278 6.612562 6.075391 31 H 5.338643 5.975536 5.573898 6.973328 6.476875 32 O 4.941746 4.822703 3.896180 5.604996 6.468603 33 C 5.250314 4.832869 3.913619 5.669278 6.762291 34 O 4.941065 4.558294 3.844702 5.523785 6.354157 35 O 6.216879 5.566871 4.573016 6.276222 7.729150 36 Na 6.672657 5.839654 5.110527 6.638114 8.011787 37 O 3.813645 4.456255 3.960379 5.320662 5.121169 38 H 4.245461 4.472749 3.732652 5.332433 5.707397 39 H 3.506595 2.148835 2.452523 2.502051 4.170356 40 H 5.811698 6.528867 5.997210 7.384446 6.997384 21 22 23 24 25 21 H 0.000000 22 H 1.761275 0.000000 23 H 1.767484 1.775284 0.000000 24 C 2.630242 3.477008 2.822661 0.000000 25 H 2.482890 3.730272 3.292610 1.091772 0.000000 26 H 2.807347 3.741611 2.560386 1.090614 1.768662 27 H 3.683316 4.344718 3.762315 1.089481 1.777982 28 O 4.096879 3.829720 3.075118 2.629469 3.709729 29 H 6.601553 6.548908 5.494107 4.605747 5.630152 30 C 6.781358 6.713992 5.881643 4.587164 5.570243 31 H 7.289103 6.966305 6.319205 5.275364 6.286511 32 O 6.944840 7.013551 6.813904 4.610619 5.192693 33 C 7.308992 7.119237 7.218631 5.272629 5.835159 34 O 7.046828 6.562761 6.780868 5.297689 5.982915 35 O 8.187680 8.046143 8.282328 6.213587 6.622345 36 Na 8.626986 8.021455 8.616765 7.180203 7.668335 37 O 5.736032 5.800782 5.122368 3.401747 4.329317 38 H 6.267476 6.306467 5.907847 3.904611 4.671379 39 H 4.546408 3.808284 5.132310 4.662805 4.779104 40 H 7.619605 7.698658 6.806810 5.262340 6.157707 26 27 28 29 30 26 H 0.000000 27 H 1.770601 0.000000 28 O 2.614685 2.588500 0.000000 29 H 4.299128 4.092946 2.757316 0.000000 30 C 4.526497 3.870774 2.913068 1.098631 0.000000 31 H 5.310607 4.596045 3.260956 1.773113 1.102129 32 O 5.212851 3.590812 4.265812 4.251766 3.239105 33 C 5.998528 4.374826 4.738391 5.054918 4.036260 34 O 5.991659 4.563666 4.283819 4.874027 3.958527 35 O 7.019619 5.312867 5.963203 6.273787 5.227972 36 Na 8.021636 6.503946 6.466937 7.178012 6.232658 37 O 3.573822 2.577705 2.286813 2.065610 1.397727 38 H 4.345754 2.932583 3.185395 3.117507 2.175324 39 H 5.600975 4.814985 5.015334 7.417973 6.998214 40 H 5.177656 4.437853 3.931766 1.764614 1.103065 31 32 33 34 35 31 H 0.000000 32 O 3.427842 0.000000 33 C 3.890356 1.326697 0.000000 34 O 3.558626 2.253667 1.278171 0.000000 35 O 5.078171 2.233982 1.277946 2.236722 0.000000 36 Na 5.734608 3.994931 2.668353 2.331194 2.338806 37 O 2.089316 2.408123 3.296615 3.348612 4.497750 38 H 2.519332 1.199720 2.148866 2.497055 3.303058 39 H 6.971318 5.676213 5.163197 4.643895 5.614676 40 H 1.775031 3.343339 4.294115 4.476907 5.347692 36 37 38 39 40 36 Na 0.000000 37 O 5.642657 0.000000 38 H 4.661872 1.217258 0.000000 39 H 5.099284 5.866926 5.604403 0.000000 40 H 6.628083 2.073088 2.524236 7.850954 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4806205 0.2605727 0.2294642 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1568.9951038344 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02005 SCF Done: E(RB3LYP) = -1025.88119262 A.U. after 12 cycles Convg = 0.7652D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000451491 -0.000036277 -0.000006189 2 6 0.000161081 -0.000061483 0.000054852 3 6 0.000052846 -0.000118553 0.000118483 4 1 0.000081895 -0.000132025 -0.000015184 5 1 0.000017164 0.000021300 -0.000009856 6 6 -0.000070853 0.000020217 -0.000020968 7 1 -0.000013727 0.000006901 -0.000020104 8 6 -0.000074898 -0.000014353 -0.000024000 9 1 0.000011620 -0.000005946 -0.000008726 10 1 -0.000014364 -0.000013360 -0.000004675 11 1 -0.000006797 -0.000000414 0.000011094 12 6 0.000010928 0.000200357 -0.000004745 13 1 0.000038663 0.000093169 -0.000028201 14 1 0.000021726 -0.000040370 0.000092743 15 1 -0.000198019 -0.000024143 -0.000018915 16 6 0.000020072 0.000088004 -0.000039378 17 6 0.000068149 -0.000010764 -0.000002947 18 1 -0.000008838 0.000002411 -0.000008262 19 1 0.000016484 0.000006445 0.000004175 20 6 -0.000007341 0.000000117 -0.000042945 21 1 0.000047176 0.000006222 0.000008903 22 1 -0.000027327 -0.000008619 0.000037732 23 1 0.000001863 -0.000009255 -0.000043691 24 6 -0.000027553 0.000094379 -0.000002547 25 1 -0.000011346 -0.000020500 -0.000004114 26 1 -0.000014994 0.000033367 0.000028607 27 1 -0.000072420 -0.000018489 0.000040711 28 8 -0.000549712 -0.000370859 -0.000044778 29 1 0.000634669 -0.000888202 -0.000745776 30 6 0.000157588 0.001437149 0.000858687 31 1 -0.000020131 0.000046696 0.000217226 32 8 -0.000620824 0.000302502 0.000287158 33 6 -0.000184932 0.000130375 -0.000004006 34 8 -0.000019999 0.000130281 0.000065195 35 8 -0.000038320 0.000083046 -0.000102936 36 11 0.000076462 -0.000036295 0.000038916 37 8 -0.000893595 -0.000379260 -0.000084021 38 1 0.001310085 -0.000758640 -0.000496760 39 1 -0.000001255 0.000010383 0.000005842 40 1 -0.000302716 0.000234487 -0.000086598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437149 RMS 0.000286095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001306700 RMS 0.000161484 Search for a saddle point. Step number 8 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.02185 -0.00022 0.00097 0.00172 0.00206 Eigenvalues --- 0.00220 0.00240 0.00288 0.00357 0.00418 Eigenvalues --- 0.00441 0.00546 0.00564 0.00619 0.00814 Eigenvalues --- 0.01119 0.01500 0.01529 0.01566 0.01894 Eigenvalues --- 0.02140 0.02372 0.03027 0.03342 0.03634 Eigenvalues --- 0.03801 0.03912 0.03970 0.04001 0.04252 Eigenvalues --- 0.04323 0.04447 0.04475 0.04553 0.04645 Eigenvalues --- 0.04690 0.04728 0.04914 0.05562 0.05828 Eigenvalues --- 0.06415 0.06642 0.07041 0.07163 0.07390 Eigenvalues --- 0.07496 0.08214 0.08336 0.08567 0.08612 Eigenvalues --- 0.09631 0.09722 0.09964 0.10460 0.11797 Eigenvalues --- 0.12002 0.12536 0.12643 0.13559 0.13998 Eigenvalues --- 0.14059 0.14321 0.14626 0.14930 0.15194 Eigenvalues --- 0.15208 0.15368 0.15665 0.16636 0.16900 Eigenvalues --- 0.17056 0.17470 0.18341 0.18507 0.21279 Eigenvalues --- 0.22654 0.23458 0.24611 0.26056 0.26116 Eigenvalues --- 0.26318 0.26688 0.26974 0.28529 0.30159 Eigenvalues --- 0.30266 0.30459 0.30752 0.31708 0.32824 Eigenvalues --- 0.32917 0.33071 0.33573 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34193 0.34361 0.34721 0.34877 Eigenvalues --- 0.35523 0.35603 0.36750 0.39123 0.39824 Eigenvalues --- 0.40744 0.46790 0.63586 0.762221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68895 -0.65206 -0.20158 -0.10723 0.07518 A69 A64 A67 R21 A66 1 0.07468 -0.07140 0.05917 -0.05772 -0.04894 RFO step: Lambda0=3.806288888D-07 Lambda=-2.37563849D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03397071 RMS(Int)= 0.00198450 Iteration 2 RMS(Cart)= 0.00224308 RMS(Int)= 0.00024234 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00024229 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90745 -0.00005 0.00000 0.00034 0.00079 2.90824 R2 2.90688 -0.00028 0.00000 -0.00036 -0.00013 2.90675 R3 2.27003 0.00023 0.00000 0.00046 0.00072 2.27074 R4 2.91794 -0.00003 0.00000 -0.00061 -0.00063 2.91732 R5 2.91779 0.00001 0.00000 -0.00021 -0.00021 2.91758 R6 2.88799 0.00022 0.00000 0.00090 0.00096 2.88895 R7 2.06807 -0.00012 0.00000 0.00001 0.00016 2.06823 R8 2.06671 0.00000 0.00000 -0.00010 -0.00010 2.06661 R9 2.88738 0.00002 0.00000 -0.00033 -0.00037 2.88701 R10 4.66292 0.00003 0.00000 0.02189 0.02206 4.68498 R11 2.06690 -0.00001 0.00000 -0.00001 -0.00001 2.06689 R12 2.88781 0.00005 0.00000 -0.00026 -0.00034 2.88747 R13 2.06562 0.00000 0.00000 -0.00002 -0.00002 2.06559 R14 2.06331 0.00000 0.00000 0.00005 0.00005 2.06336 R15 2.05523 -0.00001 0.00000 0.00021 0.00021 2.05544 R16 2.06282 0.00001 0.00000 0.00000 0.00000 2.06281 R17 2.06413 0.00000 0.00000 0.00001 0.00001 2.06414 R18 2.06012 0.00002 0.00000 0.00001 0.00001 2.06013 R19 2.06022 0.00017 0.00000 -0.00021 -0.00034 2.05988 R20 4.57705 0.00012 0.00000 0.03508 0.03519 4.61223 R21 5.55114 0.00009 0.00000 -0.04337 -0.04379 5.50735 R22 2.91791 0.00004 0.00000 -0.00043 -0.00043 2.91748 R23 2.91587 0.00002 0.00000 0.00024 0.00024 2.91610 R24 2.89088 0.00004 0.00000 0.00047 0.00048 2.89136 R25 2.06828 0.00000 0.00000 -0.00003 -0.00003 2.06824 R26 2.06584 0.00000 0.00000 -0.00002 -0.00002 2.06582 R27 2.06349 0.00000 0.00000 0.00002 0.00002 2.06351 R28 2.05492 0.00001 0.00000 0.00024 0.00024 2.05516 R29 2.06250 0.00000 0.00000 -0.00002 -0.00002 2.06248 R30 2.06315 0.00000 0.00000 -0.00001 -0.00001 2.06314 R31 2.06096 -0.00001 0.00000 -0.00008 -0.00008 2.06088 R32 2.05882 0.00012 0.00000 0.00002 -0.00011 2.05871 R33 4.87116 0.00018 0.00000 -0.02549 -0.02568 4.84548 R34 5.21057 -0.00055 0.00000 0.13959 0.14080 5.35137 R35 5.50490 0.00022 0.00000 0.02643 0.02492 5.52982 R36 4.32145 0.00022 0.00000 0.02250 0.02304 4.34449 R37 2.07611 0.00038 0.00000 0.00122 0.00109 2.07720 R38 2.08272 0.00020 0.00000 0.00064 0.00064 2.08336 R39 2.64132 0.00017 0.00000 0.00162 0.00163 2.64295 R40 2.08449 0.00039 0.00000 0.00084 0.00084 2.08533 R41 2.50709 -0.00005 0.00000 0.00071 0.00070 2.50780 R42 2.26714 -0.00005 0.00000 -0.00617 -0.00635 2.26079 R43 2.41539 0.00007 0.00000 -0.00006 0.00010 2.41549 R44 2.41497 0.00007 0.00000 -0.00017 -0.00018 2.41479 R45 5.04246 0.00001 0.00000 0.00208 0.00203 5.04448 R46 4.40532 0.00000 0.00000 -0.00017 -0.00011 4.40520 R47 4.41970 0.00009 0.00000 0.00564 0.00565 4.42535 R48 2.30028 0.00008 0.00000 0.00686 0.00669 2.30697 A1 2.14978 0.00012 0.00000 0.00219 0.00198 2.15176 A2 2.07033 0.00019 0.00000 -0.00065 -0.00033 2.07000 A3 2.06282 -0.00031 0.00000 -0.00147 -0.00158 2.06124 A4 1.89027 0.00000 0.00000 0.00203 0.00201 1.89228 A5 1.87646 0.00001 0.00000 -0.00234 -0.00251 1.87395 A6 1.88286 -0.00008 0.00000 -0.00031 0.00003 1.88289 A7 1.96349 -0.00004 0.00000 0.00057 0.00074 1.96423 A8 1.92946 0.00000 0.00000 -0.00096 -0.00118 1.92828 A9 1.91856 0.00010 0.00000 0.00095 0.00087 1.91943 A10 1.88069 0.00005 0.00000 -0.00006 -0.00013 1.88056 A11 1.86147 -0.00003 0.00000 0.00023 0.00027 1.86175 A12 1.99178 0.00003 0.00000 0.00088 0.00086 1.99264 A13 1.87259 0.00000 0.00000 -0.00009 -0.00009 1.87249 A14 1.91823 -0.00013 0.00000 -0.00146 -0.00134 1.91690 A15 1.93423 0.00007 0.00000 0.00049 0.00041 1.93464 A16 1.94112 0.00007 0.00000 0.00041 0.00034 1.94145 A17 1.92460 -0.00010 0.00000 -0.00056 -0.00039 1.92421 A18 1.90509 -0.00002 0.00000 -0.00030 -0.00032 1.90477 A19 1.93650 0.00004 0.00000 -0.00005 -0.00012 1.93638 A20 1.85230 -0.00001 0.00000 0.00019 0.00021 1.85251 A21 1.90232 0.00002 0.00000 0.00033 0.00031 1.90264 A22 1.86885 0.00001 0.00000 0.00047 0.00047 1.86932 A23 1.98015 0.00002 0.00000 -0.00049 -0.00049 1.97965 A24 1.93976 -0.00001 0.00000 -0.00064 -0.00064 1.93912 A25 1.88133 -0.00001 0.00000 0.00041 0.00041 1.88173 A26 1.88704 0.00000 0.00000 0.00035 0.00035 1.88739 A27 1.90340 -0.00001 0.00000 -0.00001 -0.00001 1.90338 A28 1.87113 0.00003 0.00000 -0.00005 -0.00013 1.87100 A29 1.95277 0.00001 0.00000 0.00027 0.00028 1.95305 A30 1.93030 0.00001 0.00000 0.00035 0.00052 1.93083 A31 1.88796 -0.00001 0.00000 0.00024 0.00024 1.88820 A32 1.89630 0.00001 0.00000 -0.00030 -0.00045 1.89585 A33 1.92333 -0.00005 0.00000 -0.00051 -0.00048 1.92284 A34 1.88707 0.00002 0.00000 0.00216 0.00216 1.88922 A35 1.88741 0.00012 0.00000 -0.00214 -0.00221 1.88521 A36 1.88041 -0.00024 0.00000 -0.00088 -0.00074 1.87967 A37 1.96053 -0.00013 0.00000 -0.00089 -0.00082 1.95972 A38 1.93317 0.00014 0.00000 0.00086 0.00078 1.93395 A39 1.91276 0.00008 0.00000 0.00082 0.00076 1.91352 A40 1.99296 -0.00003 0.00000 -0.00060 -0.00060 1.99237 A41 1.90728 -0.00004 0.00000 0.00029 0.00034 1.90762 A42 1.93838 0.00005 0.00000 -0.00012 -0.00017 1.93821 A43 1.89122 0.00004 0.00000 0.00054 0.00052 1.89174 A44 1.86303 -0.00001 0.00000 -0.00010 -0.00007 1.86296 A45 1.86607 0.00000 0.00000 0.00003 0.00003 1.86610 A46 1.87065 0.00000 0.00000 0.00013 0.00013 1.87078 A47 1.97853 0.00000 0.00000 -0.00043 -0.00043 1.97809 A48 1.93806 0.00001 0.00000 -0.00025 -0.00025 1.93781 A49 1.88204 0.00000 0.00000 0.00029 0.00029 1.88233 A50 1.88666 0.00000 0.00000 0.00045 0.00045 1.88712 A51 1.90471 -0.00001 0.00000 -0.00013 -0.00013 1.90458 A52 1.87584 0.00005 0.00000 0.00028 0.00025 1.87608 A53 1.95098 -0.00001 0.00000 -0.00037 -0.00037 1.95061 A54 1.94450 -0.00009 0.00000 -0.00035 -0.00025 1.94425 A55 1.88976 0.00000 0.00000 0.00017 0.00017 1.88993 A56 1.90587 0.00009 0.00000 0.00119 0.00113 1.90700 A57 1.89571 -0.00003 0.00000 -0.00085 -0.00085 1.89486 A58 1.87365 0.00047 0.00000 0.00540 0.00554 1.87919 A59 1.93924 -0.00131 0.00000 -0.01120 -0.01275 1.92648 A60 1.85953 0.00018 0.00000 0.00332 0.00411 1.86363 A61 1.96979 0.00042 0.00000 0.00329 0.00342 1.97321 A62 1.87112 0.00003 0.00000 -0.00054 -0.00043 1.87069 A63 1.94506 0.00025 0.00000 0.00025 0.00071 1.94577 A64 2.03253 0.00030 0.00000 -0.00069 -0.00145 2.03108 A65 2.09080 0.00001 0.00000 0.00000 -0.00008 2.09072 A66 2.06132 -0.00004 0.00000 -0.00068 -0.00063 2.06069 A67 2.13107 0.00003 0.00000 0.00067 0.00070 2.13177 A68 0.99892 0.00003 0.00000 -0.00053 -0.00050 0.99843 A69 1.96174 -0.00078 0.00000 -0.00469 -0.00418 1.95757 A70 2.97034 -0.00027 0.00000 -0.00010 0.00074 2.97108 A71 3.15265 0.00000 0.00000 -0.00151 -0.00162 3.15103 A72 3.11711 -0.00013 0.00000 -0.01917 -0.01917 3.09794 D1 0.72124 -0.00020 0.00000 -0.01299 -0.01290 0.70835 D2 -1.40469 -0.00016 0.00000 -0.01348 -0.01347 -1.41816 D3 2.81013 -0.00024 0.00000 -0.01317 -0.01316 2.79696 D4 -2.39512 -0.00014 0.00000 -0.01651 -0.01650 -2.41162 D5 1.76213 -0.00009 0.00000 -0.01699 -0.01707 1.74506 D6 -0.30624 -0.00018 0.00000 -0.01669 -0.01677 -0.32301 D7 -0.72279 0.00013 0.00000 0.01111 0.01102 -0.71177 D8 1.40414 0.00006 0.00000 0.01006 0.01001 1.41415 D9 -2.81293 0.00009 0.00000 0.00939 0.00931 -2.80362 D10 2.39368 0.00008 0.00000 0.01463 0.01462 2.40830 D11 -1.76258 0.00000 0.00000 0.01357 0.01361 -1.74897 D12 0.30354 0.00004 0.00000 0.01290 0.01292 0.31645 D13 1.30626 0.00000 0.00000 0.00460 0.00470 1.31096 D14 -2.97097 0.00002 0.00000 0.00457 0.00466 -2.96631 D15 -0.82916 0.00011 0.00000 0.00593 0.00594 -0.82322 D16 -2.90536 -0.00002 0.00000 0.00337 0.00335 -2.90201 D17 -0.89940 0.00000 0.00000 0.00334 0.00331 -0.89609 D18 1.24241 0.00009 0.00000 0.00470 0.00459 1.24700 D19 -0.75313 0.00009 0.00000 0.00430 0.00414 -0.74899 D20 1.25283 0.00011 0.00000 0.00428 0.00410 1.25692 D21 -2.88855 0.00020 0.00000 0.00564 0.00538 -2.88317 D22 -2.96727 0.00000 0.00000 -0.00449 -0.00459 -2.97186 D23 1.24249 -0.00001 0.00000 -0.00502 -0.00512 1.23737 D24 -0.90990 -0.00001 0.00000 -0.00414 -0.00424 -0.91414 D25 1.23627 0.00002 0.00000 -0.00582 -0.00588 1.23039 D26 -0.83716 0.00001 0.00000 -0.00634 -0.00640 -0.84356 D27 -2.98954 0.00001 0.00000 -0.00546 -0.00553 -2.99507 D28 -0.92204 -0.00003 0.00000 -0.00568 -0.00552 -0.92756 D29 -2.99546 -0.00004 0.00000 -0.00621 -0.00605 -3.00151 D30 1.13534 -0.00004 0.00000 -0.00533 -0.00517 1.13017 D31 -3.12010 0.00010 0.00000 0.01464 0.01456 -3.10555 D32 1.09590 0.00009 0.00000 0.01423 0.01418 1.11008 D33 -1.05544 0.00014 0.00000 0.01445 0.01422 -1.04122 D34 -1.05619 0.00005 0.00000 0.01636 0.01634 -1.03986 D35 -3.12338 0.00005 0.00000 0.01595 0.01596 -3.10742 D36 1.00847 0.00009 0.00000 0.01617 0.01600 1.02447 D37 1.12184 0.00008 0.00000 0.01709 0.01707 1.13891 D38 -0.94534 0.00007 0.00000 0.01668 0.01670 -0.92865 D39 -3.09668 0.00012 0.00000 0.01690 0.01674 -3.07994 D40 -1.13449 0.00000 0.00000 0.00134 0.00132 -1.13317 D41 1.02147 0.00003 0.00000 0.00117 0.00112 1.02259 D42 3.11079 -0.00002 0.00000 0.00106 0.00107 3.11185 D43 3.03396 0.00001 0.00000 0.00190 0.00189 3.03585 D44 -1.09326 0.00004 0.00000 0.00173 0.00169 -1.09157 D45 0.99606 -0.00001 0.00000 0.00161 0.00164 0.99769 D46 0.96713 0.00004 0.00000 0.00263 0.00260 0.96973 D47 3.12310 0.00007 0.00000 0.00246 0.00239 3.12549 D48 -1.07077 0.00002 0.00000 0.00234 0.00234 -1.06843 D49 -1.02546 -0.00007 0.00000 -0.00250 -0.00245 -1.02791 D50 1.09561 -0.00007 0.00000 -0.00199 -0.00194 1.09367 D51 -3.13307 -0.00007 0.00000 -0.00185 -0.00180 -3.13488 D52 1.13318 -0.00002 0.00000 -0.00240 -0.00239 1.13079 D53 -3.02894 -0.00002 0.00000 -0.00189 -0.00187 -3.03081 D54 -0.97444 -0.00002 0.00000 -0.00175 -0.00173 -0.97617 D55 -3.11645 0.00000 0.00000 -0.00200 -0.00201 -3.11847 D56 -0.99539 0.00000 0.00000 -0.00149 -0.00150 -0.99688 D57 1.05912 0.00000 0.00000 -0.00135 -0.00136 1.05776 D58 0.83423 0.00002 0.00000 -0.00271 -0.00269 0.83154 D59 -1.29567 0.00006 0.00000 -0.00309 -0.00311 -1.29879 D60 2.98324 0.00005 0.00000 -0.00333 -0.00336 2.97988 D61 -1.24703 -0.00006 0.00000 -0.00093 -0.00088 -1.24791 D62 2.90625 -0.00002 0.00000 -0.00131 -0.00130 2.90496 D63 0.90198 -0.00003 0.00000 -0.00155 -0.00154 0.90044 D64 2.89084 -0.00018 0.00000 -0.00199 -0.00185 2.88899 D65 0.76094 -0.00014 0.00000 -0.00236 -0.00227 0.75867 D66 -1.24333 -0.00014 0.00000 -0.00261 -0.00251 -1.24585 D67 2.93019 -0.00003 0.00000 0.00534 0.00537 2.93557 D68 -1.27845 -0.00003 0.00000 0.00553 0.00556 -1.27289 D69 0.87314 -0.00003 0.00000 0.00486 0.00488 0.87802 D70 -1.27193 -0.00001 0.00000 0.00608 0.00611 -1.26582 D71 0.80261 -0.00001 0.00000 0.00627 0.00630 0.80891 D72 2.95420 -0.00002 0.00000 0.00559 0.00562 2.95982 D73 0.88482 0.00014 0.00000 0.00716 0.00710 0.89192 D74 2.95936 0.00014 0.00000 0.00735 0.00729 2.96665 D75 -1.17223 0.00014 0.00000 0.00667 0.00661 -1.16563 D76 2.99990 -0.00004 0.00000 -0.00349 -0.00345 2.99645 D77 -1.21198 -0.00001 0.00000 -0.00332 -0.00330 -1.21528 D78 0.91267 -0.00013 0.00000 -0.00492 -0.00484 0.90783 D79 0.93923 0.00000 0.00000 -0.00606 -0.00605 0.93318 D80 3.01053 0.00003 0.00000 -0.00589 -0.00590 3.00463 D81 -1.14800 -0.00008 0.00000 -0.00749 -0.00744 -1.15544 D82 -1.23352 0.00001 0.00000 -0.00610 -0.00609 -1.23961 D83 0.83778 0.00004 0.00000 -0.00593 -0.00594 0.83184 D84 2.96243 -0.00008 0.00000 -0.00753 -0.00748 2.95495 D85 -3.12696 -0.00031 0.00000 -0.14098 -0.14014 3.01609 D86 -1.02130 -0.00035 0.00000 -0.13976 -0.13978 -1.16108 D87 1.08528 0.00017 0.00000 -0.13795 -0.13740 0.94788 D88 -0.04744 -0.00019 0.00000 0.00228 0.00258 -0.04487 D89 3.09121 0.00001 0.00000 0.00102 0.00102 3.09223 D90 -2.85332 -0.00044 0.00000 -0.00204 -0.00148 -2.85479 D91 -1.92469 -0.00004 0.00000 -0.01262 -0.01216 -1.93684 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.249644 0.001800 NO RMS Displacement 0.033716 0.001200 NO Predicted change in Energy=-7.192911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.025729 -1.705034 0.044278 2 6 0 -1.246320 -1.551452 1.362372 3 6 0 0.092896 -0.846451 1.057870 4 1 0 -0.119464 0.213423 0.886358 5 1 0 0.696768 -0.913876 1.967132 6 6 0 0.846058 -1.424412 -0.139086 7 1 0 1.163812 -2.453390 0.052030 8 6 0 -1.050518 -2.965867 1.949539 9 1 0 -0.656709 -2.842250 2.960402 10 1 0 -0.343222 -3.572767 1.388757 11 1 0 -2.001108 -3.498113 2.017871 12 6 0 -2.092976 -0.704217 2.312370 13 1 0 -1.514320 -0.571139 3.229190 14 1 0 -3.030691 -1.196781 2.570341 15 1 0 -2.290250 0.276666 1.879765 16 6 0 -1.362908 -2.094883 -1.287903 17 6 0 -0.018204 -1.344236 -1.396609 18 1 0 -0.226321 -0.294545 -1.626162 19 1 0 0.506072 -1.760958 -2.260629 20 6 0 -1.180328 -3.627133 -1.299686 21 1 0 -0.911288 -3.912205 -2.318866 22 1 0 -0.389602 -3.971872 -0.637370 23 1 0 -2.111046 -4.134449 -1.039723 24 6 0 -2.309150 -1.681120 -2.416822 25 1 0 -1.776143 -1.820462 -3.359397 26 1 0 -3.208046 -2.298293 -2.437575 27 1 0 -2.607047 -0.637401 -2.323277 28 8 0 -3.207903 -1.489720 0.046586 29 1 0 -5.650086 -0.085314 0.333999 30 6 0 -5.001984 0.802407 0.347232 31 1 0 -4.699767 0.980540 1.392397 32 8 0 -2.671063 2.642632 -0.940003 33 6 0 -1.670742 3.010709 -0.149441 34 8 0 -1.408344 2.331187 0.900914 35 8 0 -0.994496 4.044288 -0.477021 36 11 0 0.381626 3.741040 1.393360 37 8 0 -3.914909 0.624672 -0.514584 38 1 0 -3.250241 1.641770 -0.633235 39 1 0 1.761251 -0.848434 -0.298658 40 1 0 -5.627009 1.657768 0.038312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538973 0.000000 3 C 2.500621 1.543777 0.000000 4 H 2.832564 2.147365 1.094462 0.000000 5 H 3.425681 2.132564 1.093602 1.762132 0.000000 6 C 2.891285 2.578480 1.527742 2.160156 2.172347 7 H 3.276166 2.887772 2.177344 3.074865 2.501170 8 C 2.484100 1.543915 2.567954 3.479238 2.695177 9 H 3.416322 2.137171 2.857402 3.731947 2.556777 10 H 2.850768 2.214046 2.780734 3.825925 2.913039 11 H 2.666610 2.188350 3.512516 4.312355 3.736227 12 C 2.480000 1.528767 2.524290 2.601985 2.818833 13 H 3.419199 2.125522 2.715432 2.837256 2.568885 14 H 2.765731 2.183795 3.488137 3.646878 3.786535 15 H 2.714059 2.167832 2.759762 2.388130 3.216722 16 C 1.538187 2.707927 3.029951 3.406148 4.028932 17 C 2.497296 3.027075 2.506910 2.765591 3.465710 18 H 2.831557 3.398757 2.758719 2.565581 3.761306 19 H 3.424286 4.030001 3.466911 3.767360 4.316002 20 C 2.493071 3.376294 3.861523 4.544677 4.642990 21 H 3.420239 4.385991 4.670073 5.284057 5.472258 22 H 2.877518 3.254439 3.588161 4.462221 4.161127 23 H 2.661652 3.631761 4.479753 5.155596 5.224661 24 C 2.477481 3.927942 4.305808 4.392609 5.370592 25 H 3.414764 4.759010 4.894308 4.990762 5.942146 26 H 2.812370 4.341168 5.022171 5.186192 6.046952 27 H 2.661407 4.033742 4.331922 4.148943 5.422107 28 O 1.201625 2.362818 3.511661 3.625516 4.389368 29 H 3.980377 4.753974 5.838250 5.566159 6.605770 30 C 3.903477 4.547106 5.401994 4.947379 6.168101 31 H 4.022464 4.282310 5.139983 4.671586 5.748193 32 O 4.504160 4.992109 4.879003 3.968288 5.695829 33 C 4.733051 4.824834 4.409729 3.362165 5.048500 34 O 4.172058 3.913320 3.517917 2.479183 4.012325 35 O 5.864290 5.895683 5.240004 4.159328 5.780800 36 Na 6.105334 5.537295 4.608795 3.598920 4.700721 37 O 3.051043 3.921715 4.549651 4.066592 5.458353 38 H 3.627610 4.265538 4.497516 3.761795 5.373278 39 H 3.897766 3.506956 2.150251 2.463512 2.504239 40 H 4.927240 5.589514 6.326763 5.756593 7.093931 6 7 8 9 10 6 C 0.000000 7 H 1.093750 0.000000 8 C 3.214877 2.960815 0.000000 9 H 3.724970 3.453134 1.091884 0.000000 10 H 2.892079 2.304559 1.087691 1.761249 0.000000 11 H 4.130261 3.869457 1.091594 1.768030 1.774808 12 C 3.894386 4.333061 2.516630 2.655936 3.484721 13 H 4.200565 4.561755 2.754513 2.442476 3.710584 14 H 4.735187 5.051219 2.726930 2.914706 3.776764 15 H 4.099494 4.767008 3.472149 3.682916 4.341674 16 C 2.578535 2.882405 3.367080 4.370969 3.223105 17 C 1.527985 2.173922 3.859023 4.651374 3.581934 18 H 2.153599 3.067476 4.538821 5.264276 4.455350 19 H 2.174809 2.502094 4.647611 5.457143 4.161966 20 C 3.210173 2.949542 3.318371 4.363320 2.816279 21 H 3.745507 3.472078 4.374268 5.392614 3.766216 22 H 2.874839 2.279069 2.853236 3.780391 2.065582 23 H 4.110950 3.839606 3.380235 4.448131 3.055847 24 C 3.899912 4.330484 4.722270 5.743981 4.682481 25 H 4.171714 4.547721 5.479350 6.499003 5.260114 26 H 4.741569 5.033421 4.934303 5.995278 4.946950 27 H 4.161011 4.812409 5.108962 6.048342 5.245996 28 O 4.058736 4.476671 3.233350 4.102225 3.787731 29 H 6.649577 7.219176 5.662471 6.279530 6.437208 30 C 6.276529 6.978853 5.690462 6.244485 6.475414 31 H 6.235817 6.926039 5.403846 5.780889 6.301754 32 O 5.436217 6.454443 6.513898 7.025291 7.033715 33 C 5.099479 6.158869 6.364735 6.704962 6.889885 34 O 4.502050 5.498070 5.411693 5.618798 6.019065 35 O 5.780011 6.867169 7.418463 7.704180 7.869232 36 Na 5.407956 6.386075 6.880623 6.846420 7.349639 37 O 5.196783 5.965646 5.212352 5.891600 5.830793 38 H 5.140557 6.060016 5.721872 6.304528 6.303222 39 H 1.093065 1.748085 4.176596 4.521427 3.833818 40 H 7.171604 7.938328 6.780491 7.313867 7.556494 11 12 13 14 15 11 H 0.000000 12 C 2.810876 0.000000 13 H 3.204908 1.092296 0.000000 14 H 2.580968 1.090173 1.767736 0.000000 15 H 3.788354 1.090044 1.772509 1.787790 0.000000 16 C 3.647533 3.927967 4.769576 4.298156 4.064275 17 C 4.497751 4.297770 4.922810 4.983324 4.303968 18 H 5.166400 4.377701 5.030893 5.127296 4.108236 19 H 5.254448 5.365079 5.969570 6.013756 5.395756 20 C 3.420016 4.735326 5.473698 4.930270 5.155626 21 H 4.490710 5.756381 6.504406 5.980782 6.089062 22 H 3.141928 4.720172 5.270699 4.996589 5.291362 23 H 3.125042 4.796180 5.592573 4.744281 5.292773 24 C 4.802380 4.833873 5.808723 5.062312 4.721646 25 H 5.637387 5.789242 6.711098 6.093001 5.666662 26 H 4.769409 5.132878 6.161493 5.130693 5.110008 27 H 5.234157 4.664542 5.659357 4.943670 4.312938 28 O 3.062019 2.644589 3.720347 2.546872 2.706058 29 H 5.272348 4.117041 5.071757 3.619090 3.716036 30 C 5.503704 3.820211 4.728224 3.581195 3.158886 31 H 5.266147 3.237300 3.991063 2.985647 2.557096 32 O 6.848839 4.702501 5.389670 5.214685 3.700528 33 C 6.868125 4.476547 4.926383 5.191305 3.460702 34 O 5.964872 3.416812 3.722310 4.226766 2.440689 35 O 8.007844 5.615662 5.942085 6.395413 4.629081 36 Na 7.646749 5.169966 5.055667 6.116475 4.401977 37 O 5.203203 3.616221 4.605283 3.690027 2.914367 38 H 5.916679 3.939481 4.777941 4.285846 3.016664 39 H 5.151936 4.657610 4.822030 5.596000 4.735613 40 H 6.606733 4.820758 5.662503 4.615245 4.053684 16 17 18 19 20 16 C 0.000000 17 C 1.543864 0.000000 18 H 2.155799 1.094468 0.000000 19 H 2.133257 1.093185 1.757645 0.000000 20 C 1.543134 2.563503 3.481790 2.692576 0.000000 21 H 2.137640 2.870997 3.746530 2.576851 1.091960 22 H 2.212149 2.760227 3.811444 2.885367 1.087546 23 H 2.186580 3.506087 4.317518 3.738098 1.091415 24 C 1.530043 2.530368 2.624102 2.820682 2.511811 25 H 2.130060 2.677626 2.781093 2.533642 2.803830 26 H 2.183497 3.488400 3.682945 3.756956 2.678105 27 H 2.178104 2.839092 2.504272 3.310260 3.467241 28 O 2.356076 3.504021 3.621652 4.380688 3.239142 29 H 5.004881 6.024781 5.770896 6.887537 5.932297 30 C 4.930602 5.699747 5.282475 6.611389 6.077681 31 H 5.270376 5.924540 5.545201 6.925400 6.392527 32 O 4.927104 4.810537 3.882600 5.588367 6.454580 33 C 5.240031 4.822018 3.897660 5.653710 6.754592 34 O 4.937923 4.551905 3.831156 5.514163 6.355801 35 O 6.203441 5.552926 4.553690 6.255706 7.717643 36 Na 6.655116 5.814105 5.076717 6.605990 7.998886 37 O 3.808768 4.454086 3.960587 5.318363 5.115874 38 H 4.237121 4.465987 3.725495 5.323238 5.700003 39 H 3.506081 2.148900 2.453467 2.501499 4.168466 40 H 5.832992 6.521482 5.979082 7.388336 7.035153 21 22 23 24 25 21 H 0.000000 22 H 1.761574 0.000000 23 H 1.767773 1.775300 0.000000 24 C 2.634645 3.478312 2.820366 0.000000 25 H 2.491198 3.736374 3.293566 1.091769 0.000000 26 H 2.809609 3.739684 2.555165 1.090572 1.768735 27 H 3.687813 4.344887 3.758041 1.089424 1.778646 28 O 4.091240 3.817290 3.062312 2.629215 3.709454 29 H 6.643719 6.612230 5.550442 4.612534 5.626664 30 C 6.787447 6.710980 5.886740 4.589036 5.569972 31 H 7.215608 6.871962 6.227342 5.225862 6.242814 32 O 6.925601 7.003450 6.800910 4.583318 5.154954 33 C 7.294512 7.115886 7.213858 5.249937 5.801305 34 O 7.042300 6.567550 6.787069 5.283695 5.960010 35 O 8.167319 8.040550 8.273757 6.186392 6.581365 36 Na 8.603744 8.012969 8.611424 7.152453 7.627252 37 O 5.732402 5.794057 5.116534 3.393177 4.318097 38 H 6.257691 6.300496 5.901499 3.886956 4.646716 39 H 4.539867 3.807461 5.132421 4.663491 4.777668 40 H 7.669349 7.718797 6.861044 5.308864 6.202554 26 27 28 29 30 26 H 0.000000 27 H 1.769979 0.000000 28 O 2.612441 2.589155 0.000000 29 H 4.306095 4.077499 2.831823 0.000000 30 C 4.537367 3.865279 2.926253 1.099209 0.000000 31 H 5.257819 4.561079 3.184187 1.777458 1.102468 32 O 5.190742 3.560359 4.282275 4.235487 3.236757 33 C 5.982003 4.348670 4.759742 5.065002 4.027462 34 O 5.984690 4.543656 4.309015 4.914594 3.944360 35 O 6.997993 5.284618 5.983191 6.275817 5.220071 36 Na 8.002209 6.474280 6.485319 7.221134 6.221994 37 O 3.569492 2.564118 2.299005 2.057915 1.398588 38 H 4.333764 2.909391 3.204712 3.110887 2.175879 39 H 5.600979 4.819299 5.022243 7.477334 6.991694 40 H 5.256597 4.468229 3.969738 1.768134 1.103509 31 32 33 34 35 31 H 0.000000 32 O 3.509741 0.000000 33 C 3.959021 1.327068 0.000000 34 O 3.591555 2.253982 1.278222 0.000000 35 O 5.158518 2.233801 1.277851 2.237117 0.000000 36 Na 5.782813 3.996248 2.669426 2.331134 2.341793 37 O 2.092659 2.408380 3.295874 3.346445 4.497110 38 H 2.577118 1.196361 2.145430 2.494293 3.299225 39 H 6.924562 5.678404 5.166607 4.647074 5.618246 40 H 1.775377 3.265681 4.185421 4.358292 5.236527 36 37 38 39 40 36 Na 0.000000 37 O 5.640232 0.000000 38 H 4.658808 1.220798 0.000000 39 H 5.082280 5.868173 5.606078 0.000000 40 H 6.502298 2.074673 2.469870 7.809032 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4802671 0.2605337 0.2298831 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1568.9373242130 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02004 SCF Done: E(RB3LYP) = -1025.88117655 A.U. after 12 cycles Convg = 0.5924D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000258433 0.000100869 -0.000029468 2 6 -0.000069372 0.000085265 -0.000044520 3 6 -0.000005694 0.000020923 -0.000024207 4 1 0.000077192 -0.000140090 0.000021685 5 1 0.000002331 -0.000017292 -0.000004633 6 6 0.000039054 0.000016145 -0.000006916 7 1 0.000004788 0.000004971 0.000005859 8 6 -0.000027611 -0.000003204 0.000008725 9 1 0.000006299 0.000003971 -0.000002326 10 1 0.000006283 0.000000971 -0.000002046 11 1 0.000012739 -0.000002786 -0.000003674 12 6 -0.000038983 -0.000081677 -0.000044154 13 1 0.000024166 0.000009586 -0.000012605 14 1 0.000026844 -0.000023266 0.000042500 15 1 -0.000074831 0.000067774 -0.000128513 16 6 -0.000008785 -0.000004447 0.000012261 17 6 -0.000031725 -0.000011548 -0.000016443 18 1 -0.000010865 0.000002105 0.000003693 19 1 -0.000006651 0.000014544 -0.000011602 20 6 -0.000003617 -0.000001982 -0.000007173 21 1 0.000037360 0.000004473 0.000004624 22 1 -0.000024843 -0.000001282 0.000023022 23 1 -0.000004992 0.000000556 -0.000035017 24 6 -0.000023496 -0.000045723 0.000029030 25 1 -0.000000176 0.000000798 0.000001615 26 1 -0.000000017 -0.000012541 -0.000007665 27 1 0.000015369 0.000027078 -0.000015802 28 8 0.000296894 0.000105212 0.000045254 29 1 -0.000117773 0.000158151 0.000421260 30 6 -0.000085525 -0.000650082 -0.000414569 31 1 0.000073139 0.000032978 -0.000115707 32 8 -0.000750303 0.000515840 0.000256910 33 6 0.000068401 -0.000071842 0.000095272 34 8 -0.000071124 0.000176397 -0.000075740 35 8 -0.000037085 -0.000024649 0.000024787 36 11 -0.000002336 0.000002048 0.000003234 37 8 -0.000607762 0.000913309 0.000502218 38 1 0.001596995 -0.001131344 -0.000438370 39 1 0.000008438 -0.000009353 -0.000010419 40 1 -0.000034294 -0.000030857 -0.000050381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596995 RMS 0.000250916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559327 RMS 0.000075910 Search for a saddle point. Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.02185 0.00011 0.00104 0.00172 0.00206 Eigenvalues --- 0.00221 0.00241 0.00292 0.00362 0.00418 Eigenvalues --- 0.00442 0.00548 0.00567 0.00620 0.00816 Eigenvalues --- 0.01122 0.01501 0.01530 0.01566 0.01902 Eigenvalues --- 0.02146 0.02380 0.03023 0.03336 0.03634 Eigenvalues --- 0.03801 0.03912 0.03970 0.04000 0.04251 Eigenvalues --- 0.04323 0.04447 0.04475 0.04553 0.04644 Eigenvalues --- 0.04689 0.04727 0.04913 0.05562 0.05828 Eigenvalues --- 0.06415 0.06642 0.07040 0.07163 0.07389 Eigenvalues --- 0.07462 0.08214 0.08338 0.08538 0.08612 Eigenvalues --- 0.09612 0.09740 0.09965 0.10459 0.11797 Eigenvalues --- 0.12002 0.12535 0.12643 0.13531 0.13998 Eigenvalues --- 0.14062 0.14321 0.14626 0.14925 0.15167 Eigenvalues --- 0.15195 0.15366 0.15664 0.16623 0.16900 Eigenvalues --- 0.17053 0.17469 0.18341 0.18508 0.21268 Eigenvalues --- 0.22585 0.23456 0.24412 0.26054 0.26113 Eigenvalues --- 0.26318 0.26688 0.26973 0.28509 0.30159 Eigenvalues --- 0.30235 0.30453 0.30719 0.31692 0.32824 Eigenvalues --- 0.32915 0.33067 0.33571 0.33625 0.33659 Eigenvalues --- 0.33694 0.33792 0.33871 0.33929 0.33974 Eigenvalues --- 0.34127 0.34193 0.34360 0.34720 0.34876 Eigenvalues --- 0.35523 0.35598 0.36637 0.39090 0.39820 Eigenvalues --- 0.40739 0.46788 0.63585 0.760921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68925 -0.65205 -0.20186 -0.10274 0.07518 A69 A64 A67 R21 A70 1 0.07422 -0.07072 0.05910 -0.05749 -0.04992 RFO step: Lambda0=1.299474118D-07 Lambda=-2.48044252D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.03394594 RMS(Int)= 0.00138128 Iteration 2 RMS(Cart)= 0.00154553 RMS(Int)= 0.00006006 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00006001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90824 -0.00009 0.00000 0.00033 0.00044 2.90868 R2 2.90675 -0.00006 0.00000 0.00011 0.00017 2.90692 R3 2.27074 -0.00039 0.00000 0.00039 0.00045 2.27120 R4 2.91732 0.00000 0.00000 -0.00008 -0.00009 2.91723 R5 2.91758 0.00000 0.00000 0.00002 0.00002 2.91760 R6 2.88895 -0.00004 0.00000 0.00012 0.00013 2.88908 R7 2.06823 -0.00004 0.00000 -0.00012 -0.00009 2.06815 R8 2.06661 0.00000 0.00000 -0.00010 -0.00010 2.06651 R9 2.88701 0.00001 0.00000 -0.00006 -0.00008 2.88694 R10 4.68498 0.00012 0.00000 0.05715 0.05719 4.74216 R11 2.06689 0.00000 0.00000 0.00002 0.00002 2.06691 R12 2.88747 0.00002 0.00000 -0.00004 -0.00006 2.88741 R13 2.06559 0.00000 0.00000 -0.00001 -0.00001 2.06559 R14 2.06336 0.00000 0.00000 0.00004 0.00004 2.06340 R15 2.05544 0.00000 0.00000 0.00007 0.00007 2.05550 R16 2.06281 0.00000 0.00000 -0.00002 -0.00002 2.06279 R17 2.06414 0.00000 0.00000 0.00005 0.00005 2.06419 R18 2.06013 0.00000 0.00000 0.00005 0.00005 2.06018 R19 2.05988 0.00005 0.00000 0.00013 0.00010 2.05999 R20 4.61223 -0.00001 0.00000 -0.03295 -0.03293 4.57931 R21 5.50735 -0.00014 0.00000 0.02045 0.02035 5.52771 R22 2.91748 -0.00001 0.00000 -0.00033 -0.00033 2.91715 R23 2.91610 0.00000 0.00000 -0.00014 -0.00014 2.91596 R24 2.89136 -0.00002 0.00000 -0.00002 -0.00002 2.89134 R25 2.06824 0.00000 0.00000 0.00012 0.00012 2.06836 R26 2.06582 0.00000 0.00000 -0.00003 -0.00003 2.06579 R27 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R28 2.05516 0.00000 0.00000 -0.00002 -0.00002 2.05515 R29 2.06248 0.00000 0.00000 0.00002 0.00002 2.06250 R30 2.06314 0.00000 0.00000 -0.00001 -0.00001 2.06314 R31 2.06088 0.00000 0.00000 -0.00015 -0.00015 2.06073 R32 2.05871 0.00006 0.00000 -0.00003 -0.00006 2.05865 R33 4.84548 0.00006 0.00000 0.02848 0.02844 4.87392 R34 5.35137 0.00010 0.00000 -0.17959 -0.17928 5.17208 R35 5.52982 -0.00026 0.00000 -0.03848 -0.03887 5.49094 R36 4.34449 -0.00005 0.00000 -0.00524 -0.00509 4.33940 R37 2.07720 -0.00008 0.00000 0.00081 0.00079 2.07800 R38 2.08336 -0.00009 0.00000 -0.00039 -0.00039 2.08297 R39 2.64295 0.00003 0.00000 0.00011 0.00011 2.64306 R40 2.08533 0.00001 0.00000 0.00024 0.00024 2.08557 R41 2.50780 0.00005 0.00000 -0.00031 -0.00031 2.50749 R42 2.26079 0.00000 0.00000 0.00227 0.00222 2.26302 R43 2.41549 -0.00010 0.00000 0.00016 0.00020 2.41569 R44 2.41479 -0.00004 0.00000 0.00000 0.00000 2.41479 R45 5.04448 0.00001 0.00000 0.00134 0.00131 5.04580 R46 4.40520 -0.00001 0.00000 0.00058 0.00060 4.40580 R47 4.42535 0.00000 0.00000 0.00102 0.00103 4.42638 R48 2.30697 -0.00002 0.00000 -0.00185 -0.00189 2.30509 A1 2.15176 0.00004 0.00000 0.00050 0.00046 2.15222 A2 2.07000 -0.00006 0.00000 -0.00044 -0.00037 2.06963 A3 2.06124 0.00002 0.00000 -0.00002 -0.00005 2.06119 A4 1.89228 0.00000 0.00000 0.00090 0.00089 1.89318 A5 1.87395 0.00000 0.00000 -0.00077 -0.00081 1.87314 A6 1.88289 0.00000 0.00000 0.00009 0.00016 1.88306 A7 1.96423 -0.00001 0.00000 -0.00039 -0.00035 1.96388 A8 1.92828 0.00002 0.00000 0.00016 0.00011 1.92839 A9 1.91943 -0.00002 0.00000 0.00002 0.00001 1.91944 A10 1.88056 -0.00001 0.00000 0.00018 0.00016 1.88072 A11 1.86175 -0.00001 0.00000 0.00026 0.00027 1.86202 A12 1.99264 0.00001 0.00000 0.00035 0.00034 1.99298 A13 1.87249 0.00000 0.00000 -0.00024 -0.00024 1.87225 A14 1.91690 0.00000 0.00000 -0.00066 -0.00063 1.91627 A15 1.93464 0.00000 0.00000 0.00011 0.00009 1.93473 A16 1.94145 0.00001 0.00000 0.00002 0.00000 1.94145 A17 1.92421 -0.00004 0.00000 -0.00026 -0.00023 1.92398 A18 1.90477 0.00001 0.00000 -0.00005 -0.00005 1.90472 A19 1.93638 0.00001 0.00000 0.00017 0.00015 1.93653 A20 1.85251 -0.00001 0.00000 0.00000 0.00001 1.85251 A21 1.90264 0.00002 0.00000 0.00013 0.00013 1.90277 A22 1.86932 -0.00001 0.00000 0.00001 0.00001 1.86933 A23 1.97965 0.00000 0.00000 -0.00006 -0.00006 1.97959 A24 1.93912 0.00000 0.00000 -0.00010 -0.00010 1.93903 A25 1.88173 0.00000 0.00000 0.00009 0.00009 1.88182 A26 1.88739 0.00000 0.00000 0.00011 0.00011 1.88750 A27 1.90338 0.00000 0.00000 -0.00003 -0.00003 1.90336 A28 1.87100 -0.00003 0.00000 -0.00043 -0.00044 1.87056 A29 1.95305 0.00001 0.00000 -0.00026 -0.00025 1.95280 A30 1.93083 0.00001 0.00000 0.00072 0.00075 1.93158 A31 1.88820 0.00000 0.00000 -0.00009 -0.00009 1.88811 A32 1.89585 0.00000 0.00000 -0.00016 -0.00020 1.89565 A33 1.92284 0.00001 0.00000 0.00018 0.00019 1.92303 A34 1.88922 0.00000 0.00000 0.00013 0.00013 1.88936 A35 1.88521 0.00002 0.00000 -0.00030 -0.00032 1.88489 A36 1.87967 -0.00002 0.00000 0.00017 0.00020 1.87987 A37 1.95972 -0.00001 0.00000 0.00024 0.00026 1.95998 A38 1.93395 0.00001 0.00000 -0.00014 -0.00016 1.93379 A39 1.91352 0.00001 0.00000 -0.00011 -0.00012 1.91340 A40 1.99237 0.00000 0.00000 -0.00013 -0.00013 1.99224 A41 1.90762 0.00000 0.00000 -0.00026 -0.00025 1.90737 A42 1.93821 0.00001 0.00000 0.00008 0.00007 1.93828 A43 1.89174 0.00000 0.00000 0.00020 0.00019 1.89193 A44 1.86296 -0.00001 0.00000 0.00028 0.00029 1.86325 A45 1.86610 0.00000 0.00000 -0.00016 -0.00016 1.86594 A46 1.87078 0.00000 0.00000 0.00029 0.00029 1.87107 A47 1.97809 0.00000 0.00000 -0.00010 -0.00010 1.97800 A48 1.93781 0.00000 0.00000 -0.00030 -0.00030 1.93751 A49 1.88233 0.00000 0.00000 0.00005 0.00005 1.88237 A50 1.88712 0.00000 0.00000 0.00019 0.00019 1.88731 A51 1.90458 0.00000 0.00000 -0.00010 -0.00010 1.90448 A52 1.87608 0.00000 0.00000 0.00005 0.00004 1.87612 A53 1.95061 0.00001 0.00000 0.00007 0.00007 1.95068 A54 1.94425 -0.00003 0.00000 0.00023 0.00025 1.94450 A55 1.88993 0.00000 0.00000 0.00021 0.00021 1.89014 A56 1.90700 0.00002 0.00000 -0.00044 -0.00046 1.90654 A57 1.89486 0.00001 0.00000 -0.00012 -0.00012 1.89474 A58 1.87919 -0.00020 0.00000 0.00128 0.00132 1.88051 A59 1.92648 0.00056 0.00000 -0.00781 -0.00822 1.91826 A60 1.86363 -0.00004 0.00000 0.00013 0.00033 1.86396 A61 1.97321 -0.00030 0.00000 0.00158 0.00162 1.97483 A62 1.87069 0.00003 0.00000 0.00270 0.00272 1.87341 A63 1.94577 -0.00005 0.00000 0.00229 0.00240 1.94816 A64 2.03108 -0.00002 0.00000 0.00145 0.00127 2.03235 A65 2.09072 0.00003 0.00000 -0.00030 -0.00031 2.09041 A66 2.06069 -0.00001 0.00000 0.00045 0.00047 2.06116 A67 2.13177 -0.00001 0.00000 -0.00015 -0.00016 2.13161 A68 0.99843 -0.00003 0.00000 -0.00021 -0.00020 0.99822 A69 1.95757 0.00026 0.00000 -0.00006 0.00005 1.95762 A70 2.97108 0.00005 0.00000 -0.00153 -0.00133 2.96975 A71 3.15103 0.00002 0.00000 0.00019 0.00016 3.15119 A72 3.09794 0.00000 0.00000 0.01886 0.01886 3.11680 D1 0.70835 -0.00002 0.00000 -0.00406 -0.00404 0.70431 D2 -1.41816 -0.00001 0.00000 -0.00365 -0.00365 -1.42181 D3 2.79696 0.00001 0.00000 -0.00331 -0.00331 2.79365 D4 -2.41162 -0.00002 0.00000 -0.00685 -0.00685 -2.41847 D5 1.74506 -0.00002 0.00000 -0.00645 -0.00647 1.73859 D6 -0.32301 0.00000 0.00000 -0.00611 -0.00612 -0.32913 D7 -0.71177 0.00000 0.00000 0.00252 0.00250 -0.70927 D8 1.41415 0.00000 0.00000 0.00271 0.00270 1.41685 D9 -2.80362 0.00000 0.00000 0.00252 0.00250 -2.80112 D10 2.40830 0.00001 0.00000 0.00530 0.00529 2.41360 D11 -1.74897 0.00001 0.00000 0.00549 0.00550 -1.74347 D12 0.31645 0.00001 0.00000 0.00529 0.00530 0.32175 D13 1.31096 0.00001 0.00000 0.00224 0.00226 1.31322 D14 -2.96631 0.00001 0.00000 0.00217 0.00219 -2.96412 D15 -0.82322 0.00001 0.00000 0.00272 0.00272 -0.82050 D16 -2.90201 0.00001 0.00000 0.00164 0.00163 -2.90038 D17 -0.89609 0.00001 0.00000 0.00157 0.00156 -0.89453 D18 1.24700 0.00001 0.00000 0.00212 0.00209 1.24909 D19 -0.74899 0.00000 0.00000 0.00150 0.00147 -0.74753 D20 1.25692 0.00000 0.00000 0.00144 0.00140 1.25832 D21 -2.88317 -0.00001 0.00000 0.00198 0.00192 -2.88124 D22 -2.97186 0.00000 0.00000 0.00184 0.00181 -2.97005 D23 1.23737 0.00000 0.00000 0.00176 0.00174 1.23911 D24 -0.91414 0.00000 0.00000 0.00192 0.00190 -0.91224 D25 1.23039 0.00001 0.00000 0.00146 0.00145 1.23184 D26 -0.84356 0.00001 0.00000 0.00139 0.00137 -0.84219 D27 -2.99507 0.00001 0.00000 0.00155 0.00153 -2.99354 D28 -0.92756 0.00000 0.00000 0.00151 0.00155 -0.92600 D29 -3.00151 0.00000 0.00000 0.00144 0.00148 -3.00003 D30 1.13017 0.00000 0.00000 0.00160 0.00164 1.13181 D31 -3.10555 0.00001 0.00000 0.00419 0.00417 -3.10137 D32 1.11008 0.00002 0.00000 0.00472 0.00471 1.11479 D33 -1.04122 -0.00001 0.00000 0.00415 0.00409 -1.03713 D34 -1.03986 0.00002 0.00000 0.00542 0.00542 -1.03444 D35 -3.10742 0.00003 0.00000 0.00595 0.00595 -3.10147 D36 1.02447 0.00000 0.00000 0.00537 0.00534 1.02981 D37 1.13891 0.00001 0.00000 0.00505 0.00505 1.14396 D38 -0.92865 0.00003 0.00000 0.00558 0.00558 -0.92307 D39 -3.07994 0.00000 0.00000 0.00500 0.00497 -3.07498 D40 -1.13317 0.00000 0.00000 -0.00040 -0.00041 -1.13358 D41 1.02259 -0.00001 0.00000 -0.00036 -0.00037 1.02221 D42 3.11185 0.00000 0.00000 -0.00039 -0.00038 3.11147 D43 3.03585 0.00000 0.00000 -0.00039 -0.00039 3.03546 D44 -1.09157 -0.00001 0.00000 -0.00035 -0.00036 -1.09193 D45 0.99769 0.00000 0.00000 -0.00037 -0.00037 0.99733 D46 0.96973 0.00000 0.00000 0.00026 0.00025 0.96998 D47 3.12549 -0.00001 0.00000 0.00030 0.00029 3.12577 D48 -1.06843 0.00000 0.00000 0.00027 0.00027 -1.06816 D49 -1.02791 0.00000 0.00000 -0.00155 -0.00154 -1.02946 D50 1.09367 0.00000 0.00000 -0.00159 -0.00157 1.09210 D51 -3.13488 0.00000 0.00000 -0.00189 -0.00188 -3.13676 D52 1.13079 -0.00001 0.00000 -0.00160 -0.00160 1.12919 D53 -3.03081 -0.00001 0.00000 -0.00163 -0.00163 -3.03244 D54 -0.97617 -0.00001 0.00000 -0.00194 -0.00193 -0.97810 D55 -3.11847 -0.00001 0.00000 -0.00142 -0.00142 -3.11989 D56 -0.99688 -0.00001 0.00000 -0.00145 -0.00145 -0.99834 D57 1.05776 -0.00001 0.00000 -0.00176 -0.00176 1.05600 D58 0.83154 0.00001 0.00000 0.00057 0.00057 0.83211 D59 -1.29879 0.00001 0.00000 0.00085 0.00084 -1.29794 D60 2.97988 0.00001 0.00000 0.00080 0.00079 2.98067 D61 -1.24791 0.00000 0.00000 0.00071 0.00072 -1.24719 D62 2.90496 0.00000 0.00000 0.00099 0.00099 2.90595 D63 0.90044 0.00000 0.00000 0.00094 0.00094 0.90138 D64 2.88899 -0.00001 0.00000 0.00078 0.00081 2.88980 D65 0.75867 -0.00001 0.00000 0.00106 0.00108 0.75975 D66 -1.24585 -0.00001 0.00000 0.00101 0.00103 -1.24482 D67 2.93557 0.00002 0.00000 0.00659 0.00660 2.94217 D68 -1.27289 0.00002 0.00000 0.00679 0.00679 -1.26609 D69 0.87802 0.00002 0.00000 0.00635 0.00636 0.88438 D70 -1.26582 0.00002 0.00000 0.00671 0.00672 -1.25911 D71 0.80891 0.00002 0.00000 0.00690 0.00691 0.81582 D72 2.95982 0.00002 0.00000 0.00647 0.00647 2.96629 D73 0.89192 0.00003 0.00000 0.00662 0.00660 0.89852 D74 2.96665 0.00003 0.00000 0.00681 0.00680 2.97345 D75 -1.16563 0.00003 0.00000 0.00638 0.00636 -1.15926 D76 2.99645 -0.00001 0.00000 0.00586 0.00587 3.00232 D77 -1.21528 -0.00001 0.00000 0.00618 0.00619 -1.20909 D78 0.90783 -0.00001 0.00000 0.00623 0.00626 0.91409 D79 0.93318 0.00000 0.00000 0.00567 0.00567 0.93885 D80 3.00463 0.00000 0.00000 0.00600 0.00600 3.01062 D81 -1.15544 0.00000 0.00000 0.00605 0.00606 -1.14938 D82 -1.23961 0.00000 0.00000 0.00554 0.00554 -1.23407 D83 0.83184 0.00000 0.00000 0.00586 0.00586 0.83770 D84 2.95495 0.00000 0.00000 0.00591 0.00593 2.96088 D85 3.01609 0.00035 0.00000 0.11657 0.11676 3.13285 D86 -1.16108 0.00029 0.00000 0.11372 0.11370 -1.04738 D87 0.94788 0.00007 0.00000 0.12002 0.12016 1.06805 D88 -0.04487 -0.00001 0.00000 -0.00688 -0.00682 -0.05169 D89 3.09223 0.00003 0.00000 -0.00602 -0.00602 3.08621 D90 -2.85479 0.00001 0.00000 -0.05447 -0.05435 -2.90914 D91 -1.93684 0.00036 0.00000 0.07013 0.07023 -1.86661 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.180476 0.001800 NO RMS Displacement 0.033981 0.001200 NO Predicted change in Energy=-9.302788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.019761 -1.697281 0.039570 2 6 0 -1.241111 -1.548922 1.358981 3 6 0 0.108183 -0.862785 1.056112 4 1 0 -0.089126 0.199636 0.882678 5 1 0 0.709479 -0.936963 1.966489 6 6 0 0.855741 -1.451942 -0.138846 7 1 0 1.159482 -2.484847 0.053922 8 6 0 -1.065267 -2.964101 1.950632 9 1 0 -0.673831 -2.842708 2.962707 10 1 0 -0.363482 -3.581283 1.394096 11 1 0 -2.022720 -3.484188 2.016555 12 6 0 -2.078942 -0.687921 2.304526 13 1 0 -1.498248 -0.555721 3.220218 14 1 0 -3.021132 -1.170121 2.565864 15 1 0 -2.266976 0.292723 1.867151 16 6 0 -1.358982 -2.095806 -1.291158 17 6 0 -0.005340 -1.361467 -1.397811 18 1 0 -0.200284 -0.309230 -1.627566 19 1 0 0.515401 -1.784230 -2.261013 20 6 0 -1.195132 -3.630107 -1.301398 21 1 0 -0.920837 -3.918852 -2.318142 22 1 0 -0.414541 -3.984379 -0.632140 23 1 0 -2.134301 -4.125653 -1.049194 24 6 0 -2.297803 -1.671580 -2.422375 25 1 0 -1.766691 -1.823582 -3.364057 26 1 0 -3.206697 -2.273865 -2.440862 27 1 0 -2.578593 -0.622721 -2.333916 28 8 0 -3.200565 -1.473268 0.040476 29 1 0 -5.569538 -0.152666 0.407723 30 6 0 -5.000783 0.786612 0.348928 31 1 0 -4.697345 1.060266 1.372655 32 8 0 -2.704738 2.677221 -0.914984 33 6 0 -1.694098 3.038606 -0.134803 34 8 0 -1.403818 2.337106 0.893671 35 8 0 -1.036881 4.088502 -0.448958 36 11 0 0.363587 3.770321 1.401451 37 8 0 -3.918064 0.633976 -0.523220 38 1 0 -3.262783 1.657588 -0.626832 39 1 0 1.778769 -0.888303 -0.297307 40 1 0 -5.701683 1.562265 -0.004791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539205 0.000000 3 C 2.501577 1.543732 0.000000 4 H 2.834868 2.147414 1.094417 0.000000 5 H 3.426347 2.132689 1.093548 1.761895 0.000000 6 C 2.891459 2.578697 1.527702 2.159629 2.172333 7 H 3.275371 2.888249 2.177315 3.074461 2.501272 8 C 2.483556 1.543925 2.567622 3.478881 2.694303 9 H 3.415884 2.137201 2.857752 3.731522 2.556925 10 H 2.850871 2.214036 2.779736 3.825202 2.910552 11 H 2.664867 2.188280 3.512115 4.312195 3.735743 12 C 2.480390 1.528836 2.524406 2.601687 2.819855 13 H 3.419306 2.125270 2.712612 2.832010 2.567341 14 H 2.768177 2.183697 3.488039 3.647740 3.785640 15 H 2.713169 2.168477 2.763035 2.391837 3.222000 16 C 1.538275 2.708544 3.030279 3.406927 4.029109 17 C 2.497344 3.026908 2.506653 2.764904 3.465499 18 H 2.831347 3.397001 2.757481 2.563713 3.760179 19 H 3.424513 4.030516 3.466728 3.766161 4.315936 20 C 2.492795 3.378026 3.861936 4.545368 4.643237 21 H 3.420792 4.386385 4.667335 5.281944 5.468789 22 H 2.873803 3.252573 3.587169 4.461675 4.159692 23 H 2.663742 3.638219 4.484123 5.159748 5.229644 24 C 2.477729 3.928141 4.306134 4.393527 5.370804 25 H 3.415358 4.760121 4.896547 4.994236 5.944092 26 H 2.809592 4.339110 5.020797 5.184918 6.045534 27 H 2.664659 4.035368 4.332284 4.149722 5.422513 28 O 1.201865 2.362972 3.514543 3.631661 4.391536 29 H 3.888738 4.646471 5.758575 5.512223 6.516972 30 C 3.892546 4.539830 5.414993 4.975319 6.180154 31 H 4.068247 4.330543 5.185694 4.713432 5.794421 32 O 4.529529 5.017310 4.932482 4.026343 5.746484 33 C 4.750273 4.845823 4.459523 3.416278 5.098799 34 O 4.169551 3.917167 3.542857 2.509445 4.041842 35 O 5.888972 5.923757 5.300155 4.218384 5.842897 36 Na 6.117985 5.556186 4.652973 3.636463 4.753675 37 O 3.058602 3.933675 4.576597 4.101946 5.484583 38 H 3.639277 4.279289 4.532988 3.804778 5.407020 39 H 3.898303 3.507048 2.150176 2.462724 2.504101 40 H 4.917637 5.606786 6.384427 5.843385 7.157868 6 7 8 9 10 6 C 0.000000 7 H 1.093759 0.000000 8 C 3.216024 2.962550 0.000000 9 H 3.727392 3.456897 1.091904 0.000000 10 H 2.893183 2.306006 1.087726 1.761349 0.000000 11 H 4.130534 3.870016 1.091582 1.768106 1.774810 12 C 3.894375 4.333769 2.516699 2.655305 3.484713 13 H 4.198546 4.561851 2.756740 2.444645 3.711663 14 H 4.735506 5.051326 2.724387 2.909442 3.774896 15 H 4.101127 4.768995 3.472460 3.683650 4.342233 16 C 2.578252 2.881537 3.368889 4.372947 3.226182 17 C 1.527952 2.174010 3.860564 4.653501 3.584772 18 H 2.153431 3.067519 4.538726 5.264348 4.456838 19 H 2.174819 2.502924 4.650651 5.460943 4.166732 20 C 3.209674 2.948342 3.322067 4.367418 2.821296 21 H 3.740481 3.465658 4.376624 5.395040 3.768992 22 H 2.875793 2.279655 2.852214 3.780683 2.066573 23 H 4.113127 3.841630 3.389837 4.458056 3.066236 24 C 3.899690 4.329697 4.723658 5.745253 4.685511 25 H 4.173398 4.547784 5.480757 6.500838 5.262939 26 H 4.741122 5.033089 4.934306 5.994794 4.949759 27 H 4.159398 4.810664 5.111709 6.050676 5.249560 28 O 4.060323 4.475878 3.229671 4.098681 3.784845 29 H 6.578074 7.130494 5.529303 6.142655 6.311209 30 C 6.288713 6.981285 5.667592 6.223048 6.455652 31 H 6.279537 6.972038 5.451750 5.826675 6.350339 32 O 5.507212 6.520576 6.536370 7.044905 7.069808 33 C 5.163983 6.219893 6.385684 6.724981 6.923222 34 O 4.530848 5.525117 5.416141 5.625324 6.029930 35 O 5.862995 6.948799 7.449701 7.733882 7.916812 36 Na 5.466879 6.447977 6.906205 6.873566 7.387473 37 O 5.223793 5.986788 5.215799 5.896106 5.837770 38 H 5.183584 6.097509 5.729957 6.311904 6.319483 39 H 1.093061 1.748093 4.177405 4.523565 3.834349 40 H 7.218256 7.966062 6.768162 7.313626 7.543828 11 12 13 14 15 11 H 0.000000 12 C 2.811618 0.000000 13 H 3.209330 1.092325 0.000000 14 H 2.579433 1.090200 1.767722 0.000000 15 H 3.787749 1.090099 1.772452 1.787977 0.000000 16 C 3.648166 3.928031 4.769043 4.300727 4.062566 17 C 4.498184 4.296602 4.919776 4.984208 4.302479 18 H 5.165389 4.374255 5.024587 5.126712 4.104463 19 H 5.256377 5.364387 5.967236 6.015225 5.394172 20 C 3.422719 4.737115 5.476197 4.933713 5.155303 21 H 4.493626 5.757532 6.505189 5.985004 6.088196 22 H 3.138792 4.718143 5.269799 4.994156 5.288816 23 H 3.134125 4.802968 5.601505 4.752924 5.295727 24 C 4.802637 4.833123 5.807175 5.065293 4.717995 25 H 5.636856 5.789651 6.710604 6.096277 5.665207 26 H 4.768150 5.128914 6.157811 5.130301 5.101904 27 H 5.236754 4.665731 5.658625 4.950084 4.310929 28 O 3.055488 2.645889 3.721630 2.549839 2.706853 29 H 5.125163 4.008568 4.964673 3.491011 3.638023 30 C 5.467136 3.812580 4.723761 3.558459 3.165853 31 H 5.312278 3.283379 4.032261 3.034480 2.596217 32 O 6.857261 4.699047 5.385854 5.197927 3.690223 33 C 6.876277 4.470508 4.920742 5.173781 3.446141 34 O 5.960820 3.405450 3.713513 4.208631 2.423264 35 O 8.024728 5.610862 5.936708 6.378049 4.613614 36 Na 7.661639 5.163082 5.048661 6.100831 4.385251 37 O 5.196351 3.622973 4.613482 3.688047 2.925136 38 H 5.912962 3.936465 4.776203 4.271726 3.012382 39 H 5.152077 4.657427 4.818966 5.596090 4.737907 40 H 6.564091 4.849797 5.705734 4.610808 4.112556 16 17 18 19 20 16 C 0.000000 17 C 1.543689 0.000000 18 H 2.155830 1.094529 0.000000 19 H 2.133309 1.093168 1.757579 0.000000 20 C 1.543059 2.563518 3.482001 2.693333 0.000000 21 H 2.137794 2.867989 3.745058 2.573451 1.091961 22 H 2.212008 2.762854 3.813593 2.891136 1.087537 23 H 2.186309 3.506385 4.317409 3.737872 1.091427 24 C 1.530034 2.530077 2.624367 2.820079 2.511633 25 H 2.130080 2.679931 2.786089 2.534994 2.800852 26 H 2.183477 3.488425 3.682358 3.758471 2.680330 27 H 2.178250 2.836136 2.500712 3.305634 3.467626 28 O 2.356317 3.505800 3.624780 4.382003 3.236409 29 H 4.938701 5.973395 5.744197 6.841829 5.843724 30 C 4.925538 5.711374 5.305863 6.621880 6.059205 31 H 5.310495 5.962817 5.576774 6.961855 6.435500 32 O 4.973364 4.881687 3.962190 5.664418 6.496969 33 C 5.273676 4.879318 3.958261 5.715103 6.788347 34 O 4.942287 4.570129 3.848146 5.533611 6.361565 35 O 6.249697 5.627305 4.629153 6.338935 7.767150 36 Na 6.680482 5.857237 5.112302 6.655053 8.031272 37 O 3.819731 4.478405 3.991379 5.340717 5.118821 38 H 4.260722 4.507775 3.774750 5.365755 5.717511 39 H 3.505894 2.148963 2.453888 2.500985 4.167706 40 H 5.821965 6.552636 6.033347 7.412267 6.996493 21 22 23 24 25 21 H 0.000000 22 H 1.761599 0.000000 23 H 1.767906 1.775238 0.000000 24 C 2.637638 3.478600 2.816884 0.000000 25 H 2.489893 3.736405 3.285310 1.091764 0.000000 26 H 2.818901 3.740785 2.552625 1.090494 1.768802 27 H 3.689565 4.345102 3.757452 1.089392 1.778326 28 O 4.091591 3.810514 3.059321 2.630578 3.710736 29 H 6.574566 6.506714 5.450512 4.584845 5.610698 30 C 6.774999 6.690177 5.856775 4.585731 5.573035 31 H 7.257797 6.914482 6.271229 5.255762 6.272300 32 O 6.975624 7.049958 6.828067 4.620594 5.209138 33 C 7.332880 7.155902 7.235780 5.270987 5.837314 34 O 7.048832 6.577837 6.787900 5.278725 5.964164 35 O 8.223444 8.098905 8.308848 6.217945 6.631980 36 Na 8.637621 8.054585 8.636638 7.163723 7.651137 37 O 5.738760 5.797908 5.110042 3.398180 4.328782 38 H 6.280281 6.320150 5.907431 3.903654 4.674316 39 H 4.533858 3.808990 5.133994 4.663462 4.780166 40 H 7.632216 7.688478 6.794807 5.280991 6.183267 26 27 28 29 30 26 H 0.000000 27 H 1.769810 0.000000 28 O 2.607304 2.597695 0.000000 29 H 4.265787 4.084518 2.736949 0.000000 30 C 4.513113 3.879545 2.905682 1.099629 0.000000 31 H 5.280281 4.589142 3.230147 1.778488 1.102260 32 O 5.205143 3.594286 4.287809 4.238502 3.231671 33 C 5.985668 4.361622 4.759956 5.049514 4.029843 34 O 5.969132 4.534092 4.298278 4.877328 3.954608 35 O 7.011097 5.303353 5.987850 6.266289 5.220307 36 Na 8.002654 6.473654 6.484647 7.181872 6.227903 37 O 3.555128 2.579165 2.296309 2.052517 1.398649 38 H 4.330146 2.929515 3.201785 3.109412 2.175167 39 H 5.600847 4.817148 5.024943 7.418615 7.013222 40 H 5.184138 4.466842 3.933459 1.768790 1.103637 31 32 33 34 35 31 H 0.000000 32 O 3.437778 0.000000 33 C 3.899455 1.326905 0.000000 34 O 3.564697 2.253731 1.278328 0.000000 35 O 5.087974 2.233974 1.277852 2.237115 0.000000 36 Na 5.740928 3.996918 2.670121 2.331451 2.342341 37 O 2.093643 2.408420 3.298354 3.351069 4.498942 38 H 2.532333 1.197538 2.147109 2.495881 3.300851 39 H 6.966043 5.761625 5.244791 4.685142 5.720094 40 H 1.777091 3.324644 4.272848 4.458615 5.323489 36 37 38 39 40 36 Na 0.000000 37 O 5.645666 0.000000 38 H 4.661344 1.219799 0.000000 39 H 5.156675 5.901041 5.657508 0.000000 40 H 6.606097 2.076483 2.518781 7.877056 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4810632 0.2586542 0.2280617 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1567.1318642052 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02006 SCF Done: E(RB3LYP) = -1025.88124406 A.U. after 12 cycles Convg = 0.4739D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000398644 0.000137958 -0.000032458 2 6 -0.000114247 0.000103839 -0.000049009 3 6 -0.000016110 0.000054130 -0.000052574 4 1 0.000047755 -0.000085717 0.000025345 5 1 -0.000002259 -0.000022050 -0.000001504 6 6 0.000060340 0.000009586 0.000000058 7 1 0.000004604 0.000000644 0.000014555 8 6 -0.000006275 -0.000000052 0.000012773 9 1 0.000005476 0.000007178 0.000000666 10 1 0.000011804 0.000004061 -0.000003566 11 1 0.000014347 -0.000000486 -0.000003520 12 6 -0.000056131 -0.000134298 -0.000040343 13 1 0.000014661 -0.000012779 -0.000007059 14 1 0.000009244 -0.000008809 0.000007249 15 1 -0.000014251 0.000049264 -0.000097738 16 6 -0.000006423 -0.000022545 0.000016630 17 6 -0.000049386 -0.000007392 -0.000020320 18 1 -0.000006399 0.000000640 0.000005948 19 1 -0.000010168 0.000010905 -0.000010144 20 6 -0.000006739 -0.000002777 0.000014186 21 1 0.000020632 0.000002676 0.000002127 22 1 -0.000012459 0.000003657 0.000011497 23 1 -0.000007094 0.000004267 -0.000018267 24 6 -0.000011573 -0.000067906 0.000023859 25 1 0.000007309 0.000011226 0.000003450 26 1 0.000008549 -0.000028670 -0.000019955 27 1 0.000013102 0.000041020 0.000006212 28 8 0.000531438 0.000089498 0.000002923 29 1 -0.000390590 0.000618638 0.000752111 30 6 -0.000229288 -0.001256610 -0.000867555 31 1 0.000083418 -0.000039062 -0.000156705 32 8 -0.000428075 0.000348840 0.000142098 33 6 0.000097823 -0.000115727 0.000094199 34 8 -0.000044996 0.000144707 -0.000108022 35 8 -0.000006694 -0.000037177 0.000063188 36 11 -0.000027921 0.000014857 -0.000016034 37 8 -0.000038644 0.000957005 0.000704851 38 1 0.000849364 -0.000699455 -0.000386853 39 1 0.000009129 -0.000012830 -0.000010954 40 1 0.000095374 -0.000060252 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256610 RMS 0.000246154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001136937 RMS 0.000126204 Search for a saddle point. Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Eigenvalues --- -0.02187 0.00028 0.00077 0.00138 0.00185 Eigenvalues --- 0.00212 0.00235 0.00296 0.00368 0.00417 Eigenvalues --- 0.00439 0.00551 0.00585 0.00623 0.00816 Eigenvalues --- 0.01119 0.01501 0.01530 0.01566 0.01931 Eigenvalues --- 0.02167 0.02414 0.03052 0.03364 0.03634 Eigenvalues --- 0.03802 0.03913 0.03971 0.04002 0.04252 Eigenvalues --- 0.04323 0.04447 0.04475 0.04553 0.04645 Eigenvalues --- 0.04690 0.04728 0.04913 0.05562 0.05828 Eigenvalues --- 0.06415 0.06642 0.07040 0.07163 0.07390 Eigenvalues --- 0.07469 0.08217 0.08352 0.08583 0.08613 Eigenvalues --- 0.09686 0.09900 0.10003 0.10460 0.11797 Eigenvalues --- 0.12003 0.12536 0.12643 0.13543 0.13998 Eigenvalues --- 0.14072 0.14323 0.14626 0.14942 0.15195 Eigenvalues --- 0.15265 0.15368 0.15670 0.16640 0.16900 Eigenvalues --- 0.17056 0.17470 0.18359 0.18510 0.21277 Eigenvalues --- 0.22637 0.23457 0.24566 0.26054 0.26113 Eigenvalues --- 0.26317 0.26689 0.26974 0.28529 0.30159 Eigenvalues --- 0.30268 0.30467 0.30777 0.31704 0.32824 Eigenvalues --- 0.32917 0.33070 0.33573 0.33625 0.33659 Eigenvalues --- 0.33694 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34193 0.34361 0.34721 0.34877 Eigenvalues --- 0.35523 0.35603 0.36726 0.39115 0.39830 Eigenvalues --- 0.40739 0.46789 0.63585 0.761851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68883 -0.65193 -0.20127 -0.10540 0.07523 A69 A64 R21 A67 A66 1 0.07484 -0.07158 -0.06065 0.05915 -0.04899 RFO step: Lambda0=3.123486908D-07 Lambda=-1.52263915D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.02888644 RMS(Int)= 0.00039545 Iteration 2 RMS(Cart)= 0.00094035 RMS(Int)= 0.00001366 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90868 -0.00001 0.00000 -0.00056 -0.00060 2.90808 R2 2.90692 0.00005 0.00000 -0.00084 -0.00086 2.90606 R3 2.27120 -0.00043 0.00000 -0.00089 -0.00090 2.27029 R4 2.91723 0.00001 0.00000 -0.00040 -0.00041 2.91682 R5 2.91760 0.00000 0.00000 0.00022 0.00022 2.91781 R6 2.88908 -0.00009 0.00000 0.00015 0.00015 2.88923 R7 2.06815 0.00000 0.00000 -0.00067 -0.00068 2.06747 R8 2.06651 0.00000 0.00000 -0.00018 -0.00018 2.06633 R9 2.88694 0.00000 0.00000 -0.00004 -0.00003 2.88691 R10 4.74216 0.00011 0.00000 0.09229 0.09229 4.83445 R11 2.06691 0.00001 0.00000 0.00007 0.00007 2.06698 R12 2.88741 0.00000 0.00000 -0.00002 0.00000 2.88741 R13 2.06559 0.00000 0.00000 -0.00006 -0.00006 2.06552 R14 2.06340 0.00000 0.00000 0.00011 0.00011 2.06350 R15 2.05550 0.00000 0.00000 0.00044 0.00044 2.05594 R16 2.06279 -0.00001 0.00000 -0.00010 -0.00010 2.06269 R17 2.06419 0.00000 0.00000 0.00009 0.00009 2.06429 R18 2.06018 0.00000 0.00000 -0.00006 -0.00006 2.06012 R19 2.05999 -0.00001 0.00000 0.00032 0.00032 2.06031 R20 4.57931 0.00001 0.00000 -0.00323 -0.00324 4.57607 R21 5.52771 -0.00021 0.00000 -0.09042 -0.09041 5.43730 R22 2.91715 -0.00002 0.00000 -0.00151 -0.00150 2.91565 R23 2.91596 -0.00001 0.00000 -0.00013 -0.00013 2.91583 R24 2.89134 -0.00003 0.00000 0.00021 0.00021 2.89155 R25 2.06836 0.00000 0.00000 0.00016 0.00016 2.06852 R26 2.06579 0.00000 0.00000 -0.00009 -0.00009 2.06570 R27 2.06351 0.00000 0.00000 0.00009 0.00009 2.06360 R28 2.05515 0.00000 0.00000 0.00009 0.00009 2.05524 R29 2.06250 0.00000 0.00000 0.00002 0.00002 2.06252 R30 2.06314 0.00000 0.00000 0.00003 0.00003 2.06317 R31 2.06073 0.00001 0.00000 -0.00020 -0.00020 2.06053 R32 2.05865 0.00001 0.00000 0.00027 0.00028 2.05893 R33 4.87392 -0.00004 0.00000 0.01571 0.01571 4.88963 R34 5.17208 0.00036 0.00000 0.03160 0.03155 5.20364 R35 5.49094 -0.00025 0.00000 0.02246 0.02252 5.51347 R36 4.33940 -0.00017 0.00000 -0.01930 -0.01932 4.32008 R37 2.07800 -0.00030 0.00000 -0.00247 -0.00247 2.07553 R38 2.08297 -0.00013 0.00000 0.00024 0.00024 2.08321 R39 2.64306 -0.00005 0.00000 -0.00168 -0.00168 2.64139 R40 2.08557 -0.00010 0.00000 -0.00049 -0.00049 2.08509 R41 2.50749 0.00006 0.00000 -0.00005 -0.00005 2.50744 R42 2.26302 0.00001 0.00000 0.00931 0.00932 2.27233 R43 2.41569 -0.00010 0.00000 -0.00023 -0.00023 2.41546 R44 2.41479 -0.00004 0.00000 0.00041 0.00041 2.41520 R45 5.04580 0.00000 0.00000 0.00174 0.00173 5.04753 R46 4.40580 0.00000 0.00000 0.00078 0.00079 4.40659 R47 4.42638 -0.00004 0.00000 0.00030 0.00031 4.42669 R48 2.30509 -0.00009 0.00000 -0.01067 -0.01066 2.29443 A1 2.15222 -0.00003 0.00000 0.00242 0.00234 2.15456 A2 2.06963 -0.00006 0.00000 -0.00241 -0.00240 2.06723 A3 2.06119 0.00009 0.00000 0.00016 0.00019 2.06137 A4 1.89318 0.00000 0.00000 0.00488 0.00485 1.89803 A5 1.87314 -0.00003 0.00000 -0.00261 -0.00259 1.87055 A6 1.88306 0.00007 0.00000 -0.00148 -0.00148 1.88157 A7 1.96388 0.00002 0.00000 -0.00177 -0.00177 1.96211 A8 1.92839 -0.00002 0.00000 0.00033 0.00035 1.92874 A9 1.91944 -0.00004 0.00000 0.00064 0.00063 1.92006 A10 1.88072 -0.00002 0.00000 0.00111 0.00112 1.88184 A11 1.86202 0.00001 0.00000 -0.00020 -0.00019 1.86183 A12 1.99298 0.00000 0.00000 0.00130 0.00126 1.99424 A13 1.87225 0.00000 0.00000 -0.00027 -0.00028 1.87197 A14 1.91627 0.00005 0.00000 -0.00173 -0.00172 1.91454 A15 1.93473 -0.00003 0.00000 -0.00021 -0.00019 1.93453 A16 1.94145 -0.00002 0.00000 -0.00016 -0.00015 1.94130 A17 1.92398 0.00001 0.00000 -0.00149 -0.00151 1.92248 A18 1.90472 0.00001 0.00000 0.00035 0.00036 1.90507 A19 1.93653 -0.00001 0.00000 0.00032 0.00033 1.93686 A20 1.85251 0.00000 0.00000 0.00011 0.00011 1.85262 A21 1.90277 0.00001 0.00000 0.00096 0.00097 1.90373 A22 1.86933 -0.00001 0.00000 0.00029 0.00029 1.86962 A23 1.97959 -0.00001 0.00000 -0.00094 -0.00094 1.97864 A24 1.93903 0.00001 0.00000 -0.00032 -0.00032 1.93870 A25 1.88182 0.00000 0.00000 0.00033 0.00033 1.88215 A26 1.88750 0.00000 0.00000 0.00067 0.00067 1.88816 A27 1.90336 0.00000 0.00000 0.00008 0.00008 1.90344 A28 1.87056 -0.00005 0.00000 -0.00062 -0.00062 1.86993 A29 1.95280 0.00001 0.00000 0.00004 0.00004 1.95284 A30 1.93158 0.00002 0.00000 -0.00043 -0.00044 1.93115 A31 1.88811 0.00001 0.00000 0.00053 0.00053 1.88865 A32 1.89565 -0.00003 0.00000 0.00030 0.00030 1.89595 A33 1.92303 0.00003 0.00000 0.00019 0.00019 1.92322 A34 1.88936 0.00000 0.00000 0.00279 0.00277 1.89212 A35 1.88489 -0.00003 0.00000 -0.00389 -0.00388 1.88101 A36 1.87987 0.00006 0.00000 0.00057 0.00057 1.88044 A37 1.95998 0.00003 0.00000 0.00006 0.00006 1.96004 A38 1.93379 -0.00004 0.00000 0.00015 0.00016 1.93396 A39 1.91340 -0.00002 0.00000 0.00027 0.00026 1.91367 A40 1.99224 0.00001 0.00000 -0.00092 -0.00094 1.99130 A41 1.90737 0.00002 0.00000 -0.00032 -0.00032 1.90705 A42 1.93828 -0.00001 0.00000 0.00040 0.00041 1.93869 A43 1.89193 -0.00001 0.00000 0.00066 0.00067 1.89260 A44 1.86325 0.00000 0.00000 0.00054 0.00054 1.86379 A45 1.86594 0.00000 0.00000 -0.00031 -0.00031 1.86563 A46 1.87107 0.00000 0.00000 0.00054 0.00054 1.87161 A47 1.97800 0.00000 0.00000 -0.00030 -0.00030 1.97769 A48 1.93751 -0.00001 0.00000 -0.00136 -0.00136 1.93615 A49 1.88237 0.00000 0.00000 0.00037 0.00037 1.88274 A50 1.88731 0.00000 0.00000 0.00106 0.00106 1.88837 A51 1.90448 0.00001 0.00000 -0.00016 -0.00016 1.90432 A52 1.87612 -0.00002 0.00000 0.00001 0.00002 1.87614 A53 1.95068 0.00001 0.00000 0.00030 0.00030 1.95098 A54 1.94450 0.00000 0.00000 -0.00033 -0.00033 1.94417 A55 1.89014 0.00000 0.00000 0.00015 0.00015 1.89029 A56 1.90654 -0.00001 0.00000 -0.00064 -0.00063 1.90591 A57 1.89474 0.00002 0.00000 0.00047 0.00047 1.89521 A58 1.88051 -0.00044 0.00000 -0.00698 -0.00698 1.87353 A59 1.91826 0.00114 0.00000 0.01481 0.01486 1.93313 A60 1.86396 -0.00009 0.00000 -0.00113 -0.00118 1.86278 A61 1.97483 -0.00049 0.00000 -0.00470 -0.00471 1.97012 A62 1.87341 0.00001 0.00000 -0.00111 -0.00112 1.87228 A63 1.94816 -0.00015 0.00000 -0.00127 -0.00131 1.94685 A64 2.03235 -0.00026 0.00000 -0.00425 -0.00423 2.02812 A65 2.09041 0.00000 0.00000 0.00003 0.00004 2.09045 A66 2.06116 0.00002 0.00000 0.00074 0.00074 2.06190 A67 2.13161 -0.00002 0.00000 -0.00076 -0.00077 2.13084 A68 0.99822 -0.00003 0.00000 -0.00032 -0.00033 0.99790 A69 1.95762 0.00049 0.00000 -0.00125 -0.00127 1.95635 A70 2.96975 0.00028 0.00000 0.00625 0.00622 2.97597 A71 3.15119 0.00000 0.00000 0.00022 0.00022 3.15141 A72 3.11680 0.00004 0.00000 0.01492 0.01492 3.13172 D1 0.70431 0.00004 0.00000 -0.02131 -0.02132 0.68298 D2 -1.42181 0.00003 0.00000 -0.02045 -0.02046 -1.44227 D3 2.79365 0.00006 0.00000 -0.01902 -0.01902 2.77463 D4 -2.41847 0.00000 0.00000 -0.03224 -0.03223 -2.45071 D5 1.73859 -0.00001 0.00000 -0.03138 -0.03137 1.70722 D6 -0.32913 0.00002 0.00000 -0.02994 -0.02994 -0.35907 D7 -0.70927 -0.00004 0.00000 0.01569 0.01570 -0.69357 D8 1.41685 -0.00002 0.00000 0.01510 0.01510 1.43195 D9 -2.80112 -0.00003 0.00000 0.01363 0.01363 -2.78748 D10 2.41360 0.00000 0.00000 0.02654 0.02655 2.44015 D11 -1.74347 0.00002 0.00000 0.02595 0.02595 -1.71752 D12 0.32175 0.00001 0.00000 0.02448 0.02448 0.34623 D13 1.31322 0.00003 0.00000 0.01147 0.01147 1.32469 D14 -2.96412 0.00002 0.00000 0.01158 0.01159 -2.95253 D15 -0.82050 -0.00001 0.00000 0.01201 0.01202 -0.80848 D16 -2.90038 0.00001 0.00000 0.01035 0.01034 -2.89004 D17 -0.89453 0.00000 0.00000 0.01046 0.01047 -0.88407 D18 1.24909 -0.00004 0.00000 0.01089 0.01090 1.25998 D19 -0.74753 -0.00004 0.00000 0.01014 0.01014 -0.73739 D20 1.25832 -0.00005 0.00000 0.01026 0.01026 1.26858 D21 -2.88124 -0.00009 0.00000 0.01068 0.01069 -2.87055 D22 -2.97005 -0.00001 0.00000 0.00144 0.00143 -2.96862 D23 1.23911 -0.00001 0.00000 0.00139 0.00138 1.24049 D24 -0.91224 -0.00001 0.00000 0.00224 0.00223 -0.91001 D25 1.23184 -0.00001 0.00000 -0.00184 -0.00182 1.23001 D26 -0.84219 -0.00001 0.00000 -0.00189 -0.00187 -0.84406 D27 -2.99354 -0.00001 0.00000 -0.00104 -0.00103 -2.99456 D28 -0.92600 0.00002 0.00000 -0.00147 -0.00148 -0.92748 D29 -3.00003 0.00003 0.00000 -0.00152 -0.00152 -3.00155 D30 1.13181 0.00003 0.00000 -0.00067 -0.00068 1.13113 D31 -3.10137 -0.00003 0.00000 0.01549 0.01550 -3.08587 D32 1.11479 -0.00002 0.00000 0.01520 0.01522 1.13000 D33 -1.03713 -0.00009 0.00000 0.01524 0.01526 -1.02187 D34 -1.03444 0.00000 0.00000 0.02069 0.02068 -1.01376 D35 -3.10147 0.00002 0.00000 0.02041 0.02040 -3.08107 D36 1.02981 -0.00005 0.00000 0.02044 0.02044 1.05024 D37 1.14396 -0.00001 0.00000 0.01911 0.01911 1.16307 D38 -0.92307 0.00000 0.00000 0.01882 0.01882 -0.90424 D39 -3.07498 -0.00007 0.00000 0.01886 0.01886 -3.05612 D40 -1.13358 0.00000 0.00000 0.00001 0.00000 -1.13358 D41 1.02221 -0.00002 0.00000 -0.00075 -0.00076 1.02146 D42 3.11147 0.00000 0.00000 -0.00026 -0.00026 3.11120 D43 3.03546 -0.00001 0.00000 -0.00104 -0.00104 3.03443 D44 -1.09193 -0.00003 0.00000 -0.00180 -0.00180 -1.09372 D45 0.99733 0.00000 0.00000 -0.00131 -0.00130 0.99602 D46 0.96998 -0.00002 0.00000 0.00050 0.00050 0.97049 D47 3.12577 -0.00004 0.00000 -0.00025 -0.00025 3.12552 D48 -1.06816 -0.00001 0.00000 0.00024 0.00024 -1.06792 D49 -1.02946 0.00002 0.00000 -0.00565 -0.00565 -1.03510 D50 1.09210 0.00002 0.00000 -0.00566 -0.00566 1.08643 D51 -3.13676 0.00002 0.00000 -0.00600 -0.00600 3.14043 D52 1.12919 -0.00001 0.00000 -0.00667 -0.00667 1.12252 D53 -3.03244 0.00000 0.00000 -0.00669 -0.00669 -3.03913 D54 -0.97810 0.00000 0.00000 -0.00702 -0.00702 -0.98513 D55 -3.11989 -0.00001 0.00000 -0.00577 -0.00577 -3.12566 D56 -0.99834 -0.00001 0.00000 -0.00578 -0.00578 -1.00412 D57 1.05600 -0.00001 0.00000 -0.00612 -0.00612 1.04988 D58 0.83211 0.00001 0.00000 -0.00057 -0.00057 0.83154 D59 -1.29794 -0.00001 0.00000 -0.00002 -0.00002 -1.29797 D60 2.98067 -0.00001 0.00000 -0.00026 -0.00026 2.98041 D61 -1.24719 0.00003 0.00000 0.00240 0.00240 -1.24479 D62 2.90595 0.00001 0.00000 0.00294 0.00295 2.90890 D63 0.90138 0.00001 0.00000 0.00271 0.00271 0.90409 D64 2.88980 0.00006 0.00000 0.00190 0.00189 2.89169 D65 0.75975 0.00004 0.00000 0.00244 0.00244 0.76219 D66 -1.24482 0.00004 0.00000 0.00220 0.00220 -1.24262 D67 2.94217 0.00003 0.00000 0.02239 0.02240 2.96457 D68 -1.26609 0.00003 0.00000 0.02303 0.02303 -1.24306 D69 0.88438 0.00003 0.00000 0.02154 0.02155 0.90594 D70 -1.25911 0.00003 0.00000 0.02334 0.02333 -1.23578 D71 0.81582 0.00003 0.00000 0.02397 0.02396 0.83978 D72 2.96629 0.00002 0.00000 0.02249 0.02248 2.98877 D73 0.89852 -0.00001 0.00000 0.02377 0.02377 0.92230 D74 2.97345 -0.00001 0.00000 0.02440 0.02440 2.99785 D75 -1.15926 -0.00001 0.00000 0.02292 0.02292 -1.13634 D76 3.00232 0.00000 0.00000 -0.00444 -0.00444 2.99788 D77 -1.20909 -0.00001 0.00000 -0.00406 -0.00407 -1.21317 D78 0.91409 0.00003 0.00000 -0.00348 -0.00348 0.91060 D79 0.93885 -0.00001 0.00000 -0.00824 -0.00823 0.93062 D80 3.01062 -0.00002 0.00000 -0.00787 -0.00786 3.00276 D81 -1.14938 0.00002 0.00000 -0.00728 -0.00727 -1.15665 D82 -1.23407 -0.00001 0.00000 -0.00861 -0.00861 -1.24268 D83 0.83770 -0.00002 0.00000 -0.00824 -0.00824 0.82946 D84 2.96088 0.00002 0.00000 -0.00765 -0.00765 2.95323 D85 3.13285 0.00043 0.00000 0.00208 0.00208 3.13493 D86 -1.04738 0.00035 0.00000 0.00051 0.00050 -1.04689 D87 1.06805 -0.00010 0.00000 -0.00527 -0.00530 1.06275 D88 -0.05169 0.00008 0.00000 -0.00727 -0.00728 -0.05897 D89 3.08621 0.00003 0.00000 -0.00580 -0.00580 3.08041 D90 -2.90914 0.00019 0.00000 -0.14128 -0.14129 -3.05044 D91 -1.86661 0.00036 0.00000 0.18348 0.18347 -1.68315 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.118614 0.001800 NO RMS Displacement 0.029081 0.001200 NO Predicted change in Energy=-7.374471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.011120 -1.698855 0.035768 2 6 0 -1.236290 -1.551214 1.357139 3 6 0 0.125913 -0.888058 1.062060 4 1 0 -0.050608 0.178179 0.891926 5 1 0 0.722163 -0.976602 1.974357 6 6 0 0.868546 -1.484024 -0.132573 7 1 0 1.153700 -2.522931 0.056506 8 6 0 -1.084932 -2.965718 1.957410 9 1 0 -0.697702 -2.844959 2.971237 10 1 0 -0.388817 -3.595602 1.407575 11 1 0 -2.050363 -3.471213 2.019486 12 6 0 -2.068550 -0.672636 2.291498 13 1 0 -1.483844 -0.527654 3.202750 14 1 0 -3.011277 -1.147723 2.563564 15 1 0 -2.254945 0.301442 1.838599 16 6 0 -1.349180 -2.091359 -1.295647 17 6 0 0.012574 -1.372609 -1.393341 18 1 0 -0.168721 -0.316035 -1.614599 19 1 0 0.530626 -1.794020 -2.258760 20 6 0 -1.203256 -3.627320 -1.314325 21 1 0 -0.905337 -3.911756 -2.325672 22 1 0 -0.445373 -3.996069 -0.626950 23 1 0 -2.155071 -4.112204 -1.090339 24 6 0 -2.279576 -1.649219 -2.427113 25 1 0 -1.744202 -1.793549 -3.367606 26 1 0 -3.191819 -2.245746 -2.457294 27 1 0 -2.554169 -0.599466 -2.328563 28 8 0 -3.194123 -1.489517 0.039665 29 1 0 -5.567271 -0.159097 0.464778 30 6 0 -5.000841 0.777242 0.371273 31 1 0 -4.699987 1.082195 1.387025 32 8 0 -2.748368 2.680480 -0.908898 33 6 0 -1.728684 3.054807 -0.146837 34 8 0 -1.402638 2.349873 0.868334 35 8 0 -1.099649 4.121487 -0.463019 36 11 0 0.334901 3.823691 1.364741 37 8 0 -3.913424 0.614392 -0.491710 38 1 0 -3.273780 1.638573 -0.618555 39 1 0 1.801677 -0.935545 -0.284704 40 1 0 -5.705630 1.538668 -0.004160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538889 0.000000 3 C 2.505509 1.543517 0.000000 4 H 2.846027 2.147804 1.094059 0.000000 5 H 3.427916 2.132293 1.093453 1.761349 0.000000 6 C 2.892571 2.579552 1.527687 2.158091 2.172109 7 H 3.270416 2.889280 2.177223 3.073155 2.501102 8 C 2.481023 1.544039 2.566022 3.476948 2.687464 9 H 3.414030 2.137561 2.855304 3.725806 2.549616 10 H 2.848047 2.213657 2.777611 3.823833 2.900806 11 H 2.660438 2.188108 3.510774 4.311435 3.729882 12 C 2.478859 1.528915 2.524597 2.598995 2.825075 13 H 3.417530 2.124909 2.702547 2.809318 2.564560 14 H 2.773773 2.183769 3.487679 3.649377 3.783520 15 H 2.703856 2.168361 2.772436 2.402183 3.242684 16 C 1.537820 2.709571 3.030283 3.409189 4.028160 17 C 2.498825 3.026005 2.505321 2.762496 3.464351 18 H 2.833785 3.390663 2.752912 2.557512 3.756412 19 H 3.425548 4.031832 3.465892 3.762210 4.315569 20 C 2.488850 3.383494 3.862312 4.547302 4.642087 21 H 3.419954 4.386888 4.656496 5.273620 5.454735 22 H 2.857963 3.246456 3.583135 4.459503 4.152965 23 H 2.667038 3.659642 4.497870 5.173541 5.244314 24 C 2.477966 3.926654 4.305819 4.395874 5.369897 25 H 3.415138 4.758142 4.892769 4.989949 5.940280 26 H 2.812205 4.342392 5.023596 5.192292 6.047273 27 H 2.663385 4.028279 4.331565 4.152602 5.421412 28 O 1.201388 2.360646 3.525575 3.659131 4.398114 29 H 3.898861 4.635913 5.770657 5.543445 6.519519 30 C 3.896415 4.534918 5.434521 5.013458 6.196662 31 H 4.097578 4.351199 5.222721 4.762257 5.829521 32 O 4.540320 5.032746 4.988049 4.096631 5.807925 33 C 4.765545 4.870300 4.521852 3.488547 5.172850 34 O 4.177991 3.935108 3.585832 2.558280 4.099207 35 O 5.912355 5.959125 5.378048 4.299540 5.937198 36 Na 6.145608 5.599849 4.726084 3.696206 4.854320 37 O 3.041070 3.908342 4.581244 4.126267 5.486475 38 H 3.627792 4.269598 4.556999 3.847485 5.434142 39 H 3.901636 3.507698 2.150399 2.460854 2.504076 40 H 4.912489 5.601384 6.405678 5.884996 7.180365 6 7 8 9 10 6 C 0.000000 7 H 1.093797 0.000000 8 C 3.221727 2.970012 0.000000 9 H 3.733485 3.468004 1.091960 0.000000 10 H 2.900307 2.314167 1.087956 1.761793 0.000000 11 H 4.135251 3.875377 1.091528 1.768535 1.775004 12 C 3.893712 4.336090 2.517408 2.657115 3.485190 13 H 4.191987 4.564715 2.766615 2.457951 3.719414 14 H 4.736590 5.052087 2.717230 2.898179 3.769048 15 H 4.102389 4.771980 3.472373 3.688864 4.342253 16 C 2.576801 2.877322 3.378862 4.381625 3.239206 17 C 1.527952 2.174274 3.869115 4.660671 3.598325 18 H 2.153259 3.067863 4.540871 5.263571 4.465147 19 H 2.175077 2.505991 4.664653 5.474133 4.187253 20 C 3.206652 2.941784 3.340055 4.385626 2.841312 21 H 3.721590 3.441401 4.389992 5.407256 3.782047 22 H 2.877701 2.279097 2.854746 3.786248 2.074335 23 H 4.119091 3.845648 3.427594 4.497359 3.102596 24 C 3.899087 4.326561 4.731214 5.751027 4.697681 25 H 4.169856 4.544710 5.492214 6.510112 5.280797 26 H 4.740371 5.027879 4.944385 6.004051 4.961466 27 H 4.161706 4.810049 5.111494 6.047859 5.255883 28 O 4.066321 4.468981 3.210233 4.082089 3.765171 29 H 6.597879 7.136236 5.495128 6.099910 6.286081 30 C 6.310063 6.990608 5.644459 6.196544 6.439445 31 H 6.316899 7.002348 5.457065 5.826711 6.361477 32 O 5.570264 6.575229 6.546930 7.056285 7.093852 33 C 5.229416 6.281772 6.410070 6.752226 6.959841 34 O 4.567149 5.562207 5.435304 5.648488 6.055352 35 O 5.950188 7.035324 7.489137 7.777342 7.972319 36 Na 5.540629 6.531579 6.961556 6.936714 7.454631 37 O 5.234459 5.984905 5.178392 5.856619 5.809835 38 H 5.210149 6.113625 5.711930 6.294827 6.310689 39 H 1.093026 1.748168 4.181052 4.527020 3.839007 40 H 7.236915 7.971868 6.744486 7.290303 7.524774 11 12 13 14 15 11 H 0.000000 12 C 2.811824 0.000000 13 H 3.222669 1.092374 0.000000 14 H 2.572545 1.090167 1.768077 0.000000 15 H 3.782525 1.090270 1.772824 1.788209 0.000000 16 C 3.658656 3.924013 4.764335 4.306569 4.045912 17 C 4.506355 4.289414 4.906860 4.985113 4.288301 18 H 5.167427 4.358223 4.998118 5.121414 4.081443 19 H 5.270471 5.358923 5.957336 6.018105 5.379471 20 C 3.443291 4.741397 5.485492 4.945237 5.146080 21 H 4.515037 5.758751 6.507708 5.998291 6.075658 22 H 3.139282 4.711395 5.270192 4.987617 5.274664 23 H 3.176924 4.824410 5.632953 4.782494 5.298011 24 C 4.810868 4.823229 5.795382 5.068900 4.690627 25 H 5.650580 5.778157 6.696257 6.099291 5.635105 26 H 4.779776 5.127127 6.156714 5.142691 5.081397 27 H 5.235101 4.646089 5.634375 4.943930 4.273922 28 O 3.025722 2.646688 3.722276 2.553492 2.706612 29 H 5.075025 3.980161 4.930183 3.451867 3.615382 30 C 5.428747 3.793118 4.699924 3.531288 3.149504 31 H 5.306038 3.289676 4.028902 3.034554 2.606094 32 O 6.848794 4.684877 5.366264 5.175157 3.667700 33 C 6.883703 4.467081 4.910571 5.162613 3.435102 34 O 5.969065 3.406522 3.706245 4.206507 2.421551 35 O 8.044612 5.613354 5.932957 6.370173 4.607049 36 Na 7.702844 5.181931 5.061651 6.111387 4.397509 37 O 5.144830 3.578582 4.566855 3.640552 2.877295 38 H 5.879279 3.906747 4.743288 4.237715 2.977171 39 H 5.155300 4.656672 4.808676 5.596623 4.742861 40 H 6.523422 4.836141 5.690117 4.590146 4.102891 16 17 18 19 20 16 C 0.000000 17 C 1.542893 0.000000 18 H 2.155688 1.094611 0.000000 19 H 2.132994 1.093121 1.757404 0.000000 20 C 1.542990 2.562851 3.482102 2.694307 0.000000 21 H 2.138175 2.856408 3.738641 2.559545 1.092008 22 H 2.211773 2.771211 3.820293 2.909364 1.087587 23 H 2.185275 3.506547 4.316403 3.735258 1.091437 24 C 1.530144 2.529654 2.625504 2.818962 2.511901 25 H 2.130199 2.676037 2.781766 2.530688 2.805584 26 H 2.183708 3.487477 3.684161 3.755005 2.677594 27 H 2.178224 2.839113 2.506081 3.308745 3.467210 28 O 2.355650 3.514268 3.642349 4.387394 3.219789 29 H 4.962362 6.004989 5.787295 6.875680 5.851360 30 C 4.933775 5.733242 5.337446 6.642709 6.055003 31 H 5.338173 5.997061 5.612234 6.994545 6.457860 32 O 4.987761 4.927984 4.016428 5.709210 6.506926 33 C 5.286475 4.918106 3.993793 5.751158 6.803670 34 O 4.940670 4.579834 3.846371 5.539681 6.366364 35 O 6.273356 5.682221 4.678072 6.393411 7.796119 36 Na 6.700867 5.891728 5.125176 6.687806 8.066033 37 O 3.813496 4.491612 4.018628 5.354670 5.100375 38 H 4.251463 4.524117 3.801840 5.380192 5.700946 39 H 3.505112 2.149649 2.456599 2.499889 4.163579 40 H 5.815814 6.565304 6.057293 7.421652 6.976771 21 22 23 24 25 21 H 0.000000 22 H 1.761911 0.000000 23 H 1.768633 1.775185 0.000000 24 C 2.649131 3.480315 2.805132 0.000000 25 H 2.505219 3.748233 3.275809 1.091780 0.000000 26 H 2.832122 3.735874 2.535169 1.090386 1.768826 27 H 3.699989 4.345046 3.745905 1.089539 1.778058 28 O 4.086637 3.779260 3.038919 2.635697 3.715401 29 H 6.603233 6.492154 5.448721 4.625196 5.654596 30 C 6.784789 6.673323 5.843065 4.596081 5.585148 31 H 7.288555 6.924349 6.292513 5.278888 6.293892 32 O 6.990106 7.068210 6.820959 4.612054 5.202935 33 C 7.345626 7.182775 7.241412 5.256520 5.820666 34 O 7.046771 6.589629 6.794188 5.255638 5.935301 35 O 8.248650 8.145531 8.324729 6.208941 6.621157 36 Na 8.659936 8.107054 8.672129 7.153069 7.633555 37 O 5.735679 5.770790 5.078472 3.396937 4.332953 38 H 6.271357 6.304692 5.877544 3.881868 4.655786 39 H 4.511242 3.812240 5.137710 4.664319 4.776370 40 H 7.624916 7.661037 6.761554 5.269836 6.173277 26 27 28 29 30 26 H 0.000000 27 H 1.770143 0.000000 28 O 2.608964 2.609643 0.000000 29 H 4.305274 4.132247 2.753647 0.000000 30 C 4.517943 3.894951 2.917600 1.098324 0.000000 31 H 5.303636 4.608483 3.270582 1.772999 1.102389 32 O 5.182845 3.579275 4.299691 4.230414 3.214777 33 C 5.964464 4.335328 4.778407 5.043610 4.020293 34 O 5.948167 4.499420 4.317062 4.878725 3.958195 35 O 6.992565 5.280462 6.010231 6.256505 5.205701 36 Na 7.992733 6.446049 6.514600 7.176920 6.223985 37 O 3.544661 2.587480 2.286086 2.061157 1.397762 38 H 4.298326 2.907023 3.197584 3.108911 2.168961 39 H 5.601051 4.823246 5.036875 7.447550 7.045438 40 H 5.163226 4.461633 3.934399 1.766763 1.103380 31 32 33 34 35 31 H 0.000000 32 O 3.410952 0.000000 33 C 3.882341 1.326880 0.000000 34 O 3.570512 2.253629 1.278206 0.000000 35 O 5.061857 2.234633 1.278070 2.236721 0.000000 36 Na 5.732923 3.997864 2.671037 2.331867 2.342504 37 O 2.089777 2.408344 3.293577 3.341505 4.496428 38 H 2.523088 1.202468 2.148385 2.493584 3.303922 39 H 7.009821 5.845354 5.329669 4.731924 5.832929 40 H 1.776255 3.296617 4.258536 4.464868 5.300620 36 37 38 39 40 36 Na 0.000000 37 O 5.638642 0.000000 38 H 4.661630 1.214158 0.000000 39 H 5.246183 5.925161 5.700685 0.000000 40 H 6.601761 2.074607 2.510250 7.909494 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4822310 0.2565416 0.2267567 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1565.8415778005 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02004 SCF Done: E(RB3LYP) = -1025.88123788 A.U. after 13 cycles Convg = 0.4226D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000157349 -0.000211857 0.000053224 2 6 0.000048311 -0.000100236 -0.000000158 3 6 -0.000034022 0.000021851 -0.000054541 4 1 -0.000102329 0.000157185 -0.000025812 5 1 -0.000011793 0.000013568 0.000006287 6 6 -0.000028980 -0.000026714 0.000008750 7 1 0.000027120 0.000006675 -0.000023995 8 6 0.000076309 0.000012161 0.000000032 9 1 -0.000020511 -0.000006753 0.000001702 10 1 -0.000007497 0.000006387 0.000025120 11 1 -0.000007171 -0.000005043 -0.000006975 12 6 0.000051735 0.000040401 0.000054076 13 1 -0.000037639 -0.000061937 0.000044495 14 1 -0.000006024 0.000031818 -0.000034643 15 1 0.000043942 0.000024697 0.000004314 16 6 -0.000054596 -0.000051668 0.000017472 17 6 0.000021319 0.000016177 0.000047542 18 1 0.000003427 0.000000475 -0.000004490 19 1 -0.000010813 -0.000015318 -0.000003421 20 6 0.000031784 0.000001066 -0.000009840 21 1 -0.000048206 -0.000010942 -0.000007739 22 1 0.000020532 -0.000009866 -0.000038066 23 1 0.000015271 -0.000010276 0.000033713 24 6 -0.000000756 0.000012700 -0.000011911 25 1 -0.000015400 -0.000010621 -0.000002774 26 1 -0.000015176 0.000023448 0.000016949 27 1 0.000028130 -0.000024022 -0.000056416 28 8 -0.000092237 0.000210591 0.000027797 29 1 0.000115848 -0.000651542 -0.000544312 30 6 0.000303013 0.001068099 0.000898109 31 1 -0.000080399 0.000143034 0.000013109 32 8 0.000237618 -0.000222073 -0.000038951 33 6 0.000038502 0.000044233 -0.000037975 34 8 0.000127963 -0.000142145 0.000053932 35 8 -0.000082134 -0.000030509 -0.000065283 36 11 0.000008277 -0.000011277 -0.000005166 37 8 -0.000309168 -0.000563720 -0.000787920 38 1 -0.000263647 0.000358742 0.000485279 39 1 -0.000012623 0.000016270 -0.000000649 40 1 -0.000115328 -0.000043056 -0.000030867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068099 RMS 0.000197491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000983473 RMS 0.000118278 Search for a saddle point. Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.02187 0.00052 0.00099 0.00165 0.00196 Eigenvalues --- 0.00216 0.00240 0.00294 0.00366 0.00416 Eigenvalues --- 0.00438 0.00551 0.00585 0.00622 0.00818 Eigenvalues --- 0.01118 0.01501 0.01529 0.01566 0.01932 Eigenvalues --- 0.02168 0.02414 0.03056 0.03369 0.03634 Eigenvalues --- 0.03802 0.03913 0.03971 0.04002 0.04252 Eigenvalues --- 0.04324 0.04447 0.04475 0.04553 0.04645 Eigenvalues --- 0.04690 0.04729 0.04913 0.05562 0.05828 Eigenvalues --- 0.06415 0.06642 0.07041 0.07163 0.07390 Eigenvalues --- 0.07460 0.08218 0.08358 0.08598 0.08615 Eigenvalues --- 0.09686 0.09921 0.10053 0.10460 0.11797 Eigenvalues --- 0.12003 0.12536 0.12643 0.13551 0.13998 Eigenvalues --- 0.14073 0.14323 0.14626 0.14947 0.15195 Eigenvalues --- 0.15313 0.15372 0.15673 0.16647 0.16900 Eigenvalues --- 0.17058 0.17470 0.18364 0.18509 0.21281 Eigenvalues --- 0.22665 0.23458 0.24662 0.26054 0.26114 Eigenvalues --- 0.26318 0.26689 0.26975 0.28537 0.30159 Eigenvalues --- 0.30277 0.30471 0.30773 0.31714 0.32824 Eigenvalues --- 0.32917 0.33071 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34724 0.34877 Eigenvalues --- 0.35523 0.35604 0.36772 0.39141 0.39831 Eigenvalues --- 0.40742 0.46791 0.63586 0.762321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68906 -0.65219 -0.20061 -0.10640 0.07524 A69 A64 A67 R21 A66 1 0.07493 -0.07165 0.05921 -0.05811 -0.04903 RFO step: Lambda0=3.459117121D-08 Lambda=-7.54537245D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02173997 RMS(Int)= 0.00031953 Iteration 2 RMS(Cart)= 0.00040958 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90808 -0.00018 0.00000 0.00014 0.00011 2.90819 R2 2.90606 -0.00013 0.00000 0.00048 0.00046 2.90652 R3 2.27029 0.00008 0.00000 0.00028 0.00027 2.27056 R4 2.91682 -0.00001 0.00000 0.00046 0.00045 2.91728 R5 2.91781 0.00001 0.00000 -0.00010 -0.00010 2.91771 R6 2.88923 0.00001 0.00000 -0.00031 -0.00031 2.88892 R7 2.06747 -0.00001 0.00000 0.00037 0.00037 2.06784 R8 2.06633 0.00000 0.00000 0.00015 0.00015 2.06648 R9 2.88691 0.00003 0.00000 0.00014 0.00015 2.88706 R10 4.83445 -0.00020 0.00000 -0.07243 -0.07244 4.76201 R11 2.06698 -0.00001 0.00000 -0.00004 -0.00004 2.06694 R12 2.88741 0.00002 0.00000 0.00012 0.00014 2.88755 R13 2.06552 0.00000 0.00000 0.00005 0.00005 2.06557 R14 2.06350 -0.00001 0.00000 -0.00008 -0.00008 2.06343 R15 2.05594 -0.00002 0.00000 -0.00033 -0.00033 2.05561 R16 2.06269 0.00001 0.00000 0.00007 0.00007 2.06276 R17 2.06429 0.00001 0.00000 -0.00006 -0.00006 2.06423 R18 2.06012 -0.00001 0.00000 0.00004 0.00004 2.06016 R19 2.06031 0.00008 0.00000 -0.00010 -0.00009 2.06022 R20 4.57607 -0.00005 0.00000 -0.00383 -0.00383 4.57224 R21 5.43730 0.00021 0.00000 0.06425 0.06427 5.50157 R22 2.91565 0.00002 0.00000 0.00108 0.00109 2.91673 R23 2.91583 0.00003 0.00000 0.00002 0.00002 2.91584 R24 2.89155 0.00002 0.00000 -0.00025 -0.00025 2.89130 R25 2.06852 0.00000 0.00000 -0.00009 -0.00009 2.06842 R26 2.06570 0.00000 0.00000 0.00007 0.00007 2.06577 R27 2.06360 0.00000 0.00000 -0.00006 -0.00006 2.06353 R28 2.05524 0.00000 0.00000 -0.00012 -0.00012 2.05512 R29 2.06252 -0.00001 0.00000 -0.00001 -0.00001 2.06251 R30 2.06317 0.00000 0.00000 -0.00002 -0.00002 2.06314 R31 2.06053 -0.00001 0.00000 0.00015 0.00015 2.06068 R32 2.05893 0.00006 0.00000 -0.00009 -0.00009 2.05884 R33 4.88963 0.00015 0.00000 0.00348 0.00348 4.89311 R34 5.20364 -0.00012 0.00000 -0.08082 -0.08087 5.12277 R35 5.51347 0.00005 0.00000 -0.01992 -0.01985 5.49362 R36 4.32008 0.00008 0.00000 0.00517 0.00514 4.32521 R37 2.07553 0.00046 0.00000 0.00140 0.00140 2.07693 R38 2.08321 0.00002 0.00000 -0.00041 -0.00041 2.08280 R39 2.64139 0.00016 0.00000 0.00071 0.00071 2.64210 R40 2.08509 0.00005 0.00000 0.00019 0.00019 2.08528 R41 2.50744 -0.00003 0.00000 -0.00021 -0.00021 2.50723 R42 2.27233 -0.00001 0.00000 -0.00374 -0.00373 2.26860 R43 2.41546 0.00000 0.00000 0.00010 0.00010 2.41556 R44 2.41520 -0.00005 0.00000 -0.00019 -0.00019 2.41501 R45 5.04753 -0.00001 0.00000 -0.00136 -0.00136 5.04617 R46 4.40659 -0.00003 0.00000 -0.00045 -0.00045 4.40614 R47 4.42669 0.00004 0.00000 -0.00128 -0.00128 4.42541 R48 2.29443 0.00011 0.00000 0.00441 0.00442 2.29884 A1 2.15456 0.00011 0.00000 -0.00186 -0.00191 2.15265 A2 2.06723 -0.00010 0.00000 0.00151 0.00152 2.06874 A3 2.06137 0.00000 0.00000 0.00029 0.00031 2.06169 A4 1.89803 -0.00003 0.00000 -0.00365 -0.00367 1.89436 A5 1.87055 0.00009 0.00000 0.00238 0.00239 1.87294 A6 1.88157 -0.00013 0.00000 0.00080 0.00079 1.88236 A7 1.96211 -0.00003 0.00000 0.00095 0.00095 1.96306 A8 1.92874 0.00007 0.00000 0.00011 0.00012 1.92886 A9 1.92006 0.00002 0.00000 -0.00056 -0.00057 1.91950 A10 1.88184 0.00001 0.00000 -0.00068 -0.00067 1.88116 A11 1.86183 -0.00003 0.00000 -0.00002 -0.00002 1.86182 A12 1.99424 0.00002 0.00000 -0.00099 -0.00102 1.99322 A13 1.87197 0.00000 0.00000 0.00028 0.00028 1.87225 A14 1.91454 -0.00005 0.00000 0.00144 0.00144 1.91599 A15 1.93453 0.00004 0.00000 -0.00001 0.00000 1.93454 A16 1.94130 0.00005 0.00000 0.00008 0.00008 1.94138 A17 1.92248 -0.00009 0.00000 0.00109 0.00108 1.92355 A18 1.90507 0.00001 0.00000 -0.00019 -0.00018 1.90489 A19 1.93686 0.00004 0.00000 -0.00017 -0.00016 1.93670 A20 1.85262 -0.00002 0.00000 -0.00015 -0.00015 1.85247 A21 1.90373 0.00001 0.00000 -0.00074 -0.00074 1.90300 A22 1.86962 0.00001 0.00000 -0.00033 -0.00033 1.86930 A23 1.97864 0.00002 0.00000 0.00074 0.00074 1.97939 A24 1.93870 -0.00001 0.00000 0.00041 0.00041 1.93911 A25 1.88215 -0.00001 0.00000 -0.00031 -0.00031 1.88184 A26 1.88816 -0.00001 0.00000 -0.00056 -0.00056 1.88760 A27 1.90344 -0.00001 0.00000 -0.00005 -0.00005 1.90339 A28 1.86993 0.00006 0.00000 0.00040 0.00040 1.87033 A29 1.95284 -0.00001 0.00000 -0.00006 -0.00006 1.95278 A30 1.93115 -0.00010 0.00000 0.00009 0.00008 1.93123 A31 1.88865 -0.00002 0.00000 -0.00041 -0.00041 1.88823 A32 1.89595 0.00009 0.00000 0.00000 0.00001 1.89596 A33 1.92322 -0.00001 0.00000 -0.00002 -0.00002 1.92320 A34 1.89212 -0.00004 0.00000 -0.00238 -0.00240 1.88973 A35 1.88101 0.00007 0.00000 0.00315 0.00315 1.88416 A36 1.88044 -0.00008 0.00000 -0.00027 -0.00027 1.88017 A37 1.96004 -0.00003 0.00000 0.00015 0.00015 1.96019 A38 1.93396 0.00005 0.00000 -0.00029 -0.00028 1.93368 A39 1.91367 0.00002 0.00000 -0.00029 -0.00030 1.91337 A40 1.99130 0.00002 0.00000 0.00079 0.00078 1.99208 A41 1.90705 -0.00004 0.00000 0.00010 0.00010 1.90715 A42 1.93869 0.00003 0.00000 -0.00022 -0.00022 1.93847 A43 1.89260 0.00000 0.00000 -0.00056 -0.00055 1.89204 A44 1.86379 -0.00002 0.00000 -0.00035 -0.00034 1.86345 A45 1.86563 0.00001 0.00000 0.00020 0.00019 1.86582 A46 1.87161 0.00000 0.00000 -0.00036 -0.00036 1.87125 A47 1.97769 0.00002 0.00000 0.00027 0.00027 1.97796 A48 1.93615 0.00002 0.00000 0.00097 0.00097 1.93712 A49 1.88274 -0.00001 0.00000 -0.00031 -0.00031 1.88243 A50 1.88837 -0.00001 0.00000 -0.00081 -0.00081 1.88756 A51 1.90432 -0.00001 0.00000 0.00014 0.00013 1.90445 A52 1.87614 0.00002 0.00000 -0.00003 -0.00003 1.87611 A53 1.95098 0.00000 0.00000 -0.00007 -0.00007 1.95091 A54 1.94417 -0.00003 0.00000 0.00026 0.00025 1.94443 A55 1.89029 0.00000 0.00000 -0.00014 -0.00014 1.89015 A56 1.90591 0.00002 0.00000 0.00003 0.00003 1.90594 A57 1.89521 -0.00001 0.00000 -0.00005 -0.00005 1.89516 A58 1.87353 0.00043 0.00000 0.00261 0.00260 1.87613 A59 1.93313 -0.00098 0.00000 -0.00627 -0.00620 1.92693 A60 1.86278 0.00007 0.00000 -0.00033 -0.00037 1.86241 A61 1.97012 0.00040 0.00000 0.00175 0.00174 1.97186 A62 1.87228 -0.00001 0.00000 0.00126 0.00125 1.87354 A63 1.94685 0.00012 0.00000 0.00114 0.00112 1.94797 A64 2.02812 0.00062 0.00000 0.00374 0.00377 2.03189 A65 2.09045 0.00013 0.00000 0.00000 0.00000 2.09045 A66 2.06190 -0.00014 0.00000 -0.00027 -0.00027 2.06162 A67 2.13084 0.00001 0.00000 0.00027 0.00027 2.13111 A68 0.99790 -0.00001 0.00000 0.00028 0.00027 0.99817 A69 1.95635 -0.00016 0.00000 0.00169 0.00167 1.95802 A70 2.97597 -0.00050 0.00000 -0.00433 -0.00436 2.97161 A71 3.15141 0.00012 0.00000 0.00026 0.00027 3.15168 A72 3.13172 -0.00002 0.00000 -0.00171 -0.00171 3.13001 D1 0.68298 -0.00001 0.00000 0.01726 0.01725 0.70023 D2 -1.44227 -0.00002 0.00000 0.01681 0.01681 -1.42546 D3 2.77463 -0.00002 0.00000 0.01578 0.01578 2.79040 D4 -2.45071 0.00009 0.00000 0.02539 0.02539 -2.42532 D5 1.70722 0.00009 0.00000 0.02494 0.02495 1.73217 D6 -0.35907 0.00009 0.00000 0.02392 0.02392 -0.33514 D7 -0.69357 0.00003 0.00000 -0.01318 -0.01316 -0.70673 D8 1.43195 0.00002 0.00000 -0.01253 -0.01253 1.41942 D9 -2.78748 0.00004 0.00000 -0.01134 -0.01133 -2.79882 D10 2.44015 -0.00007 0.00000 -0.02128 -0.02127 2.41887 D11 -1.71752 -0.00009 0.00000 -0.02064 -0.02064 -1.73816 D12 0.34623 -0.00006 0.00000 -0.01944 -0.01944 0.32679 D13 1.32469 -0.00006 0.00000 -0.00859 -0.00860 1.31609 D14 -2.95253 -0.00007 0.00000 -0.00861 -0.00861 -2.96114 D15 -0.80848 -0.00002 0.00000 -0.00928 -0.00928 -0.81775 D16 -2.89004 0.00001 0.00000 -0.00745 -0.00745 -2.89749 D17 -0.88407 0.00001 0.00000 -0.00747 -0.00746 -0.89153 D18 1.25998 0.00006 0.00000 -0.00814 -0.00813 1.25186 D19 -0.73739 0.00007 0.00000 -0.00741 -0.00741 -0.74480 D20 1.26858 0.00007 0.00000 -0.00743 -0.00743 1.26116 D21 -2.87055 0.00011 0.00000 -0.00810 -0.00809 -2.87864 D22 -2.96862 0.00005 0.00000 0.00095 0.00094 -2.96768 D23 1.24049 0.00004 0.00000 0.00111 0.00111 1.24160 D24 -0.91001 0.00004 0.00000 0.00030 0.00030 -0.90971 D25 1.23001 0.00004 0.00000 0.00334 0.00335 1.23337 D26 -0.84406 0.00003 0.00000 0.00351 0.00352 -0.84054 D27 -2.99456 0.00003 0.00000 0.00270 0.00271 -2.99185 D28 -0.92748 -0.00005 0.00000 0.00294 0.00294 -0.92454 D29 -3.00155 -0.00005 0.00000 0.00311 0.00310 -2.99845 D30 1.13113 -0.00005 0.00000 0.00230 0.00229 1.13343 D31 -3.08587 0.00001 0.00000 -0.01336 -0.01335 -3.09922 D32 1.13000 0.00001 0.00000 -0.01307 -0.01306 1.11694 D33 -1.02187 0.00010 0.00000 -0.01307 -0.01306 -1.03492 D34 -1.01376 -0.00006 0.00000 -0.01724 -0.01725 -1.03101 D35 -3.08107 -0.00007 0.00000 -0.01695 -0.01696 -3.09803 D36 1.05024 0.00003 0.00000 -0.01695 -0.01696 1.03329 D37 1.16307 -0.00003 0.00000 -0.01635 -0.01635 1.14671 D38 -0.90424 -0.00004 0.00000 -0.01606 -0.01607 -0.92031 D39 -3.05612 0.00006 0.00000 -0.01607 -0.01606 -3.07217 D40 -1.13358 0.00000 0.00000 -0.00050 -0.00050 -1.13408 D41 1.02146 0.00003 0.00000 0.00011 0.00011 1.02157 D42 3.11120 -0.00001 0.00000 -0.00025 -0.00026 3.11095 D43 3.03443 0.00001 0.00000 0.00000 0.00000 3.03443 D44 -1.09372 0.00004 0.00000 0.00061 0.00061 -1.09311 D45 0.99602 0.00000 0.00000 0.00025 0.00025 0.99627 D46 0.97049 0.00001 0.00000 -0.00124 -0.00124 0.96924 D47 3.12552 0.00004 0.00000 -0.00063 -0.00063 3.12489 D48 -1.06792 0.00000 0.00000 -0.00099 -0.00099 -1.06891 D49 -1.03510 -0.00001 0.00000 0.00431 0.00431 -1.03079 D50 1.08643 -0.00003 0.00000 0.00420 0.00420 1.09063 D51 3.14043 -0.00003 0.00000 0.00437 0.00437 -3.13838 D52 1.12252 0.00002 0.00000 0.00506 0.00506 1.12758 D53 -3.03913 0.00000 0.00000 0.00496 0.00495 -3.03418 D54 -0.98513 0.00000 0.00000 0.00512 0.00512 -0.98001 D55 -3.12566 0.00003 0.00000 0.00434 0.00434 -3.12132 D56 -1.00412 0.00001 0.00000 0.00423 0.00423 -0.99989 D57 1.04988 0.00001 0.00000 0.00440 0.00440 1.05427 D58 0.83154 -0.00001 0.00000 0.00114 0.00113 0.83266 D59 -1.29797 0.00003 0.00000 0.00089 0.00089 -1.29708 D60 2.98041 0.00003 0.00000 0.00111 0.00111 2.98152 D61 -1.24479 -0.00006 0.00000 -0.00130 -0.00130 -1.24609 D62 2.90890 -0.00002 0.00000 -0.00154 -0.00154 2.90735 D63 0.90409 -0.00002 0.00000 -0.00132 -0.00132 0.90276 D64 2.89169 -0.00010 0.00000 -0.00081 -0.00082 2.89088 D65 0.76219 -0.00006 0.00000 -0.00105 -0.00106 0.76114 D66 -1.24262 -0.00006 0.00000 -0.00083 -0.00084 -1.24345 D67 2.96457 -0.00003 0.00000 -0.01584 -0.01584 2.94873 D68 -1.24306 -0.00004 0.00000 -0.01630 -0.01630 -1.25935 D69 0.90594 -0.00003 0.00000 -0.01518 -0.01518 0.89076 D70 -1.23578 -0.00005 0.00000 -0.01665 -0.01666 -1.25244 D71 0.83978 -0.00005 0.00000 -0.01711 -0.01712 0.82266 D72 2.98877 -0.00005 0.00000 -0.01599 -0.01600 2.97277 D73 0.92230 0.00000 0.00000 -0.01714 -0.01713 0.90516 D74 2.99785 0.00000 0.00000 -0.01760 -0.01759 2.98026 D75 -1.13634 0.00001 0.00000 -0.01648 -0.01648 -1.15282 D76 2.99788 -0.00004 0.00000 0.00394 0.00394 3.00181 D77 -1.21317 -0.00003 0.00000 0.00371 0.00371 -1.20946 D78 0.91060 -0.00006 0.00000 0.00378 0.00377 0.91437 D79 0.93062 0.00003 0.00000 0.00716 0.00717 0.93779 D80 3.00276 0.00004 0.00000 0.00693 0.00694 3.00970 D81 -1.15665 0.00000 0.00000 0.00700 0.00700 -1.14965 D82 -1.24268 0.00002 0.00000 0.00738 0.00738 -1.23530 D83 0.82946 0.00003 0.00000 0.00715 0.00715 0.83661 D84 2.95323 -0.00001 0.00000 0.00722 0.00722 2.96045 D85 3.13493 -0.00020 0.00000 0.06572 0.06570 -3.08256 D86 -1.04689 -0.00008 0.00000 0.06581 0.06581 -0.98107 D87 1.06275 0.00028 0.00000 0.06953 0.06951 1.13225 D88 -0.05897 -0.00007 0.00000 0.00320 0.00319 -0.05578 D89 3.08041 0.00001 0.00000 0.00285 0.00285 3.08326 D90 -3.05044 -0.00004 0.00000 0.06744 0.06742 -2.98302 D91 -1.68315 -0.00014 0.00000 -0.08747 -0.08748 -1.77063 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.090650 0.001800 NO RMS Displacement 0.021849 0.001200 NO Predicted change in Energy=-3.970123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.016751 -1.695754 0.036291 2 6 0 -1.239714 -1.549559 1.356595 3 6 0 0.114562 -0.871950 1.056644 4 1 0 -0.074977 0.191863 0.884116 5 1 0 0.713793 -0.951360 1.967923 6 6 0 0.860488 -1.464505 -0.137735 7 1 0 1.157678 -2.499411 0.054608 8 6 0 -1.072806 -2.964898 1.950603 9 1 0 -0.684778 -2.844096 2.964076 10 1 0 -0.371574 -3.585837 1.397450 11 1 0 -2.032851 -3.480556 2.013256 12 6 0 -2.075411 -0.682897 2.298709 13 1 0 -1.495021 -0.550247 3.214547 14 1 0 -3.019571 -1.160995 2.560433 15 1 0 -2.259358 0.297129 1.857922 16 6 0 -1.355737 -2.095427 -1.293735 17 6 0 0.001363 -1.367567 -1.397642 18 1 0 -0.188137 -0.313887 -1.625488 19 1 0 0.521035 -1.791012 -2.261138 20 6 0 -1.199499 -3.630455 -1.304854 21 1 0 -0.918273 -3.919331 -2.319680 22 1 0 -0.426352 -3.989557 -0.629580 23 1 0 -2.143333 -4.121252 -1.060881 24 6 0 -2.290578 -1.665758 -2.426161 25 1 0 -1.758203 -1.818533 -3.367010 26 1 0 -3.201978 -2.264095 -2.447440 27 1 0 -2.566646 -0.615595 -2.337083 28 8 0 -3.197186 -1.471606 0.037278 29 1 0 -5.533518 -0.169153 0.477598 30 6 0 -5.002091 0.785059 0.355071 31 1 0 -4.705093 1.130165 1.358799 32 8 0 -2.721331 2.684443 -0.903214 33 6 0 -1.704567 3.046779 -0.131705 34 8 0 -1.395980 2.337809 0.886174 35 8 0 -1.060471 4.106022 -0.442108 36 11 0 0.354640 3.790710 1.396968 37 8 0 -3.916526 0.630549 -0.512378 38 1 0 -3.265448 1.652491 -0.620029 39 1 0 1.787169 -0.906389 -0.294364 40 1 0 -5.736421 1.508991 -0.037805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538948 0.000000 3 C 2.502452 1.543757 0.000000 4 H 2.837674 2.147650 1.094253 0.000000 5 H 3.426542 2.132546 1.093532 1.761747 0.000000 6 C 2.891758 2.578973 1.527767 2.159359 2.172241 7 H 3.274630 2.888749 2.177337 3.074163 2.500853 8 C 2.483214 1.543984 2.566989 3.478247 2.691946 9 H 3.415372 2.137236 2.857726 3.730301 2.555538 10 H 2.851627 2.213992 2.778067 3.823938 2.905844 11 H 2.663488 2.188383 3.511597 4.312180 3.734025 12 C 2.479487 1.528749 2.524767 2.601541 2.821552 13 H 3.418436 2.125040 2.711235 2.828102 2.567844 14 H 2.768196 2.183598 3.488225 3.648410 3.785898 15 H 2.710863 2.168239 2.764830 2.393930 3.226523 16 C 1.538066 2.708446 3.030339 3.408090 4.028679 17 C 2.497329 3.026419 2.506386 2.764791 3.465229 18 H 2.831059 3.394926 2.756247 2.562558 3.759315 19 H 3.424561 4.030698 3.466638 3.765588 4.315916 20 C 2.491915 3.378617 3.861707 4.546016 4.642123 21 H 3.420753 4.385674 4.663995 5.279903 5.464067 22 H 2.869544 3.249621 3.585445 4.460831 4.156632 23 H 2.665117 3.643394 4.487757 5.163727 5.233072 24 C 2.477812 3.927730 4.306363 4.395177 5.370715 25 H 3.415315 4.759582 4.896119 4.994699 5.943421 26 H 2.810106 4.339554 5.021565 5.187402 6.045822 27 H 2.664964 4.034389 4.332664 4.151690 5.422831 28 O 1.201529 2.361858 3.516585 3.637645 4.392472 29 H 3.859134 4.595097 5.721016 5.485551 6.470071 30 C 3.894651 4.539711 5.423838 4.990814 6.187712 31 H 4.118498 4.380614 5.227698 4.748022 5.836789 32 O 4.534890 5.022818 4.952905 4.051011 5.767371 33 C 4.755765 4.853602 4.480830 3.440640 5.122696 34 O 4.168608 3.918846 3.551528 2.519949 4.054622 35 O 5.899486 5.937428 5.329837 4.248612 5.876510 36 Na 6.129945 5.573336 4.681224 3.660503 4.789803 37 O 3.053173 3.925717 4.579192 4.110978 5.485816 38 H 3.633283 4.273613 4.539659 3.817721 5.414046 39 H 3.899005 3.507329 2.150355 2.462227 2.504416 40 H 4.910380 5.614219 6.410983 5.885297 7.188987 6 7 8 9 10 6 C 0.000000 7 H 1.093777 0.000000 8 C 3.217135 2.964208 0.000000 9 H 3.729927 3.460991 1.091919 0.000000 10 H 2.893928 2.306981 1.087781 1.761418 0.000000 11 H 4.130694 3.870197 1.091566 1.768175 1.774863 12 C 3.894442 4.334579 2.516729 2.654686 3.484593 13 H 4.197867 4.563033 2.757964 2.445603 3.711978 14 H 4.735724 5.051725 2.723207 2.906375 3.774159 15 H 4.101151 4.769561 3.472365 3.683772 4.342025 16 C 2.577994 2.880710 3.370720 4.374888 3.229919 17 C 1.528024 2.174205 3.862130 4.655697 3.587805 18 H 2.153357 3.067647 4.538604 5.264287 4.458415 19 H 2.175012 2.503962 4.653719 5.464965 4.171741 20 C 3.208902 2.946809 3.325210 4.371163 2.826641 21 H 3.735110 3.458756 4.378372 5.397104 3.771890 22 H 2.876414 2.279869 2.850469 3.780639 2.067569 23 H 4.115027 3.843353 3.398856 4.467526 3.077205 24 C 3.899566 4.328933 4.725124 5.746454 4.689273 25 H 4.172660 4.546804 5.482785 6.502820 5.267465 26 H 4.741067 5.032119 4.936323 5.996433 4.953925 27 H 4.159691 4.810357 5.112244 6.050614 5.252372 28 O 4.061453 4.474542 3.225481 4.094151 3.782079 29 H 6.552854 7.097967 5.466616 6.070270 6.258237 30 C 6.298669 6.987186 5.661023 6.214247 6.452362 31 H 6.320413 7.017608 5.505750 5.876614 6.404807 32 O 5.534361 6.544958 6.540410 7.047569 7.080312 33 C 5.189531 6.243988 6.393386 6.732477 6.935905 34 O 4.538462 5.532755 5.418132 5.628111 6.033274 35 O 5.900296 6.985603 7.464792 7.749024 7.938718 36 Na 5.498044 6.481699 6.926930 6.896149 7.412209 37 O 5.229672 5.988795 5.203869 5.882439 5.830269 38 H 5.193421 6.103890 5.721548 6.302774 6.315442 39 H 1.093053 1.748073 4.178133 4.525778 3.834300 40 H 7.236772 7.975238 6.761565 7.312986 7.536499 11 12 13 14 15 11 H 0.000000 12 C 2.812506 0.000000 13 H 3.212332 1.092341 0.000000 14 H 2.579416 1.090190 1.767804 0.000000 15 H 3.787656 1.090220 1.772763 1.788175 0.000000 16 C 3.648733 3.926681 4.767766 4.300711 4.058793 17 C 4.498553 4.294738 4.917262 4.983480 4.298926 18 H 5.164419 4.370046 5.018940 5.124114 4.098469 19 H 5.258074 5.362990 5.965494 6.015011 5.390508 20 C 3.424442 4.737192 5.477226 4.934708 5.152899 21 H 4.495458 5.756995 6.504694 5.986600 6.085179 22 H 3.134406 4.714687 5.267658 4.990163 5.284246 23 H 3.142136 4.807675 5.608179 4.758658 5.296693 24 C 4.802951 4.830808 5.804728 5.064814 4.712459 25 H 5.637820 5.787111 6.707809 6.095735 5.659249 26 H 4.769114 5.127892 6.157035 5.131169 5.097504 27 H 5.236257 4.662232 5.654489 4.948562 4.304133 28 O 3.048942 2.644714 3.720391 2.548399 2.706048 29 H 5.057501 3.941939 4.893423 3.412020 3.583691 30 C 5.455404 3.807634 4.717964 3.546989 3.165316 31 H 5.369166 3.329542 4.070890 3.087769 2.631481 32 O 6.854708 4.691322 5.378012 5.183935 3.679207 33 C 6.878570 4.467093 4.917307 5.165481 3.439038 34 O 5.960646 3.403167 3.711064 4.204856 2.419523 35 O 8.033088 5.610341 5.936396 6.371403 4.608159 36 Na 7.677971 5.170246 5.056555 6.103960 4.387547 37 O 5.179599 3.607915 4.598688 3.668286 2.911305 38 H 5.899293 3.922914 4.763448 4.253410 2.998244 39 H 5.152088 4.657629 4.817891 5.596378 4.738689 40 H 6.543613 4.864840 5.727803 4.610959 4.141541 16 17 18 19 20 16 C 0.000000 17 C 1.543469 0.000000 18 H 2.155745 1.094561 0.000000 19 H 2.133263 1.093157 1.757520 0.000000 20 C 1.542998 2.563463 3.482138 2.694117 0.000000 21 H 2.137887 2.864853 3.743558 2.569976 1.091975 22 H 2.211918 2.765446 3.815643 2.897089 1.087522 23 H 2.185976 3.506553 4.317129 3.737579 1.091434 24 C 1.530011 2.529775 2.624670 2.819236 2.511537 25 H 2.130051 2.679151 2.786030 2.533503 2.801374 26 H 2.183596 3.488156 3.682684 3.757572 2.679994 27 H 2.178252 2.835962 2.500940 3.304716 3.467559 28 O 2.356201 3.507212 3.627601 4.382911 3.233064 29 H 4.929707 5.965537 5.746044 6.840229 5.825931 30 C 4.930685 5.721918 5.320193 6.632165 6.059028 31 H 5.353370 5.998946 5.603048 6.996402 6.484423 32 O 4.986433 4.906761 3.991082 5.690922 6.508089 33 C 5.283397 4.898902 3.978068 5.735156 6.798296 34 O 4.940366 4.571455 3.846925 5.534230 6.360770 35 O 6.266612 5.656916 4.657998 6.370639 7.785675 36 Na 6.694168 5.877284 5.126164 6.675706 8.049154 37 O 3.820878 4.486202 4.003981 5.349212 5.115311 38 H 4.260020 4.516357 3.787801 5.374794 5.713725 39 H 3.505769 2.149189 2.454543 2.500771 4.166751 40 H 5.810300 6.560938 6.052031 7.415456 6.971584 21 22 23 24 25 21 H 0.000000 22 H 1.761634 0.000000 23 H 1.768084 1.775215 0.000000 24 C 2.640672 3.478948 2.813382 0.000000 25 H 2.493137 3.739076 3.281626 1.091769 0.000000 26 H 2.823373 3.739777 2.548000 1.090463 1.768791 27 H 3.692168 4.345117 3.754665 1.089491 1.778029 28 O 4.091461 3.802933 3.055680 2.632141 3.712170 29 H 6.571841 6.473367 5.429490 4.603076 5.635111 30 C 6.779612 6.686096 5.852290 4.592827 5.581700 31 H 7.305383 6.962243 6.324147 5.288950 6.301766 32 O 6.990509 7.062866 6.832014 4.629164 5.222518 33 C 7.343853 7.168803 7.241308 5.274082 5.843058 34 O 7.046809 6.578241 6.787417 5.272611 5.957849 35 O 8.243287 8.122539 8.321268 6.226000 6.643962 36 Na 8.653237 8.077710 8.653325 7.168440 7.656578 37 O 5.740842 5.791410 5.101438 3.402837 4.336506 38 H 6.280386 6.316111 5.898271 3.901700 4.676078 39 H 4.527598 3.810246 5.135343 4.663606 4.779417 40 H 7.608428 7.666881 6.756967 5.259003 6.162973 26 27 28 29 30 26 H 0.000000 27 H 1.770135 0.000000 28 O 2.608043 2.601524 0.000000 29 H 4.287274 4.113888 2.710851 0.000000 30 C 4.515730 3.891133 2.907096 1.099066 0.000000 31 H 5.316749 4.613045 3.284724 1.775114 1.102170 32 O 5.206120 3.601410 4.287623 4.237693 3.223788 33 C 5.984167 4.361176 4.761541 5.037294 4.028150 34 O 5.962562 4.525753 4.298444 4.854999 3.961962 35 O 7.013259 5.305955 5.992103 6.255488 5.215425 36 Na 8.005602 6.472447 6.492781 7.155149 6.230092 37 O 3.554435 2.589324 2.288805 2.057726 1.398138 38 H 4.322397 2.929303 3.193227 3.109231 2.172369 39 H 5.600955 4.817984 5.027252 7.398102 7.026864 40 H 5.144504 4.455112 3.916288 1.767195 1.103481 31 32 33 34 35 31 H 0.000000 32 O 3.386413 0.000000 33 C 3.859814 1.326771 0.000000 34 O 3.554153 2.253580 1.278257 0.000000 35 O 5.038081 2.234270 1.277969 2.236845 0.000000 36 Na 5.716717 3.997031 2.670320 2.331630 2.341828 37 O 2.091114 2.408262 3.297854 3.350200 4.498989 38 H 2.502232 1.200492 2.149150 2.496641 3.303542 39 H 7.002140 5.795804 5.276951 4.695842 5.766727 40 H 1.776978 3.349834 4.316184 4.514432 5.364004 36 37 38 39 40 36 Na 0.000000 37 O 5.645802 0.000000 38 H 4.663184 1.216495 0.000000 39 H 5.193793 5.911163 5.672994 0.000000 40 H 6.660768 2.075788 2.542692 7.905966 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4816632 0.2577479 0.2273455 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.5746152184 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127673 A.U. after 12 cycles Convg = 0.6690D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000034299 -0.000020246 0.000006579 2 6 0.000013336 -0.000005606 -0.000002967 3 6 -0.000000684 0.000000657 -0.000000252 4 1 -0.000002723 0.000006529 -0.000002497 5 1 0.000002502 0.000000242 -0.000002416 6 6 -0.000004264 0.000000549 -0.000002494 7 1 0.000001588 0.000002221 -0.000003762 8 6 0.000004433 0.000000713 0.000000971 9 1 0.000001579 0.000000354 -0.000000562 10 1 0.000002680 0.000000062 0.000000187 11 1 0.000002712 -0.000002011 -0.000001616 12 6 0.000011619 0.000007996 0.000002505 13 1 0.000000398 -0.000003286 0.000001871 14 1 0.000006423 0.000000075 0.000004296 15 1 -0.000012564 0.000014476 -0.000013301 16 6 -0.000001032 -0.000005091 0.000003480 17 6 0.000000255 -0.000003096 -0.000002051 18 1 -0.000002345 0.000000501 -0.000001513 19 1 -0.000001558 0.000002175 -0.000003349 20 6 0.000001289 0.000000264 -0.000003156 21 1 0.000000598 -0.000000357 -0.000000194 22 1 -0.000001575 -0.000000140 0.000000832 23 1 0.000000610 -0.000000614 -0.000000656 24 6 -0.000006390 0.000001270 0.000002155 25 1 -0.000004208 -0.000000588 -0.000000070 26 1 -0.000002722 0.000001185 0.000002299 27 1 0.000001549 -0.000006307 -0.000009105 28 8 -0.000015858 0.000008675 0.000000676 29 1 0.000005232 -0.000092286 -0.000090178 30 6 0.000040353 0.000179374 0.000136593 31 1 0.000002339 0.000005248 0.000001192 32 8 -0.000065758 0.000016140 0.000044331 33 6 0.000000079 0.000016787 -0.000004351 34 8 -0.000009345 -0.000024550 0.000010430 35 8 0.000000966 0.000000525 -0.000007273 36 11 0.000003751 -0.000003088 -0.000000544 37 8 -0.000109083 -0.000034753 -0.000017692 38 1 0.000127991 -0.000063323 -0.000041661 39 1 -0.000001638 0.000002385 -0.000003542 40 1 -0.000024836 -0.000003063 -0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179374 RMS 0.000031167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150999 RMS 0.000018682 Search for a saddle point. Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.02188 0.00077 0.00093 0.00154 0.00186 Eigenvalues --- 0.00216 0.00239 0.00293 0.00360 0.00415 Eigenvalues --- 0.00435 0.00551 0.00587 0.00622 0.00817 Eigenvalues --- 0.01116 0.01500 0.01529 0.01564 0.01934 Eigenvalues --- 0.02164 0.02412 0.03047 0.03358 0.03634 Eigenvalues --- 0.03802 0.03913 0.03971 0.04003 0.04252 Eigenvalues --- 0.04324 0.04447 0.04475 0.04553 0.04645 Eigenvalues --- 0.04690 0.04730 0.04914 0.05562 0.05828 Eigenvalues --- 0.06416 0.06643 0.07042 0.07164 0.07391 Eigenvalues --- 0.07479 0.08218 0.08363 0.08605 0.08618 Eigenvalues --- 0.09698 0.09935 0.10114 0.10461 0.11797 Eigenvalues --- 0.12003 0.12537 0.12643 0.13559 0.13999 Eigenvalues --- 0.14075 0.14324 0.14626 0.14949 0.15195 Eigenvalues --- 0.15342 0.15384 0.15677 0.16654 0.16900 Eigenvalues --- 0.17059 0.17471 0.18370 0.18510 0.21285 Eigenvalues --- 0.22689 0.23458 0.24715 0.26056 0.26115 Eigenvalues --- 0.26318 0.26689 0.26975 0.28542 0.30160 Eigenvalues --- 0.30282 0.30475 0.30797 0.31716 0.32824 Eigenvalues --- 0.32918 0.33072 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34723 0.34877 Eigenvalues --- 0.35523 0.35589 0.36797 0.39148 0.39827 Eigenvalues --- 0.40744 0.46792 0.63586 0.762611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68905 -0.65228 -0.19996 -0.10737 0.07526 A69 A64 A67 R21 A66 1 0.07520 -0.07202 0.05921 -0.05840 -0.04900 RFO step: Lambda0=1.540180551D-09 Lambda=-1.70751609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275619 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90819 -0.00002 0.00000 0.00002 0.00003 2.90822 R2 2.90652 -0.00002 0.00000 -0.00002 -0.00002 2.90651 R3 2.27056 0.00002 0.00000 0.00010 0.00010 2.27066 R4 2.91728 0.00000 0.00000 0.00002 0.00002 2.91730 R5 2.91771 0.00000 0.00000 0.00002 0.00002 2.91772 R6 2.88892 0.00001 0.00000 0.00001 0.00001 2.88893 R7 2.06784 -0.00001 0.00000 0.00000 0.00000 2.06784 R8 2.06648 0.00000 0.00000 0.00001 0.00001 2.06649 R9 2.88706 0.00000 0.00000 0.00000 0.00000 2.88706 R10 4.76201 -0.00002 0.00000 -0.00494 -0.00494 4.75707 R11 2.06694 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88755 0.00000 0.00000 -0.00001 -0.00001 2.88753 R13 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R14 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R15 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06423 0.00000 0.00000 0.00000 0.00000 2.06422 R18 2.06016 0.00000 0.00000 0.00001 0.00001 2.06017 R19 2.06022 0.00001 0.00000 0.00001 0.00001 2.06022 R20 4.57224 -0.00002 0.00000 -0.00157 -0.00157 4.57067 R21 5.50157 0.00002 0.00000 -0.00073 -0.00073 5.50084 R22 2.91673 0.00000 0.00000 0.00004 0.00004 2.91678 R23 2.91584 0.00000 0.00000 -0.00001 -0.00001 2.91583 R24 2.89130 0.00000 0.00000 -0.00001 -0.00001 2.89129 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05512 0.00000 0.00000 -0.00002 -0.00002 2.05510 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06314 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06068 0.00000 0.00000 0.00000 0.00000 2.06067 R32 2.05884 0.00001 0.00000 -0.00002 -0.00002 2.05882 R33 4.89311 0.00003 0.00000 0.00258 0.00258 4.89570 R34 5.12277 -0.00001 0.00000 0.00989 0.00990 5.13266 R35 5.49362 0.00000 0.00000 0.00202 0.00201 5.49563 R36 4.32521 0.00003 0.00000 0.00177 0.00177 4.32698 R37 2.07693 0.00007 0.00000 0.00025 0.00025 2.07719 R38 2.08280 0.00000 0.00000 -0.00007 -0.00007 2.08273 R39 2.64210 0.00002 0.00000 0.00011 0.00011 2.64221 R40 2.08528 0.00002 0.00000 0.00003 0.00003 2.08531 R41 2.50723 0.00000 0.00000 0.00001 0.00001 2.50725 R42 2.26860 0.00000 0.00000 -0.00051 -0.00051 2.26809 R43 2.41556 -0.00001 0.00000 0.00001 0.00001 2.41557 R44 2.41501 0.00000 0.00000 -0.00005 -0.00005 2.41496 R45 5.04617 0.00000 0.00000 -0.00007 -0.00007 5.04611 R46 4.40614 0.00000 0.00000 -0.00006 -0.00006 4.40608 R47 4.42541 0.00000 0.00000 0.00016 0.00016 4.42557 R48 2.29884 0.00002 0.00000 0.00060 0.00060 2.29944 A1 2.15265 0.00001 0.00000 -0.00008 -0.00008 2.15256 A2 2.06874 0.00000 0.00000 0.00003 0.00003 2.06878 A3 2.06169 -0.00001 0.00000 0.00005 0.00005 2.06173 A4 1.89436 0.00000 0.00000 -0.00008 -0.00008 1.89427 A5 1.87294 0.00002 0.00000 0.00019 0.00019 1.87313 A6 1.88236 -0.00002 0.00000 -0.00008 -0.00008 1.88228 A7 1.96306 -0.00001 0.00000 0.00000 0.00000 1.96306 A8 1.92886 0.00002 0.00000 0.00002 0.00002 1.92888 A9 1.91950 0.00000 0.00000 -0.00004 -0.00004 1.91945 A10 1.88116 0.00001 0.00000 -0.00002 -0.00002 1.88114 A11 1.86182 0.00000 0.00000 -0.00002 -0.00002 1.86179 A12 1.99322 0.00000 0.00000 -0.00001 -0.00001 1.99321 A13 1.87225 0.00000 0.00000 0.00001 0.00001 1.87226 A14 1.91599 -0.00001 0.00000 0.00008 0.00008 1.91607 A15 1.93454 0.00001 0.00000 -0.00004 -0.00004 1.93449 A16 1.94138 0.00001 0.00000 0.00001 0.00001 1.94139 A17 1.92355 -0.00001 0.00000 0.00008 0.00008 1.92363 A18 1.90489 0.00000 0.00000 -0.00004 -0.00004 1.90486 A19 1.93670 0.00001 0.00000 -0.00002 -0.00002 1.93668 A20 1.85247 0.00000 0.00000 -0.00001 -0.00001 1.85247 A21 1.90300 0.00000 0.00000 -0.00004 -0.00004 1.90296 A22 1.86930 0.00000 0.00000 -0.00004 -0.00004 1.86925 A23 1.97939 0.00000 0.00000 0.00001 0.00001 1.97939 A24 1.93911 0.00000 0.00000 0.00007 0.00007 1.93919 A25 1.88184 0.00000 0.00000 -0.00002 -0.00002 1.88182 A26 1.88760 0.00000 0.00000 -0.00004 -0.00004 1.88756 A27 1.90339 0.00000 0.00000 0.00001 0.00001 1.90341 A28 1.87033 0.00001 0.00000 0.00003 0.00002 1.87036 A29 1.95278 0.00000 0.00000 -0.00006 -0.00006 1.95272 A30 1.93123 0.00000 0.00000 0.00002 0.00002 1.93125 A31 1.88823 0.00000 0.00000 -0.00006 -0.00006 1.88818 A32 1.89596 0.00001 0.00000 0.00004 0.00004 1.89600 A33 1.92320 -0.00001 0.00000 0.00002 0.00003 1.92323 A34 1.88973 0.00000 0.00000 -0.00014 -0.00014 1.88959 A35 1.88416 0.00001 0.00000 0.00009 0.00009 1.88426 A36 1.88017 -0.00002 0.00000 0.00009 0.00009 1.88026 A37 1.96019 -0.00001 0.00000 0.00001 0.00001 1.96020 A38 1.93368 0.00001 0.00000 0.00000 -0.00001 1.93367 A39 1.91337 0.00001 0.00000 -0.00005 -0.00005 1.91332 A40 1.99208 0.00000 0.00000 0.00000 0.00000 1.99208 A41 1.90715 0.00000 0.00000 0.00001 0.00001 1.90716 A42 1.93847 0.00000 0.00000 0.00001 0.00001 1.93848 A43 1.89204 0.00000 0.00000 -0.00005 -0.00005 1.89199 A44 1.86345 0.00000 0.00000 0.00003 0.00003 1.86348 A45 1.86582 0.00000 0.00000 0.00001 0.00001 1.86583 A46 1.87125 0.00000 0.00000 -0.00001 -0.00001 1.87123 A47 1.97796 0.00000 0.00000 0.00004 0.00004 1.97800 A48 1.93712 0.00000 0.00000 -0.00001 -0.00001 1.93711 A49 1.88243 0.00000 0.00000 -0.00001 -0.00001 1.88242 A50 1.88756 0.00000 0.00000 0.00002 0.00002 1.88758 A51 1.90445 0.00000 0.00000 -0.00003 -0.00003 1.90443 A52 1.87611 0.00000 0.00000 -0.00001 -0.00001 1.87610 A53 1.95091 0.00000 0.00000 0.00002 0.00002 1.95093 A54 1.94443 -0.00001 0.00000 0.00007 0.00007 1.94449 A55 1.89015 0.00000 0.00000 -0.00001 -0.00001 1.89014 A56 1.90594 0.00001 0.00000 -0.00010 -0.00010 1.90584 A57 1.89516 0.00000 0.00000 0.00003 0.00003 1.89519 A58 1.87613 0.00007 0.00000 0.00080 0.00080 1.87693 A59 1.92693 -0.00015 0.00000 -0.00108 -0.00109 1.92583 A60 1.86241 0.00000 0.00000 -0.00005 -0.00005 1.86236 A61 1.97186 0.00004 0.00000 0.00036 0.00036 1.97221 A62 1.87354 0.00001 0.00000 0.00007 0.00007 1.87361 A63 1.94797 0.00002 0.00000 -0.00005 -0.00005 1.94793 A64 2.03189 0.00007 0.00000 -0.00014 -0.00014 2.03175 A65 2.09045 0.00000 0.00000 -0.00015 -0.00015 2.09030 A66 2.06162 0.00000 0.00000 0.00006 0.00006 2.06168 A67 2.13111 0.00000 0.00000 0.00009 0.00009 2.13120 A68 0.99817 0.00000 0.00000 0.00000 0.00001 0.99818 A69 1.95802 -0.00005 0.00000 -0.00045 -0.00044 1.95758 A70 2.97161 -0.00009 0.00000 -0.00080 -0.00079 2.97081 A71 3.15168 0.00000 0.00000 -0.00015 -0.00015 3.15153 A72 3.13001 -0.00001 0.00000 0.00005 0.00005 3.13006 D1 0.70023 -0.00001 0.00000 0.00059 0.00059 0.70083 D2 -1.42546 0.00000 0.00000 0.00053 0.00053 -1.42493 D3 2.79040 0.00000 0.00000 0.00053 0.00053 2.79093 D4 -2.42532 0.00001 0.00000 0.00098 0.00098 -2.42434 D5 1.73217 0.00001 0.00000 0.00091 0.00091 1.73309 D6 -0.33514 0.00002 0.00000 0.00091 0.00091 -0.33423 D7 -0.70673 0.00001 0.00000 -0.00063 -0.00063 -0.70737 D8 1.41942 0.00000 0.00000 -0.00064 -0.00064 1.41878 D9 -2.79882 0.00000 0.00000 -0.00060 -0.00060 -2.79942 D10 2.41887 -0.00001 0.00000 -0.00101 -0.00101 2.41786 D11 -1.73816 -0.00001 0.00000 -0.00102 -0.00102 -1.73918 D12 0.32679 -0.00001 0.00000 -0.00098 -0.00098 0.32581 D13 1.31609 -0.00001 0.00000 -0.00004 -0.00004 1.31605 D14 -2.96114 -0.00001 0.00000 -0.00004 -0.00004 -2.96119 D15 -0.81775 0.00000 0.00000 -0.00012 -0.00012 -0.81787 D16 -2.89749 0.00000 0.00000 0.00014 0.00014 -2.89735 D17 -0.89153 0.00000 0.00000 0.00013 0.00013 -0.89140 D18 1.25186 0.00001 0.00000 0.00006 0.00006 1.25191 D19 -0.74480 0.00001 0.00000 0.00010 0.00010 -0.74470 D20 1.26116 0.00001 0.00000 0.00009 0.00009 1.26125 D21 -2.87864 0.00002 0.00000 0.00002 0.00002 -2.87862 D22 -2.96768 0.00001 0.00000 0.00101 0.00101 -2.96667 D23 1.24160 0.00001 0.00000 0.00105 0.00105 1.24265 D24 -0.90971 0.00001 0.00000 0.00097 0.00097 -0.90874 D25 1.23337 0.00001 0.00000 0.00099 0.00099 1.23435 D26 -0.84054 0.00001 0.00000 0.00103 0.00103 -0.83951 D27 -2.99185 0.00001 0.00000 0.00095 0.00095 -2.99090 D28 -0.92454 -0.00001 0.00000 0.00099 0.00099 -0.92355 D29 -2.99845 -0.00001 0.00000 0.00103 0.00103 -2.99742 D30 1.13343 -0.00001 0.00000 0.00096 0.00096 1.13438 D31 -3.09922 0.00000 0.00000 0.00071 0.00071 -3.09851 D32 1.11694 0.00001 0.00000 0.00080 0.00080 1.11774 D33 -1.03492 0.00002 0.00000 0.00079 0.00079 -1.03414 D34 -1.03101 0.00000 0.00000 0.00057 0.00057 -1.03043 D35 -3.09803 0.00000 0.00000 0.00066 0.00066 -3.09737 D36 1.03329 0.00002 0.00000 0.00065 0.00065 1.03394 D37 1.14671 0.00000 0.00000 0.00056 0.00056 1.14727 D38 -0.92031 0.00000 0.00000 0.00064 0.00064 -0.91967 D39 -3.07217 0.00002 0.00000 0.00064 0.00064 -3.07154 D40 -1.13408 0.00000 0.00000 -0.00022 -0.00022 -1.13430 D41 1.02157 0.00000 0.00000 -0.00018 -0.00018 1.02139 D42 3.11095 0.00000 0.00000 -0.00020 -0.00020 3.11075 D43 3.03443 0.00000 0.00000 -0.00025 -0.00025 3.03418 D44 -1.09311 0.00000 0.00000 -0.00020 -0.00020 -1.09331 D45 0.99627 0.00000 0.00000 -0.00022 -0.00022 0.99605 D46 0.96924 0.00000 0.00000 -0.00029 -0.00029 0.96896 D47 3.12489 0.00001 0.00000 -0.00024 -0.00024 3.12465 D48 -1.06891 0.00000 0.00000 -0.00026 -0.00026 -1.06918 D49 -1.03079 0.00000 0.00000 0.00010 0.00010 -1.03069 D50 1.09063 0.00000 0.00000 0.00004 0.00004 1.09068 D51 -3.13838 -0.00001 0.00000 0.00006 0.00006 -3.13832 D52 1.12758 0.00000 0.00000 0.00016 0.00016 1.12775 D53 -3.03418 0.00000 0.00000 0.00010 0.00010 -3.03408 D54 -0.98001 0.00000 0.00000 0.00012 0.00012 -0.97989 D55 -3.12132 0.00000 0.00000 0.00012 0.00012 -3.12120 D56 -0.99989 0.00000 0.00000 0.00006 0.00006 -0.99984 D57 1.05427 0.00000 0.00000 0.00008 0.00008 1.05435 D58 0.83266 0.00000 0.00000 0.00023 0.00023 0.83290 D59 -1.29708 0.00000 0.00000 0.00026 0.00026 -1.29681 D60 2.98152 0.00001 0.00000 0.00027 0.00027 2.98178 D61 -1.24609 -0.00001 0.00000 0.00020 0.00020 -1.24589 D62 2.90735 0.00000 0.00000 0.00023 0.00023 2.90758 D63 0.90276 0.00000 0.00000 0.00023 0.00023 0.90300 D64 2.89088 -0.00001 0.00000 0.00025 0.00025 2.89113 D65 0.76114 -0.00001 0.00000 0.00028 0.00028 0.76142 D66 -1.24345 -0.00001 0.00000 0.00029 0.00029 -1.24317 D67 2.94873 0.00000 0.00000 0.00085 0.00085 2.94959 D68 -1.25935 0.00000 0.00000 0.00085 0.00085 -1.25850 D69 0.89076 0.00000 0.00000 0.00084 0.00084 0.89160 D70 -1.25244 0.00000 0.00000 0.00075 0.00075 -1.25169 D71 0.82266 0.00000 0.00000 0.00075 0.00075 0.82341 D72 2.97277 0.00000 0.00000 0.00074 0.00074 2.97351 D73 0.90516 0.00001 0.00000 0.00072 0.00072 0.90588 D74 2.98026 0.00001 0.00000 0.00072 0.00072 2.98098 D75 -1.15282 0.00001 0.00000 0.00071 0.00071 -1.15211 D76 3.00181 0.00000 0.00000 0.00082 0.00082 3.00263 D77 -1.20946 0.00000 0.00000 0.00081 0.00081 -1.20865 D78 0.91437 -0.00001 0.00000 0.00091 0.00091 0.91528 D79 0.93779 0.00000 0.00000 0.00094 0.00094 0.93872 D80 3.00970 0.00000 0.00000 0.00092 0.00092 3.01062 D81 -1.14965 0.00000 0.00000 0.00102 0.00102 -1.14863 D82 -1.23530 0.00000 0.00000 0.00096 0.00096 -1.23434 D83 0.83661 0.00000 0.00000 0.00094 0.00094 0.83756 D84 2.96045 -0.00001 0.00000 0.00104 0.00104 2.96149 D85 -3.08256 -0.00005 0.00000 -0.00775 -0.00775 -3.09030 D86 -0.98107 -0.00004 0.00000 -0.00726 -0.00726 -0.98833 D87 1.13225 0.00003 0.00000 -0.00695 -0.00694 1.12531 D88 -0.05578 -0.00004 0.00000 -0.00107 -0.00107 -0.05685 D89 3.08326 -0.00001 0.00000 -0.00104 -0.00104 3.08221 D90 -2.98302 -0.00005 0.00000 -0.01676 -0.01676 -2.99977 D91 -1.77063 -0.00002 0.00000 0.01623 0.01623 -1.75440 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.017291 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-8.539127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017013 -1.696230 0.036053 2 6 0 -1.239814 -1.549320 1.356199 3 6 0 0.113955 -0.870896 1.055754 4 1 0 -0.076343 0.192751 0.883022 5 1 0 0.713444 -0.949705 1.966920 6 6 0 0.860018 -1.463331 -0.138602 7 1 0 1.158134 -2.497906 0.054078 8 6 0 -1.071840 -2.964338 1.950691 9 1 0 -0.684671 -2.842825 2.964406 10 1 0 -0.369525 -3.584667 1.398231 11 1 0 -2.031355 -3.481044 2.012847 12 6 0 -2.075927 -0.682929 2.298203 13 1 0 -1.495221 -0.549083 3.213666 14 1 0 -3.019403 -1.161930 2.560752 15 1 0 -2.261199 0.296609 1.856882 16 6 0 -1.356013 -2.096453 -1.293803 17 6 0 0.000551 -1.367640 -1.398362 18 1 0 -0.189828 -0.314216 -1.626653 19 1 0 0.520354 -1.791084 -2.261780 20 6 0 -1.198652 -3.631368 -1.303923 21 1 0 -0.916582 -3.920620 -2.318406 22 1 0 -0.425683 -3.989551 -0.627974 23 1 0 -2.142284 -4.122697 -1.060240 24 6 0 -2.291274 -1.668288 -2.426442 25 1 0 -1.759216 -1.822245 -3.367278 26 1 0 -3.202651 -2.266696 -2.446655 27 1 0 -2.567334 -0.618020 -2.338721 28 8 0 -3.197456 -1.471834 0.036963 29 1 0 -5.538906 -0.165087 0.469586 30 6 0 -5.001520 0.786886 0.354668 31 1 0 -4.702673 1.123169 1.360798 32 8 0 -2.721023 2.685003 -0.901734 33 6 0 -1.704459 3.046753 -0.129675 34 8 0 -1.395873 2.336530 0.887335 35 8 0 -1.060682 4.106579 -0.438639 36 11 0 0.354203 3.789243 1.400370 37 8 0 -3.916913 0.631004 -0.513823 38 1 0 -3.263858 1.652165 -0.620483 39 1 0 1.786191 -0.904498 -0.295699 40 1 0 -5.731109 1.518141 -0.033504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538962 0.000000 3 C 2.502396 1.543766 0.000000 4 H 2.837570 2.147643 1.094256 0.000000 5 H 3.426506 2.132542 1.093537 1.761762 0.000000 6 C 2.891722 2.578976 1.527768 2.159421 2.172215 7 H 3.274838 2.888856 2.177344 3.074202 2.500728 8 C 2.483402 1.543993 2.567006 3.478238 2.691885 9 H 3.415416 2.137211 2.858192 3.730543 2.556092 10 H 2.852357 2.214003 2.777696 3.823648 2.905039 11 H 2.663358 2.188443 3.511588 4.312232 3.734127 12 C 2.479430 1.528754 2.524795 2.601516 2.821614 13 H 3.418396 2.125062 2.711013 2.827619 2.567698 14 H 2.768459 2.183565 3.488216 3.648498 3.785740 15 H 2.710434 2.168263 2.765181 2.394323 3.227058 16 C 1.538057 2.708389 3.030381 3.408310 4.028647 17 C 2.497215 3.026404 2.506452 2.765040 3.465258 18 H 2.830752 3.394901 2.756352 2.562881 3.759456 19 H 3.424510 4.030684 3.466689 3.765824 4.315913 20 C 2.491989 3.378293 3.861504 4.546008 4.641750 21 H 3.420868 4.385233 4.663451 5.279675 5.463272 22 H 2.869248 3.248766 3.584991 4.460583 4.155930 23 H 2.665576 3.643611 4.488012 5.164056 5.233236 24 C 2.477879 3.927861 4.306581 4.395672 5.370877 25 H 3.415407 4.759779 4.896635 4.995730 5.943824 26 H 2.809806 4.339246 5.021453 5.187430 6.045652 27 H 2.665511 4.035104 4.333096 4.152351 5.423290 28 O 1.201582 2.361938 3.516319 3.637032 4.392322 29 H 3.864723 4.602649 5.726831 5.489861 6.476845 30 C 3.895467 4.539973 5.422900 4.988940 6.186754 31 H 4.112995 4.374199 5.221997 4.743087 5.830825 32 O 4.535447 5.022125 4.951088 4.048581 5.765054 33 C 4.756159 4.852588 4.478822 3.438262 5.119927 34 O 4.168171 3.917144 3.549018 2.517333 4.051427 35 O 5.900211 5.936558 5.328061 4.246617 5.873690 36 Na 6.129799 5.571633 4.679036 3.658930 4.786195 37 O 3.054178 3.926533 4.578992 4.110136 5.485703 38 H 3.632824 4.272415 4.537094 3.814533 5.411405 39 H 3.898879 3.507316 2.150332 2.462189 2.504451 40 H 4.912385 5.613584 6.407710 5.879885 7.185000 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 3.217179 2.964369 0.000000 9 H 3.730647 3.461923 1.091918 0.000000 10 H 2.893734 2.306846 1.087780 1.761406 0.000000 11 H 4.130367 3.869906 1.091567 1.768148 1.774872 12 C 3.894460 4.334673 2.516700 2.654161 3.484514 13 H 4.197701 4.563025 2.758226 2.445480 3.711841 14 H 4.735743 5.051738 2.722839 2.905051 3.773985 15 H 4.101383 4.769827 3.472341 3.683490 4.342016 16 C 2.578008 2.880778 3.370567 4.374942 3.230323 17 C 1.528017 2.174185 3.862075 4.656120 3.587910 18 H 2.153355 3.067630 4.538554 5.264652 4.458482 19 H 2.175012 2.503908 4.653656 5.465461 4.171871 20 C 3.208813 2.946751 3.324683 4.370882 2.826883 21 H 3.734451 3.457924 4.377644 5.396623 3.771675 22 H 2.876508 2.280061 2.849227 3.779849 2.067025 23 H 4.115271 3.843749 3.399022 4.467716 3.078349 24 C 3.899598 4.328933 4.725046 5.746473 4.689750 25 H 4.172955 4.546770 5.482486 6.502804 5.267585 26 H 4.741074 5.032252 4.935961 5.995976 4.954473 27 H 4.159546 4.810257 5.112805 6.051227 5.253207 28 O 4.061280 4.474850 3.226169 4.094341 3.783426 29 H 6.557558 7.103875 5.475780 6.079310 6.267250 30 C 6.297970 6.987242 5.662275 6.214558 6.454060 31 H 6.315198 7.012044 5.498967 5.868988 6.398539 32 O 5.533074 6.544004 6.539969 7.046323 7.080124 33 C 5.188207 6.242712 6.392289 6.730561 6.934860 34 O 4.536578 5.530736 5.416172 5.625456 6.031167 35 O 5.899407 6.984635 7.463704 7.747020 7.937698 36 Na 5.496710 6.479742 6.924399 6.892735 7.409341 37 O 5.229351 5.989048 5.205263 5.883278 5.831964 38 H 5.190845 6.101813 5.720837 6.301474 6.314806 39 H 1.093055 1.748070 4.178223 4.526649 3.834033 40 H 7.234859 7.974833 6.763020 7.312457 7.538906 11 12 13 14 15 11 H 0.000000 12 C 2.812980 0.000000 13 H 3.213378 1.092339 0.000000 14 H 2.579675 1.090194 1.767770 0.000000 15 H 3.787851 1.090223 1.772789 1.788196 0.000000 16 C 3.647892 3.926683 4.767705 4.300906 4.058685 17 C 4.497940 4.294786 4.917130 4.983676 4.299053 18 H 5.163911 4.370104 5.018754 5.124400 4.098622 19 H 5.257340 5.363034 5.965368 6.015192 5.390629 20 C 3.423003 4.736899 5.476955 4.934467 5.152543 21 H 4.493963 5.756718 6.504299 5.986519 6.084903 22 H 3.132204 4.713764 5.266776 4.989068 5.283446 23 H 3.141319 4.807863 5.608536 4.758892 5.296604 24 C 4.802179 4.831105 5.804923 5.065438 4.712599 25 H 5.636614 5.787575 6.708163 6.096361 5.659803 26 H 4.767990 5.127524 6.156683 5.131102 5.096793 27 H 5.236442 4.663343 5.655368 4.950257 4.305038 28 O 3.049726 2.644505 3.720284 2.548970 2.704824 29 H 5.067557 3.950219 4.901920 3.422655 3.589028 30 C 5.457716 3.807464 4.717289 3.548729 3.163286 31 H 5.362824 3.322728 4.064148 3.081390 2.624900 32 O 6.854966 4.690280 5.375726 5.184278 3.677748 33 C 6.878183 4.465772 4.914443 5.165317 3.437974 34 O 5.959427 3.401493 3.707890 4.204211 2.418695 35 O 8.032683 5.608958 5.933240 6.371037 4.607225 36 Na 7.676137 5.168361 5.052671 6.102608 4.387165 37 O 5.181537 3.608760 4.599062 3.670579 2.910920 38 H 5.899433 3.922063 4.761750 4.254309 2.996697 39 H 5.151856 4.657614 4.817636 5.596366 4.738948 40 H 6.547334 4.862297 5.723659 4.611539 4.135937 16 17 18 19 20 16 C 0.000000 17 C 1.543492 0.000000 18 H 2.155724 1.094560 0.000000 19 H 2.133304 1.093156 1.757522 0.000000 20 C 1.542993 2.563488 3.482151 2.694276 0.000000 21 H 2.137871 2.864493 3.743373 2.569614 1.091974 22 H 2.211936 2.765790 3.815898 2.897856 1.087512 23 H 2.185964 3.506624 4.317110 3.737614 1.091433 24 C 1.530003 2.529783 2.624738 2.819122 2.511485 25 H 2.130037 2.679566 2.786917 2.533681 2.800820 26 H 2.183603 3.488226 3.682619 3.757812 2.680331 27 H 2.178284 2.835532 2.500375 3.303910 3.467617 28 O 2.356269 3.506889 3.626779 4.382723 3.233694 29 H 4.933185 5.968329 5.747095 6.842432 5.830801 30 C 4.931615 5.721522 5.318876 6.631955 6.060833 31 H 5.349113 5.994783 5.599707 6.992565 6.479546 32 O 4.987915 4.906885 3.990961 5.691363 6.509678 33 C 5.284807 4.899336 3.978840 5.735882 6.799412 34 O 4.940677 4.571137 3.847224 5.534081 6.360528 35 O 6.268663 5.658123 4.659742 6.372279 7.787398 36 Na 6.695135 5.878045 5.128081 6.676751 8.049225 37 O 3.821728 4.485924 4.002874 5.348945 5.116739 38 H 4.259738 4.514497 3.785326 5.373088 5.713832 39 H 3.505768 2.149157 2.454489 2.500770 4.166728 40 H 5.813356 6.560678 6.049913 7.415995 6.976716 21 22 23 24 25 21 H 0.000000 22 H 1.761617 0.000000 23 H 1.768096 1.775190 0.000000 24 C 2.640918 3.478962 2.812976 0.000000 25 H 2.492657 3.738891 3.280434 1.091770 0.000000 26 H 2.824539 3.739970 2.547796 1.090462 1.768781 27 H 3.692230 4.345176 3.754724 1.089480 1.777960 28 O 4.092273 3.803126 3.056848 2.632133 3.712167 29 H 6.575926 6.478906 5.435080 4.603662 5.635047 30 C 6.781789 6.687169 5.855016 4.594332 5.583277 31 H 7.301427 6.956132 6.319504 5.286801 6.300326 32 O 6.992655 7.063513 6.834095 4.632554 5.226783 33 C 7.345446 7.168902 7.242836 5.277414 5.847411 34 O 7.046873 6.576985 6.787620 5.274602 5.960634 35 O 8.245617 8.123201 8.323295 6.230153 6.649498 36 Na 8.653680 8.076636 8.653661 7.171310 7.660666 37 O 5.742455 5.792344 5.103485 3.404050 4.337775 38 H 6.280810 6.315398 5.899182 3.902923 4.677644 39 H 4.526954 3.810557 5.135585 4.663599 4.779829 40 H 7.614497 7.670438 6.764090 5.264213 6.168319 26 27 28 29 30 26 H 0.000000 27 H 1.770144 0.000000 28 O 2.607718 2.601909 0.000000 29 H 4.287110 4.113634 2.716089 0.000000 30 C 4.517489 3.892733 2.908161 1.099201 0.000000 31 H 5.313940 4.612793 3.279064 1.775711 1.102131 32 O 5.209421 3.605345 4.288058 4.236037 3.222121 33 C 5.987129 4.365203 4.761769 5.037660 4.026438 34 O 5.964027 4.528700 4.297961 4.857708 3.960533 35 O 7.017036 5.310569 5.992553 6.255118 5.213435 36 Na 8.007822 6.476121 6.492464 7.157641 6.228275 37 O 3.555654 2.590691 2.289741 2.057114 1.398195 38 H 4.323901 2.931079 3.193120 3.109100 2.172348 39 H 5.600958 4.817592 5.026855 7.401989 7.025438 40 H 5.151834 4.459448 3.919734 1.767286 1.103499 31 32 33 34 35 31 H 0.000000 32 O 3.389000 0.000000 33 C 3.861473 1.326778 0.000000 34 O 3.554059 2.253492 1.278262 0.000000 35 O 5.040120 2.234293 1.277942 2.236880 0.000000 36 Na 5.716774 3.997004 2.670284 2.331598 2.341912 37 O 2.091375 2.408224 3.298237 3.350777 4.499259 38 H 2.505095 1.200220 2.148836 2.496245 3.303210 39 H 6.997197 5.793684 5.274902 4.693545 5.765068 40 H 1.777009 3.343054 4.308110 4.506880 5.355094 36 37 38 39 40 36 Na 0.000000 37 O 5.646330 0.000000 38 H 4.662758 1.216810 0.000000 39 H 5.192153 5.910223 5.669656 0.000000 40 H 6.651685 2.075819 2.539652 7.902387 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817565 0.2577529 0.2273255 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.5835796691 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127754 A.U. after 9 cycles Convg = 0.8880D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009961 0.000003876 -0.000001380 2 6 -0.000001132 0.000001372 -0.000000341 3 6 0.000000112 0.000001820 -0.000001953 4 1 -0.000000620 0.000000440 -0.000002391 5 1 0.000001747 0.000001151 -0.000002173 6 6 0.000000711 0.000000194 -0.000002155 7 1 0.000000654 0.000000716 -0.000002935 8 6 0.000002316 -0.000000316 -0.000001900 9 1 0.000003670 0.000000302 -0.000000971 10 1 0.000002132 0.000000191 -0.000001482 11 1 0.000002794 -0.000000138 0.000000212 12 6 0.000000464 -0.000003115 -0.000000936 13 1 0.000003890 0.000000704 -0.000000846 14 1 0.000001860 -0.000000602 0.000001532 15 1 0.000002488 0.000001652 0.000002867 16 6 -0.000000993 -0.000000266 0.000000001 17 6 -0.000002157 0.000001903 -0.000000983 18 1 -0.000001542 0.000000314 -0.000001942 19 1 -0.000002292 0.000000123 -0.000002045 20 6 0.000000284 0.000000407 -0.000000507 21 1 -0.000002261 0.000000372 -0.000001093 22 1 0.000000536 0.000000346 -0.000001838 23 1 -0.000000270 0.000000144 0.000001364 24 6 -0.000001535 -0.000001850 0.000000829 25 1 -0.000003470 -0.000001033 0.000000179 26 1 -0.000002657 -0.000000157 0.000002018 27 1 -0.000003336 0.000002451 0.000003047 28 8 0.000012553 -0.000001728 0.000000777 29 1 -0.000007625 0.000025352 0.000019593 30 6 -0.000002689 -0.000046196 -0.000017197 31 1 0.000005956 -0.000004161 0.000003955 32 8 0.000010849 -0.000004161 -0.000008071 33 6 -0.000001187 -0.000002805 0.000001237 34 8 0.000001578 -0.000001658 -0.000000535 35 8 -0.000001319 0.000001912 0.000001575 36 11 0.000002507 -0.000001057 -0.000001515 37 8 0.000021855 0.000002769 0.000004017 38 1 -0.000031052 0.000014953 0.000012560 39 1 -0.000000182 0.000000782 -0.000003367 40 1 -0.000002675 0.000004999 0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046196 RMS 0.000007203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028689 RMS 0.000003486 Search for a saddle point. Step number 13 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 Eigenvalues --- -0.02192 0.00051 0.00115 0.00134 0.00183 Eigenvalues --- 0.00217 0.00253 0.00291 0.00348 0.00425 Eigenvalues --- 0.00439 0.00549 0.00576 0.00623 0.00811 Eigenvalues --- 0.01097 0.01500 0.01534 0.01565 0.01939 Eigenvalues --- 0.02134 0.02396 0.03037 0.03347 0.03634 Eigenvalues --- 0.03802 0.03913 0.03971 0.04002 0.04251 Eigenvalues --- 0.04323 0.04447 0.04474 0.04553 0.04644 Eigenvalues --- 0.04690 0.04728 0.04913 0.05562 0.05828 Eigenvalues --- 0.06413 0.06643 0.07039 0.07163 0.07391 Eigenvalues --- 0.07452 0.08216 0.08357 0.08604 0.08618 Eigenvalues --- 0.09704 0.09953 0.10146 0.10461 0.11797 Eigenvalues --- 0.12003 0.12537 0.12643 0.13546 0.13999 Eigenvalues --- 0.14060 0.14324 0.14626 0.14950 0.15195 Eigenvalues --- 0.15347 0.15390 0.15678 0.16656 0.16900 Eigenvalues --- 0.17058 0.17471 0.18370 0.18508 0.21285 Eigenvalues --- 0.22682 0.23458 0.24689 0.26055 0.26114 Eigenvalues --- 0.26318 0.26690 0.26976 0.28540 0.30160 Eigenvalues --- 0.30281 0.30475 0.30798 0.31713 0.32824 Eigenvalues --- 0.32918 0.33072 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34722 0.34877 Eigenvalues --- 0.35522 0.35567 0.36787 0.39144 0.39820 Eigenvalues --- 0.40740 0.46791 0.63586 0.762481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 A69 1 0.68803 -0.65158 -0.20149 -0.11028 0.07653 R41 A64 R21 A67 A66 1 0.07523 -0.07227 -0.06239 0.05915 -0.04898 RFO step: Lambda0=6.462298231D-11 Lambda=-1.46555211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193085 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90822 0.00000 0.00000 -0.00005 -0.00005 2.90817 R2 2.90651 0.00000 0.00000 0.00000 0.00000 2.90650 R3 2.27066 -0.00001 0.00000 -0.00004 -0.00004 2.27062 R4 2.91730 0.00000 0.00000 0.00002 0.00002 2.91732 R5 2.91772 0.00000 0.00000 -0.00001 -0.00001 2.91772 R6 2.88893 0.00000 0.00000 -0.00002 -0.00002 2.88891 R7 2.06784 0.00000 0.00000 0.00001 0.00001 2.06785 R8 2.06649 0.00000 0.00000 0.00001 0.00001 2.06649 R9 2.88706 0.00000 0.00000 0.00001 0.00001 2.88707 R10 4.75707 0.00000 0.00000 -0.00566 -0.00566 4.75141 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88753 0.00000 0.00000 0.00001 0.00001 2.88754 R13 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06343 0.00000 0.00000 0.00000 0.00000 2.06342 R15 2.05561 0.00000 0.00000 -0.00001 -0.00001 2.05560 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R18 2.06017 0.00000 0.00000 0.00001 0.00001 2.06017 R19 2.06022 0.00000 0.00000 -0.00002 -0.00002 2.06021 R20 4.57067 0.00000 0.00000 0.00234 0.00234 4.57301 R21 5.50084 0.00000 0.00000 -0.00082 -0.00082 5.50002 R22 2.91678 0.00000 0.00000 0.00005 0.00005 2.91682 R23 2.91583 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.89129 0.00000 0.00000 -0.00001 -0.00001 2.89127 R25 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06841 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06067 0.00000 0.00000 0.00001 0.00001 2.06069 R32 2.05882 0.00000 0.00000 0.00001 0.00001 2.05883 R33 4.89570 0.00000 0.00000 -0.00233 -0.00234 4.89336 R34 5.13266 0.00001 0.00000 0.00718 0.00718 5.13984 R35 5.49563 -0.00001 0.00000 0.00117 0.00117 5.49680 R36 4.32698 0.00000 0.00000 0.00004 0.00004 4.32702 R37 2.07719 -0.00002 0.00000 -0.00010 -0.00010 2.07709 R38 2.08273 0.00000 0.00000 0.00004 0.00004 2.08277 R39 2.64221 0.00000 0.00000 -0.00003 -0.00003 2.64217 R40 2.08531 0.00001 0.00000 0.00002 0.00002 2.08533 R41 2.50725 0.00000 0.00000 0.00002 0.00002 2.50726 R42 2.26809 0.00000 0.00000 -0.00003 -0.00003 2.26805 R43 2.41557 0.00000 0.00000 -0.00001 -0.00001 2.41556 R44 2.41496 0.00000 0.00000 0.00000 0.00000 2.41496 R45 5.04611 0.00000 0.00000 0.00001 0.00001 5.04612 R46 4.40608 0.00000 0.00000 -0.00006 -0.00006 4.40602 R47 4.42557 0.00000 0.00000 0.00008 0.00008 4.42566 R48 2.29944 0.00000 0.00000 0.00004 0.00004 2.29948 A1 2.15256 0.00000 0.00000 -0.00006 -0.00006 2.15250 A2 2.06878 0.00000 0.00000 0.00005 0.00005 2.06882 A3 2.06173 0.00000 0.00000 0.00001 0.00001 2.06175 A4 1.89427 0.00000 0.00000 -0.00015 -0.00015 1.89413 A5 1.87313 0.00000 0.00000 0.00011 0.00011 1.87323 A6 1.88228 0.00000 0.00000 0.00002 0.00002 1.88230 A7 1.96306 0.00000 0.00000 0.00004 0.00004 1.96310 A8 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A9 1.91945 0.00000 0.00000 -0.00002 -0.00002 1.91944 A10 1.88114 0.00000 0.00000 -0.00003 -0.00003 1.88111 A11 1.86179 0.00000 0.00000 -0.00001 -0.00001 1.86179 A12 1.99321 0.00000 0.00000 -0.00005 -0.00005 1.99317 A13 1.87226 0.00000 0.00000 0.00003 0.00003 1.87229 A14 1.91607 0.00000 0.00000 0.00006 0.00006 1.91613 A15 1.93449 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.94139 0.00000 0.00000 0.00001 0.00001 1.94140 A17 1.92363 0.00000 0.00000 0.00004 0.00004 1.92367 A18 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A19 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A20 1.85247 0.00000 0.00000 -0.00001 -0.00001 1.85246 A21 1.90296 0.00000 0.00000 -0.00002 -0.00002 1.90294 A22 1.86925 0.00000 0.00000 -0.00001 -0.00001 1.86924 A23 1.97939 0.00000 0.00000 0.00002 0.00002 1.97942 A24 1.93919 0.00000 0.00000 0.00002 0.00002 1.93920 A25 1.88182 0.00000 0.00000 -0.00002 -0.00002 1.88181 A26 1.88756 0.00000 0.00000 -0.00002 -0.00002 1.88754 A27 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A28 1.87036 0.00000 0.00000 0.00001 0.00001 1.87037 A29 1.95272 0.00000 0.00000 0.00003 0.00003 1.95275 A30 1.93125 0.00000 0.00000 -0.00002 -0.00002 1.93124 A31 1.88818 0.00000 0.00000 0.00001 0.00001 1.88818 A32 1.89600 0.00000 0.00000 -0.00005 -0.00005 1.89595 A33 1.92323 0.00000 0.00000 0.00002 0.00002 1.92325 A34 1.88959 0.00000 0.00000 -0.00007 -0.00007 1.88952 A35 1.88426 0.00000 0.00000 0.00011 0.00011 1.88436 A36 1.88026 0.00000 0.00000 -0.00004 -0.00004 1.88022 A37 1.96020 0.00000 0.00000 -0.00002 -0.00002 1.96018 A38 1.93367 0.00000 0.00000 0.00002 0.00002 1.93369 A39 1.91332 0.00000 0.00000 0.00001 0.00001 1.91333 A40 1.99208 0.00000 0.00000 0.00002 0.00002 1.99210 A41 1.90716 0.00000 0.00000 0.00003 0.00003 1.90719 A42 1.93848 0.00000 0.00000 -0.00001 -0.00001 1.93847 A43 1.89199 0.00000 0.00000 -0.00001 -0.00001 1.89198 A44 1.86348 0.00000 0.00000 -0.00003 -0.00003 1.86344 A45 1.86583 0.00000 0.00000 0.00002 0.00002 1.86585 A46 1.87123 0.00000 0.00000 -0.00002 -0.00002 1.87121 A47 1.97800 0.00000 0.00000 0.00002 0.00002 1.97802 A48 1.93711 0.00000 0.00000 0.00004 0.00004 1.93714 A49 1.88242 0.00000 0.00000 -0.00001 -0.00001 1.88241 A50 1.88758 0.00000 0.00000 -0.00003 -0.00003 1.88755 A51 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A52 1.87610 0.00000 0.00000 0.00001 0.00001 1.87611 A53 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95091 A54 1.94449 0.00000 0.00000 -0.00003 -0.00003 1.94446 A55 1.89014 0.00000 0.00000 -0.00002 -0.00002 1.89012 A56 1.90584 0.00000 0.00000 0.00007 0.00007 1.90591 A57 1.89519 0.00000 0.00000 -0.00001 -0.00001 1.89518 A58 1.87693 -0.00001 0.00000 -0.00016 -0.00016 1.87677 A59 1.92583 0.00003 0.00000 0.00058 0.00058 1.92641 A60 1.86236 0.00000 0.00000 -0.00001 0.00000 1.86236 A61 1.97221 -0.00001 0.00000 -0.00015 -0.00015 1.97207 A62 1.87361 0.00000 0.00000 -0.00016 -0.00016 1.87345 A63 1.94793 0.00000 0.00000 -0.00012 -0.00012 1.94781 A64 2.03175 -0.00001 0.00000 -0.00010 -0.00010 2.03164 A65 2.09030 0.00000 0.00000 0.00002 0.00002 2.09032 A66 2.06168 0.00000 0.00000 -0.00002 -0.00002 2.06167 A67 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A68 0.99818 0.00000 0.00000 -0.00001 -0.00001 0.99817 A69 1.95758 0.00000 0.00000 -0.00007 -0.00007 1.95751 A70 2.97081 0.00001 0.00000 0.00023 0.00023 2.97104 A71 3.15153 0.00000 0.00000 -0.00005 -0.00005 3.15147 A72 3.13006 0.00000 0.00000 -0.00128 -0.00128 3.12878 D1 0.70083 0.00000 0.00000 0.00065 0.00065 0.70148 D2 -1.42493 0.00000 0.00000 0.00063 0.00063 -1.42431 D3 2.79093 0.00000 0.00000 0.00058 0.00058 2.79151 D4 -2.42434 0.00000 0.00000 0.00107 0.00107 -2.42327 D5 1.73309 0.00000 0.00000 0.00104 0.00104 1.73413 D6 -0.33423 0.00000 0.00000 0.00100 0.00100 -0.33324 D7 -0.70737 0.00000 0.00000 -0.00047 -0.00047 -0.70784 D8 1.41878 0.00000 0.00000 -0.00047 -0.00047 1.41831 D9 -2.79942 0.00000 0.00000 -0.00043 -0.00043 -2.79984 D10 2.41786 0.00000 0.00000 -0.00088 -0.00088 2.41698 D11 -1.73918 0.00000 0.00000 -0.00088 -0.00088 -1.74006 D12 0.32581 0.00000 0.00000 -0.00084 -0.00084 0.32497 D13 1.31605 0.00000 0.00000 -0.00036 -0.00036 1.31569 D14 -2.96119 0.00000 0.00000 -0.00035 -0.00035 -2.96154 D15 -0.81787 0.00000 0.00000 -0.00038 -0.00038 -0.81826 D16 -2.89735 0.00000 0.00000 -0.00030 -0.00030 -2.89765 D17 -0.89140 0.00000 0.00000 -0.00029 -0.00029 -0.89169 D18 1.25191 0.00000 0.00000 -0.00033 -0.00033 1.25159 D19 -0.74470 0.00000 0.00000 -0.00030 -0.00030 -0.74500 D20 1.26125 0.00000 0.00000 -0.00029 -0.00029 1.26096 D21 -2.87862 0.00000 0.00000 -0.00032 -0.00032 -2.87894 D22 -2.96667 0.00000 0.00000 -0.00007 -0.00007 -2.96674 D23 1.24265 0.00000 0.00000 -0.00005 -0.00005 1.24260 D24 -0.90874 0.00000 0.00000 -0.00009 -0.00009 -0.90883 D25 1.23435 0.00000 0.00000 0.00002 0.00002 1.23437 D26 -0.83951 0.00000 0.00000 0.00004 0.00004 -0.83948 D27 -2.99090 0.00000 0.00000 0.00000 0.00000 -2.99090 D28 -0.92355 0.00000 0.00000 0.00001 0.00001 -0.92354 D29 -2.99742 0.00000 0.00000 0.00002 0.00002 -2.99739 D30 1.13438 0.00000 0.00000 -0.00002 -0.00002 1.13437 D31 -3.09851 0.00000 0.00000 -0.00001 -0.00001 -3.09851 D32 1.11774 0.00000 0.00000 -0.00004 -0.00004 1.11770 D33 -1.03414 0.00000 0.00000 -0.00007 -0.00007 -1.03420 D34 -1.03043 0.00000 0.00000 -0.00017 -0.00017 -1.03061 D35 -3.09737 0.00000 0.00000 -0.00020 -0.00020 -3.09758 D36 1.03394 0.00000 0.00000 -0.00023 -0.00023 1.03370 D37 1.14727 0.00000 0.00000 -0.00013 -0.00013 1.14714 D38 -0.91967 0.00000 0.00000 -0.00017 -0.00017 -0.91983 D39 -3.07154 0.00000 0.00000 -0.00019 -0.00019 -3.07173 D40 -1.13430 0.00000 0.00000 0.00003 0.00003 -1.13428 D41 1.02139 0.00000 0.00000 0.00003 0.00003 1.02142 D42 3.11075 0.00000 0.00000 0.00003 0.00003 3.11078 D43 3.03418 0.00000 0.00000 0.00006 0.00006 3.03424 D44 -1.09331 0.00000 0.00000 0.00007 0.00007 -1.09325 D45 0.99605 0.00000 0.00000 0.00006 0.00006 0.99611 D46 0.96896 0.00000 0.00000 -0.00001 -0.00001 0.96894 D47 3.12465 0.00000 0.00000 -0.00001 -0.00001 3.12464 D48 -1.06918 0.00000 0.00000 -0.00001 -0.00001 -1.06919 D49 -1.03069 0.00000 0.00000 0.00018 0.00018 -1.03050 D50 1.09068 0.00000 0.00000 0.00020 0.00020 1.09087 D51 -3.13832 0.00000 0.00000 0.00023 0.00023 -3.13810 D52 1.12775 0.00000 0.00000 0.00021 0.00021 1.12795 D53 -3.03408 0.00000 0.00000 0.00022 0.00022 -3.03386 D54 -0.97989 0.00000 0.00000 0.00025 0.00025 -0.97965 D55 -3.12120 0.00000 0.00000 0.00017 0.00017 -3.12102 D56 -0.99984 0.00000 0.00000 0.00019 0.00019 -0.99965 D57 1.05435 0.00000 0.00000 0.00022 0.00022 1.05457 D58 0.83290 0.00000 0.00000 0.00000 0.00000 0.83290 D59 -1.29681 0.00000 0.00000 -0.00004 -0.00004 -1.29685 D60 2.98178 0.00000 0.00000 -0.00003 -0.00003 2.98175 D61 -1.24589 0.00000 0.00000 -0.00008 -0.00008 -1.24597 D62 2.90758 0.00000 0.00000 -0.00011 -0.00011 2.90747 D63 0.90300 0.00000 0.00000 -0.00011 -0.00011 0.90289 D64 2.89113 0.00000 0.00000 -0.00009 -0.00009 2.89105 D65 0.76142 0.00000 0.00000 -0.00012 -0.00012 0.76130 D66 -1.24317 0.00000 0.00000 -0.00012 -0.00012 -1.24328 D67 2.94959 0.00000 0.00000 -0.00071 -0.00071 2.94888 D68 -1.25850 0.00000 0.00000 -0.00073 -0.00073 -1.25923 D69 0.89160 0.00000 0.00000 -0.00068 -0.00068 0.89092 D70 -1.25169 0.00000 0.00000 -0.00074 -0.00074 -1.25242 D71 0.82341 0.00000 0.00000 -0.00075 -0.00075 0.82266 D72 2.97351 0.00000 0.00000 -0.00071 -0.00071 2.97280 D73 0.90588 0.00000 0.00000 -0.00072 -0.00072 0.90516 D74 2.98098 0.00000 0.00000 -0.00074 -0.00074 2.98024 D75 -1.15211 0.00000 0.00000 -0.00069 -0.00069 -1.15280 D76 3.00263 0.00000 0.00000 -0.00006 -0.00006 3.00258 D77 -1.20865 0.00000 0.00000 -0.00008 -0.00008 -1.20874 D78 0.91528 0.00000 0.00000 -0.00013 -0.00013 0.91515 D79 0.93872 0.00000 0.00000 0.00004 0.00004 0.93876 D80 3.01062 0.00000 0.00000 0.00002 0.00002 3.01064 D81 -1.14863 0.00000 0.00000 -0.00003 -0.00003 -1.14866 D82 -1.23434 0.00000 0.00000 0.00005 0.00005 -1.23429 D83 0.83756 0.00000 0.00000 0.00002 0.00002 0.83758 D84 2.96149 0.00000 0.00000 -0.00002 -0.00002 2.96147 D85 -3.09030 0.00001 0.00000 -0.00513 -0.00513 -3.09544 D86 -0.98833 0.00000 0.00000 -0.00503 -0.00503 -0.99336 D87 1.12531 -0.00001 0.00000 -0.00543 -0.00543 1.11988 D88 -0.05685 0.00000 0.00000 0.00059 0.00059 -0.05625 D89 3.08221 0.00000 0.00000 0.00053 0.00053 3.08274 D90 -2.99977 0.00001 0.00000 0.00097 0.00097 -2.99881 D91 -1.75440 0.00000 0.00000 -0.00147 -0.00147 -1.75587 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009879 0.001800 NO RMS Displacement 0.001932 0.001200 NO Predicted change in Energy=-7.321565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017517 -1.696685 0.036367 2 6 0 -1.240183 -1.549473 1.356372 3 6 0 0.112819 -0.869627 1.055639 4 1 0 -0.078673 0.193809 0.882904 5 1 0 0.712566 -0.947779 1.966698 6 6 0 0.859245 -1.461391 -0.138829 7 1 0 1.158448 -2.495650 0.053855 8 6 0 -1.070665 -2.964459 1.950493 9 1 0 -0.683323 -2.842785 2.964122 10 1 0 -0.367904 -3.583991 1.397717 11 1 0 -2.029656 -3.482118 2.012836 12 6 0 -2.076854 -0.684130 2.298828 13 1 0 -1.496072 -0.550046 3.214206 14 1 0 -3.019868 -1.164019 2.561428 15 1 0 -2.263036 0.295389 1.857869 16 6 0 -1.356475 -2.096636 -1.293550 17 6 0 -0.000530 -1.366670 -1.398460 18 1 0 -0.191860 -0.313466 -1.626940 19 1 0 0.519481 -1.789867 -2.261876 20 6 0 -1.197786 -3.631417 -1.303538 21 1 0 -0.916410 -3.920583 -2.318238 22 1 0 -0.423868 -3.988818 -0.628264 23 1 0 -2.140751 -4.123559 -1.058917 24 6 0 -2.292345 -1.669398 -2.426027 25 1 0 -1.760380 -1.823036 -3.366967 26 1 0 -3.203219 -2.268594 -2.445954 27 1 0 -2.569297 -0.619358 -2.338315 28 8 0 -3.197951 -1.472361 0.037315 29 1 0 -5.542643 -0.162043 0.465424 30 6 0 -5.001228 0.787966 0.353730 31 1 0 -4.702188 1.120105 1.361202 32 8 0 -2.718753 2.683773 -0.902694 33 6 0 -1.702850 3.045516 -0.129747 34 8 0 -1.395578 2.335686 0.887931 35 8 0 -1.058317 4.104910 -0.438612 36 11 0 0.355554 3.787015 1.401136 37 8 0 -3.916183 0.630793 -0.513952 38 1 0 -3.262586 1.651591 -0.621035 39 1 0 1.784823 -0.901635 -0.296150 40 1 0 -5.727435 1.523369 -0.032978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538938 0.000000 3 C 2.502253 1.543777 0.000000 4 H 2.837201 2.147629 1.094259 0.000000 5 H 3.426425 2.132549 1.093542 1.761787 0.000000 6 C 2.891680 2.578950 1.527773 2.159472 2.172225 7 H 3.274966 2.888811 2.177352 3.074245 2.500737 8 C 2.483476 1.543989 2.567045 3.478283 2.692058 9 H 3.415460 2.137197 2.858234 3.730680 2.556249 10 H 2.852441 2.214011 2.777749 3.823672 2.905301 11 H 2.663521 2.188453 3.511629 4.312252 3.734271 12 C 2.479419 1.528745 2.524796 2.601604 2.821468 13 H 3.418384 2.125061 2.711103 2.827952 2.567596 14 H 2.768461 2.183578 3.488237 3.648530 3.785700 15 H 2.710445 2.168235 2.765054 2.394226 3.226688 16 C 1.538055 2.708320 3.030357 3.408207 4.028650 17 C 2.497172 3.026425 2.506491 2.765108 3.465294 18 H 2.830708 3.395121 2.756515 2.563096 3.759598 19 H 3.424465 4.030623 3.466716 3.765953 4.315928 20 C 2.492086 3.378078 3.861462 4.545911 4.641746 21 H 3.420865 4.385173 4.663764 5.279900 5.463681 22 H 2.869725 3.248931 3.585096 4.460623 4.156107 23 H 2.665436 3.642878 4.487538 5.163575 5.232719 24 C 2.477833 3.927845 4.306558 4.395556 5.370871 25 H 3.415372 4.759766 4.896663 4.995720 5.943864 26 H 2.809784 4.339162 5.021392 5.187246 6.045612 27 H 2.665372 4.035141 4.333048 4.152193 5.423248 28 O 1.201560 2.361930 3.515888 3.636075 4.392021 29 H 3.868557 4.607593 5.730033 5.491438 6.480651 30 C 3.895735 4.540306 5.421603 4.986442 6.185622 31 H 4.110591 4.371744 5.218879 4.739587 5.827721 32 O 4.534532 5.020948 4.947678 4.044540 5.761556 33 C 4.755532 4.851447 4.475504 3.434479 5.116221 34 O 4.167972 3.916382 3.546466 2.514339 4.048352 35 O 5.899507 5.935242 5.324506 4.242973 5.869515 36 Na 6.129032 5.570143 4.675746 3.656261 4.781798 37 O 3.053676 3.925894 4.576870 4.107146 5.483688 38 H 3.632262 4.271658 4.534439 3.811071 5.408782 39 H 3.898776 3.507304 2.150338 2.462272 2.504465 40 H 4.912947 5.613206 6.404692 5.874954 7.181844 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.216991 2.964112 0.000000 9 H 3.730425 3.461542 1.091917 0.000000 10 H 2.893493 2.306556 1.087775 1.761391 0.000000 11 H 4.130223 3.869720 1.091568 1.768136 1.774871 12 C 3.894481 4.334591 2.516675 2.654117 3.484495 13 H 4.197727 4.562858 2.758139 2.445354 3.711767 14 H 4.735751 5.051682 2.722906 2.905144 3.774043 15 H 4.101429 4.769792 3.472310 3.683399 4.341988 16 C 2.578048 2.880894 3.370254 4.374659 3.229925 17 C 1.528023 2.174177 3.861813 4.655882 3.587490 18 H 2.153376 3.067627 4.538512 5.264679 4.458238 19 H 2.175008 2.503800 4.653201 5.465018 4.171205 20 C 3.208884 2.946918 3.324110 4.370302 2.826258 21 H 3.735022 3.458655 4.377217 5.396231 3.771270 22 H 2.876423 2.280035 2.849147 3.779675 2.066788 23 H 4.115054 3.843574 3.397814 4.466466 3.077201 24 C 3.899623 4.329028 4.724786 5.746259 4.689367 25 H 4.173020 4.546866 5.482147 6.502510 5.267084 26 H 4.741098 5.032369 4.935662 5.995707 4.954098 27 H 4.159526 4.810305 5.112657 6.051146 5.252915 28 O 4.061032 4.474998 3.226755 4.094828 3.784024 29 H 6.560304 7.107723 5.482476 6.086285 6.273502 30 C 6.296616 6.986678 5.663892 6.216173 6.455355 31 H 6.312191 7.009272 5.497170 5.867293 6.396551 32 O 5.528828 6.540191 6.539067 7.045430 7.078365 33 C 5.184267 6.239011 6.391154 6.729305 6.932935 34 O 4.533901 5.528159 5.415362 5.624450 6.029807 35 O 5.894966 6.980256 7.462168 7.745301 7.935237 36 Na 5.492811 6.475468 6.922304 6.890315 7.406426 37 O 5.227108 5.987398 5.205410 5.883377 5.831738 38 H 5.187742 6.099232 5.720593 6.301219 6.313942 39 H 1.093056 1.748066 4.178093 4.526497 3.833857 40 H 7.232174 7.973421 6.764633 7.313616 7.540331 11 12 13 14 15 11 H 0.000000 12 C 2.812962 0.000000 13 H 3.213261 1.092338 0.000000 14 H 2.579739 1.090196 1.767777 0.000000 15 H 3.787881 1.090214 1.772750 1.788201 0.000000 16 C 3.647591 3.926741 4.767734 4.300873 4.058950 17 C 4.497711 4.294987 4.917337 4.983792 4.299424 18 H 5.163896 4.370612 5.019326 5.124793 4.099313 19 H 5.256898 5.363173 5.965491 6.015226 5.391010 20 C 3.422373 4.736697 5.476663 4.934167 5.152578 21 H 4.493303 5.756609 6.504188 5.986178 6.085038 22 H 3.132205 4.713935 5.266815 4.989272 5.283732 23 H 3.139977 4.807099 5.607600 4.758006 5.296197 24 C 4.801923 4.831298 5.805103 5.065511 4.713068 25 H 5.636253 5.787788 6.708368 6.096432 5.660327 26 H 4.767673 5.127590 6.156718 5.131041 5.097141 27 H 5.236327 4.663667 5.655714 4.950470 4.305638 28 O 3.050692 2.644354 3.720174 2.549105 2.704334 29 H 5.075279 3.955457 4.907248 3.429516 3.592210 30 C 5.460448 3.808207 4.717915 3.551051 3.162715 31 H 5.361670 3.320661 4.062291 3.080254 2.622270 32 O 6.855172 4.690901 5.376003 5.186166 3.678691 33 C 6.878042 4.466331 4.914555 5.166928 3.439131 34 O 5.959388 3.402067 3.707979 4.205573 2.419933 35 O 8.032191 5.609447 5.933239 6.372561 4.608429 36 Na 7.674874 5.168520 5.052311 6.103482 4.388287 37 O 5.182632 3.608862 4.598965 3.671879 2.910486 38 H 5.900200 3.922646 4.762022 4.256130 2.997224 39 H 5.151753 4.657656 4.817726 5.596396 4.738969 40 H 6.550864 4.861802 5.722559 4.613449 4.133437 16 17 18 19 20 16 C 0.000000 17 C 1.543516 0.000000 18 H 2.155731 1.094555 0.000000 19 H 2.133302 1.093158 1.757530 0.000000 20 C 1.542996 2.563496 3.482137 2.694203 0.000000 21 H 2.137855 2.864838 3.743549 2.570002 1.091973 22 H 2.211948 2.765516 3.815678 2.897237 1.087511 23 H 2.185991 3.506604 4.317133 3.737655 1.091433 24 C 1.529997 2.529813 2.624715 2.819189 2.511486 25 H 2.130037 2.679620 2.786889 2.533791 2.800803 26 H 2.183591 3.488255 3.682607 3.757867 2.680329 27 H 2.178261 2.835554 2.500366 3.304011 3.467608 28 O 2.356258 3.506582 3.626205 4.382510 3.234203 29 H 4.935650 5.969941 5.747329 6.843780 5.834686 30 C 4.931398 5.720105 5.316599 6.630600 6.061655 31 H 5.346861 5.992109 5.597068 6.990026 6.477548 32 O 4.986069 4.903122 3.986622 5.687441 6.508121 33 C 5.283573 4.896418 3.975856 5.732858 6.798111 34 O 4.940229 4.569593 3.845974 5.532533 6.359873 35 O 6.267296 5.654946 4.656707 6.368841 7.785776 36 Na 6.694007 5.875798 5.126680 6.674290 8.047439 37 O 3.820830 4.483809 4.000118 5.346957 5.116597 38 H 4.258490 4.511684 3.781884 5.370291 5.713089 39 H 3.505794 2.149147 2.454429 2.500824 4.166834 40 H 5.813671 6.558529 6.046260 7.414141 6.978815 21 22 23 24 25 21 H 0.000000 22 H 1.761609 0.000000 23 H 1.768078 1.775191 0.000000 24 C 2.640578 3.478918 2.813339 0.000000 25 H 2.492352 3.738633 3.280882 1.091769 0.000000 26 H 2.823982 3.740048 2.548256 1.090470 1.768776 27 H 3.691954 4.345158 3.754989 1.089486 1.778008 28 O 4.092414 3.804088 3.057490 2.631919 3.711970 29 H 6.578558 6.483997 5.439678 4.604024 5.634858 30 C 6.782005 6.688363 5.856704 4.593880 5.582474 31 H 7.299241 6.954357 6.317748 5.285051 6.298563 32 O 6.990688 7.061535 6.833613 4.631680 5.225174 33 C 7.344012 7.167019 7.242289 5.277387 5.846854 34 O 7.046277 6.575897 6.787293 5.275150 5.960890 35 O 8.243887 8.120772 8.322509 6.230191 6.648963 36 Na 8.652092 8.074004 8.652201 7.171540 7.660591 37 O 5.741873 5.792248 5.104215 3.403491 4.336871 38 H 6.279662 6.314474 5.899374 3.902349 4.676515 39 H 4.527642 3.810422 5.135440 4.663597 4.779892 40 H 7.616100 7.672443 6.767913 5.265005 6.168584 26 27 28 29 30 26 H 0.000000 27 H 1.770148 0.000000 28 O 2.607804 2.601238 0.000000 29 H 4.287958 4.112283 2.719888 0.000000 30 C 4.518144 3.891267 2.908781 1.099146 0.000000 31 H 5.312685 4.611006 3.276627 1.775579 1.102152 32 O 5.209827 3.604721 4.287971 4.236127 3.222170 33 C 5.987962 4.365753 4.761769 5.038518 4.026112 34 O 5.965044 4.529742 4.298060 4.859559 3.959990 35 O 7.017947 5.311369 5.992536 6.255665 5.213106 36 Na 8.008456 6.477219 6.492183 7.159562 6.227878 37 O 3.556317 2.589455 2.289762 2.057459 1.398177 38 H 4.324546 2.930342 3.193223 3.109392 2.172301 39 H 5.600964 4.817518 5.026426 7.403968 7.023360 40 H 5.154910 4.458665 3.921432 1.767248 1.103511 31 32 33 34 35 31 H 0.000000 32 O 3.391799 0.000000 33 C 3.863440 1.326787 0.000000 34 O 3.554617 2.253508 1.278258 0.000000 35 O 5.042439 2.234290 1.277942 2.236876 0.000000 36 Na 5.717933 3.997016 2.670290 2.331565 2.341956 37 O 2.091275 2.408254 3.298082 3.350431 4.499174 38 H 2.506830 1.200203 2.148760 2.496134 3.303159 39 H 6.993966 5.788371 5.269872 4.690121 5.759274 40 H 1.776933 3.339927 4.303903 4.502546 5.350659 36 37 38 39 40 36 Na 0.000000 37 O 5.645975 0.000000 38 H 4.662634 1.216833 0.000000 39 H 5.187199 5.907388 5.665761 0.000000 40 H 6.647069 2.075732 2.537268 7.898349 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817648 0.2578562 0.2274131 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.6959407387 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127755 A.U. after 9 cycles Convg = 0.3459D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010155 -0.000000017 0.000000840 2 6 0.000002813 -0.000000796 -0.000000770 3 6 0.000001460 -0.000000157 -0.000000726 4 1 0.000004386 -0.000003946 -0.000001030 5 1 0.000002388 0.000000166 -0.000002599 6 6 -0.000000293 0.000001382 -0.000002913 7 1 -0.000000316 0.000000644 -0.000002548 8 6 0.000002359 0.000000594 0.000000515 9 1 0.000003841 -0.000000110 -0.000001076 10 1 0.000002281 0.000000204 -0.000001980 11 1 0.000002728 -0.000000270 0.000000243 12 6 0.000003810 0.000001872 0.000000466 13 1 0.000002675 -0.000000572 -0.000000044 14 1 0.000002584 -0.000000624 0.000000661 15 1 0.000000783 0.000000156 -0.000002031 16 6 0.000000146 0.000001567 0.000000066 17 6 -0.000000900 -0.000001147 -0.000003272 18 1 -0.000002048 0.000000635 -0.000000967 19 1 -0.000001685 0.000001580 -0.000002412 20 6 -0.000001514 0.000000351 -0.000000955 21 1 -0.000000366 0.000000470 -0.000000766 22 1 -0.000000297 0.000000535 -0.000000453 23 1 -0.000000514 0.000000109 -0.000000661 24 6 -0.000002707 0.000000762 0.000000782 25 1 -0.000002974 0.000000994 -0.000000011 26 1 -0.000001672 -0.000000516 0.000001110 27 1 -0.000001478 -0.000001841 -0.000000354 28 8 -0.000012600 -0.000002370 0.000005320 29 1 0.000007124 -0.000021259 -0.000013545 30 6 0.000011938 0.000034257 0.000028582 31 1 -0.000002989 0.000002716 0.000004893 32 8 -0.000001409 -0.000003044 -0.000001381 33 6 -0.000000191 0.000000865 -0.000003067 34 8 -0.000006613 0.000000596 0.000002381 35 8 0.000000359 0.000000336 0.000001336 36 11 -0.000001178 0.000001156 -0.000002879 37 8 -0.000011003 -0.000018432 -0.000019192 38 1 -0.000003992 0.000005290 0.000019045 39 1 -0.000000293 0.000000906 -0.000003540 40 1 -0.000004800 -0.000003042 0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034257 RMS 0.000006293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028883 RMS 0.000003420 Search for a saddle point. Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.02193 0.00066 0.00111 0.00160 0.00187 Eigenvalues --- 0.00220 0.00250 0.00293 0.00343 0.00422 Eigenvalues --- 0.00435 0.00549 0.00573 0.00623 0.00811 Eigenvalues --- 0.01093 0.01500 0.01531 0.01567 0.01940 Eigenvalues --- 0.02135 0.02395 0.03041 0.03352 0.03634 Eigenvalues --- 0.03803 0.03913 0.03971 0.04003 0.04251 Eigenvalues --- 0.04323 0.04447 0.04474 0.04553 0.04644 Eigenvalues --- 0.04690 0.04728 0.04913 0.05562 0.05828 Eigenvalues --- 0.06413 0.06643 0.07038 0.07163 0.07391 Eigenvalues --- 0.07448 0.08216 0.08359 0.08606 0.08619 Eigenvalues --- 0.09701 0.09952 0.10203 0.10461 0.11797 Eigenvalues --- 0.12003 0.12537 0.12643 0.13543 0.13998 Eigenvalues --- 0.14060 0.14325 0.14626 0.14952 0.15195 Eigenvalues --- 0.15354 0.15406 0.15680 0.16657 0.16900 Eigenvalues --- 0.17059 0.17471 0.18373 0.18509 0.21284 Eigenvalues --- 0.22680 0.23458 0.24681 0.26055 0.26114 Eigenvalues --- 0.26317 0.26690 0.26976 0.28539 0.30160 Eigenvalues --- 0.30280 0.30475 0.30799 0.31712 0.32824 Eigenvalues --- 0.32918 0.33072 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34722 0.34877 Eigenvalues --- 0.35522 0.35560 0.36782 0.39143 0.39815 Eigenvalues --- 0.40739 0.46790 0.63586 0.762461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 A69 1 0.68783 -0.65141 -0.20170 -0.11120 0.07683 R41 A64 R21 A67 A66 1 0.07523 -0.07223 -0.06296 0.05912 -0.04897 RFO step: Lambda0=1.972022459D-10 Lambda=-7.08713460D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090472 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90817 0.00000 0.00000 0.00002 0.00002 2.90819 R2 2.90650 0.00000 0.00000 0.00000 0.00000 2.90650 R3 2.27062 0.00001 0.00000 0.00002 0.00002 2.27064 R4 2.91732 0.00000 0.00000 -0.00001 -0.00001 2.91730 R5 2.91772 0.00000 0.00000 0.00001 0.00001 2.91772 R6 2.88891 0.00000 0.00000 0.00001 0.00001 2.88892 R7 2.06785 0.00000 0.00000 -0.00001 -0.00001 2.06784 R8 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.88707 0.00000 0.00000 0.00000 0.00000 2.88707 R10 4.75141 0.00000 0.00000 0.00323 0.00323 4.75464 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88754 0.00000 0.00000 0.00000 0.00000 2.88754 R13 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R15 2.05560 0.00000 0.00000 0.00001 0.00001 2.05560 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R18 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R19 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R20 4.57301 0.00000 0.00000 -0.00171 -0.00171 4.57130 R21 5.50002 0.00000 0.00000 0.00075 0.00075 5.50077 R22 2.91682 0.00000 0.00000 -0.00003 -0.00003 2.91680 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.89127 0.00000 0.00000 0.00001 0.00001 2.89128 R25 2.06841 0.00000 0.00000 0.00001 0.00001 2.06841 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06068 R32 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R33 4.89336 0.00000 0.00000 0.00111 0.00111 4.89447 R34 5.13984 -0.00001 0.00000 -0.00297 -0.00297 5.13688 R35 5.49680 0.00000 0.00000 -0.00061 -0.00061 5.49619 R36 4.32702 0.00000 0.00000 0.00009 0.00009 4.32711 R37 2.07709 0.00001 0.00000 0.00005 0.00005 2.07713 R38 2.08277 0.00000 0.00000 -0.00001 -0.00001 2.08275 R39 2.64217 0.00000 0.00000 0.00002 0.00002 2.64219 R40 2.08533 0.00000 0.00000 0.00000 0.00000 2.08533 R41 2.50726 0.00000 0.00000 0.00000 0.00000 2.50727 R42 2.26805 0.00000 0.00000 -0.00007 -0.00007 2.26799 R43 2.41556 0.00000 0.00000 0.00000 0.00000 2.41556 R44 2.41496 0.00000 0.00000 0.00000 0.00000 2.41496 R45 5.04612 0.00000 0.00000 -0.00002 -0.00002 5.04609 R46 4.40602 0.00000 0.00000 0.00004 0.00004 4.40606 R47 4.42566 0.00000 0.00000 -0.00007 -0.00007 4.42558 R48 2.29948 0.00000 0.00000 0.00009 0.00009 2.29957 A1 2.15250 0.00000 0.00000 0.00003 0.00003 2.15253 A2 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06880 A3 2.06175 0.00000 0.00000 -0.00001 -0.00001 2.06174 A4 1.89413 0.00000 0.00000 0.00008 0.00008 1.89421 A5 1.87323 0.00000 0.00000 -0.00006 -0.00006 1.87317 A6 1.88230 0.00000 0.00000 -0.00001 -0.00001 1.88229 A7 1.96310 0.00000 0.00000 -0.00003 -0.00003 1.96307 A8 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A9 1.91944 0.00000 0.00000 0.00001 0.00001 1.91944 A10 1.88111 0.00000 0.00000 0.00002 0.00002 1.88113 A11 1.86179 0.00000 0.00000 0.00001 0.00001 1.86179 A12 1.99317 0.00000 0.00000 0.00003 0.00003 1.99319 A13 1.87229 0.00000 0.00000 -0.00002 -0.00002 1.87227 A14 1.91613 0.00000 0.00000 -0.00004 -0.00004 1.91609 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.94140 0.00000 0.00000 0.00000 0.00000 1.94140 A17 1.92367 0.00000 0.00000 -0.00002 -0.00002 1.92365 A18 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A19 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A20 1.85246 0.00000 0.00000 0.00000 0.00000 1.85246 A21 1.90294 0.00000 0.00000 0.00001 0.00001 1.90295 A22 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 A23 1.97942 0.00000 0.00000 -0.00001 -0.00001 1.97940 A24 1.93920 0.00000 0.00000 -0.00001 -0.00001 1.93919 A25 1.88181 0.00000 0.00000 0.00001 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0.00005 1.94786 A64 2.03164 0.00001 0.00000 0.00003 0.00003 2.03168 A65 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A66 2.06167 0.00000 0.00000 0.00001 0.00001 2.06167 A67 2.13120 0.00000 0.00000 0.00001 0.00001 2.13120 A68 0.99817 0.00000 0.00000 0.00000 0.00000 0.99818 A69 1.95751 -0.00001 0.00000 -0.00001 -0.00001 1.95750 A70 2.97104 -0.00002 0.00000 -0.00017 -0.00017 2.97088 A71 3.15147 0.00000 0.00000 0.00003 0.00003 3.15150 A72 3.12878 0.00000 0.00000 0.00040 0.00040 3.12918 D1 0.70148 0.00000 0.00000 -0.00037 -0.00037 0.70111 D2 -1.42431 0.00000 0.00000 -0.00034 -0.00034 -1.42465 D3 2.79151 0.00000 0.00000 -0.00031 -0.00031 2.79120 D4 -2.42327 0.00000 0.00000 -0.00063 -0.00063 -2.42389 D5 1.73413 0.00000 0.00000 -0.00060 -0.00060 1.73353 D6 -0.33324 0.00000 0.00000 -0.00057 -0.00057 -0.33381 D7 -0.70784 0.00000 0.00000 0.00026 0.00026 -0.70757 D8 1.41831 0.00000 0.00000 0.00026 0.00026 1.41857 D9 -2.79984 0.00000 0.00000 0.00023 0.00023 -2.79961 D10 2.41698 0.00000 0.00000 0.00052 0.00052 2.41749 D11 -1.74006 0.00000 0.00000 0.00052 0.00052 -1.73955 D12 0.32497 0.00000 0.00000 0.00049 0.00049 0.32546 D13 1.31569 0.00000 0.00000 0.00020 0.00020 1.31588 D14 -2.96154 0.00000 0.00000 0.00019 0.00019 -2.96135 D15 -0.81826 0.00000 0.00000 0.00021 0.00021 -0.81804 D16 -2.89765 0.00000 0.00000 0.00015 0.00015 -2.89750 D17 -0.89169 0.00000 0.00000 0.00015 0.00015 -0.89154 D18 1.25159 0.00000 0.00000 0.00017 0.00017 1.25176 D19 -0.74500 0.00000 0.00000 0.00015 0.00015 -0.74485 D20 1.26096 0.00000 0.00000 0.00014 0.00014 1.26111 D21 -2.87894 0.00000 0.00000 0.00017 0.00017 -2.87878 D22 -2.96674 0.00000 0.00000 0.00002 0.00002 -2.96672 D23 1.24260 0.00000 0.00000 0.00001 0.00001 1.24261 D24 -0.90883 0.00000 0.00000 0.00003 0.00003 -0.90880 D25 1.23437 0.00000 0.00000 -0.00003 -0.00003 1.23435 D26 -0.83948 0.00000 0.00000 -0.00003 -0.00003 -0.83951 D27 -2.99090 0.00000 0.00000 -0.00001 -0.00001 -2.99091 D28 -0.92354 0.00000 0.00000 -0.00002 -0.00002 -0.92357 D29 -2.99739 0.00000 0.00000 -0.00003 -0.00003 -2.99742 D30 1.13437 0.00000 0.00000 -0.00001 -0.00001 1.13436 D31 -3.09851 0.00000 0.00000 -0.00003 -0.00003 -3.09855 D32 1.11770 0.00000 0.00000 -0.00002 -0.00002 1.11768 D33 -1.03420 0.00000 0.00000 -0.00001 -0.00001 -1.03421 D34 -1.03061 0.00000 0.00000 0.00007 0.00007 -1.03054 D35 -3.09758 0.00000 0.00000 0.00009 0.00009 -3.09749 D36 1.03370 0.00000 0.00000 0.00009 0.00009 1.03380 D37 1.14714 0.00000 0.00000 0.00004 0.00004 1.14718 D38 -0.91983 0.00000 0.00000 0.00006 0.00006 -0.91978 D39 -3.07173 0.00000 0.00000 0.00006 0.00006 -3.07167 D40 -1.13428 0.00000 0.00000 -0.00001 -0.00001 -1.13428 D41 1.02142 0.00000 0.00000 -0.00002 -0.00002 1.02141 D42 3.11078 0.00000 0.00000 -0.00001 -0.00001 3.11077 D43 3.03424 0.00000 0.00000 -0.00003 -0.00003 3.03421 D44 -1.09325 0.00000 0.00000 -0.00003 -0.00003 -1.09328 D45 0.99611 0.00000 0.00000 -0.00003 -0.00003 0.99608 D46 0.96894 0.00000 0.00000 0.00002 0.00002 0.96896 D47 3.12464 0.00000 0.00000 0.00001 0.00001 3.12465 D48 -1.06919 0.00000 0.00000 0.00002 0.00002 -1.06917 D49 -1.03050 0.00000 0.00000 -0.00011 -0.00011 -1.03061 D50 1.09087 0.00000 0.00000 -0.00011 -0.00011 1.09076 D51 -3.13810 0.00000 0.00000 -0.00013 -0.00013 -3.13822 D52 1.12795 0.00000 0.00000 -0.00012 -0.00012 1.12783 D53 -3.03386 0.00000 0.00000 -0.00013 -0.00013 -3.03399 D54 -0.97965 0.00000 0.00000 -0.00014 -0.00014 -0.97979 D55 -3.12102 0.00000 0.00000 -0.00010 -0.00010 -3.12112 D56 -0.99965 0.00000 0.00000 -0.00011 -0.00011 -0.99975 D57 1.05457 0.00000 0.00000 -0.00012 -0.00012 1.05444 D58 0.83290 0.00000 0.00000 0.00000 0.00000 0.83290 D59 -1.29685 0.00000 0.00000 0.00002 0.00002 -1.29683 D60 2.98175 0.00000 0.00000 0.00002 0.00002 2.98177 D61 -1.24597 0.00000 0.00000 0.00005 0.00005 -1.24592 D62 2.90747 0.00000 0.00000 0.00007 0.00007 2.90753 D63 0.90289 0.00000 0.00000 0.00006 0.00006 0.90295 D64 2.89105 0.00000 0.00000 0.00005 0.00005 2.89110 D65 0.76130 0.00000 0.00000 0.00007 0.00007 0.76137 D66 -1.24328 0.00000 0.00000 0.00006 0.00006 -1.24322 D67 2.94888 0.00000 0.00000 0.00038 0.00038 2.94926 D68 -1.25923 0.00000 0.00000 0.00039 0.00039 -1.25884 D69 0.89092 0.00000 0.00000 0.00037 0.00037 0.89129 D70 -1.25242 0.00000 0.00000 0.00040 0.00040 -1.25202 D71 0.82266 0.00000 0.00000 0.00041 0.00041 0.82307 D72 2.97280 0.00000 0.00000 0.00039 0.00039 2.97319 D73 0.90516 0.00000 0.00000 0.00040 0.00040 0.90556 D74 2.98024 0.00000 0.00000 0.00041 0.00041 2.98065 D75 -1.15280 0.00000 0.00000 0.00038 0.00038 -1.15242 D76 3.00258 0.00000 0.00000 0.00004 0.00004 3.00261 D77 -1.20874 0.00000 0.00000 0.00005 0.00005 -1.20868 D78 0.91515 0.00000 0.00000 0.00007 0.00007 0.91522 D79 0.93876 0.00000 0.00000 -0.00002 -0.00002 0.93874 D80 3.01064 0.00000 0.00000 -0.00001 -0.00001 3.01063 D81 -1.14866 0.00000 0.00000 0.00001 0.00001 -1.14865 D82 -1.23429 0.00000 0.00000 -0.00003 -0.00003 -1.23432 D83 0.83758 0.00000 0.00000 -0.00001 -0.00001 0.83757 D84 2.96147 0.00000 0.00000 0.00000 0.00000 2.96147 D85 -3.09544 -0.00001 0.00000 0.00201 0.00201 -3.09343 D86 -0.99336 0.00000 0.00000 0.00199 0.00199 -0.99137 D87 1.11988 0.00001 0.00000 0.00217 0.00217 1.12205 D88 -0.05625 0.00000 0.00000 -0.00034 -0.00034 -0.05659 D89 3.08274 0.00000 0.00000 -0.00031 -0.00031 3.08243 D90 -2.99881 0.00000 0.00000 0.00128 0.00128 -2.99752 D91 -1.75587 -0.00001 0.00000 -0.00131 -0.00131 -1.75718 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004313 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-3.533712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017240 -1.696404 0.036223 2 6 0 -1.239967 -1.549329 1.356290 3 6 0 0.113437 -0.870236 1.055694 4 1 0 -0.077421 0.193308 0.882952 5 1 0 0.713056 -0.948723 1.966806 6 6 0 0.859662 -1.462359 -0.138718 7 1 0 1.158288 -2.496785 0.053964 8 6 0 -1.071244 -2.964330 1.950612 9 1 0 -0.683967 -2.842733 2.964276 10 1 0 -0.368729 -3.584282 1.397989 11 1 0 -2.030508 -3.481489 2.012882 12 6 0 -2.076343 -0.683440 2.298514 13 1 0 -1.495604 -0.549503 3.213942 14 1 0 -3.019606 -1.162859 2.561072 15 1 0 -2.262030 0.296104 1.857386 16 6 0 -1.356227 -2.096491 -1.293667 17 6 0 0.000037 -1.367125 -1.398409 18 1 0 -0.190797 -0.313806 -1.626787 19 1 0 0.519932 -1.790449 -2.261832 20 6 0 -1.198226 -3.631342 -1.303721 21 1 0 -0.916479 -3.920551 -2.318306 22 1 0 -0.424807 -3.989148 -0.628088 23 1 0 -2.141540 -4.123060 -1.059594 24 6 0 -2.291799 -1.668779 -2.426216 25 1 0 -1.759800 -1.822584 -3.367110 26 1 0 -3.202931 -2.267570 -2.446274 27 1 0 -2.568293 -0.618622 -2.338491 28 8 0 -3.197691 -1.472107 0.037169 29 1 0 -5.541227 -0.163545 0.466998 30 6 0 -5.001481 0.787309 0.354184 31 1 0 -4.702452 1.120924 1.361163 32 8 0 -2.719844 2.684260 -0.902323 33 6 0 -1.703660 3.045984 -0.129736 34 8 0 -1.396045 2.336134 0.887823 35 8 0 -1.059239 4.105387 -0.438798 36 11 0 0.354967 3.787762 1.400691 37 8 0 -3.916688 0.630872 -0.513961 38 1 0 -3.263373 1.651941 -0.620734 39 1 0 1.785555 -0.903094 -0.295929 40 1 0 -5.729127 1.521086 -0.032907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538948 0.000000 3 C 2.502331 1.543771 0.000000 4 H 2.837403 2.147637 1.094254 0.000000 5 H 3.426470 2.132547 1.093539 1.761769 0.000000 6 C 2.891703 2.578964 1.527771 2.159437 2.172221 7 H 3.274889 2.888832 2.177347 3.074215 2.500738 8 C 2.483431 1.543992 2.567017 3.478255 2.691962 9 H 3.415433 2.137205 2.858196 3.730597 2.556149 10 H 2.852381 2.214007 2.777714 3.823651 2.905165 11 H 2.663435 2.188449 3.511602 4.312241 3.734190 12 C 2.479425 1.528749 2.524803 2.601574 2.821551 13 H 3.418389 2.125058 2.711073 2.827813 2.567666 14 H 2.768442 2.183569 3.488230 3.648524 3.785733 15 H 2.710470 2.168256 2.765123 2.394286 3.226873 16 C 1.538056 2.708353 3.030365 3.408254 4.028646 17 C 2.497199 3.026414 2.506468 2.765061 3.465275 18 H 2.830737 3.395000 2.756425 2.562968 3.759518 19 H 3.424491 4.030657 3.466700 3.765872 4.315921 20 C 2.492031 3.378192 3.861477 4.545953 4.641744 21 H 3.420864 4.385202 4.663586 5.279764 5.463454 22 H 2.869465 3.248840 3.585031 4.460590 4.156007 23 H 2.665506 3.643270 4.487786 5.163826 5.232994 24 C 2.477852 3.927845 4.306568 4.395614 5.370872 25 H 3.415387 4.759769 4.896650 4.995723 5.943846 26 H 2.809784 4.339193 5.021416 5.187338 6.045625 27 H 2.665434 4.035105 4.333068 4.152272 5.423265 28 O 1.201572 2.361933 3.516136 3.636625 4.392195 29 H 3.867003 4.605657 5.728979 5.491223 6.479351 30 C 3.895591 4.540163 5.422357 4.987865 6.186299 31 H 4.111346 4.372537 5.220232 4.741315 5.829063 32 O 4.534836 5.021419 4.949319 4.046535 5.763269 33 C 4.755641 4.851823 4.477037 3.436269 5.117977 34 O 4.168029 3.916713 3.547890 2.516047 4.050037 35 O 5.899507 5.935555 5.325927 4.244449 5.871285 36 Na 6.129046 5.570486 4.676997 3.657200 4.783618 37 O 3.053984 3.926315 4.578105 4.108867 5.484875 38 H 3.632610 4.272110 4.535927 3.813000 5.410250 39 H 3.898835 3.507311 2.150336 2.462222 2.504457 40 H 4.912752 5.613366 6.406171 5.877378 7.183351 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.217082 2.964234 0.000000 9 H 3.730523 3.461719 1.091918 0.000000 10 H 2.893609 2.306693 1.087778 1.761399 0.000000 11 H 4.130297 3.869809 1.091567 1.768144 1.774872 12 C 3.894476 4.334635 2.516688 2.654147 3.484505 13 H 4.197728 4.562950 2.758165 2.445402 3.711795 14 H 4.735746 5.051707 2.722880 2.905127 3.774017 15 H 4.101413 4.769815 3.472332 3.683447 4.342008 16 C 2.578022 2.880821 3.370416 4.374802 3.230122 17 C 1.528020 2.174181 3.861949 4.655997 3.587703 18 H 2.153366 3.067630 4.538529 5.264651 4.458356 19 H 2.175011 2.503861 4.653442 5.465243 4.171552 20 C 3.208835 2.946809 3.324411 4.370602 2.826573 21 H 3.734701 3.458242 4.377439 5.396428 3.771466 22 H 2.876458 2.280029 2.849180 3.779751 2.066894 23 H 4.115161 3.843649 3.398459 4.467134 3.077800 24 C 3.899610 4.328970 4.724915 5.746363 4.689551 25 H 4.172991 4.546816 5.482322 6.502659 5.267336 26 H 4.741080 5.032292 4.935805 5.995835 4.954269 27 H 4.159540 4.810275 5.112720 6.051173 5.253047 28 O 4.061176 4.474908 3.226417 4.094554 3.783667 29 H 6.559359 7.106202 5.479622 6.083373 6.270799 30 C 6.297377 6.987000 5.663050 6.215361 6.454667 31 H 6.313486 7.010340 5.497492 5.867603 6.396990 32 O 5.530859 6.541989 6.539395 7.045782 7.079110 33 C 5.186121 6.240736 6.391531 6.729760 6.933715 34 O 4.535477 5.529652 5.415712 5.624889 6.030504 35 O 5.896781 6.982042 7.462595 7.745845 7.936095 36 Na 5.494385 6.477231 6.922949 6.891128 7.407481 37 O 5.228378 5.988335 5.205396 5.883413 5.831902 38 H 5.189472 6.100675 5.720770 6.301406 6.314447 39 H 1.093056 1.748068 4.178151 4.526553 3.833936 40 H 7.233553 7.974166 6.763814 7.312979 7.539636 11 12 13 14 15 11 H 0.000000 12 C 2.812964 0.000000 13 H 3.213287 1.092339 0.000000 14 H 2.579704 1.090195 1.767775 0.000000 15 H 3.787874 1.090220 1.772767 1.788202 0.000000 16 C 3.647758 3.926709 4.767718 4.300873 4.058833 17 C 4.497839 4.294883 4.917239 4.983720 4.299242 18 H 5.163907 4.370343 5.019037 5.124569 4.098958 19 H 5.257142 5.363102 5.965437 6.015198 5.390823 20 C 3.422719 4.736804 5.476810 4.934314 5.152583 21 H 4.493665 5.756666 6.504239 5.986346 6.084989 22 H 3.132206 4.713839 5.266780 4.989152 5.283594 23 H 3.140708 4.807507 5.608088 4.758467 5.296442 24 C 4.802060 4.831189 5.805005 5.065441 4.712844 25 H 5.636449 5.787672 6.708262 6.096367 5.660074 26 H 4.767834 5.127542 6.156684 5.131033 5.096981 27 H 5.236379 4.663479 5.655524 4.950312 4.305335 28 O 3.050143 2.644447 3.720240 2.549006 2.704667 29 H 5.071850 3.953501 4.905276 3.426710 3.591322 30 C 5.458992 3.807881 4.717674 3.549836 3.163146 31 H 5.361551 3.321266 4.062879 3.080164 2.623400 32 O 6.854930 4.690507 5.375837 5.185102 3.678163 33 C 6.877902 4.465858 4.914366 5.165899 3.438353 34 O 5.959281 3.401570 3.707781 4.204600 2.419029 35 O 8.032109 5.608943 5.933036 6.371552 4.607581 36 Na 7.675107 5.168074 5.052163 6.102693 4.387358 37 O 5.182096 3.608919 4.599151 3.671246 2.910884 38 H 5.899830 3.922378 4.761943 4.255162 2.997008 39 H 5.151802 4.657643 4.817699 5.596383 4.738965 40 H 6.549106 4.861923 5.722943 4.612352 4.134556 16 17 18 19 20 16 C 0.000000 17 C 1.543502 0.000000 18 H 2.155728 1.094558 0.000000 19 H 2.133302 1.093157 1.757525 0.000000 20 C 1.542995 2.563489 3.482144 2.694240 0.000000 21 H 2.137863 2.864646 3.743451 2.569786 1.091974 22 H 2.211943 2.765663 3.815796 2.897573 1.087512 23 H 2.185975 3.506611 4.317119 3.737630 1.091433 24 C 1.529999 2.529801 2.624737 2.819158 2.511483 25 H 2.130038 2.679599 2.786917 2.533742 2.800811 26 H 2.183595 3.488241 3.682622 3.757841 2.680325 27 H 2.178270 2.835548 2.500384 3.303966 3.467609 28 O 2.356262 3.506761 3.626544 4.382633 3.233905 29 H 4.934617 5.969419 5.747487 6.843317 5.832900 30 C 4.931490 5.720870 5.317836 6.631318 6.061178 31 H 5.347626 5.993249 5.598332 6.991100 6.478058 32 O 4.986801 4.904853 3.988649 5.689238 6.508707 33 C 5.283985 4.897719 3.977198 5.734220 6.798557 34 O 4.940511 4.570562 3.846825 5.533533 6.360249 35 O 6.267559 5.656086 4.657765 6.370096 7.786166 36 Na 6.694190 5.876546 5.127020 6.675157 8.047940 37 O 3.821310 4.484972 4.001632 5.348032 5.116661 38 H 4.259200 4.513246 3.783784 5.371839 5.713526 39 H 3.505777 2.149154 2.454468 2.500795 4.166765 40 H 5.813659 6.559702 6.048171 7.415195 6.977933 21 22 23 24 25 21 H 0.000000 22 H 1.761614 0.000000 23 H 1.768089 1.775190 0.000000 24 C 2.640763 3.478941 2.813135 0.000000 25 H 2.492518 3.738776 3.280632 1.091770 0.000000 26 H 2.824285 3.740000 2.547994 1.090466 1.768779 27 H 3.692104 4.345165 3.754834 1.089484 1.777988 28 O 4.092318 3.803544 3.057105 2.632031 3.712073 29 H 6.577333 6.481683 5.437473 4.603825 5.634890 30 C 6.781843 6.687702 5.855746 4.594058 5.582837 31 H 7.299901 6.954726 6.318046 5.285634 6.299207 32 O 6.991471 7.062350 6.833650 4.631892 5.225754 33 C 7.344529 7.167769 7.242345 5.277188 5.846939 34 O 7.046656 6.576510 6.787443 5.274899 5.960848 35 O 8.244308 8.121566 8.322505 6.229769 6.648807 36 Na 8.652491 8.074919 8.652551 7.171082 7.660296 37 O 5.742157 5.792309 5.103796 3.403730 4.337289 38 H 6.280313 6.315014 5.899300 3.902679 4.677140 39 H 4.527256 3.810481 5.135508 4.663605 4.779870 40 H 7.615514 7.671554 6.766185 5.264826 6.168679 26 27 28 29 30 26 H 0.000000 27 H 1.770145 0.000000 28 O 2.607734 2.601604 0.000000 29 H 4.287389 4.112931 2.718318 0.000000 30 C 4.517703 3.891985 2.908457 1.099171 0.000000 31 H 5.312912 4.611734 3.277358 1.775650 1.102145 32 O 5.209393 3.604799 4.287934 4.236182 3.222282 33 C 5.987322 4.365264 4.761632 5.038262 4.026340 34 O 5.964489 4.529222 4.297935 4.858809 3.960151 35 O 7.017119 5.310587 5.992325 6.255594 5.213419 36 Na 8.007797 6.476353 6.492056 7.158890 6.228115 37 O 3.555876 2.590041 2.289808 2.057306 1.398186 38 H 4.324213 2.930748 3.193247 3.109303 2.172343 39 H 5.600962 4.817570 5.026676 7.403427 7.024526 40 H 5.153632 4.459253 3.920751 1.767256 1.103511 31 32 33 34 35 31 H 0.000000 32 O 3.390889 0.000000 33 C 3.862822 1.326788 0.000000 34 O 3.554309 2.253500 1.278257 0.000000 35 O 5.041813 2.234293 1.277941 2.236877 0.000000 36 Na 5.717611 3.997005 2.670278 2.331587 2.341918 37 O 2.091331 2.408249 3.298164 3.350605 4.499213 38 H 2.506161 1.200166 2.148753 2.496153 3.303136 39 H 6.995487 5.790979 5.272329 4.692168 5.761783 40 H 1.776970 3.341353 4.305702 4.504181 5.352683 36 37 38 39 40 36 Na 0.000000 37 O 5.646138 0.000000 38 H 4.662646 1.216882 0.000000 39 H 5.189338 5.908990 5.667925 0.000000 40 H 6.649001 2.075772 2.538229 7.900397 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817396 0.2578240 0.2273826 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.6496021481 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 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. 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127759 A.U. after 8 cycles Convg = 0.6565D-08 -V/T = 2.0041 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000203 0.000000089 0.000000238 2 6 0.000001409 0.000000231 -0.000000516 3 6 0.000001059 0.000000370 -0.000001671 4 1 0.000000511 0.000000425 -0.000001413 5 1 0.000001968 0.000000467 -0.000002370 6 6 0.000000033 0.000000736 -0.000002541 7 1 0.000000380 0.000000728 -0.000002863 8 6 0.000002339 0.000000031 -0.000000638 9 1 0.000003522 0.000000077 -0.000001105 10 1 0.000002044 0.000000230 -0.000001522 11 1 0.000002673 -0.000000213 0.000000267 12 6 0.000002113 -0.000000340 0.000000311 13 1 0.000003077 -0.000000139 -0.000000151 14 1 0.000002595 -0.000000564 0.000001339 15 1 0.000001376 -0.000000467 0.000000387 16 6 -0.000000943 0.000000251 -0.000000362 17 6 -0.000001347 0.000000466 -0.000001699 18 1 -0.000001820 0.000000501 -0.000001413 19 1 -0.000002041 0.000000741 -0.000002204 20 6 -0.000000743 0.000000189 -0.000000613 21 1 -0.000001513 0.000000365 -0.000000929 22 1 0.000000151 0.000000405 -0.000001399 23 1 -0.000000264 -0.000000038 0.000000275 24 6 -0.000002172 -0.000000042 0.000000643 25 1 -0.000003115 0.000000277 0.000000067 26 1 -0.000002075 -0.000000327 0.000001412 27 1 -0.000002345 -0.000000143 0.000000824 28 8 -0.000000449 0.000000199 0.000002064 29 1 0.000000308 -0.000000897 0.000003919 30 6 0.000001267 -0.000003638 0.000003883 31 1 0.000000823 -0.000000794 0.000002901 32 8 -0.000001415 -0.000000936 0.000000674 33 6 -0.000001234 0.000000043 0.000000200 34 8 -0.000000047 -0.000000315 -0.000000040 35 8 -0.000001656 0.000000274 -0.000000176 36 11 0.000000270 0.000000435 -0.000001432 37 8 -0.000000383 -0.000000340 0.000002314 38 1 -0.000002761 0.000000724 0.000003030 39 1 -0.000000303 0.000000898 -0.000003405 40 1 -0.000001496 0.000000040 0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001445 RMS 0.000000182 Search for a saddle point. Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- -0.02194 0.00066 0.00105 0.00162 0.00188 Eigenvalues --- 0.00221 0.00253 0.00292 0.00346 0.00423 Eigenvalues --- 0.00434 0.00548 0.00573 0.00623 0.00811 Eigenvalues --- 0.01092 0.01501 0.01530 0.01567 0.01939 Eigenvalues --- 0.02133 0.02393 0.03044 0.03355 0.03634 Eigenvalues --- 0.03803 0.03914 0.03972 0.04003 0.04251 Eigenvalues --- 0.04324 0.04447 0.04474 0.04553 0.04643 Eigenvalues --- 0.04690 0.04728 0.04913 0.05562 0.05828 Eigenvalues --- 0.06413 0.06643 0.07038 0.07164 0.07391 Eigenvalues --- 0.07444 0.08216 0.08361 0.08607 0.08621 Eigenvalues --- 0.09701 0.09952 0.10247 0.10462 0.11797 Eigenvalues --- 0.12003 0.12537 0.12643 0.13541 0.13998 Eigenvalues --- 0.14060 0.14325 0.14626 0.14953 0.15195 Eigenvalues --- 0.15357 0.15421 0.15682 0.16658 0.16900 Eigenvalues --- 0.17059 0.17471 0.18376 0.18509 0.21285 Eigenvalues --- 0.22682 0.23458 0.24682 0.26055 0.26114 Eigenvalues --- 0.26317 0.26690 0.26976 0.28540 0.30160 Eigenvalues --- 0.30280 0.30475 0.30801 0.31712 0.32824 Eigenvalues --- 0.32918 0.33072 0.33574 0.33625 0.33660 Eigenvalues --- 0.33695 0.33792 0.33872 0.33929 0.33974 Eigenvalues --- 0.34128 0.34194 0.34362 0.34721 0.34877 Eigenvalues --- 0.35521 0.35554 0.36783 0.39144 0.39814 Eigenvalues --- 0.40738 0.46790 0.63586 0.762491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 A69 1 0.68774 -0.65134 -0.20163 -0.11214 0.07713 R41 A64 R21 A67 A66 1 0.07523 -0.07225 -0.06221 0.05910 -0.04895 RFO step: Lambda0=1.107306954D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90819 0.00000 0.00000 0.00000 0.00000 2.90819 R2 2.90650 0.00000 0.00000 0.00000 0.00000 2.90650 R3 2.27064 0.00000 0.00000 0.00000 0.00000 2.27064 R4 2.91730 0.00000 0.00000 0.00000 0.00000 2.91730 R5 2.91772 0.00000 0.00000 0.00000 0.00000 2.91772 R6 2.88892 0.00000 0.00000 0.00000 0.00000 2.88892 R7 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R8 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.88707 0.00000 0.00000 0.00000 0.00000 2.88707 R10 4.75464 0.00000 0.00000 0.00000 0.00000 4.75464 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88754 0.00000 0.00000 0.00000 0.00000 2.88754 R13 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R15 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R18 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R19 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R20 4.57130 0.00000 0.00000 -0.00008 -0.00008 4.57122 R21 5.50077 0.00000 0.00000 0.00000 0.00000 5.50077 R22 2.91680 0.00000 0.00000 0.00000 0.00000 2.91680 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.89128 0.00000 0.00000 0.00000 0.00000 2.89128 R25 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R32 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R33 4.89447 0.00000 0.00000 0.00002 0.00002 4.89448 R34 5.13688 0.00000 0.00000 -0.00024 -0.00024 5.13663 R35 5.49619 0.00000 0.00000 -0.00014 -0.00014 5.49605 R36 4.32711 0.00000 0.00000 -0.00003 -0.00003 4.32708 R37 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R38 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 R39 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R40 2.08533 0.00000 0.00000 0.00000 0.00000 2.08534 R41 2.50727 0.00000 0.00000 0.00000 0.00000 2.50726 R42 2.26799 0.00000 0.00000 0.00002 0.00002 2.26801 R43 2.41556 0.00000 0.00000 0.00000 0.00000 2.41556 R44 2.41496 0.00000 0.00000 0.00000 0.00000 2.41496 R45 5.04609 0.00000 0.00000 0.00001 0.00001 5.04610 R46 4.40606 0.00000 0.00000 0.00000 0.00000 4.40606 R47 4.42558 0.00000 0.00000 0.00001 0.00001 4.42559 R48 2.29957 0.00000 0.00000 -0.00002 -0.00002 2.29955 A1 2.15253 0.00000 0.00000 0.00000 0.00000 2.15253 A2 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A3 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 A4 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A5 1.87317 0.00000 0.00000 0.00000 0.00000 1.87317 A6 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A7 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 A8 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A9 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A10 1.88113 0.00000 0.00000 0.00000 0.00000 1.88113 A11 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A12 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A13 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A14 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.94140 0.00000 0.00000 0.00000 0.00000 1.94139 A17 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A18 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A19 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A20 1.85246 0.00000 0.00000 0.00000 0.00000 1.85246 A21 1.90295 0.00000 0.00000 0.00000 0.00000 1.90295 A22 1.86925 0.00000 0.00000 0.00000 0.00000 1.86925 A23 1.97940 0.00000 0.00000 0.00000 0.00000 1.97941 A24 1.93919 0.00000 0.00000 0.00000 0.00000 1.93920 A25 1.88182 0.00000 0.00000 0.00000 0.00000 1.88182 A26 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 A27 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A28 1.87036 0.00000 0.00000 0.00000 0.00000 1.87036 A29 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A30 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A31 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A32 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A33 1.92324 0.00000 0.00000 0.00000 0.00000 1.92324 A34 1.88956 0.00000 0.00000 0.00000 0.00000 1.88956 A35 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A36 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A37 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A38 1.93369 0.00000 0.00000 0.00000 0.00000 1.93368 A39 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A40 1.99208 0.00000 0.00000 0.00000 0.00000 1.99208 A41 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A42 1.93848 0.00000 0.00000 0.00000 0.00000 1.93848 A43 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A44 1.86346 0.00000 0.00000 0.00000 0.00000 1.86346 A45 1.86584 0.00000 0.00000 0.00000 0.00000 1.86584 A46 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A47 1.97801 0.00000 0.00000 0.00000 0.00000 1.97801 A48 1.93712 0.00000 0.00000 0.00000 0.00000 1.93712 A49 1.88242 0.00000 0.00000 0.00000 0.00000 1.88241 A50 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A51 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A52 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A53 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A54 1.94447 0.00000 0.00000 0.00000 0.00000 1.94448 A55 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A56 1.90588 0.00000 0.00000 0.00000 0.00000 1.90588 A57 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A58 1.87686 0.00000 0.00000 0.00000 0.00000 1.87686 A59 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A60 1.86234 0.00000 0.00000 0.00000 0.00000 1.86234 A61 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A62 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A63 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A64 2.03168 0.00000 0.00000 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-0.00001 -0.00001 -1.73956 D12 0.32546 0.00000 0.00000 -0.00001 -0.00001 0.32544 D13 1.31588 0.00000 0.00000 0.00000 0.00000 1.31588 D14 -2.96135 0.00000 0.00000 0.00000 0.00000 -2.96135 D15 -0.81804 0.00000 0.00000 -0.00001 -0.00001 -0.81805 D16 -2.89750 0.00000 0.00000 0.00000 0.00000 -2.89750 D17 -0.89154 0.00000 0.00000 0.00000 0.00000 -0.89154 D18 1.25176 0.00000 0.00000 -0.00001 -0.00001 1.25176 D19 -0.74485 0.00000 0.00000 0.00000 0.00000 -0.74485 D20 1.26111 0.00000 0.00000 0.00000 0.00000 1.26110 D21 -2.87878 0.00000 0.00000 -0.00001 -0.00001 -2.87878 D22 -2.96672 0.00000 0.00000 -0.00001 -0.00001 -2.96673 D23 1.24261 0.00000 0.00000 -0.00001 -0.00001 1.24260 D24 -0.90880 0.00000 0.00000 -0.00001 -0.00001 -0.90881 D25 1.23435 0.00000 0.00000 -0.00001 -0.00001 1.23434 D26 -0.83951 0.00000 0.00000 -0.00001 -0.00001 -0.83952 D27 -2.99091 0.00000 0.00000 -0.00001 -0.00001 -2.99092 D28 -0.92357 0.00000 0.00000 -0.00001 -0.00001 -0.92357 D29 -2.99742 0.00000 0.00000 -0.00001 -0.00001 -2.99743 D30 1.13436 0.00000 0.00000 -0.00001 -0.00001 1.13435 D31 -3.09855 0.00000 0.00000 0.00001 0.00001 -3.09854 D32 1.11768 0.00000 0.00000 0.00001 0.00001 1.11769 D33 -1.03421 0.00000 0.00000 0.00001 0.00001 -1.03421 D34 -1.03054 0.00000 0.00000 0.00001 0.00001 -1.03053 D35 -3.09749 0.00000 0.00000 0.00001 0.00001 -3.09749 D36 1.03380 0.00000 0.00000 0.00001 0.00001 1.03380 D37 1.14718 0.00000 0.00000 0.00001 0.00001 1.14719 D38 -0.91978 0.00000 0.00000 0.00001 0.00001 -0.91977 D39 -3.07167 0.00000 0.00000 0.00001 0.00001 -3.07166 D40 -1.13428 0.00000 0.00000 0.00000 0.00000 -1.13428 D41 1.02141 0.00000 0.00000 0.00000 0.00000 1.02141 D42 3.11077 0.00000 0.00000 0.00000 0.00000 3.11077 D43 3.03421 0.00000 0.00000 0.00000 0.00000 3.03421 D44 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D45 0.99608 0.00000 0.00000 0.00000 0.00000 0.99608 D46 0.96896 0.00000 0.00000 0.00000 0.00000 0.96896 D47 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D48 -1.06917 0.00000 0.00000 0.00000 0.00000 -1.06917 D49 -1.03061 0.00000 0.00000 0.00000 0.00000 -1.03060 D50 1.09076 0.00000 0.00000 0.00000 0.00000 1.09076 D51 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13822 D52 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D53 -3.03399 0.00000 0.00000 0.00000 0.00000 -3.03399 D54 -0.97979 0.00000 0.00000 0.00000 0.00000 -0.97979 D55 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D56 -0.99975 0.00000 0.00000 0.00000 0.00000 -0.99975 D57 1.05444 0.00000 0.00000 0.00000 0.00000 1.05444 D58 0.83290 0.00000 0.00000 0.00000 0.00000 0.83290 D59 -1.29683 0.00000 0.00000 0.00000 0.00000 -1.29683 D60 2.98177 0.00000 0.00000 0.00000 0.00000 2.98177 D61 -1.24592 0.00000 0.00000 0.00000 0.00000 -1.24593 D62 2.90753 0.00000 0.00000 0.00000 0.00000 2.90753 D63 0.90295 0.00000 0.00000 0.00000 0.00000 0.90295 D64 2.89110 0.00000 0.00000 0.00000 0.00000 2.89110 D65 0.76137 0.00000 0.00000 0.00000 0.00000 0.76137 D66 -1.24322 0.00000 0.00000 0.00000 0.00000 -1.24322 D67 2.94926 0.00000 0.00000 0.00000 0.00000 2.94926 D68 -1.25884 0.00000 0.00000 0.00000 0.00000 -1.25884 D69 0.89129 0.00000 0.00000 0.00000 0.00000 0.89128 D70 -1.25202 0.00000 0.00000 0.00000 0.00000 -1.25202 D71 0.82307 0.00000 0.00000 0.00000 0.00000 0.82306 D72 2.97319 0.00000 0.00000 0.00000 0.00000 2.97319 D73 0.90556 0.00000 0.00000 0.00000 0.00000 0.90556 D74 2.98065 0.00000 0.00000 0.00000 0.00000 2.98064 D75 -1.15242 0.00000 0.00000 0.00000 0.00000 -1.15242 D76 3.00261 0.00000 0.00000 0.00000 0.00000 3.00261 D77 -1.20868 0.00000 0.00000 0.00000 0.00000 -1.20869 D78 0.91522 0.00000 0.00000 0.00000 0.00000 0.91522 D79 0.93874 0.00000 0.00000 0.00000 0.00000 0.93874 D80 3.01063 0.00000 0.00000 0.00000 0.00000 3.01063 D81 -1.14865 0.00000 0.00000 0.00000 0.00000 -1.14865 D82 -1.23432 0.00000 0.00000 0.00000 0.00000 -1.23432 D83 0.83757 0.00000 0.00000 0.00000 0.00000 0.83757 D84 2.96147 0.00000 0.00000 0.00000 0.00000 2.96147 D85 -3.09343 0.00000 0.00000 0.00005 0.00005 -3.09338 D86 -0.99137 0.00000 0.00000 0.00005 0.00005 -0.99132 D87 1.12205 0.00000 0.00000 0.00005 0.00005 1.12210 D88 -0.05659 0.00000 0.00000 0.00000 0.00000 -0.05659 D89 3.08243 0.00000 0.00000 0.00000 0.00000 3.08243 D90 -2.99752 0.00000 0.00000 0.00024 0.00024 -2.99728 D91 -1.75718 0.00000 0.00000 -0.00021 -0.00021 -1.75739 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.677564D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5381 -DE/DX = 0.0 ! ! R3 R(1,28) 1.2016 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,8) 1.544 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5287 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5278 -DE/DX = 0.0 ! ! R10 R(4,34) 2.516 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R12 R(6,17) 1.528 -DE/DX = 0.0 ! ! R13 R(6,39) 1.0931 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0919 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R20 R(15,34) 2.419 -DE/DX = 0.0 ! ! R21 R(15,37) 2.9109 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5435 -DE/DX = 0.0 ! ! R23 R(16,20) 1.543 -DE/DX = 0.0 ! ! R24 R(16,24) 1.53 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0946 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R27 R(20,21) 1.092 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0875 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0914 -DE/DX = 0.0 ! ! R30 R(24,25) 1.0918 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0905 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0895 -DE/DX = 0.0 ! ! R33 R(27,37) 2.59 -DE/DX = 0.0 ! ! R34 R(28,29) 2.7183 -DE/DX = 0.0 ! ! R35 R(28,30) 2.9085 -DE/DX = 0.0 ! ! R36 R(28,37) 2.2898 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0992 -DE/DX = 0.0 ! ! R38 R(30,31) 1.1021 -DE/DX = 0.0 ! ! R39 R(30,37) 1.3982 -DE/DX = 0.0 ! ! R40 R(30,40) 1.1035 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3268 -DE/DX = 0.0 ! ! R42 R(32,38) 1.2002 -DE/DX = 0.0 ! ! R43 R(33,34) 1.2783 -DE/DX = 0.0 ! ! R44 R(33,35) 1.2779 -DE/DX = 0.0 ! ! R45 R(33,36) 2.6703 -DE/DX = 0.0 ! ! R46 R(34,36) 2.3316 -DE/DX = 0.0 ! ! R47 R(35,36) 2.3419 -DE/DX = 0.0 ! ! R48 R(37,38) 1.2169 -DE/DX = 0.0 ! ! A1 A(2,1,16) 123.331 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.5336 -DE/DX = 0.0 ! ! A3 A(16,1,28) 118.1288 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.5302 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.3247 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.8475 -DE/DX = 0.0 ! ! A7 A(3,2,8) 112.4757 -DE/DX = 0.0 ! ! A8 A(3,2,12) 110.5171 -DE/DX = 0.0 ! ! A9 A(8,2,12) 109.976 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7807 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.6729 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.2016 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.2731 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7838 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.8385 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.2338 -DE/DX = 0.0 ! ! A17 A(3,6,17) 110.2168 -DE/DX = 0.0 ! ! A18 A(3,6,39) 109.1404 -DE/DX = 0.0 ! ! A19 A(7,6,17) 110.9631 -DE/DX = 0.0 ! ! A20 A(7,6,39) 106.1384 -DE/DX = 0.0 ! ! A21 A(17,6,39) 109.031 -DE/DX = 0.0 ! ! A22 A(2,8,9) 107.1 -DE/DX = 0.0 ! ! A23 A(2,8,10) 113.4115 -DE/DX = 0.0 ! ! A24 A(2,8,11) 111.1077 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.8201 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.149 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.0572 -DE/DX = 0.0 ! ! A28 A(2,12,13) 107.1638 -DE/DX = 0.0 ! ! A29 A(2,12,14) 111.8834 -DE/DX = 0.0 ! ! A30 A(2,12,15) 110.6527 -DE/DX = 0.0 ! ! A31 A(13,12,14) 108.1849 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.6312 -DE/DX = 0.0 ! ! A33 A(14,12,15) 110.1936 -DE/DX = 0.0 ! ! A34 A(1,16,17) 108.2639 -DE/DX = 0.0 ! ! A35 A(1,16,20) 107.9625 -DE/DX = 0.0 ! ! A36 A(1,16,24) 107.7297 -DE/DX = 0.0 ! ! A37 A(17,16,20) 112.3105 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.792 -DE/DX = 0.0 ! ! A39 A(20,16,24) 109.6253 -DE/DX = 0.0 ! ! A40 A(6,17,16) 114.138 -DE/DX = 0.0 ! ! A41 A(6,17,18) 109.273 -DE/DX = 0.0 ! ! A42 A(6,17,19) 111.0666 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.4029 -DE/DX = 0.0 ! ! A44 A(16,17,19) 106.7686 -DE/DX = 0.0 ! ! A45 A(18,17,19) 106.9046 -DE/DX = 0.0 ! ! A46 A(16,20,21) 107.2131 -DE/DX = 0.0 ! ! A47 A(16,20,22) 113.3317 -DE/DX = 0.0 ! ! A48 A(16,20,23) 110.9889 -DE/DX = 0.0 ! ! A49 A(21,20,22) 107.8544 -DE/DX = 0.0 ! ! A50 A(21,20,23) 108.1498 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.1157 -DE/DX = 0.0 ! ! A52 A(16,24,25) 107.4928 -DE/DX = 0.0 ! ! A53 A(16,24,26) 111.7794 -DE/DX = 0.0 ! ! A54 A(16,24,27) 111.4102 -DE/DX = 0.0 ! ! A55 A(25,24,26) 108.2965 -DE/DX = 0.0 ! ! A56 A(25,24,27) 109.1989 -DE/DX = 0.0 ! ! A57 A(26,24,27) 108.5859 -DE/DX = 0.0 ! ! A58 A(29,30,31) 107.5361 -DE/DX = 0.0 ! ! A59 A(29,30,37) 110.3603 -DE/DX = 0.0 ! ! A60 A(29,30,40) 106.7043 -DE/DX = 0.0 ! ! A61 A(31,30,37) 112.9956 -DE/DX = 0.0 ! ! A62 A(31,30,40) 107.3447 -DE/DX = 0.0 ! ! A63 A(37,30,40) 111.604 -DE/DX = 0.0 ! ! A64 A(33,32,38) 116.4066 -DE/DX = 0.0 ! ! A65 A(32,33,34) 119.7658 -DE/DX = 0.0 ! ! A66 A(32,33,35) 118.1252 -DE/DX = 0.0 ! ! A67 A(34,33,35) 122.1088 -DE/DX = 0.0 ! ! A68 A(34,36,35) 57.1913 -DE/DX = 0.0 ! ! A69 A(30,37,38) 112.1565 -DE/DX = 0.0 ! ! A70 A(32,38,37) 170.2186 -DE/DX = 0.0 ! ! A71 L(32,33,36,38,-1) 180.5676 -DE/DX = 0.0 ! ! A72 L(32,33,36,38,-2) 179.2886 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 40.1708 -DE/DX = 0.0 ! ! D2 D(16,1,2,8) -81.6262 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 159.9238 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -138.8789 -DE/DX = 0.0 ! ! D5 D(28,1,2,8) 99.3241 -DE/DX = 0.0 ! ! D6 D(28,1,2,12) -19.1259 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -40.541 -DE/DX = 0.0 ! ! D8 D(2,1,16,20) 81.2781 -DE/DX = 0.0 ! ! D9 D(2,1,16,24) -160.406 -DE/DX = 0.0 ! ! D10 D(28,1,16,17) 138.5122 -DE/DX = 0.0 ! ! D11 D(28,1,16,20) -99.6686 -DE/DX = 0.0 ! ! D12 D(28,1,16,24) 18.6472 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 75.3946 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -169.6727 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) -46.8705 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -166.0143 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) -51.0816 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 71.7206 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) -42.6767 -DE/DX = 0.0 ! ! D20 D(12,2,3,5) 72.256 -DE/DX = 0.0 ! ! D21 D(12,2,3,6) -164.9418 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -169.9807 -DE/DX = 0.0 ! ! D23 D(1,2,8,10) 71.1961 -DE/DX = 0.0 ! ! D24 D(1,2,8,11) -52.0703 -DE/DX = 0.0 ! ! D25 D(3,2,8,9) 70.7229 -DE/DX = 0.0 ! ! D26 D(3,2,8,10) -48.1003 -DE/DX = 0.0 ! ! D27 D(3,2,8,11) -171.3666 -DE/DX = 0.0 ! ! D28 D(12,2,8,9) -52.9164 -DE/DX = 0.0 ! ! D29 D(12,2,8,10) -171.7396 -DE/DX = 0.0 ! ! D30 D(12,2,8,11) 64.994 -DE/DX = 0.0 ! ! D31 D(1,2,12,13) -177.5338 -DE/DX = 0.0 ! ! D32 D(1,2,12,14) 64.0384 -DE/DX = 0.0 ! ! D33 D(1,2,12,15) -59.2561 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -59.0456 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) -177.4733 -DE/DX = 0.0 ! ! D36 D(3,2,12,15) 59.2321 -DE/DX = 0.0 ! ! D37 D(8,2,12,13) 65.7285 -DE/DX = 0.0 ! ! D38 D(8,2,12,14) -52.6992 -DE/DX = 0.0 ! ! D39 D(8,2,12,15) -175.9938 -DE/DX = 0.0 ! ! D40 D(2,3,6,7) -64.9897 -DE/DX = 0.0 ! ! D41 D(2,3,6,17) 58.5224 -DE/DX = 0.0 ! ! D42 D(2,3,6,39) 178.234 -DE/DX = 0.0 ! ! D43 D(4,3,6,7) 173.8476 -DE/DX = 0.0 ! ! D44 D(4,3,6,17) -62.6403 -DE/DX = 0.0 ! ! D45 D(4,3,6,39) 57.0713 -DE/DX = 0.0 ! ! D46 D(5,3,6,7) 55.5175 -DE/DX = 0.0 ! ! D47 D(5,3,6,17) 179.0295 -DE/DX = 0.0 ! ! D48 D(5,3,6,39) -61.2589 -DE/DX = 0.0 ! ! D49 D(3,6,17,16) -59.0494 -DE/DX = 0.0 ! ! D50 D(3,6,17,18) 62.496 -DE/DX = 0.0 ! ! D51 D(3,6,17,19) -179.807 -DE/DX = 0.0 ! ! D52 D(7,6,17,16) 64.6199 -DE/DX = 0.0 ! ! D53 D(7,6,17,18) -173.8346 -DE/DX = 0.0 ! ! D54 D(7,6,17,19) -56.1377 -DE/DX = 0.0 ! ! D55 D(39,6,17,16) -178.8272 -DE/DX = 0.0 ! ! D56 D(39,6,17,18) -57.2817 -DE/DX = 0.0 ! ! D57 D(39,6,17,19) 60.4152 -DE/DX = 0.0 ! ! D58 D(1,16,17,6) 47.7216 -DE/DX = 0.0 ! ! D59 D(1,16,17,18) -74.3029 -DE/DX = 0.0 ! ! D60 D(1,16,17,19) 170.8428 -DE/DX = 0.0 ! ! D61 D(20,16,17,6) -71.3862 -DE/DX = 0.0 ! ! D62 D(20,16,17,18) 166.5893 -DE/DX = 0.0 ! ! D63 D(20,16,17,19) 51.735 -DE/DX = 0.0 ! ! D64 D(24,16,17,6) 165.6476 -DE/DX = 0.0 ! ! D65 D(24,16,17,18) 43.6231 -DE/DX = 0.0 ! ! D66 D(24,16,17,19) -71.2312 -DE/DX = 0.0 ! ! D67 D(1,16,20,21) 168.9803 -DE/DX = 0.0 ! ! D68 D(1,16,20,22) -72.126 -DE/DX = 0.0 ! ! D69 D(1,16,20,23) 51.0669 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) -71.7355 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 47.1583 -DE/DX = 0.0 ! ! D72 D(17,16,20,23) 170.3511 -DE/DX = 0.0 ! ! D73 D(24,16,20,21) 51.8848 -DE/DX = 0.0 ! ! D74 D(24,16,20,22) 170.7785 -DE/DX = 0.0 ! ! D75 D(24,16,20,23) -66.0287 -DE/DX = 0.0 ! ! D76 D(1,16,24,25) 172.0371 -DE/DX = 0.0 ! ! D77 D(1,16,24,26) -69.2525 -DE/DX = 0.0 ! ! D78 D(1,16,24,27) 52.4382 -DE/DX = 0.0 ! ! D79 D(17,16,24,25) 53.786 -DE/DX = 0.0 ! ! D80 D(17,16,24,26) 172.4964 -DE/DX = 0.0 ! ! D81 D(17,16,24,27) -65.813 -DE/DX = 0.0 ! ! D82 D(20,16,24,25) -70.7213 -DE/DX = 0.0 ! ! D83 D(20,16,24,26) 47.9891 -DE/DX = 0.0 ! ! D84 D(20,16,24,27) 169.6798 -DE/DX = 0.0 ! ! D85 D(29,30,37,38) -177.2403 -DE/DX = 0.0 ! ! D86 D(31,30,37,38) -56.8012 -DE/DX = 0.0 ! ! D87 D(40,30,37,38) 64.2888 -DE/DX = 0.0 ! ! D88 D(38,32,33,34) -3.2424 -DE/DX = 0.0 ! ! D89 D(38,32,33,35) 176.6104 -DE/DX = 0.0 ! ! D90 D(33,32,38,37) -171.7455 -DE/DX = 0.0 ! ! D91 D(30,37,38,32) -100.6789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017240 -1.696404 0.036223 2 6 0 -1.239967 -1.549329 1.356290 3 6 0 0.113437 -0.870236 1.055694 4 1 0 -0.077421 0.193308 0.882952 5 1 0 0.713056 -0.948723 1.966806 6 6 0 0.859662 -1.462359 -0.138718 7 1 0 1.158288 -2.496785 0.053964 8 6 0 -1.071244 -2.964330 1.950612 9 1 0 -0.683967 -2.842733 2.964276 10 1 0 -0.368729 -3.584282 1.397989 11 1 0 -2.030508 -3.481489 2.012882 12 6 0 -2.076343 -0.683440 2.298514 13 1 0 -1.495604 -0.549503 3.213942 14 1 0 -3.019606 -1.162859 2.561072 15 1 0 -2.262030 0.296104 1.857386 16 6 0 -1.356227 -2.096491 -1.293667 17 6 0 0.000037 -1.367125 -1.398409 18 1 0 -0.190797 -0.313806 -1.626787 19 1 0 0.519932 -1.790449 -2.261832 20 6 0 -1.198226 -3.631342 -1.303721 21 1 0 -0.916479 -3.920551 -2.318306 22 1 0 -0.424807 -3.989148 -0.628088 23 1 0 -2.141540 -4.123060 -1.059594 24 6 0 -2.291799 -1.668779 -2.426216 25 1 0 -1.759800 -1.822584 -3.367110 26 1 0 -3.202931 -2.267570 -2.446274 27 1 0 -2.568293 -0.618622 -2.338491 28 8 0 -3.197691 -1.472107 0.037169 29 1 0 -5.541227 -0.163545 0.466998 30 6 0 -5.001481 0.787309 0.354184 31 1 0 -4.702452 1.120924 1.361163 32 8 0 -2.719844 2.684260 -0.902323 33 6 0 -1.703660 3.045984 -0.129736 34 8 0 -1.396045 2.336134 0.887823 35 8 0 -1.059239 4.105387 -0.438798 36 11 0 0.354967 3.787762 1.400691 37 8 0 -3.916688 0.630872 -0.513961 38 1 0 -3.263373 1.651941 -0.620734 39 1 0 1.785555 -0.903094 -0.295929 40 1 0 -5.729127 1.521086 -0.032907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538948 0.000000 3 C 2.502331 1.543771 0.000000 4 H 2.837403 2.147637 1.094254 0.000000 5 H 3.426470 2.132547 1.093539 1.761769 0.000000 6 C 2.891703 2.578964 1.527771 2.159437 2.172221 7 H 3.274889 2.888832 2.177347 3.074215 2.500738 8 C 2.483431 1.543992 2.567017 3.478255 2.691962 9 H 3.415433 2.137205 2.858196 3.730597 2.556149 10 H 2.852381 2.214007 2.777714 3.823651 2.905165 11 H 2.663435 2.188449 3.511602 4.312241 3.734190 12 C 2.479425 1.528749 2.524803 2.601574 2.821551 13 H 3.418389 2.125058 2.711073 2.827813 2.567666 14 H 2.768442 2.183569 3.488230 3.648524 3.785733 15 H 2.710470 2.168256 2.765123 2.394286 3.226873 16 C 1.538056 2.708353 3.030365 3.408254 4.028646 17 C 2.497199 3.026414 2.506468 2.765061 3.465275 18 H 2.830737 3.395000 2.756425 2.562968 3.759518 19 H 3.424491 4.030657 3.466700 3.765872 4.315921 20 C 2.492031 3.378192 3.861477 4.545953 4.641744 21 H 3.420864 4.385202 4.663586 5.279764 5.463454 22 H 2.869465 3.248840 3.585031 4.460590 4.156007 23 H 2.665506 3.643270 4.487786 5.163826 5.232994 24 C 2.477852 3.927845 4.306568 4.395614 5.370872 25 H 3.415387 4.759769 4.896650 4.995723 5.943846 26 H 2.809784 4.339193 5.021416 5.187338 6.045625 27 H 2.665434 4.035105 4.333068 4.152272 5.423265 28 O 1.201572 2.361933 3.516136 3.636625 4.392195 29 H 3.867003 4.605657 5.728979 5.491223 6.479351 30 C 3.895591 4.540163 5.422357 4.987865 6.186299 31 H 4.111346 4.372537 5.220232 4.741315 5.829063 32 O 4.534836 5.021419 4.949319 4.046535 5.763269 33 C 4.755641 4.851823 4.477037 3.436269 5.117977 34 O 4.168029 3.916713 3.547890 2.516047 4.050037 35 O 5.899507 5.935555 5.325927 4.244449 5.871285 36 Na 6.129046 5.570486 4.676997 3.657200 4.783618 37 O 3.053984 3.926315 4.578105 4.108867 5.484875 38 H 3.632610 4.272110 4.535927 3.813000 5.410250 39 H 3.898835 3.507311 2.150336 2.462222 2.504457 40 H 4.912752 5.613366 6.406171 5.877378 7.183351 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.217082 2.964234 0.000000 9 H 3.730523 3.461719 1.091918 0.000000 10 H 2.893609 2.306693 1.087778 1.761399 0.000000 11 H 4.130297 3.869809 1.091567 1.768144 1.774872 12 C 3.894476 4.334635 2.516688 2.654147 3.484505 13 H 4.197728 4.562950 2.758165 2.445402 3.711795 14 H 4.735746 5.051707 2.722880 2.905127 3.774017 15 H 4.101413 4.769815 3.472332 3.683447 4.342008 16 C 2.578022 2.880821 3.370416 4.374802 3.230122 17 C 1.528020 2.174181 3.861949 4.655997 3.587703 18 H 2.153366 3.067630 4.538529 5.264651 4.458356 19 H 2.175011 2.503861 4.653442 5.465243 4.171552 20 C 3.208835 2.946809 3.324411 4.370602 2.826573 21 H 3.734701 3.458242 4.377439 5.396428 3.771466 22 H 2.876458 2.280029 2.849180 3.779751 2.066894 23 H 4.115161 3.843649 3.398459 4.467134 3.077800 24 C 3.899610 4.328970 4.724915 5.746363 4.689551 25 H 4.172991 4.546816 5.482322 6.502659 5.267336 26 H 4.741080 5.032292 4.935805 5.995835 4.954269 27 H 4.159540 4.810275 5.112720 6.051173 5.253047 28 O 4.061176 4.474908 3.226417 4.094554 3.783667 29 H 6.559359 7.106202 5.479622 6.083373 6.270799 30 C 6.297377 6.987000 5.663050 6.215361 6.454667 31 H 6.313486 7.010340 5.497492 5.867603 6.396990 32 O 5.530859 6.541989 6.539395 7.045782 7.079110 33 C 5.186121 6.240736 6.391531 6.729760 6.933715 34 O 4.535477 5.529652 5.415712 5.624889 6.030504 35 O 5.896781 6.982042 7.462595 7.745845 7.936095 36 Na 5.494385 6.477231 6.922949 6.891128 7.407481 37 O 5.228378 5.988335 5.205396 5.883413 5.831902 38 H 5.189472 6.100675 5.720770 6.301406 6.314447 39 H 1.093056 1.748068 4.178151 4.526553 3.833936 40 H 7.233553 7.974166 6.763814 7.312979 7.539636 11 12 13 14 15 11 H 0.000000 12 C 2.812964 0.000000 13 H 3.213287 1.092339 0.000000 14 H 2.579704 1.090195 1.767775 0.000000 15 H 3.787874 1.090220 1.772767 1.788202 0.000000 16 C 3.647758 3.926709 4.767718 4.300873 4.058833 17 C 4.497839 4.294883 4.917239 4.983720 4.299242 18 H 5.163907 4.370343 5.019037 5.124569 4.098958 19 H 5.257142 5.363102 5.965437 6.015198 5.390823 20 C 3.422719 4.736804 5.476810 4.934314 5.152583 21 H 4.493665 5.756666 6.504239 5.986346 6.084989 22 H 3.132206 4.713839 5.266780 4.989152 5.283594 23 H 3.140708 4.807507 5.608088 4.758467 5.296442 24 C 4.802060 4.831189 5.805005 5.065441 4.712844 25 H 5.636449 5.787672 6.708262 6.096367 5.660074 26 H 4.767834 5.127542 6.156684 5.131033 5.096981 27 H 5.236379 4.663479 5.655524 4.950312 4.305335 28 O 3.050143 2.644447 3.720240 2.549006 2.704667 29 H 5.071850 3.953501 4.905276 3.426710 3.591322 30 C 5.458992 3.807881 4.717674 3.549836 3.163146 31 H 5.361551 3.321266 4.062879 3.080164 2.623400 32 O 6.854930 4.690507 5.375837 5.185102 3.678163 33 C 6.877902 4.465858 4.914366 5.165899 3.438353 34 O 5.959281 3.401570 3.707781 4.204600 2.419029 35 O 8.032109 5.608943 5.933036 6.371552 4.607581 36 Na 7.675107 5.168074 5.052163 6.102693 4.387358 37 O 5.182096 3.608919 4.599151 3.671246 2.910884 38 H 5.899830 3.922378 4.761943 4.255162 2.997008 39 H 5.151802 4.657643 4.817699 5.596383 4.738965 40 H 6.549106 4.861923 5.722943 4.612352 4.134556 16 17 18 19 20 16 C 0.000000 17 C 1.543502 0.000000 18 H 2.155728 1.094558 0.000000 19 H 2.133302 1.093157 1.757525 0.000000 20 C 1.542995 2.563489 3.482144 2.694240 0.000000 21 H 2.137863 2.864646 3.743451 2.569786 1.091974 22 H 2.211943 2.765663 3.815796 2.897573 1.087512 23 H 2.185975 3.506611 4.317119 3.737630 1.091433 24 C 1.529999 2.529801 2.624737 2.819158 2.511483 25 H 2.130038 2.679599 2.786917 2.533742 2.800811 26 H 2.183595 3.488241 3.682622 3.757841 2.680325 27 H 2.178270 2.835548 2.500384 3.303966 3.467609 28 O 2.356262 3.506761 3.626544 4.382633 3.233905 29 H 4.934617 5.969419 5.747487 6.843317 5.832900 30 C 4.931490 5.720870 5.317836 6.631318 6.061178 31 H 5.347626 5.993249 5.598332 6.991100 6.478058 32 O 4.986801 4.904853 3.988649 5.689238 6.508707 33 C 5.283985 4.897719 3.977198 5.734220 6.798557 34 O 4.940511 4.570562 3.846825 5.533533 6.360249 35 O 6.267559 5.656086 4.657765 6.370096 7.786166 36 Na 6.694190 5.876546 5.127020 6.675157 8.047940 37 O 3.821310 4.484972 4.001632 5.348032 5.116661 38 H 4.259200 4.513246 3.783784 5.371839 5.713526 39 H 3.505777 2.149154 2.454468 2.500795 4.166765 40 H 5.813659 6.559702 6.048171 7.415195 6.977933 21 22 23 24 25 21 H 0.000000 22 H 1.761614 0.000000 23 H 1.768089 1.775190 0.000000 24 C 2.640763 3.478941 2.813135 0.000000 25 H 2.492518 3.738776 3.280632 1.091770 0.000000 26 H 2.824285 3.740000 2.547994 1.090466 1.768779 27 H 3.692104 4.345165 3.754834 1.089484 1.777988 28 O 4.092318 3.803544 3.057105 2.632031 3.712073 29 H 6.577333 6.481683 5.437473 4.603825 5.634890 30 C 6.781843 6.687702 5.855746 4.594058 5.582837 31 H 7.299901 6.954726 6.318046 5.285634 6.299207 32 O 6.991471 7.062350 6.833650 4.631892 5.225754 33 C 7.344529 7.167769 7.242345 5.277188 5.846939 34 O 7.046656 6.576510 6.787443 5.274899 5.960848 35 O 8.244308 8.121566 8.322505 6.229769 6.648807 36 Na 8.652491 8.074919 8.652551 7.171082 7.660296 37 O 5.742157 5.792309 5.103796 3.403730 4.337289 38 H 6.280313 6.315014 5.899300 3.902679 4.677140 39 H 4.527256 3.810481 5.135508 4.663605 4.779870 40 H 7.615514 7.671554 6.766185 5.264826 6.168679 26 27 28 29 30 26 H 0.000000 27 H 1.770145 0.000000 28 O 2.607734 2.601604 0.000000 29 H 4.287389 4.112931 2.718318 0.000000 30 C 4.517703 3.891985 2.908457 1.099171 0.000000 31 H 5.312912 4.611734 3.277358 1.775650 1.102145 32 O 5.209393 3.604799 4.287934 4.236182 3.222282 33 C 5.987322 4.365264 4.761632 5.038262 4.026340 34 O 5.964489 4.529222 4.297935 4.858809 3.960151 35 O 7.017119 5.310587 5.992325 6.255594 5.213419 36 Na 8.007797 6.476353 6.492056 7.158890 6.228115 37 O 3.555876 2.590041 2.289808 2.057306 1.398186 38 H 4.324213 2.930748 3.193247 3.109303 2.172343 39 H 5.600962 4.817570 5.026676 7.403427 7.024526 40 H 5.153632 4.459253 3.920751 1.767256 1.103511 31 32 33 34 35 31 H 0.000000 32 O 3.390889 0.000000 33 C 3.862822 1.326788 0.000000 34 O 3.554309 2.253500 1.278257 0.000000 35 O 5.041813 2.234293 1.277941 2.236877 0.000000 36 Na 5.717611 3.997005 2.670278 2.331587 2.341918 37 O 2.091331 2.408249 3.298164 3.350605 4.499213 38 H 2.506161 1.200166 2.148753 2.496153 3.303136 39 H 6.995487 5.790979 5.272329 4.692168 5.761783 40 H 1.776970 3.341353 4.305702 4.504181 5.352683 36 37 38 39 40 36 Na 0.000000 37 O 5.646138 0.000000 38 H 4.662646 1.216882 0.000000 39 H 5.189338 5.908990 5.667925 0.000000 40 H 6.649001 2.075772 2.538229 7.900397 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817396 0.2578240 0.2273826 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -38.39460 -19.23680 -19.07437 -19.07373 -19.05054 Alpha occ. eigenvalues -- -19.04960 -14.50185 -10.27776 -10.25555 -10.25272 Alpha occ. eigenvalues -- -10.19065 -10.18710 -10.18326 -10.18206 -10.18098 Alpha occ. eigenvalues -- -10.17951 -10.17224 -10.16514 -2.15292 -1.22507 Alpha occ. eigenvalues -- -1.09070 -1.09034 -1.08949 -1.04614 -0.96137 Alpha occ. eigenvalues -- -0.92790 -0.92051 -0.90284 -0.84693 -0.78944 Alpha occ. eigenvalues -- -0.74691 -0.71462 -0.70590 -0.69908 -0.64575 Alpha occ. eigenvalues -- -0.63612 -0.62277 -0.57144 -0.53476 -0.52850 Alpha occ. eigenvalues -- -0.51691 -0.51395 -0.48461 -0.46230 -0.45438 Alpha occ. eigenvalues -- -0.44986 -0.44525 -0.43220 -0.42486 -0.42257 Alpha occ. eigenvalues -- -0.41908 -0.41540 -0.41375 -0.41068 -0.40879 Alpha occ. eigenvalues -- -0.40110 -0.39653 -0.39094 -0.38458 -0.37460 Alpha occ. eigenvalues -- -0.36883 -0.35612 -0.35189 -0.34020 -0.33667 Alpha occ. eigenvalues -- -0.32261 -0.31205 -0.27350 -0.26460 -0.24741 Alpha occ. eigenvalues -- -0.24595 -0.23787 -0.21345 Alpha virt. eigenvalues -- -0.13663 -0.01315 -0.00089 0.00060 0.00237 Alpha virt. eigenvalues -- 0.01789 0.02211 0.02279 0.02413 0.03051 Alpha virt. eigenvalues -- 0.03189 0.03415 0.03495 0.03971 0.04532 Alpha virt. eigenvalues -- 0.04925 0.05038 0.05549 0.06041 0.06515 Alpha virt. eigenvalues -- 0.06672 0.07051 0.07373 0.08074 0.08513 Alpha virt. eigenvalues -- 0.08548 0.08802 0.09389 0.09470 0.09580 Alpha virt. eigenvalues -- 0.10070 0.10133 0.10481 0.11027 0.11335 Alpha virt. eigenvalues -- 0.11676 0.11811 0.12180 0.12560 0.12703 Alpha virt. eigenvalues -- 0.13200 0.13939 0.13978 0.14427 0.14783 Alpha virt. eigenvalues -- 0.15407 0.15556 0.15702 0.15902 0.16264 Alpha virt. eigenvalues -- 0.16576 0.16834 0.17111 0.17801 0.17937 Alpha virt. eigenvalues -- 0.18144 0.18956 0.19265 0.19569 0.19838 Alpha virt. eigenvalues -- 0.20368 0.20393 0.20969 0.21158 0.21417 Alpha virt. eigenvalues -- 0.21820 0.22313 0.22520 0.23074 0.23464 Alpha virt. eigenvalues -- 0.23503 0.24300 0.24828 0.25219 0.25532 Alpha virt. eigenvalues -- 0.26035 0.26124 0.26342 0.26525 0.26850 Alpha virt. eigenvalues -- 0.27074 0.27358 0.28096 0.28376 0.29062 Alpha virt. eigenvalues -- 0.29748 0.30161 0.30329 0.30837 0.31175 Alpha virt. eigenvalues -- 0.31539 0.31853 0.32375 0.32674 0.33145 Alpha virt. eigenvalues -- 0.33339 0.33994 0.34331 0.34560 0.34867 Alpha virt. eigenvalues -- 0.35793 0.36033 0.36349 0.37250 0.37945 Alpha virt. eigenvalues -- 0.38109 0.38761 0.39469 0.40095 0.40297 Alpha virt. eigenvalues -- 0.41090 0.41968 0.42759 0.43283 0.44668 Alpha virt. eigenvalues -- 0.45647 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-0.022678 0.500677 -0.012392 6 C -0.164825 1.189924 -1.655653 0.009838 -0.012392 7.189957 7 H -0.010178 0.005687 -0.030186 0.004936 -0.006814 0.431458 8 C -0.086243 -0.059412 -1.065384 -0.034001 0.019236 0.084288 9 H 0.028444 -0.099490 0.001293 0.000322 0.002223 0.005181 10 H -0.023906 0.074055 -0.029352 -0.000390 -0.000819 0.028841 11 H 0.007335 -0.012545 0.036159 -0.000302 -0.000085 -0.013267 12 C 0.295609 -1.614587 0.641359 0.065654 -0.018696 -0.186717 13 H 0.040358 -0.195632 0.022705 -0.001002 0.001409 0.000270 14 H -0.037338 0.080036 0.034047 0.000075 -0.000473 -0.003277 15 H 0.030317 -0.092101 -0.012108 0.005958 -0.000237 -0.007291 16 C -1.532733 -1.486744 0.837940 -0.051071 -0.007158 0.204053 17 C 0.385801 0.180062 0.040790 0.009388 0.008537 -0.952355 18 H -0.004474 -0.021632 -0.014385 0.004591 0.000064 -0.006251 19 H 0.019807 0.001507 0.012972 -0.000068 -0.000227 -0.043460 20 C -0.067170 -0.261476 0.240277 -0.012419 -0.001958 -0.096461 21 H 0.028298 0.005574 -0.004855 0.000016 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-0.000025 0.000008 -0.000006 -0.003252 31 H 0.000000 0.000390 0.000000 0.000000 -0.000001 -0.004516 32 O -0.000014 0.002966 0.000000 -0.000001 0.000000 -0.005994 33 C 0.000246 -0.005520 -0.000006 0.000021 0.000001 0.003611 34 O -0.000066 0.003419 -0.000001 0.000004 0.000000 -0.008727 35 O 0.000002 -0.000425 0.000000 0.000000 0.000000 0.001413 36 Na -0.000036 0.000195 0.000022 -0.000023 0.000007 -0.000614 37 O -0.000122 0.005017 0.000041 0.000042 0.000081 0.022588 38 H 0.000015 0.000342 -0.000001 0.000001 0.000001 0.003395 39 H -0.003783 0.004461 -0.000063 -0.000161 0.000021 -0.003402 40 H 0.000000 0.000109 0.000000 0.000000 0.000000 0.001769 25 26 27 28 29 30 1 N 0.033182 -0.039135 0.013754 -0.063699 0.000177 -0.024635 2 C 0.004543 -0.008476 -0.009663 0.090118 -0.002760 0.010619 3 C 0.000582 -0.006126 0.003078 -0.039350 -0.000680 0.013216 4 H 0.000014 0.000030 0.000395 -0.000823 0.000011 0.000082 5 H 0.000001 -0.000001 0.000015 -0.000821 0.000001 -0.000103 6 C 0.004032 0.001817 0.000302 0.038795 0.000502 -0.004893 7 H -0.000032 0.000025 0.000040 0.000193 0.000000 0.000043 8 C -0.001755 0.005339 -0.002396 -0.017514 -0.002983 -0.006775 9 H 0.000000 -0.000001 -0.000002 -0.002010 -0.000002 -0.000070 10 H -0.000004 -0.000009 -0.000019 0.004956 -0.000001 -0.000009 11 H 0.000002 0.000015 0.000001 -0.003143 -0.000008 0.000033 12 C 0.000004 0.000683 0.003295 0.051390 0.010559 -0.012647 13 H -0.000001 0.000001 0.000009 0.000498 0.000003 0.000633 14 H 0.000001 0.000017 0.000007 0.000125 -0.000224 -0.000324 15 H 0.000009 0.000009 0.000075 -0.012564 -0.000578 -0.003618 16 C -0.177361 0.071924 -0.024805 0.045924 -0.001498 0.012165 17 C 0.017032 0.016275 -0.043640 -0.047910 -0.001038 -0.005529 18 H -0.000602 -0.000064 0.005379 0.000852 0.000008 0.000179 19 H 0.001563 -0.000351 0.000148 -0.000467 0.000000 0.000008 20 C -0.018115 -0.009636 0.002177 -0.011193 -0.000379 0.002232 21 H 0.001716 -0.001135 0.000265 -0.002094 -0.000001 -0.000025 22 H 0.000003 0.000202 -0.000403 0.004685 -0.000001 0.000008 23 H -0.000168 0.002689 -0.000018 -0.001465 0.000010 -0.000006 24 C 0.501327 0.338883 0.428815 -0.000250 0.002418 -0.003252 25 H 0.503842 -0.026167 -0.021948 0.001603 0.000000 -0.000018 26 H -0.026167 0.500653 -0.024128 0.000390 -0.000024 -0.000330 27 H -0.021948 -0.024128 0.481592 -0.006634 0.000377 0.000809 28 O 0.001603 0.000390 -0.006634 7.670288 -0.002839 0.029646 29 H 0.000000 -0.000024 0.000377 -0.002839 0.613366 0.406277 30 C -0.000018 -0.000330 0.000809 0.029646 0.406277 4.993669 31 H 0.000001 -0.000008 -0.000055 -0.000235 -0.052061 0.438197 32 O -0.000032 -0.000017 -0.001727 -0.001317 -0.002554 0.026989 33 C 0.000251 -0.000107 0.001501 -0.008777 0.001431 -0.021636 34 O -0.000010 -0.000007 -0.000635 -0.002256 0.000108 -0.003979 35 O 0.000003 0.000002 0.000130 -0.000468 -0.000033 0.001708 36 Na 0.000023 0.000054 -0.000051 0.000121 0.000044 -0.001582 37 O 0.000402 0.000651 -0.012262 -0.107501 -0.054394 0.025503 38 H 0.000009 0.000019 0.002107 0.004256 0.002444 0.007266 39 H -0.000032 0.000009 -0.000016 -0.000086 0.000000 -0.000019 40 H 0.000000 0.000010 -0.000212 -0.000233 -0.038958 0.401550 31 32 33 34 35 36 1 N 0.004403 -0.004009 0.019493 0.006291 0.002918 -0.000322 2 C 0.000902 0.024356 0.015419 -0.105338 -0.007006 0.011666 3 C 0.004193 0.002889 -0.082061 0.105461 -0.004705 -0.004959 4 H -0.000143 -0.000718 0.007330 -0.014504 0.001319 -0.001032 5 H -0.000002 -0.000061 0.000671 0.000157 0.000019 -0.000212 6 C -0.001233 -0.006704 0.050148 -0.059941 0.005177 -0.003068 7 H 0.000000 0.000011 -0.000157 -0.000094 0.000001 0.000186 8 C -0.000118 0.000301 0.001417 0.002110 -0.000295 0.001406 9 H -0.000003 0.000002 -0.000017 -0.000008 0.000000 0.000008 10 H 0.000000 0.000000 -0.000007 0.000018 0.000000 -0.000055 11 H -0.000002 0.000003 -0.000073 0.000026 0.000000 0.000095 12 C -0.012180 -0.012679 0.012379 0.036071 0.003455 -0.007299 13 H -0.000108 0.000027 0.000372 -0.000620 -0.000009 -0.000017 14 H 0.000036 0.000087 -0.000459 0.000615 0.000011 0.000097 15 H 0.001449 -0.000775 0.001337 -0.009176 -0.000049 0.000563 16 C 0.005701 0.015957 -0.002875 0.030622 -0.006033 -0.003902 17 C 0.001263 -0.007232 -0.026435 0.029184 -0.001804 0.001645 18 H -0.000024 -0.001016 0.003083 -0.003760 0.000807 -0.000070 19 H 0.000000 -0.000014 0.000246 -0.000066 0.000002 -0.000036 20 C 0.000390 0.002966 -0.005520 0.003419 -0.000425 0.000195 21 H 0.000000 0.000000 -0.000006 -0.000001 0.000000 0.000022 22 H 0.000000 -0.000001 0.000021 0.000004 0.000000 -0.000023 23 H -0.000001 0.000000 0.000001 0.000000 0.000000 0.000007 24 C -0.004516 -0.005994 0.003611 -0.008727 0.001413 -0.000614 25 H 0.000001 -0.000032 0.000251 -0.000010 0.000003 0.000023 26 H -0.000008 -0.000017 -0.000107 -0.000007 0.000002 0.000054 27 H -0.000055 -0.001727 0.001501 -0.000635 0.000130 -0.000051 28 O -0.000235 -0.001317 -0.008777 -0.002256 -0.000468 0.000121 29 H -0.052061 -0.002554 0.001431 0.000108 -0.000033 0.000044 30 C 0.438197 0.026989 -0.021636 -0.003979 0.001708 -0.001582 31 H 0.634445 0.000057 -0.002246 0.000546 0.000184 -0.000262 32 O 0.000057 8.585146 0.254873 -0.152031 -0.122503 0.016161 33 C -0.002246 0.254873 4.953357 0.262311 0.308881 -0.074802 34 O 0.000546 -0.152031 0.262311 8.575427 -0.158899 0.068831 35 O 0.000184 -0.122503 0.308881 -0.158899 8.552211 0.031725 36 Na -0.000262 0.016161 -0.074802 0.068831 0.031725 10.119758 37 O -0.084226 -0.076886 0.032978 0.021036 -0.000620 0.001809 38 H 0.005404 0.110002 -0.023433 0.001057 -0.000326 -0.000851 39 H 0.000000 0.000036 0.000138 0.000109 0.000014 -0.000250 40 H -0.050196 0.004435 -0.000335 -0.000511 0.000070 0.000060 37 38 39 40 1 N 0.122537 -0.003063 -0.002139 -0.001280 2 C -0.165703 0.019455 0.025317 -0.000378 3 C 0.015730 -0.009194 -0.076654 -0.000233 4 H 0.000854 0.000083 -0.006965 0.000002 5 H -0.000076 0.000011 -0.004354 0.000000 6 C -0.001008 0.002225 0.465246 0.000014 7 H 0.000042 0.000001 -0.029848 0.000000 8 C 0.023067 0.002345 0.000092 0.000728 9 H 0.000054 0.000000 -0.000058 0.000000 10 H 0.000042 0.000001 -0.000130 0.000000 11 H 0.000152 -0.000003 0.000027 0.000001 12 C 0.055790 -0.009000 -0.002217 0.000855 13 H 0.000915 -0.000067 -0.000016 0.000000 14 H 0.000840 0.000207 0.000011 0.000084 15 H 0.005124 -0.000049 -0.000036 0.000264 16 C -0.049138 -0.002931 0.023120 -0.002030 17 C 0.010284 -0.002953 -0.068539 0.000009 18 H -0.000543 0.000140 -0.006237 0.000000 19 H -0.000122 0.000015 -0.003783 0.000000 20 C 0.005017 0.000342 0.004461 0.000109 21 H 0.000041 -0.000001 -0.000063 0.000000 22 H 0.000042 0.000001 -0.000161 0.000000 23 H 0.000081 0.000001 0.000021 0.000000 24 C 0.022588 0.003395 -0.003402 0.001769 25 H 0.000402 0.000009 -0.000032 0.000000 26 H 0.000651 0.000019 0.000009 0.000010 27 H -0.012262 0.002107 -0.000016 -0.000212 28 O -0.107501 0.004256 -0.000086 -0.000233 29 H -0.054394 0.002444 0.000000 -0.038958 30 C 0.025503 0.007266 -0.000019 0.401550 31 H -0.084226 0.005404 0.000000 -0.050196 32 O -0.076886 0.110002 0.000036 0.004435 33 C 0.032978 -0.023433 0.000138 -0.000335 34 O 0.021036 0.001057 0.000109 -0.000511 35 O -0.000620 -0.000326 0.000014 0.000070 36 Na 0.001809 -0.000851 -0.000250 0.000060 37 O 8.762543 0.128999 0.000001 -0.052434 38 H 0.128999 0.242750 -0.000001 -0.010039 39 H 0.000001 -0.000001 0.503453 0.000000 40 H -0.052434 -0.010039 0.000000 0.626602 Mulliken atomic charges: 1 1 N 0.085659 2 C 0.226644 3 C -0.306661 4 H 0.231611 5 H 0.176896 6 C -0.423613 7 H 0.168100 8 C -0.521234 9 H 0.184746 10 H 0.166249 11 H 0.182763 12 C -0.701830 13 H 0.169099 14 H 0.173012 15 H 0.235266 16 C -0.061127 17 C -0.236981 18 H 0.189334 19 H 0.184847 20 C -0.506482 21 H 0.184958 22 H 0.162980 23 H 0.183384 24 C -0.531498 25 H 0.176100 26 H 0.176022 27 H 0.204340 28 O 0.389808 29 H 0.123281 30 C -0.281382 31 H 0.110447 32 O -0.648028 33 C 0.317694 34 O -0.622844 35 O -0.606877 36 Na 0.844930 37 O -0.632211 38 H 0.529375 39 H 0.182949 40 H 0.120274 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.085659 2 C 0.226644 3 C 0.101847 6 C -0.072563 8 C 0.012523 12 C -0.124453 16 C -0.061127 17 C 0.137200 20 C 0.024840 24 C 0.024964 28 O 0.389808 30 C 0.072620 32 O -0.118653 33 C 0.317694 34 O -0.622844 35 O -0.606877 36 Na 0.844930 37 O -0.632211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6736.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9968 Y= -10.9516 Z= 8.2678 Tot= 18.9000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0612 YY= -106.5442 ZZ= -99.3839 XY= 43.4194 XZ= -6.5852 YZ= 32.1401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7315 YY= 8.7856 ZZ= 15.9459 XY= 43.4194 XZ= -6.5852 YZ= 32.1401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 656.5711 YYY= -19.9822 ZZZ= 9.0902 XYY= 290.1625 XXY= -38.9690 XXZ= 34.3856 XZZ= 198.7303 YZZ= 17.9445 YYZ= 115.4638 XYZ= -10.8251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3876.7029 YYYY= -3708.2073 ZZZZ= -1226.1453 XXXY= 206.4093 XXXZ= -166.3008 YYYX= 570.0730 YYYZ= 447.2356 ZZZX= -36.6125 ZZZY= 1.3846 XXYY= -1311.9335 XXZZ= -847.3576 YYZZ= -700.8383 XXYZ= 39.9741 YYXZ= -33.9846 ZZXY= 93.9632 N-N= 1.566649602148D+03 E-N=-5.545870400257D+03 KE= 1.021731614973D+03 1\1\GINC-NODE-SW-140\FTS\RB3LYP\6-311+G(d,p)\C11H22N1Na1O5\APB46\31-Oc t-2015\0\\# opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf= (cpcm,solvent=water) geom=(nocrowd) NoSymm\\FM142\\0,1\N,-2.0172397834 ,-1.6964039462,0.0362229296\C,-1.2399669226,-1.5493289806,1.3562903415 \C,0.1134371385,-0.8702357662,1.0556941838\H,-0.0774214159,0.193308084 4,0.8829519334\H,0.713056429,-0.9487230251,1.9668055285\C,0.8596622043 ,-1.4623589065,-0.1387183954\H,1.1582878048,-2.4967853326,0.0539640485 \C,-1.0712440116,-2.9643298067,1.950611847\H,-0.6839671564,-2.84273282 71,2.9642760486\H,-0.3687288459,-3.584282019,1.3979886212\H,-2.0305079 823,-3.481488876,2.0128817065\C,-2.0763425674,-0.6834399349,2.29851402 85\H,-1.4956042155,-0.5495027374,3.213941982\H,-3.0196063589,-1.162858 708,2.5610715334\H,-2.2620299514,0.2961041984,1.8573861125\C,-1.356227 0418,-2.0964909718,-1.2936670389\C,0.0000372191,-1.3671254321,-1.39840 94393\H,-0.1907974422,-0.3138056588,-1.626786685\H,0.5199318423,-1.790 4491487,-2.2618322327\C,-1.1982257506,-3.6313417496,-1.3037209681\H,-0 .9164793587,-3.9205513749,-2.3183062026\H,-0.4248070198,-3.9891483847, -0.6280884964\H,-2.1415396496,-4.1230596554,-1.0595937656\C,-2.2917987 082,-1.6687789496,-2.4262156639\H,-1.7598000134,-1.8225838658,-3.36711 00025\H,-3.2029310287,-2.267570204,-2.4462738404\H,-2.5682931556,-0.61 86218424,-2.3384910037\O,-3.1976910657,-1.4721072916,0.0371693627\H,-5 .5412271644,-0.1635446613,0.4669980528\C,-5.0014810109,0.787309374,0.3 541843846\H,-4.7024521611,1.1209237982,1.361163199\O,-2.7198438413,2.6 842601701,-0.9023234989\C,-1.70365987,3.0459839366,-0.1297357661\O,-1. 3960449139,2.3361340216,0.8878234642\O,-1.0592388214,4.1053869379,-0.4 387977137\Na,0.3549665247,3.787761583,1.4006907584\O,-3.9166875209,0.6 308721696,-0.5139606356\H,-3.2633731357,1.6519411043,-0.6207336004\H,1 .785555082,-0.9030935279,-0.2959290376\H,-5.7291268294,1.5210864367,-0 .03290684\\Version=EM64L-G09RevA.02\HF=-1025.8812776\RMSD=6.565e-09\RM SF=1.501e-06\Dipole=5.1133454,-4.3086794,3.252821\Quadrupole=-18.38723 51,6.5318524,11.8553827,32.2812697,-4.8958985,23.8953578\PG=C01 [X(C11 H22N1Na1O5)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 22 hours 16 minutes 51.7 seconds. File lengths (MBytes): RWF= 1200 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 15:57:55 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=1,15=1,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ----- FM142 ----- Redundant internal coordinates taken from checkpoint file: FM142.chk Charge = 0 Multiplicity = 1 N,0,-2.0172397834,-1.6964039462,0.0362229296 C,0,-1.2399669226,-1.5493289806,1.3562903415 C,0,0.1134371385,-0.8702357662,1.0556941838 H,0,-0.0774214159,0.1933080844,0.8829519334 H,0,0.713056429,-0.9487230251,1.9668055285 C,0,0.8596622043,-1.4623589065,-0.1387183954 H,0,1.1582878048,-2.4967853326,0.0539640485 C,0,-1.0712440116,-2.9643298067,1.950611847 H,0,-0.6839671564,-2.8427328271,2.9642760486 H,0,-0.3687288459,-3.584282019,1.3979886212 H,0,-2.0305079823,-3.481488876,2.0128817065 C,0,-2.0763425674,-0.6834399349,2.2985140285 H,0,-1.4956042155,-0.5495027374,3.213941982 H,0,-3.0196063589,-1.162858708,2.5610715334 H,0,-2.2620299514,0.2961041984,1.8573861125 C,0,-1.3562270418,-2.0964909718,-1.2936670389 C,0,0.0000372191,-1.3671254321,-1.3984094393 H,0,-0.1907974422,-0.3138056588,-1.626786685 H,0,0.5199318423,-1.7904491487,-2.2618322327 C,0,-1.1982257506,-3.6313417496,-1.3037209681 H,0,-0.9164793587,-3.9205513749,-2.3183062026 H,0,-0.4248070198,-3.9891483847,-0.6280884964 H,0,-2.1415396496,-4.1230596554,-1.0595937656 C,0,-2.2917987082,-1.6687789496,-2.4262156639 H,0,-1.7598000134,-1.8225838658,-3.3671100025 H,0,-3.2029310287,-2.267570204,-2.4462738404 H,0,-2.5682931556,-0.6186218424,-2.3384910037 O,0,-3.1976910657,-1.4721072916,0.0371693627 H,0,-5.5412271644,-0.1635446613,0.4669980528 C,0,-5.0014810109,0.787309374,0.3541843846 H,0,-4.7024521611,1.1209237982,1.361163199 O,0,-2.7198438413,2.6842601701,-0.9023234989 C,0,-1.70365987,3.0459839366,-0.1297357661 O,0,-1.3960449139,2.3361340216,0.8878234642 O,0,-1.0592388214,4.1053869379,-0.4387977137 Na,0,0.3549665247,3.787761583,1.4006907584 O,0,-3.9166875209,0.6308721696,-0.5139606356 H,0,-3.2633731357,1.6519411043,-0.6207336004 H,0,1.785555082,-0.9030935279,-0.2959290376 H,0,-5.7291268294,1.5210864367,-0.03290684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5381 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.2016 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5438 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.544 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5287 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5278 calculate D2E/DX2 analytically ! ! R10 R(4,34) 2.516 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.528 calculate D2E/DX2 analytically ! ! R13 R(6,39) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(15,34) 2.419 calculate D2E/DX2 analytically ! ! R21 R(15,37) 2.9109 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5435 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.543 calculate D2E/DX2 analytically ! ! R24 R(16,24) 1.53 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.092 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0914 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.0905 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0895 calculate D2E/DX2 analytically ! ! R33 R(27,37) 2.59 calculate D2E/DX2 analytically ! ! R34 R(28,29) 2.7183 calculate D2E/DX2 analytically ! ! R35 R(28,30) 2.9085 calculate D2E/DX2 analytically ! ! R36 R(28,37) 2.2898 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0992 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.1021 calculate D2E/DX2 analytically ! ! R39 R(30,37) 1.3982 calculate D2E/DX2 analytically ! ! R40 R(30,40) 1.1035 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3268 calculate D2E/DX2 analytically ! ! R42 R(32,38) 1.2002 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.2783 calculate D2E/DX2 analytically ! ! R44 R(33,35) 1.2779 calculate D2E/DX2 analytically ! ! R45 R(33,36) 2.6703 calculate D2E/DX2 analytically ! ! R46 R(34,36) 2.3316 calculate D2E/DX2 analytically ! ! R47 R(35,36) 2.3419 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.2169 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 123.331 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 118.5336 calculate D2E/DX2 analytically ! ! A3 A(16,1,28) 118.1288 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.5302 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.3247 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.8475 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 112.4757 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 110.5171 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 109.976 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.7807 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 106.6729 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 114.2016 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.2731 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7838 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.8385 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 111.2338 calculate D2E/DX2 analytically ! ! A17 A(3,6,17) 110.2168 calculate D2E/DX2 analytically ! ! A18 A(3,6,39) 109.1404 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 110.9631 calculate D2E/DX2 analytically ! ! A20 A(7,6,39) 106.1384 calculate D2E/DX2 analytically ! ! A21 A(17,6,39) 109.031 calculate D2E/DX2 analytically ! ! A22 A(2,8,9) 107.1 calculate D2E/DX2 analytically ! ! A23 A(2,8,10) 113.4115 calculate D2E/DX2 analytically ! ! A24 A(2,8,11) 111.1077 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.8201 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.149 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 109.0572 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 107.1638 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 111.8834 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 110.6527 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 108.1849 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.6312 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 110.1936 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 108.2639 calculate D2E/DX2 analytically ! ! A35 A(1,16,20) 107.9625 calculate D2E/DX2 analytically ! ! A36 A(1,16,24) 107.7297 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 112.3105 calculate D2E/DX2 analytically ! ! A38 A(17,16,24) 110.792 calculate D2E/DX2 analytically ! ! A39 A(20,16,24) 109.6253 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 114.138 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 109.273 calculate D2E/DX2 analytically ! ! A42 A(6,17,19) 111.0666 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.4029 calculate D2E/DX2 analytically ! ! A44 A(16,17,19) 106.7686 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 106.9046 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 107.2131 calculate D2E/DX2 analytically ! ! A47 A(16,20,22) 113.3317 calculate D2E/DX2 analytically ! ! A48 A(16,20,23) 110.9889 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 107.8544 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.1498 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.1157 calculate D2E/DX2 analytically ! ! A52 A(16,24,25) 107.4928 calculate D2E/DX2 analytically ! ! A53 A(16,24,26) 111.7794 calculate D2E/DX2 analytically ! ! A54 A(16,24,27) 111.4102 calculate D2E/DX2 analytically ! ! A55 A(25,24,26) 108.2965 calculate D2E/DX2 analytically ! ! A56 A(25,24,27) 109.1989 calculate D2E/DX2 analytically ! ! A57 A(26,24,27) 108.5859 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 107.5361 calculate D2E/DX2 analytically ! ! A59 A(29,30,37) 110.3603 calculate D2E/DX2 analytically ! ! A60 A(29,30,40) 106.7043 calculate D2E/DX2 analytically ! ! A61 A(31,30,37) 112.9956 calculate D2E/DX2 analytically ! ! A62 A(31,30,40) 107.3447 calculate D2E/DX2 analytically ! ! A63 A(37,30,40) 111.604 calculate D2E/DX2 analytically ! ! A64 A(33,32,38) 116.4066 calculate D2E/DX2 analytically ! ! A65 A(32,33,34) 119.7658 calculate D2E/DX2 analytically ! ! A66 A(32,33,35) 118.1252 calculate D2E/DX2 analytically ! ! A67 A(34,33,35) 122.1088 calculate D2E/DX2 analytically ! ! A68 A(34,36,35) 57.1913 calculate D2E/DX2 analytically ! ! A69 A(30,37,38) 112.1565 calculate D2E/DX2 analytically ! ! A70 A(32,38,37) 170.2186 calculate D2E/DX2 analytically ! ! A71 L(32,33,36,38,-1) 180.5676 calculate D2E/DX2 analytically ! ! A72 L(32,33,36,38,-2) 179.2886 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 40.1708 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,8) -81.6262 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 159.9238 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -138.8789 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,8) 99.3241 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,12) -19.1259 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -40.541 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,20) 81.2781 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,24) -160.406 calculate D2E/DX2 analytically ! ! D10 D(28,1,16,17) 138.5122 calculate D2E/DX2 analytically ! ! D11 D(28,1,16,20) -99.6686 calculate D2E/DX2 analytically ! ! D12 D(28,1,16,24) 18.6472 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 75.3946 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -169.6727 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) -46.8705 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -166.0143 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) -51.0816 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 71.7206 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) -42.6767 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,5) 72.256 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,6) -164.9418 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) -169.9807 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,10) 71.1961 calculate D2E/DX2 analytically ! ! D24 D(1,2,8,11) -52.0703 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,9) 70.7229 calculate D2E/DX2 analytically ! ! D26 D(3,2,8,10) -48.1003 calculate D2E/DX2 analytically ! ! D27 D(3,2,8,11) -171.3666 calculate D2E/DX2 analytically ! ! D28 D(12,2,8,9) -52.9164 calculate D2E/DX2 analytically ! ! D29 D(12,2,8,10) -171.7396 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,11) 64.994 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,13) -177.5338 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,14) 64.0384 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,15) -59.2561 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -59.0456 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) -177.4733 calculate D2E/DX2 analytically ! ! D36 D(3,2,12,15) 59.2321 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,13) 65.7285 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,14) -52.6992 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,15) -175.9938 calculate D2E/DX2 analytically ! ! D40 D(2,3,6,7) -64.9897 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,17) 58.5224 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,39) 178.234 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,7) 173.8476 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,17) -62.6403 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,39) 57.0713 calculate D2E/DX2 analytically ! ! D46 D(5,3,6,7) 55.5175 calculate D2E/DX2 analytically ! ! D47 D(5,3,6,17) 179.0295 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,39) -61.2589 calculate D2E/DX2 analytically ! ! D49 D(3,6,17,16) -59.0494 calculate D2E/DX2 analytically ! ! D50 D(3,6,17,18) 62.496 calculate D2E/DX2 analytically ! ! D51 D(3,6,17,19) -179.807 calculate D2E/DX2 analytically ! ! D52 D(7,6,17,16) 64.6199 calculate D2E/DX2 analytically ! ! D53 D(7,6,17,18) -173.8346 calculate D2E/DX2 analytically ! ! D54 D(7,6,17,19) -56.1377 calculate D2E/DX2 analytically ! ! D55 D(39,6,17,16) -178.8272 calculate D2E/DX2 analytically ! ! D56 D(39,6,17,18) -57.2817 calculate D2E/DX2 analytically ! ! D57 D(39,6,17,19) 60.4152 calculate D2E/DX2 analytically ! ! D58 D(1,16,17,6) 47.7216 calculate D2E/DX2 analytically ! ! D59 D(1,16,17,18) -74.3029 calculate D2E/DX2 analytically ! ! D60 D(1,16,17,19) 170.8428 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,6) -71.3862 calculate D2E/DX2 analytically ! ! D62 D(20,16,17,18) 166.5893 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,19) 51.735 calculate D2E/DX2 analytically ! ! D64 D(24,16,17,6) 165.6476 calculate D2E/DX2 analytically ! ! D65 D(24,16,17,18) 43.6231 calculate D2E/DX2 analytically ! ! D66 D(24,16,17,19) -71.2312 calculate D2E/DX2 analytically ! ! D67 D(1,16,20,21) 168.9803 calculate D2E/DX2 analytically ! ! D68 D(1,16,20,22) -72.126 calculate D2E/DX2 analytically ! ! D69 D(1,16,20,23) 51.0669 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) -71.7355 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 47.1583 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,23) 170.3511 calculate D2E/DX2 analytically ! ! D73 D(24,16,20,21) 51.8848 calculate D2E/DX2 analytically ! ! D74 D(24,16,20,22) 170.7785 calculate D2E/DX2 analytically ! ! D75 D(24,16,20,23) -66.0287 calculate D2E/DX2 analytically ! ! D76 D(1,16,24,25) 172.0371 calculate D2E/DX2 analytically ! ! D77 D(1,16,24,26) -69.2525 calculate D2E/DX2 analytically ! ! D78 D(1,16,24,27) 52.4382 calculate D2E/DX2 analytically ! ! D79 D(17,16,24,25) 53.786 calculate D2E/DX2 analytically ! ! D80 D(17,16,24,26) 172.4964 calculate D2E/DX2 analytically ! ! D81 D(17,16,24,27) -65.813 calculate D2E/DX2 analytically ! ! D82 D(20,16,24,25) -70.7213 calculate D2E/DX2 analytically ! ! D83 D(20,16,24,26) 47.9891 calculate D2E/DX2 analytically ! ! D84 D(20,16,24,27) 169.6798 calculate D2E/DX2 analytically ! ! D85 D(29,30,37,38) -177.2403 calculate D2E/DX2 analytically ! ! D86 D(31,30,37,38) -56.8012 calculate D2E/DX2 analytically ! ! D87 D(40,30,37,38) 64.2888 calculate D2E/DX2 analytically ! ! D88 D(38,32,33,34) -3.2424 calculate D2E/DX2 analytically ! ! D89 D(38,32,33,35) 176.6104 calculate D2E/DX2 analytically ! ! D90 D(33,32,38,37) -171.7455 calculate D2E/DX2 analytically ! ! D91 D(30,37,38,32) -100.6789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.017240 -1.696404 0.036223 2 6 0 -1.239967 -1.549329 1.356290 3 6 0 0.113437 -0.870236 1.055694 4 1 0 -0.077421 0.193308 0.882952 5 1 0 0.713056 -0.948723 1.966806 6 6 0 0.859662 -1.462359 -0.138718 7 1 0 1.158288 -2.496785 0.053964 8 6 0 -1.071244 -2.964330 1.950612 9 1 0 -0.683967 -2.842733 2.964276 10 1 0 -0.368729 -3.584282 1.397989 11 1 0 -2.030508 -3.481489 2.012882 12 6 0 -2.076343 -0.683440 2.298514 13 1 0 -1.495604 -0.549503 3.213942 14 1 0 -3.019606 -1.162859 2.561072 15 1 0 -2.262030 0.296104 1.857386 16 6 0 -1.356227 -2.096491 -1.293667 17 6 0 0.000037 -1.367125 -1.398409 18 1 0 -0.190797 -0.313806 -1.626787 19 1 0 0.519932 -1.790449 -2.261832 20 6 0 -1.198226 -3.631342 -1.303721 21 1 0 -0.916479 -3.920551 -2.318306 22 1 0 -0.424807 -3.989148 -0.628088 23 1 0 -2.141540 -4.123060 -1.059594 24 6 0 -2.291799 -1.668779 -2.426216 25 1 0 -1.759800 -1.822584 -3.367110 26 1 0 -3.202931 -2.267570 -2.446274 27 1 0 -2.568293 -0.618622 -2.338491 28 8 0 -3.197691 -1.472107 0.037169 29 1 0 -5.541227 -0.163545 0.466998 30 6 0 -5.001481 0.787309 0.354184 31 1 0 -4.702452 1.120924 1.361163 32 8 0 -2.719844 2.684260 -0.902323 33 6 0 -1.703660 3.045984 -0.129736 34 8 0 -1.396045 2.336134 0.887823 35 8 0 -1.059239 4.105387 -0.438798 36 11 0 0.354967 3.787762 1.400691 37 8 0 -3.916688 0.630872 -0.513961 38 1 0 -3.263373 1.651941 -0.620734 39 1 0 1.785555 -0.903094 -0.295929 40 1 0 -5.729127 1.521086 -0.032907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538948 0.000000 3 C 2.502331 1.543771 0.000000 4 H 2.837403 2.147637 1.094254 0.000000 5 H 3.426470 2.132547 1.093539 1.761769 0.000000 6 C 2.891703 2.578964 1.527771 2.159437 2.172221 7 H 3.274889 2.888832 2.177347 3.074215 2.500738 8 C 2.483431 1.543992 2.567017 3.478255 2.691962 9 H 3.415433 2.137205 2.858196 3.730597 2.556149 10 H 2.852381 2.214007 2.777714 3.823651 2.905165 11 H 2.663435 2.188449 3.511602 4.312241 3.734190 12 C 2.479425 1.528749 2.524803 2.601574 2.821551 13 H 3.418389 2.125058 2.711073 2.827813 2.567666 14 H 2.768442 2.183569 3.488230 3.648524 3.785733 15 H 2.710470 2.168256 2.765123 2.394286 3.226873 16 C 1.538056 2.708353 3.030365 3.408254 4.028646 17 C 2.497199 3.026414 2.506468 2.765061 3.465275 18 H 2.830737 3.395000 2.756425 2.562968 3.759518 19 H 3.424491 4.030657 3.466700 3.765872 4.315921 20 C 2.492031 3.378192 3.861477 4.545953 4.641744 21 H 3.420864 4.385202 4.663586 5.279764 5.463454 22 H 2.869465 3.248840 3.585031 4.460590 4.156007 23 H 2.665506 3.643270 4.487786 5.163826 5.232994 24 C 2.477852 3.927845 4.306568 4.395614 5.370872 25 H 3.415387 4.759769 4.896650 4.995723 5.943846 26 H 2.809784 4.339193 5.021416 5.187338 6.045625 27 H 2.665434 4.035105 4.333068 4.152272 5.423265 28 O 1.201572 2.361933 3.516136 3.636625 4.392195 29 H 3.867003 4.605657 5.728979 5.491223 6.479351 30 C 3.895591 4.540163 5.422357 4.987865 6.186299 31 H 4.111346 4.372537 5.220232 4.741315 5.829063 32 O 4.534836 5.021419 4.949319 4.046535 5.763269 33 C 4.755641 4.851823 4.477037 3.436269 5.117977 34 O 4.168029 3.916713 3.547890 2.516047 4.050037 35 O 5.899507 5.935555 5.325927 4.244449 5.871285 36 Na 6.129046 5.570486 4.676997 3.657200 4.783618 37 O 3.053984 3.926315 4.578105 4.108867 5.484875 38 H 3.632610 4.272110 4.535927 3.813000 5.410250 39 H 3.898835 3.507311 2.150336 2.462222 2.504457 40 H 4.912752 5.613366 6.406171 5.877378 7.183351 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.217082 2.964234 0.000000 9 H 3.730523 3.461719 1.091918 0.000000 10 H 2.893609 2.306693 1.087778 1.761399 0.000000 11 H 4.130297 3.869809 1.091567 1.768144 1.774872 12 C 3.894476 4.334635 2.516688 2.654147 3.484505 13 H 4.197728 4.562950 2.758165 2.445402 3.711795 14 H 4.735746 5.051707 2.722880 2.905127 3.774017 15 H 4.101413 4.769815 3.472332 3.683447 4.342008 16 C 2.578022 2.880821 3.370416 4.374802 3.230122 17 C 1.528020 2.174181 3.861949 4.655997 3.587703 18 H 2.153366 3.067630 4.538529 5.264651 4.458356 19 H 2.175011 2.503861 4.653442 5.465243 4.171552 20 C 3.208835 2.946809 3.324411 4.370602 2.826573 21 H 3.734701 3.458242 4.377439 5.396428 3.771466 22 H 2.876458 2.280029 2.849180 3.779751 2.066894 23 H 4.115161 3.843649 3.398459 4.467134 3.077800 24 C 3.899610 4.328970 4.724915 5.746363 4.689551 25 H 4.172991 4.546816 5.482322 6.502659 5.267336 26 H 4.741080 5.032292 4.935805 5.995835 4.954269 27 H 4.159540 4.810275 5.112720 6.051173 5.253047 28 O 4.061176 4.474908 3.226417 4.094554 3.783667 29 H 6.559359 7.106202 5.479622 6.083373 6.270799 30 C 6.297377 6.987000 5.663050 6.215361 6.454667 31 H 6.313486 7.010340 5.497492 5.867603 6.396990 32 O 5.530859 6.541989 6.539395 7.045782 7.079110 33 C 5.186121 6.240736 6.391531 6.729760 6.933715 34 O 4.535477 5.529652 5.415712 5.624889 6.030504 35 O 5.896781 6.982042 7.462595 7.745845 7.936095 36 Na 5.494385 6.477231 6.922949 6.891128 7.407481 37 O 5.228378 5.988335 5.205396 5.883413 5.831902 38 H 5.189472 6.100675 5.720770 6.301406 6.314447 39 H 1.093056 1.748068 4.178151 4.526553 3.833936 40 H 7.233553 7.974166 6.763814 7.312979 7.539636 11 12 13 14 15 11 H 0.000000 12 C 2.812964 0.000000 13 H 3.213287 1.092339 0.000000 14 H 2.579704 1.090195 1.767775 0.000000 15 H 3.787874 1.090220 1.772767 1.788202 0.000000 16 C 3.647758 3.926709 4.767718 4.300873 4.058833 17 C 4.497839 4.294883 4.917239 4.983720 4.299242 18 H 5.163907 4.370343 5.019037 5.124569 4.098958 19 H 5.257142 5.363102 5.965437 6.015198 5.390823 20 C 3.422719 4.736804 5.476810 4.934314 5.152583 21 H 4.493665 5.756666 6.504239 5.986346 6.084989 22 H 3.132206 4.713839 5.266780 4.989152 5.283594 23 H 3.140708 4.807507 5.608088 4.758467 5.296442 24 C 4.802060 4.831189 5.805005 5.065441 4.712844 25 H 5.636449 5.787672 6.708262 6.096367 5.660074 26 H 4.767834 5.127542 6.156684 5.131033 5.096981 27 H 5.236379 4.663479 5.655524 4.950312 4.305335 28 O 3.050143 2.644447 3.720240 2.549006 2.704667 29 H 5.071850 3.953501 4.905276 3.426710 3.591322 30 C 5.458992 3.807881 4.717674 3.549836 3.163146 31 H 5.361551 3.321266 4.062879 3.080164 2.623400 32 O 6.854930 4.690507 5.375837 5.185102 3.678163 33 C 6.877902 4.465858 4.914366 5.165899 3.438353 34 O 5.959281 3.401570 3.707781 4.204600 2.419029 35 O 8.032109 5.608943 5.933036 6.371552 4.607581 36 Na 7.675107 5.168074 5.052163 6.102693 4.387358 37 O 5.182096 3.608919 4.599151 3.671246 2.910884 38 H 5.899830 3.922378 4.761943 4.255162 2.997008 39 H 5.151802 4.657643 4.817699 5.596383 4.738965 40 H 6.549106 4.861923 5.722943 4.612352 4.134556 16 17 18 19 20 16 C 0.000000 17 C 1.543502 0.000000 18 H 2.155728 1.094558 0.000000 19 H 2.133302 1.093157 1.757525 0.000000 20 C 1.542995 2.563489 3.482144 2.694240 0.000000 21 H 2.137863 2.864646 3.743451 2.569786 1.091974 22 H 2.211943 2.765663 3.815796 2.897573 1.087512 23 H 2.185975 3.506611 4.317119 3.737630 1.091433 24 C 1.529999 2.529801 2.624737 2.819158 2.511483 25 H 2.130038 2.679599 2.786917 2.533742 2.800811 26 H 2.183595 3.488241 3.682622 3.757841 2.680325 27 H 2.178270 2.835548 2.500384 3.303966 3.467609 28 O 2.356262 3.506761 3.626544 4.382633 3.233905 29 H 4.934617 5.969419 5.747487 6.843317 5.832900 30 C 4.931490 5.720870 5.317836 6.631318 6.061178 31 H 5.347626 5.993249 5.598332 6.991100 6.478058 32 O 4.986801 4.904853 3.988649 5.689238 6.508707 33 C 5.283985 4.897719 3.977198 5.734220 6.798557 34 O 4.940511 4.570562 3.846825 5.533533 6.360249 35 O 6.267559 5.656086 4.657765 6.370096 7.786166 36 Na 6.694190 5.876546 5.127020 6.675157 8.047940 37 O 3.821310 4.484972 4.001632 5.348032 5.116661 38 H 4.259200 4.513246 3.783784 5.371839 5.713526 39 H 3.505777 2.149154 2.454468 2.500795 4.166765 40 H 5.813659 6.559702 6.048171 7.415195 6.977933 21 22 23 24 25 21 H 0.000000 22 H 1.761614 0.000000 23 H 1.768089 1.775190 0.000000 24 C 2.640763 3.478941 2.813135 0.000000 25 H 2.492518 3.738776 3.280632 1.091770 0.000000 26 H 2.824285 3.740000 2.547994 1.090466 1.768779 27 H 3.692104 4.345165 3.754834 1.089484 1.777988 28 O 4.092318 3.803544 3.057105 2.632031 3.712073 29 H 6.577333 6.481683 5.437473 4.603825 5.634890 30 C 6.781843 6.687702 5.855746 4.594058 5.582837 31 H 7.299901 6.954726 6.318046 5.285634 6.299207 32 O 6.991471 7.062350 6.833650 4.631892 5.225754 33 C 7.344529 7.167769 7.242345 5.277188 5.846939 34 O 7.046656 6.576510 6.787443 5.274899 5.960848 35 O 8.244308 8.121566 8.322505 6.229769 6.648807 36 Na 8.652491 8.074919 8.652551 7.171082 7.660296 37 O 5.742157 5.792309 5.103796 3.403730 4.337289 38 H 6.280313 6.315014 5.899300 3.902679 4.677140 39 H 4.527256 3.810481 5.135508 4.663605 4.779870 40 H 7.615514 7.671554 6.766185 5.264826 6.168679 26 27 28 29 30 26 H 0.000000 27 H 1.770145 0.000000 28 O 2.607734 2.601604 0.000000 29 H 4.287389 4.112931 2.718318 0.000000 30 C 4.517703 3.891985 2.908457 1.099171 0.000000 31 H 5.312912 4.611734 3.277358 1.775650 1.102145 32 O 5.209393 3.604799 4.287934 4.236182 3.222282 33 C 5.987322 4.365264 4.761632 5.038262 4.026340 34 O 5.964489 4.529222 4.297935 4.858809 3.960151 35 O 7.017119 5.310587 5.992325 6.255594 5.213419 36 Na 8.007797 6.476353 6.492056 7.158890 6.228115 37 O 3.555876 2.590041 2.289808 2.057306 1.398186 38 H 4.324213 2.930748 3.193247 3.109303 2.172343 39 H 5.600962 4.817570 5.026676 7.403427 7.024526 40 H 5.153632 4.459253 3.920751 1.767256 1.103511 31 32 33 34 35 31 H 0.000000 32 O 3.390889 0.000000 33 C 3.862822 1.326788 0.000000 34 O 3.554309 2.253500 1.278257 0.000000 35 O 5.041813 2.234293 1.277941 2.236877 0.000000 36 Na 5.717611 3.997005 2.670278 2.331587 2.341918 37 O 2.091331 2.408249 3.298164 3.350605 4.499213 38 H 2.506161 1.200166 2.148753 2.496153 3.303136 39 H 6.995487 5.790979 5.272329 4.692168 5.761783 40 H 1.776970 3.341353 4.305702 4.504181 5.352683 36 37 38 39 40 36 Na 0.000000 37 O 5.646138 0.000000 38 H 4.662646 1.216882 0.000000 39 H 5.189338 5.908990 5.667925 0.000000 40 H 6.649001 2.075772 2.538229 7.900397 0.000000 Symmetry turned off by external request. Stoichiometry C11H22NNaO5 Framework group C1[X(C11H22NNaO5)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4817396 0.2578240 0.2273826 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 536 basis functions, 838 primitive gaussians, 554 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1566.6496021481 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 536 RedAO= T NBF= 536 NBsUse= 536 1.00D-06 NBFU= 536 Initial guess read from the checkpoint file: FM142.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Error on total polarization charges = 0.02007 SCF Done: E(RB3LYP) = -1025.88127759 A.U. after 1 cycles Convg = 0.3370D-08 -V/T = 2.0041 Range of M.O.s used for correlation: 1 536 NBasis= 536 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 536 NOA= 73 NOB= 73 NVA= 463 NVB= 463 **** Warning!!: The largest alpha MO coefficient is 0.94248026D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76824523D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 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. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=5. 123 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 4.56D+02 1.46D+01. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 8.90D+01 1.60D+00. 120 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 1.13D+00 1.14D-01. 120 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 4.11D-03 6.03D-03. 120 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 8.30D-06 2.54D-04. 105 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.31D-08 1.07D-05. 19 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.12D-11 4.37D-07. 6 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.03D-12 1.14D-07. 5 vectors produced by pass 8 Test12= 3.38D-14 1.00D-09 XBig12= 1.11D-14 8.59D-09. 1 vectors produced by pass 9 Test12= 3.38D-14 1.00D-09 XBig12= 1.52D-16 1.08D-09. Inverted reduced A of dimension 739 with in-core refinement. Isotropic polarizability for W= 0.000000 270.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -38.39460 -19.23680 -19.07437 -19.07373 -19.05054 Alpha occ. eigenvalues -- -19.04960 -14.50185 -10.27776 -10.25555 -10.25272 Alpha occ. eigenvalues -- -10.19065 -10.18710 -10.18326 -10.18206 -10.18098 Alpha occ. eigenvalues -- -10.17951 -10.17224 -10.16514 -2.15292 -1.22507 Alpha occ. eigenvalues -- -1.09070 -1.09034 -1.08949 -1.04614 -0.96137 Alpha occ. eigenvalues -- -0.92790 -0.92051 -0.90284 -0.84693 -0.78944 Alpha occ. eigenvalues -- -0.74691 -0.71462 -0.70590 -0.69908 -0.64575 Alpha occ. eigenvalues -- -0.63612 -0.62277 -0.57144 -0.53476 -0.52850 Alpha occ. eigenvalues -- -0.51691 -0.51395 -0.48461 -0.46230 -0.45438 Alpha occ. eigenvalues -- -0.44986 -0.44525 -0.43220 -0.42486 -0.42257 Alpha occ. eigenvalues -- -0.41908 -0.41540 -0.41375 -0.41068 -0.40879 Alpha occ. eigenvalues -- -0.40110 -0.39653 -0.39094 -0.38458 -0.37460 Alpha occ. eigenvalues -- -0.36883 -0.35612 -0.35189 -0.34020 -0.33667 Alpha occ. eigenvalues -- -0.32261 -0.31205 -0.27350 -0.26460 -0.24741 Alpha occ. eigenvalues -- -0.24595 -0.23787 -0.21345 Alpha virt. eigenvalues -- -0.13663 -0.01315 -0.00089 0.00060 0.00237 Alpha virt. eigenvalues -- 0.01789 0.02211 0.02279 0.02413 0.03051 Alpha virt. eigenvalues -- 0.03189 0.03415 0.03495 0.03971 0.04532 Alpha virt. eigenvalues -- 0.04925 0.05038 0.05549 0.06041 0.06515 Alpha virt. eigenvalues -- 0.06672 0.07051 0.07373 0.08074 0.08513 Alpha virt. eigenvalues -- 0.08548 0.08802 0.09389 0.09470 0.09580 Alpha virt. eigenvalues -- 0.10070 0.10133 0.10481 0.11027 0.11335 Alpha virt. eigenvalues -- 0.11676 0.11811 0.12180 0.12560 0.12703 Alpha virt. eigenvalues -- 0.13200 0.13939 0.13978 0.14427 0.14783 Alpha virt. eigenvalues -- 0.15407 0.15556 0.15702 0.15902 0.16264 Alpha virt. eigenvalues -- 0.16576 0.16834 0.17111 0.17801 0.17937 Alpha virt. eigenvalues -- 0.18144 0.18956 0.19265 0.19569 0.19838 Alpha virt. eigenvalues -- 0.20368 0.20393 0.20969 0.21158 0.21417 Alpha virt. eigenvalues -- 0.21820 0.22313 0.22520 0.23074 0.23464 Alpha virt. eigenvalues -- 0.23503 0.24300 0.24828 0.25219 0.25532 Alpha virt. eigenvalues -- 0.26035 0.26124 0.26342 0.26525 0.26850 Alpha virt. eigenvalues -- 0.27074 0.27358 0.28096 0.28376 0.29062 Alpha virt. eigenvalues -- 0.29748 0.30161 0.30329 0.30837 0.31175 Alpha virt. eigenvalues -- 0.31539 0.31853 0.32375 0.32674 0.33145 Alpha virt. eigenvalues -- 0.33339 0.33994 0.34331 0.34560 0.34867 Alpha virt. eigenvalues -- 0.35793 0.36033 0.36349 0.37250 0.37945 Alpha virt. eigenvalues -- 0.38109 0.38761 0.39469 0.40095 0.40297 Alpha virt. eigenvalues -- 0.41090 0.41968 0.42759 0.43283 0.44668 Alpha virt. eigenvalues -- 0.45647 0.45994 0.46349 0.46674 0.47689 Alpha virt. eigenvalues -- 0.48535 0.49118 0.49661 0.50119 0.50703 Alpha virt. eigenvalues -- 0.50964 0.52184 0.52381 0.52624 0.53333 Alpha virt. eigenvalues -- 0.53726 0.54167 0.55016 0.56569 0.56810 Alpha virt. eigenvalues -- 0.57177 0.57680 0.58233 0.58683 0.58923 Alpha virt. eigenvalues -- 0.59755 0.60473 0.61104 0.62178 0.62432 Alpha virt. eigenvalues -- 0.62958 0.63664 0.64124 0.64296 0.64620 Alpha virt. eigenvalues -- 0.65680 0.65901 0.66813 0.67508 0.67968 Alpha virt. eigenvalues -- 0.68412 0.68450 0.69178 0.70004 0.71059 Alpha virt. eigenvalues -- 0.71739 0.72096 0.72984 0.73380 0.73796 Alpha virt. eigenvalues -- 0.74420 0.74808 0.75522 0.75853 0.76716 Alpha virt. eigenvalues -- 0.77439 0.78286 0.78643 0.79265 0.80134 Alpha virt. eigenvalues -- 0.80822 0.81847 0.82152 0.83375 0.85508 Alpha virt. eigenvalues -- 0.86548 0.87143 0.89286 0.92621 0.93217 Alpha virt. eigenvalues -- 0.94765 0.96809 0.97586 0.98208 1.01189 Alpha virt. eigenvalues -- 1.02591 1.04807 1.06753 1.08485 1.10218 Alpha virt. eigenvalues -- 1.11041 1.12124 1.13153 1.13540 1.14082 Alpha virt. eigenvalues -- 1.16181 1.16790 1.17267 1.18308 1.19423 Alpha virt. eigenvalues -- 1.20067 1.21129 1.22164 1.23117 1.24413 Alpha virt. eigenvalues -- 1.26170 1.26784 1.28741 1.29258 1.30490 Alpha virt. eigenvalues -- 1.31428 1.32082 1.33976 1.35200 1.37529 Alpha virt. eigenvalues -- 1.38267 1.38500 1.41415 1.42896 1.44014 Alpha virt. eigenvalues -- 1.44632 1.45093 1.45583 1.46749 1.48135 Alpha virt. eigenvalues -- 1.48419 1.48735 1.49511 1.49950 1.51544 Alpha virt. eigenvalues -- 1.51959 1.53671 1.54796 1.55383 1.56202 Alpha virt. eigenvalues -- 1.56853 1.57305 1.57880 1.58848 1.59109 Alpha virt. eigenvalues -- 1.60606 1.61243 1.61987 1.63026 1.63560 Alpha virt. eigenvalues -- 1.64154 1.65609 1.66169 1.66317 1.67217 Alpha virt. eigenvalues -- 1.68282 1.68619 1.69500 1.70198 1.70682 Alpha virt. eigenvalues -- 1.71403 1.71888 1.72523 1.72830 1.73639 Alpha virt. eigenvalues -- 1.74263 1.75196 1.76190 1.77488 1.77685 Alpha virt. eigenvalues -- 1.79615 1.80053 1.80580 1.81476 1.82079 Alpha virt. eigenvalues -- 1.83441 1.84520 1.86670 1.87431 1.88176 Alpha virt. eigenvalues -- 1.88257 1.89203 1.90640 1.90798 1.91839 Alpha virt. eigenvalues -- 1.92208 1.94537 1.96713 1.99554 2.01695 Alpha virt. eigenvalues -- 2.02955 2.03294 2.05597 2.07986 2.09655 Alpha virt. eigenvalues -- 2.10948 2.11501 2.11772 2.14551 2.14747 Alpha virt. eigenvalues -- 2.16758 2.17376 2.18531 2.19462 2.21434 Alpha virt. eigenvalues -- 2.21952 2.23378 2.25674 2.26128 2.27628 Alpha virt. eigenvalues -- 2.30185 2.30701 2.31927 2.36049 2.39186 Alpha virt. eigenvalues -- 2.39774 2.40141 2.43258 2.43541 2.46396 Alpha virt. eigenvalues -- 2.47375 2.48613 2.48955 2.49601 2.50528 Alpha virt. eigenvalues -- 2.51007 2.51598 2.53682 2.54284 2.54771 Alpha virt. eigenvalues -- 2.55594 2.56066 2.56917 2.57508 2.59599 Alpha virt. eigenvalues -- 2.60154 2.60718 2.61618 2.63119 2.63941 Alpha virt. eigenvalues -- 2.64769 2.65246 2.66287 2.67344 2.68454 Alpha virt. eigenvalues -- 2.71115 2.71806 2.72098 2.74747 2.76002 Alpha virt. eigenvalues -- 2.77235 2.79062 2.80038 2.81730 2.83118 Alpha virt. eigenvalues -- 2.83715 2.85743 2.86670 2.88462 2.88998 Alpha virt. eigenvalues -- 2.89802 2.90170 2.90533 2.92034 2.93416 Alpha virt. eigenvalues -- 2.94240 2.94850 2.96343 2.96696 2.99480 Alpha virt. eigenvalues -- 3.00705 3.02030 3.03150 3.04954 3.08255 Alpha virt. eigenvalues -- 3.10738 3.11277 3.12331 3.14145 3.17562 Alpha virt. eigenvalues -- 3.20192 3.23785 3.24282 3.24914 3.27076 Alpha virt. eigenvalues -- 3.27742 3.28707 3.30179 3.31374 3.33671 Alpha virt. eigenvalues -- 3.36826 3.37952 3.40179 3.48164 3.48788 Alpha virt. eigenvalues -- 3.59353 3.66328 3.67663 3.68282 3.72608 Alpha virt. eigenvalues -- 3.76308 3.77117 3.77961 3.78845 3.79569 Alpha virt. eigenvalues -- 3.80856 3.81538 3.81731 3.81873 3.84115 Alpha virt. eigenvalues -- 3.84530 3.87114 3.88854 3.90065 3.98749 Alpha virt. eigenvalues -- 4.03100 4.12911 4.14064 4.15262 4.15531 Alpha virt. eigenvalues -- 4.18300 4.27433 4.29425 4.32442 4.34964 Alpha virt. eigenvalues -- 4.52305 4.61812 4.66954 4.71608 4.81814 Alpha virt. eigenvalues -- 5.06163 5.12044 5.12436 5.13294 5.15050 Alpha virt. eigenvalues -- 5.17074 5.20394 5.25077 5.28264 5.37818 Alpha virt. eigenvalues -- 5.58020 5.78376 5.93268 5.95700 6.07876 Alpha virt. eigenvalues -- 23.71895 23.79490 23.84678 23.89827 23.93672 Alpha virt. eigenvalues -- 23.95089 23.96364 23.97953 23.98377 24.00045 Alpha virt. eigenvalues -- 24.02083 35.46486 49.91857 49.94156 49.98284 Alpha virt. eigenvalues -- 50.02274 50.04584 96.47663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.028470 -1.973157 0.557953 0.002966 0.022676 -0.164825 2 C -1.973157 14.311947 -4.150268 -0.052384 -0.047217 1.189924 3 C 0.557953 -4.150268 10.178015 0.372530 0.391758 -1.655653 4 H 0.002966 -0.052384 0.372530 0.469290 -0.022678 0.009838 5 H 0.022676 -0.047217 0.391758 -0.022678 0.500677 -0.012392 6 C -0.164825 1.189924 -1.655653 0.009838 -0.012392 7.189958 7 H -0.010178 0.005687 -0.030186 0.004936 -0.006814 0.431458 8 C -0.086242 -0.059413 -1.065383 -0.034001 0.019236 0.084288 9 H 0.028444 -0.099490 0.001293 0.000322 0.002223 0.005181 10 H -0.023906 0.074055 -0.029352 -0.000390 -0.000819 0.028841 11 H 0.007335 -0.012545 0.036159 -0.000302 -0.000085 -0.013267 12 C 0.295609 -1.614587 0.641358 0.065654 -0.018696 -0.186717 13 H 0.040358 -0.195632 0.022705 -0.001002 0.001409 0.000270 14 H -0.037338 0.080036 0.034047 0.000075 -0.000473 -0.003277 15 H 0.030317 -0.092101 -0.012108 0.005958 -0.000237 -0.007291 16 C -1.532733 -1.486744 0.837940 -0.051071 -0.007158 0.204053 17 C 0.385801 0.180062 0.040791 0.009388 0.008537 -0.952355 18 H -0.004474 -0.021632 -0.014385 0.004591 0.000064 -0.006251 19 H 0.019807 0.001507 0.012972 -0.000068 -0.000227 -0.043460 20 C -0.067170 -0.261476 0.240277 -0.012419 -0.001958 -0.096461 21 H 0.028298 0.005574 -0.004855 0.000016 -0.000004 0.009464 22 H -0.024199 0.012219 -0.016482 -0.000176 0.000020 0.030231 23 H 0.000800 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0.254873 -0.152031 -0.122503 0.016161 33 C -0.002246 0.254873 4.953357 0.262311 0.308881 -0.074802 34 O 0.000546 -0.152031 0.262311 8.575427 -0.158899 0.068831 35 O 0.000184 -0.122503 0.308881 -0.158899 8.552211 0.031725 36 Na -0.000262 0.016161 -0.074802 0.068831 0.031725 10.119758 37 O -0.084226 -0.076886 0.032978 0.021036 -0.000620 0.001809 38 H 0.005404 0.110002 -0.023433 0.001057 -0.000326 -0.000851 39 H 0.000000 0.000036 0.000138 0.000109 0.000014 -0.000250 40 H -0.050196 0.004435 -0.000335 -0.000511 0.000070 0.000060 37 38 39 40 1 N 0.122537 -0.003063 -0.002139 -0.001280 2 C -0.165703 0.019455 0.025317 -0.000378 3 C 0.015730 -0.009194 -0.076654 -0.000233 4 H 0.000854 0.000083 -0.006965 0.000002 5 H -0.000076 0.000011 -0.004354 0.000000 6 C -0.001008 0.002225 0.465246 0.000014 7 H 0.000042 0.000001 -0.029848 0.000000 8 C 0.023067 0.002345 0.000092 0.000728 9 H 0.000054 0.000000 -0.000058 0.000000 10 H 0.000042 0.000001 -0.000130 0.000000 11 H 0.000152 -0.000003 0.000027 0.000001 12 C 0.055790 -0.009000 -0.002217 0.000855 13 H 0.000915 -0.000067 -0.000016 0.000000 14 H 0.000840 0.000207 0.000011 0.000084 15 H 0.005124 -0.000049 -0.000036 0.000264 16 C -0.049138 -0.002931 0.023120 -0.002030 17 C 0.010284 -0.002953 -0.068539 0.000009 18 H -0.000543 0.000140 -0.006237 0.000000 19 H -0.000122 0.000015 -0.003783 0.000000 20 C 0.005017 0.000342 0.004461 0.000109 21 H 0.000041 -0.000001 -0.000063 0.000000 22 H 0.000042 0.000001 -0.000161 0.000000 23 H 0.000081 0.000001 0.000021 0.000000 24 C 0.022588 0.003395 -0.003402 0.001769 25 H 0.000402 0.000009 -0.000032 0.000000 26 H 0.000651 0.000019 0.000009 0.000010 27 H -0.012262 0.002107 -0.000016 -0.000212 28 O -0.107501 0.004256 -0.000086 -0.000233 29 H -0.054394 0.002444 0.000000 -0.038958 30 C 0.025503 0.007266 -0.000019 0.401550 31 H -0.084226 0.005404 0.000000 -0.050196 32 O -0.076886 0.110002 0.000036 0.004435 33 C 0.032978 -0.023433 0.000138 -0.000335 34 O 0.021036 0.001057 0.000109 -0.000511 35 O -0.000620 -0.000326 0.000014 0.000070 36 Na 0.001809 -0.000851 -0.000250 0.000060 37 O 8.762543 0.128999 0.000001 -0.052434 38 H 0.128999 0.242750 -0.000001 -0.010039 39 H 0.000001 -0.000001 0.503453 0.000000 40 H -0.052434 -0.010039 0.000000 0.626602 Mulliken atomic charges: 1 1 N 0.085659 2 C 0.226644 3 C -0.306661 4 H 0.231611 5 H 0.176896 6 C -0.423613 7 H 0.168100 8 C -0.521234 9 H 0.184746 10 H 0.166249 11 H 0.182763 12 C -0.701830 13 H 0.169099 14 H 0.173012 15 H 0.235266 16 C -0.061127 17 C -0.236981 18 H 0.189334 19 H 0.184847 20 C -0.506482 21 H 0.184958 22 H 0.162980 23 H 0.183384 24 C -0.531498 25 H 0.176100 26 H 0.176022 27 H 0.204340 28 O 0.389808 29 H 0.123281 30 C -0.281382 31 H 0.110447 32 O -0.648028 33 C 0.317693 34 O -0.622844 35 O -0.606877 36 Na 0.844930 37 O -0.632211 38 H 0.529375 39 H 0.182949 40 H 0.120274 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.085659 2 C 0.226644 3 C 0.101847 6 C -0.072563 8 C 0.012523 12 C -0.124453 16 C -0.061127 17 C 0.137200 20 C 0.024840 24 C 0.024964 28 O 0.389808 30 C 0.072620 32 O -0.118654 33 C 0.317693 34 O -0.622844 35 O -0.606877 36 Na 0.844930 37 O -0.632211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.182682 2 C 0.261582 3 C 0.059618 4 H 0.035488 5 H -0.025851 6 C 0.093617 7 H -0.030516 8 C 0.054747 9 H -0.017160 10 H 0.005936 11 H 0.005242 12 C -0.057425 13 H 0.017272 14 H 0.000280 15 H 0.095279 16 C 0.273865 17 C 0.076680 18 H -0.021752 19 H -0.019932 20 C 0.042538 21 H -0.018141 22 H 0.007754 23 H 0.009061 24 C -0.028931 25 H 0.022618 26 H 0.003267 27 H 0.039381 28 O 0.418938 29 H -0.072669 30 C 0.664160 31 H -0.118557 32 O -1.396511 33 C 2.043686 34 O -1.279203 35 O -1.404068 36 Na 0.974650 37 O -1.316731 38 H 0.976032 39 H -0.032920 40 H -0.158643 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.182682 2 C 0.261582 3 C 0.069255 4 H 0.000000 5 H 0.000000 6 C 0.030181 7 H 0.000000 8 C 0.048765 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.055406 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.273865 17 C 0.034996 18 H 0.000000 19 H 0.000000 20 C 0.041213 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.036336 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.418938 29 H 0.000000 30 C 0.314292 31 H 0.000000 32 O -0.420479 33 C 2.043686 34 O -1.279203 35 O -1.404068 36 Na 0.974650 37 O -1.316731 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 6736.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9968 Y= -10.9516 Z= 8.2678 Tot= 18.9000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0612 YY= -106.5442 ZZ= -99.3839 XY= 43.4194 XZ= -6.5852 YZ= 32.1401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7315 YY= 8.7856 ZZ= 15.9459 XY= 43.4194 XZ= -6.5852 YZ= 32.1401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 656.5711 YYY= -19.9821 ZZZ= 9.0902 XYY= 290.1625 XXY= -38.9690 XXZ= 34.3856 XZZ= 198.7303 YZZ= 17.9445 YYZ= 115.4638 XYZ= -10.8251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3876.7026 YYYY= -3708.2070 ZZZZ= -1226.1453 XXXY= 206.4093 XXXZ= -166.3009 YYYX= 570.0730 YYYZ= 447.2356 ZZZX= -36.6125 ZZZY= 1.3846 XXYY= -1311.9335 XXZZ= -847.3576 YYZZ= -700.8383 XXYZ= 39.9741 YYXZ= -33.9846 ZZXY= 93.9632 N-N= 1.566649602148D+03 E-N=-5.545870406369D+03 KE= 1.021731616713D+03 Exact polarizability: 269.553 -44.498 315.380 9.138 -12.176 226.680 Approx polarizability: 287.218 -53.457 343.337 14.485 -22.872 234.376 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -968.4591 -5.3891 0.0007 0.0010 0.0010 10.6103 Low frequencies --- 15.0904 26.1299 31.6814 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 401.6462694 636.0754100 265.6244213 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -968.4590 24.0401 30.8638 Red. masses -- 1.1225 5.9081 4.0309 Frc consts -- 0.6203 0.0020 0.0023 IR Inten -- 8389.9031 1.6775 3.5673 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 -0.02 0.02 0.01 0.02 0.03 -0.02 2 6 0.00 0.00 -0.01 -0.04 0.02 0.02 -0.02 -0.03 0.02 3 6 0.00 0.00 0.00 -0.08 0.12 0.05 0.03 -0.11 0.10 4 1 0.00 0.00 0.00 -0.15 0.12 0.09 0.10 -0.09 0.13 5 1 0.01 0.00 0.00 -0.08 0.13 0.05 -0.01 -0.17 0.12 6 6 0.00 0.00 0.00 -0.04 0.22 0.03 0.05 -0.11 0.11 7 1 0.00 0.00 0.00 0.03 0.23 0.00 -0.03 -0.13 0.08 8 6 0.00 0.00 0.00 0.05 0.01 -0.03 -0.14 -0.06 -0.01 9 1 0.00 -0.01 0.00 0.04 0.00 -0.02 -0.17 -0.10 0.01 10 1 0.00 0.00 0.00 0.09 0.08 -0.05 -0.16 -0.09 0.00 11 1 0.00 0.00 0.00 0.08 -0.05 -0.05 -0.18 0.01 -0.05 12 6 0.00 0.00 0.00 -0.10 -0.06 0.04 -0.02 0.00 -0.01 13 1 0.00 0.00 0.00 -0.11 -0.06 0.05 -0.05 -0.05 0.02 14 1 0.00 0.00 0.00 -0.07 -0.13 0.02 -0.06 0.05 -0.06 15 1 -0.01 -0.01 0.00 -0.16 -0.06 0.08 0.06 0.02 0.00 16 6 0.00 0.00 0.01 0.01 0.10 0.00 0.06 0.07 -0.01 17 6 0.00 0.00 0.00 -0.04 0.20 0.03 0.10 0.00 0.08 18 1 0.00 0.00 0.00 -0.11 0.19 0.06 0.18 0.02 0.12 19 1 0.01 0.00 0.00 0.00 0.26 0.02 0.12 0.01 0.08 20 6 0.00 0.00 0.00 0.12 0.11 -0.04 -0.03 0.07 -0.08 21 1 0.00 -0.01 0.00 0.14 0.16 -0.05 0.02 0.10 -0.08 22 1 0.00 0.00 0.00 0.14 0.15 -0.05 -0.09 -0.01 -0.05 23 1 0.00 0.00 0.00 0.15 0.04 -0.05 -0.07 0.11 -0.16 24 6 0.00 0.00 0.00 -0.01 0.07 0.01 0.13 0.18 -0.03 25 1 0.00 0.00 0.00 0.01 0.13 0.01 0.16 0.21 -0.01 26 1 0.00 0.00 0.00 0.03 0.00 -0.02 0.10 0.23 -0.10 27 1 0.00 0.00 0.01 -0.09 0.05 0.03 0.18 0.19 0.02 28 8 -0.02 0.02 0.00 -0.03 -0.03 0.00 0.02 0.00 -0.04 29 1 -0.07 0.01 0.04 -0.09 0.05 0.08 0.05 -0.05 0.21 30 6 0.01 -0.02 -0.01 -0.04 0.02 0.08 0.00 -0.03 0.15 31 1 -0.02 0.01 0.01 0.01 0.00 0.07 0.05 0.00 0.12 32 8 -0.02 -0.02 -0.01 0.06 -0.13 -0.06 -0.09 0.00 0.03 33 6 0.04 0.01 0.04 0.04 -0.12 -0.04 -0.04 -0.01 -0.04 34 8 -0.01 0.00 -0.01 -0.08 -0.02 0.06 0.03 -0.02 -0.06 35 8 -0.02 -0.01 -0.01 0.15 -0.21 -0.13 -0.06 0.00 -0.07 36 11 0.00 0.00 0.00 0.07 -0.16 -0.06 0.03 0.02 -0.13 37 8 -0.02 -0.03 0.02 -0.07 -0.03 0.05 -0.05 -0.01 0.08 38 1 0.56 0.80 -0.13 -0.02 -0.07 0.00 -0.07 -0.01 0.05 39 1 0.00 0.00 0.00 -0.07 0.29 0.06 0.09 -0.16 0.17 40 1 0.01 -0.01 -0.01 -0.01 0.07 0.10 -0.06 -0.07 0.18 4 5 6 A A A Frequencies -- 47.5378 56.3290 72.0189 Red. masses -- 8.6954 6.2444 6.9063 Frc consts -- 0.0116 0.0117 0.0211 IR Inten -- 27.0291 8.6059 4.8415 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 0.02 0.05 0.10 0.03 0.02 0.02 -0.03 2 6 0.01 0.05 0.02 0.09 0.09 0.00 0.02 0.05 -0.03 3 6 0.01 0.06 0.01 0.13 0.00 -0.04 0.03 0.00 -0.06 4 1 0.00 0.06 0.00 0.19 0.00 -0.08 0.06 0.00 -0.11 5 1 0.01 0.08 0.02 0.14 -0.01 -0.05 0.02 0.04 -0.05 6 6 0.02 0.05 0.02 0.07 -0.09 -0.04 0.03 -0.09 -0.02 7 1 0.03 0.06 0.04 -0.01 -0.11 -0.01 -0.02 -0.09 0.04 8 6 0.03 0.06 0.04 0.02 0.09 0.03 -0.02 0.06 0.01 9 1 0.02 0.08 0.04 0.06 0.09 0.02 0.01 0.07 0.00 10 1 0.04 0.06 0.05 -0.03 0.04 0.02 -0.05 0.02 0.01 11 1 0.04 0.05 0.03 -0.01 0.16 0.07 -0.03 0.09 0.03 12 6 0.00 0.05 0.01 0.17 0.16 0.01 0.04 0.09 -0.05 13 1 0.00 0.08 0.00 0.20 0.16 -0.02 0.04 0.07 -0.05 14 1 0.01 0.03 0.02 0.16 0.20 0.06 0.02 0.12 -0.05 15 1 -0.02 0.04 -0.01 0.19 0.15 -0.02 0.07 0.09 -0.05 16 6 0.03 0.00 0.03 0.00 0.06 0.01 0.01 -0.02 -0.03 17 6 0.02 0.02 0.02 0.06 -0.06 -0.02 0.05 -0.10 -0.03 18 1 0.00 0.01 0.00 0.14 -0.04 -0.04 0.12 -0.10 -0.08 19 1 0.02 0.01 0.03 0.01 -0.12 -0.02 0.04 -0.17 -0.01 20 6 0.05 0.00 0.07 -0.13 0.05 0.01 -0.09 -0.03 -0.01 21 1 0.05 -0.02 0.08 -0.16 0.02 0.01 -0.09 -0.06 0.00 22 1 0.06 0.03 0.07 -0.16 -0.02 0.01 -0.12 -0.07 0.01 23 1 0.06 0.00 0.09 -0.18 0.13 0.02 -0.12 0.03 -0.01 24 6 0.02 -0.04 0.02 0.01 0.14 0.03 0.04 0.03 -0.04 25 1 0.03 -0.05 0.02 -0.01 0.10 0.02 0.04 -0.01 -0.03 26 1 0.04 -0.06 0.03 -0.03 0.21 0.04 0.00 0.08 -0.04 27 1 0.00 -0.04 0.00 0.09 0.16 0.04 0.10 0.04 -0.05 28 8 0.02 0.05 0.00 0.05 0.09 0.06 0.02 0.00 -0.03 29 1 -0.01 -0.19 -0.27 0.00 0.02 0.10 -0.02 -0.24 -0.16 30 6 -0.13 -0.11 -0.22 -0.04 0.04 0.00 -0.13 -0.17 -0.09 31 1 -0.28 -0.06 -0.19 0.00 0.12 -0.04 -0.27 -0.15 -0.05 32 8 -0.23 0.21 0.18 0.00 -0.05 -0.12 -0.04 0.00 0.14 33 6 -0.09 0.06 0.07 -0.03 -0.08 -0.07 -0.02 0.02 0.10 34 8 0.02 -0.10 -0.07 -0.10 -0.11 -0.06 -0.19 0.23 0.30 35 8 -0.08 0.06 0.12 0.02 -0.10 -0.01 0.17 -0.17 -0.13 36 11 0.21 -0.32 -0.14 -0.16 -0.20 0.15 0.07 0.08 -0.03 37 8 -0.01 0.03 -0.10 -0.09 0.02 -0.05 -0.02 -0.03 0.02 38 1 -0.11 0.12 0.03 -0.05 0.00 -0.09 -0.07 -0.01 0.13 39 1 0.01 0.07 0.01 0.11 -0.17 -0.06 0.06 -0.14 -0.03 40 1 -0.19 -0.22 -0.30 -0.09 -0.02 -0.01 -0.18 -0.26 -0.15 7 8 9 A A A Frequencies -- 74.4568 93.0881 96.4803 Red. masses -- 3.4431 5.3767 1.8351 Frc consts -- 0.0112 0.0275 0.0101 IR Inten -- 5.1650 33.2742 16.1575 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.07 -0.02 0.03 -0.02 -0.01 0.01 0.00 2 6 0.04 -0.06 0.05 -0.03 0.12 -0.03 -0.01 0.00 0.00 3 6 0.04 -0.07 0.05 -0.02 0.08 -0.05 0.00 0.00 0.00 4 1 0.06 -0.06 0.11 0.01 0.08 -0.08 0.00 0.00 0.03 5 1 0.07 -0.13 0.03 -0.02 0.09 -0.04 0.00 -0.03 0.00 6 6 0.00 -0.02 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.01 7 1 -0.01 -0.03 -0.07 -0.06 0.02 0.01 0.00 0.02 -0.03 8 6 0.04 -0.09 -0.02 -0.07 0.16 0.07 -0.02 0.00 -0.01 9 1 0.07 -0.14 -0.02 -0.05 0.22 0.05 -0.03 -0.01 0.00 10 1 0.02 -0.07 -0.06 -0.11 0.09 0.10 -0.01 0.00 0.00 11 1 0.03 -0.08 -0.01 -0.10 0.21 0.13 -0.02 0.00 -0.02 12 6 0.08 -0.09 0.11 -0.04 0.20 -0.10 0.00 0.00 0.00 13 1 0.11 -0.12 0.09 -0.05 0.25 -0.10 0.00 -0.01 0.00 14 1 0.08 -0.08 0.12 -0.05 0.23 -0.08 -0.01 0.00 0.00 15 1 0.07 -0.07 0.14 0.00 0.17 -0.17 0.00 0.00 0.00 16 6 -0.04 0.07 0.03 -0.01 0.04 -0.03 -0.01 0.00 0.00 17 6 -0.04 0.07 0.03 -0.01 0.02 -0.03 -0.02 0.03 0.00 18 1 -0.04 0.08 0.10 0.01 0.02 -0.04 -0.04 0.03 0.01 19 1 -0.07 0.12 -0.01 -0.01 0.00 -0.02 -0.02 0.05 -0.01 20 6 -0.05 0.07 -0.06 -0.03 0.04 -0.02 0.02 0.01 0.01 21 1 -0.08 0.12 -0.09 0.02 0.03 0.00 0.02 0.00 0.01 22 1 -0.04 0.02 -0.10 -0.08 0.03 0.03 0.04 0.03 0.01 23 1 -0.05 0.06 -0.07 -0.06 0.06 -0.06 0.04 -0.01 0.02 24 6 -0.07 0.13 0.08 0.00 0.05 -0.03 -0.02 -0.03 0.00 25 1 -0.08 0.22 0.06 0.00 0.05 -0.03 -0.02 -0.03 0.00 26 1 -0.06 0.11 0.05 -0.01 0.06 -0.04 -0.01 -0.04 0.01 27 1 -0.10 0.12 0.17 0.00 0.05 -0.03 -0.03 -0.03 -0.02 28 8 0.00 -0.01 0.11 -0.04 -0.10 -0.01 0.00 0.04 -0.01 29 1 -0.20 0.02 -0.40 -0.22 -0.02 -0.24 0.32 -0.21 0.38 30 6 -0.10 -0.02 -0.23 -0.06 -0.09 -0.04 -0.04 -0.05 -0.01 31 1 -0.25 -0.12 -0.15 -0.10 -0.28 0.03 -0.11 0.44 -0.15 32 8 0.02 -0.03 -0.01 0.08 -0.19 0.08 -0.04 0.03 0.06 33 6 0.02 -0.02 -0.02 0.06 -0.12 0.06 0.05 -0.04 -0.02 34 8 0.04 -0.01 -0.02 0.19 -0.15 0.00 0.09 -0.07 -0.05 35 8 0.00 -0.01 -0.02 -0.08 -0.02 0.11 0.07 -0.06 -0.05 36 11 0.00 0.08 -0.03 0.06 0.08 0.00 -0.03 0.06 0.05 37 8 0.03 -0.04 -0.05 0.01 -0.15 0.04 -0.02 0.01 0.00 38 1 0.02 -0.03 -0.02 0.05 -0.20 0.08 -0.04 0.02 0.03 39 1 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.03 -0.01 40 1 0.03 0.07 -0.30 0.11 0.08 -0.01 -0.33 -0.47 -0.25 10 11 12 A A A Frequencies -- 104.1935 115.9083 128.7444 Red. masses -- 2.2192 2.6317 5.6031 Frc consts -- 0.0142 0.0208 0.0547 IR Inten -- 11.0596 1.3273 20.6968 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 -0.02 3 6 0.00 0.00 0.00 -0.08 0.14 -0.04 0.05 -0.03 0.01 4 1 -0.01 0.00 -0.01 -0.18 0.09 -0.18 0.07 -0.02 0.04 5 1 0.00 0.01 0.00 -0.10 0.31 -0.01 0.05 -0.08 0.01 6 6 0.00 -0.01 0.01 0.00 0.02 0.07 0.05 -0.01 -0.01 7 1 -0.01 -0.01 0.01 0.01 0.05 0.20 0.07 0.00 -0.02 8 6 0.01 0.00 -0.01 0.17 0.02 -0.04 0.00 -0.05 -0.08 9 1 0.02 -0.01 -0.01 0.19 0.04 -0.05 -0.08 -0.09 -0.04 10 1 0.00 0.00 -0.02 0.23 0.11 -0.08 0.04 -0.01 -0.05 11 1 0.01 0.00 0.00 0.23 -0.10 -0.02 0.00 -0.06 -0.17 12 6 0.00 -0.01 0.01 -0.07 -0.10 0.04 0.06 -0.05 0.03 13 1 0.00 -0.02 0.02 -0.08 -0.08 0.04 0.06 -0.11 0.04 14 1 0.00 -0.01 0.01 -0.03 -0.20 0.02 0.04 -0.04 0.00 15 1 0.01 0.00 0.03 -0.17 -0.10 0.08 0.08 -0.02 0.09 16 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.04 -0.02 0.01 17 6 0.00 -0.01 0.00 0.06 -0.13 0.01 0.04 -0.02 -0.01 18 1 0.01 -0.01 0.00 0.14 -0.15 -0.14 0.04 -0.02 -0.02 19 1 0.00 -0.02 0.01 0.09 -0.27 0.10 0.04 -0.03 -0.01 20 6 -0.03 0.01 -0.01 -0.15 -0.03 -0.01 0.07 -0.02 0.11 21 1 -0.03 0.01 -0.02 -0.17 -0.06 -0.01 0.00 -0.08 0.11 22 1 -0.03 -0.01 -0.02 -0.19 -0.11 0.00 0.12 0.03 0.07 23 1 -0.04 0.02 -0.02 -0.20 0.06 -0.02 0.09 -0.03 0.20 24 6 0.00 0.03 0.00 0.06 0.09 -0.01 0.05 -0.12 -0.03 25 1 0.00 0.03 0.00 0.08 0.07 0.00 0.05 -0.22 -0.02 26 1 -0.01 0.04 0.00 0.02 0.16 -0.05 0.04 -0.10 0.03 27 1 0.01 0.03 0.01 0.15 0.11 0.01 0.07 -0.10 -0.14 28 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.13 -0.04 29 1 0.31 -0.09 0.43 -0.01 0.01 0.01 -0.36 0.24 -0.05 30 6 0.01 0.03 -0.02 -0.02 0.01 0.00 -0.20 0.16 0.02 31 1 -0.02 0.55 -0.18 -0.02 0.03 0.00 -0.05 -0.02 0.04 32 8 0.10 -0.11 -0.08 -0.01 0.01 0.02 0.04 -0.08 0.02 33 6 -0.03 0.01 0.04 0.01 -0.02 0.00 0.01 -0.09 0.07 34 8 -0.06 0.05 0.07 0.04 -0.05 -0.03 0.01 -0.10 0.05 35 8 -0.10 0.07 0.10 0.01 -0.01 0.00 -0.02 -0.06 0.10 36 11 0.06 -0.02 -0.06 0.00 0.03 0.00 0.05 0.11 -0.06 37 8 0.00 -0.03 -0.03 -0.01 0.01 0.01 -0.31 0.11 -0.11 38 1 0.04 -0.08 -0.05 -0.01 0.01 0.01 -0.09 0.05 -0.03 39 1 0.00 -0.01 0.00 0.00 0.02 0.05 0.04 0.01 -0.01 40 1 -0.24 -0.36 -0.29 -0.02 0.01 -0.01 -0.11 0.34 0.19 13 14 15 A A A Frequencies -- 142.2006 169.7577 186.9221 Red. masses -- 3.3214 4.8576 2.9713 Frc consts -- 0.0396 0.0825 0.0612 IR Inten -- 13.5571 41.2197 63.7554 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.07 0.01 0.00 -0.03 0.02 0.00 -0.09 0.03 2 6 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 3 6 -0.01 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 -0.01 0.02 0.04 0.01 0.00 -0.01 -0.03 -0.01 -0.06 5 1 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 0.06 0.00 6 6 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 7 1 -0.01 0.03 0.00 -0.03 -0.02 0.00 -0.04 -0.04 0.03 8 6 -0.03 -0.01 -0.05 0.01 0.03 0.05 0.05 0.03 0.10 9 1 -0.05 -0.06 -0.04 0.10 0.06 0.01 0.37 0.08 -0.03 10 1 -0.02 0.01 -0.06 -0.06 -0.01 0.02 -0.19 -0.09 -0.06 11 1 -0.03 -0.01 -0.09 0.00 0.07 0.15 0.01 0.13 0.43 12 6 0.00 -0.02 0.06 0.00 0.04 -0.01 -0.02 0.02 -0.02 13 1 -0.01 -0.12 0.08 0.00 0.05 -0.01 -0.05 0.04 -0.01 14 1 -0.02 0.00 0.00 0.00 0.04 0.00 -0.04 0.05 -0.04 15 1 0.06 0.02 0.13 0.01 0.03 -0.02 0.01 0.02 -0.05 16 6 -0.03 0.02 0.02 -0.01 0.00 0.00 0.01 -0.03 -0.01 17 6 -0.03 0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 18 1 -0.03 0.01 0.00 -0.02 0.01 0.03 -0.01 -0.01 0.04 19 1 -0.03 0.01 0.01 -0.02 0.03 -0.01 0.00 0.01 0.01 20 6 -0.06 0.02 0.05 0.00 0.01 -0.05 0.05 -0.02 -0.12 21 1 -0.13 -0.01 0.04 0.02 0.04 -0.06 -0.01 0.06 -0.17 22 1 -0.02 0.02 0.01 -0.01 -0.02 -0.05 0.12 -0.04 -0.21 23 1 -0.05 0.04 0.12 0.00 -0.01 -0.09 0.09 -0.08 -0.09 24 6 -0.03 0.01 0.01 -0.02 0.04 0.02 -0.03 0.04 0.05 25 1 -0.04 -0.04 0.01 0.00 0.13 0.01 0.01 0.28 0.03 26 1 -0.04 0.02 0.04 0.01 0.00 -0.03 0.05 -0.08 -0.08 27 1 -0.01 0.01 -0.02 -0.07 0.02 0.10 -0.17 -0.01 0.23 28 8 0.00 0.16 -0.02 -0.01 -0.06 0.02 0.00 -0.11 0.02 29 1 0.22 -0.32 -0.07 0.14 0.27 0.24 0.04 -0.10 0.09 30 6 0.15 -0.27 0.06 0.24 0.18 -0.02 -0.04 -0.06 0.05 31 1 0.32 -0.49 0.08 0.48 0.30 -0.13 0.10 -0.10 0.02 32 8 0.04 -0.02 -0.03 -0.13 0.07 0.11 0.02 0.02 -0.03 33 6 0.01 -0.01 0.00 -0.05 -0.08 0.09 0.02 0.04 -0.02 34 8 0.00 -0.02 0.01 -0.10 -0.13 0.06 0.03 0.05 -0.02 35 8 0.01 0.00 0.04 0.05 -0.15 0.07 0.01 0.04 -0.02 36 11 0.01 0.02 -0.02 -0.02 0.08 -0.09 0.07 0.01 0.06 37 8 0.00 -0.01 -0.17 0.05 -0.07 -0.21 -0.17 0.07 -0.14 38 1 -0.02 -0.06 -0.06 0.05 -0.01 -0.13 -0.04 0.11 -0.06 39 1 -0.03 0.04 0.00 0.00 -0.03 0.00 0.01 -0.06 0.02 40 1 0.05 -0.21 0.37 0.25 0.21 0.01 -0.16 -0.08 0.22 16 17 18 A A A Frequencies -- 194.2103 207.4506 238.4842 Red. masses -- 1.1618 6.1609 1.4365 Frc consts -- 0.0258 0.1562 0.0481 IR Inten -- 6.7880 15.7870 23.5950 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 2 6 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 3 6 0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 4 1 0.03 -0.01 0.02 0.03 0.01 0.05 -0.02 -0.01 -0.04 5 1 0.02 -0.04 0.00 0.01 -0.03 0.01 -0.01 0.04 0.00 6 6 0.00 -0.01 -0.01 0.01 0.03 0.00 -0.02 -0.03 0.01 7 1 -0.01 -0.02 -0.04 0.04 0.04 -0.01 -0.07 -0.04 0.01 8 6 0.04 0.01 0.05 -0.01 -0.02 -0.08 0.04 0.02 0.05 9 1 -0.28 0.07 0.17 -0.21 -0.08 0.00 0.34 0.04 -0.07 10 1 0.31 0.12 0.26 0.14 0.07 0.01 -0.18 -0.09 -0.10 11 1 0.11 -0.15 -0.23 0.01 -0.10 -0.30 0.00 0.11 0.35 12 6 -0.01 0.00 -0.02 0.04 -0.02 0.04 0.00 -0.02 0.04 13 1 0.03 0.12 -0.06 0.01 -0.16 0.08 -0.06 -0.15 0.09 14 1 0.04 -0.05 0.06 -0.02 0.04 -0.05 -0.06 0.04 -0.08 15 1 -0.10 -0.05 -0.09 0.14 0.05 0.13 0.12 0.04 0.11 16 6 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 -0.01 17 6 -0.02 0.02 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 18 1 -0.04 0.02 0.04 0.00 0.00 -0.01 -0.02 0.02 0.05 19 1 -0.03 0.06 -0.02 0.00 0.00 0.01 -0.01 0.05 -0.01 20 6 -0.02 0.01 -0.01 -0.05 0.01 0.07 0.03 0.00 -0.06 21 1 0.39 0.05 0.09 -0.01 -0.03 0.09 0.29 0.07 -0.01 22 1 -0.30 -0.04 0.29 -0.10 0.01 0.12 -0.13 -0.03 0.10 23 1 -0.13 0.02 -0.41 -0.08 0.06 0.03 -0.02 -0.03 -0.32 24 6 -0.01 0.01 -0.01 0.02 -0.01 -0.02 0.00 -0.03 -0.03 25 1 -0.03 -0.05 -0.01 0.02 -0.10 0.00 -0.11 -0.35 -0.03 26 1 -0.04 0.05 0.03 -0.01 0.03 0.02 -0.13 0.17 0.17 27 1 0.05 0.02 -0.04 0.07 0.01 -0.09 0.25 0.05 -0.23 28 8 0.00 -0.02 0.01 -0.02 -0.04 0.01 0.00 0.08 -0.02 29 1 0.02 -0.03 0.01 -0.07 0.22 0.20 -0.02 0.02 -0.02 30 6 0.00 -0.02 0.01 0.07 0.11 -0.02 0.00 0.01 -0.01 31 1 0.02 -0.03 0.01 0.30 0.20 -0.12 -0.01 0.00 0.00 32 8 0.01 0.01 -0.01 -0.09 -0.12 0.17 0.01 -0.02 0.03 33 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.01 0.00 0.01 34 8 -0.01 0.00 0.00 0.18 0.19 0.03 0.04 0.02 0.02 35 8 0.01 0.00 0.01 -0.13 0.05 -0.23 -0.01 0.01 -0.01 36 11 0.01 0.01 0.00 0.05 -0.08 0.14 -0.05 -0.03 -0.03 37 8 -0.03 0.02 -0.03 -0.09 -0.17 -0.18 0.00 0.00 0.00 38 1 -0.01 0.03 -0.02 0.03 -0.19 0.00 0.01 -0.03 0.03 39 1 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.00 -0.07 0.02 40 1 -0.04 -0.03 0.06 0.14 0.19 0.00 0.02 0.03 -0.02 19 20 21 A A A Frequencies -- 249.0858 264.2559 273.0805 Red. masses -- 3.2498 1.4369 1.9650 Frc consts -- 0.1188 0.0591 0.0863 IR Inten -- 44.3204 6.1675 9.5088 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.06 0.01 4 1 -0.01 0.00 0.01 -0.02 0.01 -0.06 0.06 -0.05 0.02 5 1 0.00 0.00 0.00 -0.01 0.06 -0.01 0.02 -0.10 0.00 6 6 0.00 0.02 0.00 -0.02 -0.04 0.01 -0.03 -0.09 0.00 7 1 0.02 0.02 -0.01 -0.06 -0.05 0.03 -0.13 -0.12 -0.03 8 6 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.09 0.02 0.09 9 1 0.12 -0.03 -0.07 0.07 0.00 -0.04 0.15 0.14 0.05 10 1 -0.14 -0.07 -0.10 -0.02 0.00 -0.05 0.09 0.01 0.10 11 1 -0.05 0.07 0.11 0.01 0.02 0.03 0.12 -0.03 0.21 12 6 0.01 -0.01 0.02 0.03 0.00 0.04 -0.08 -0.05 -0.05 13 1 0.01 -0.04 0.03 -0.04 -0.21 0.12 0.04 0.34 -0.18 14 1 0.00 0.01 0.00 -0.06 0.09 -0.11 0.10 -0.26 0.22 15 1 0.03 0.01 0.04 0.20 0.09 0.16 -0.43 -0.20 -0.23 16 6 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.02 17 6 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 18 1 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 0.05 0.08 19 1 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.03 0.09 -0.04 20 6 -0.01 0.01 0.01 0.02 0.00 -0.01 0.01 0.03 0.02 21 1 0.00 0.00 0.02 0.27 0.05 0.04 -0.16 -0.02 -0.01 22 1 -0.02 0.01 0.02 -0.14 -0.03 0.15 0.14 0.09 -0.09 23 1 -0.01 0.02 0.01 -0.04 -0.02 -0.26 0.07 0.02 0.21 24 6 0.02 -0.01 -0.02 0.00 -0.04 -0.03 -0.01 0.01 -0.03 25 1 -0.16 -0.50 -0.03 0.18 0.36 0.01 0.02 0.07 -0.02 26 1 -0.20 0.32 0.29 0.20 -0.33 -0.29 0.02 -0.05 -0.07 27 1 0.41 0.12 -0.32 -0.35 -0.15 0.19 -0.08 -0.01 0.00 28 8 -0.01 -0.04 0.02 -0.01 0.08 -0.02 0.02 0.13 -0.04 29 1 -0.01 0.01 0.01 -0.03 0.02 -0.02 -0.02 0.03 -0.01 30 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 31 1 -0.01 0.01 0.00 -0.03 0.01 0.00 0.01 0.01 -0.01 32 8 -0.08 0.02 -0.10 -0.03 -0.01 -0.02 -0.02 -0.04 0.01 33 6 -0.08 -0.02 -0.06 -0.03 -0.02 -0.02 -0.02 -0.02 -0.01 34 8 -0.12 -0.05 -0.07 -0.03 -0.02 -0.02 0.00 0.01 0.00 35 8 -0.03 -0.04 -0.01 -0.03 -0.02 -0.01 -0.04 -0.01 -0.03 36 11 0.20 0.08 0.13 0.05 0.02 0.04 0.03 0.01 0.03 37 8 0.02 -0.04 0.03 0.03 -0.02 0.04 0.02 -0.03 0.01 38 1 -0.06 -0.02 -0.06 -0.02 -0.05 0.01 -0.02 -0.09 0.02 39 1 0.00 0.03 0.00 0.01 -0.08 0.01 0.03 -0.18 0.03 40 1 0.02 0.00 -0.03 0.04 0.03 -0.04 0.05 0.04 -0.03 22 23 24 A A A Frequencies -- 276.7180 283.8737 294.6581 Red. masses -- 2.0705 1.3936 2.8655 Frc consts -- 0.0934 0.0662 0.1466 IR Inten -- 1.5030 1.2284 5.5153 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.02 -0.03 -0.01 0.00 0.08 -0.03 0.01 2 6 0.02 -0.05 0.00 -0.01 -0.02 0.00 0.02 -0.05 0.03 3 6 0.03 -0.07 0.01 -0.03 0.01 -0.01 0.01 0.00 0.05 4 1 0.06 -0.04 0.12 -0.08 0.00 0.00 -0.04 0.01 0.18 5 1 0.05 -0.17 -0.01 -0.03 0.04 -0.01 0.06 -0.08 0.01 6 6 0.02 0.06 -0.06 0.01 0.07 -0.01 0.04 0.19 -0.04 7 1 0.10 0.07 -0.15 0.08 0.09 -0.01 0.31 0.26 -0.06 8 6 0.05 -0.01 0.10 -0.06 -0.02 0.00 -0.09 -0.03 0.10 9 1 0.23 0.10 0.02 0.11 -0.04 -0.07 -0.11 -0.02 0.11 10 1 -0.06 -0.09 0.05 -0.23 -0.13 -0.09 -0.12 -0.12 0.15 11 1 0.05 0.03 0.32 -0.12 0.10 0.16 -0.13 0.05 0.10 12 6 -0.01 -0.04 -0.03 0.09 0.00 0.07 -0.05 -0.01 -0.06 13 1 -0.16 -0.24 0.09 0.36 0.31 -0.15 -0.14 0.01 -0.01 14 1 -0.13 0.06 -0.26 0.27 -0.14 0.47 -0.08 0.00 -0.14 15 1 0.19 0.04 0.05 -0.23 -0.12 -0.06 0.00 -0.02 -0.11 16 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.03 -0.07 -0.01 17 6 -0.03 0.07 -0.02 -0.01 0.00 0.00 0.02 -0.05 -0.06 18 1 -0.10 0.07 0.03 -0.03 -0.01 -0.04 -0.03 -0.10 -0.22 19 1 -0.05 0.13 -0.06 0.00 -0.02 0.01 0.07 -0.15 0.02 20 6 -0.12 0.02 0.14 -0.02 -0.01 0.01 -0.07 -0.08 -0.10 21 1 -0.12 -0.14 0.19 0.11 0.00 0.04 -0.05 -0.04 -0.10 22 1 -0.17 0.03 0.21 -0.12 -0.04 0.10 -0.12 -0.17 -0.08 23 1 -0.17 0.15 0.18 -0.06 0.00 -0.13 -0.12 -0.03 -0.17 24 6 0.08 0.02 -0.09 0.07 -0.01 -0.06 -0.04 0.02 0.08 25 1 0.20 0.09 -0.03 0.17 0.05 -0.01 -0.11 0.10 0.03 26 1 0.11 -0.02 -0.22 0.10 -0.04 -0.17 -0.04 0.02 0.09 27 1 0.02 0.01 -0.08 0.03 -0.02 -0.04 -0.05 0.01 0.19 28 8 -0.01 -0.06 -0.03 -0.03 -0.01 0.01 0.11 0.14 -0.02 29 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.05 -0.03 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 31 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 32 8 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 33 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 34 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 -0.02 -0.02 36 11 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 8 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 38 1 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.02 39 1 -0.03 0.14 -0.06 -0.04 0.14 -0.02 -0.10 0.42 -0.08 40 1 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.04 0.05 -0.03 25 26 27 A A A Frequencies -- 301.6611 321.6797 343.5968 Red. masses -- 2.5380 1.8416 2.9184 Frc consts -- 0.1361 0.1123 0.2030 IR Inten -- 0.5021 2.7011 7.5796 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.04 -0.04 0.01 0.09 0.07 -0.02 2 6 0.02 0.06 -0.01 -0.01 -0.02 0.05 0.05 0.08 0.07 3 6 0.08 -0.01 0.14 -0.04 0.00 0.00 0.05 0.05 0.05 4 1 0.22 0.04 0.28 -0.08 -0.01 -0.01 0.09 0.06 0.08 5 1 0.04 -0.23 0.14 -0.01 0.04 -0.01 0.11 0.00 0.01 6 6 0.01 0.03 0.08 -0.05 0.02 0.00 -0.04 -0.02 0.01 7 1 0.03 0.03 0.03 -0.03 0.02 -0.01 -0.18 -0.06 0.03 8 6 0.09 0.03 -0.13 0.03 0.00 0.11 -0.07 0.07 0.06 9 1 0.21 -0.05 -0.17 -0.26 0.06 0.21 -0.16 0.03 0.10 10 1 0.05 0.11 -0.27 0.26 0.11 0.28 -0.09 0.00 0.12 11 1 0.11 -0.01 -0.07 0.09 -0.15 -0.13 -0.13 0.16 -0.01 12 6 -0.01 0.08 -0.07 0.08 0.05 0.08 -0.05 -0.09 0.14 13 1 -0.01 0.19 -0.08 0.11 -0.09 0.09 -0.05 -0.10 0.15 14 1 0.01 0.07 -0.02 0.01 0.18 0.06 0.03 -0.26 0.12 15 1 -0.05 0.04 -0.15 0.24 0.10 0.13 -0.21 -0.07 0.25 16 6 -0.02 -0.06 0.02 -0.01 -0.04 -0.04 0.04 0.05 -0.10 17 6 -0.07 0.05 0.12 -0.05 0.01 0.01 0.05 0.03 -0.07 18 1 -0.20 0.06 0.26 -0.09 0.01 0.04 0.09 0.03 -0.10 19 1 -0.03 0.24 0.06 -0.02 0.06 0.00 0.12 0.00 -0.01 20 6 -0.11 -0.08 -0.10 0.01 -0.04 -0.10 -0.09 0.04 -0.08 21 1 -0.18 -0.01 -0.14 -0.29 -0.03 -0.18 -0.19 0.00 -0.09 22 1 -0.12 -0.22 -0.16 0.21 -0.02 -0.32 -0.10 -0.05 -0.11 23 1 -0.15 -0.01 -0.12 0.09 -0.08 0.17 -0.14 0.17 -0.03 24 6 0.02 -0.09 -0.03 0.08 0.01 -0.10 -0.06 -0.13 -0.10 25 1 0.07 -0.11 0.00 0.15 -0.05 -0.05 -0.07 -0.16 -0.10 26 1 0.04 -0.12 -0.06 0.03 0.08 -0.17 0.04 -0.29 -0.01 27 1 -0.01 -0.10 -0.08 0.16 0.03 -0.15 -0.23 -0.17 -0.20 28 8 0.00 0.00 0.01 -0.02 0.04 -0.01 0.08 -0.09 0.01 29 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.05 -0.02 39 1 -0.01 0.05 0.02 -0.06 0.03 -0.01 0.05 -0.15 0.03 40 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 28 29 30 A A A Frequencies -- 387.0850 394.1012 415.1047 Red. masses -- 2.6203 1.8923 3.3844 Frc consts -- 0.2313 0.1732 0.3436 IR Inten -- 1.0910 0.4510 5.8486 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.05 0.06 -0.04 0.00 0.00 -0.01 -0.07 2 6 -0.03 -0.10 0.01 0.04 -0.04 -0.01 -0.06 0.07 -0.02 3 6 -0.09 -0.02 0.05 -0.05 0.09 -0.09 0.02 -0.03 0.01 4 1 -0.16 -0.04 0.03 -0.24 0.02 -0.33 0.15 0.01 0.11 5 1 -0.13 0.05 0.09 -0.06 0.41 -0.05 -0.01 -0.20 0.01 6 6 0.01 0.03 0.11 -0.01 -0.03 0.02 0.00 -0.01 -0.02 7 1 0.05 0.05 0.12 -0.19 -0.08 0.04 -0.01 -0.02 -0.07 8 6 0.07 -0.08 0.04 -0.06 -0.05 0.01 0.01 0.11 0.00 9 1 0.12 -0.01 0.01 -0.11 -0.09 0.04 0.01 0.17 -0.01 10 1 0.11 -0.03 0.03 -0.09 -0.13 0.05 0.04 0.13 0.02 11 1 0.13 -0.18 0.10 -0.11 0.04 -0.05 0.04 0.05 0.03 12 6 0.12 0.08 -0.04 0.04 -0.02 -0.06 0.05 -0.02 0.16 13 1 0.22 0.11 -0.10 0.02 0.00 -0.05 0.20 -0.12 0.07 14 1 0.06 0.27 0.10 0.02 0.01 -0.06 0.11 -0.08 0.27 15 1 0.26 0.06 -0.14 0.06 -0.03 -0.09 -0.05 0.04 0.31 16 6 0.02 0.09 -0.04 0.04 -0.01 0.02 0.06 -0.07 0.00 17 6 0.10 0.00 0.02 -0.02 0.12 0.06 -0.01 0.04 0.00 18 1 0.22 0.00 -0.10 -0.17 0.15 0.32 -0.15 0.05 0.15 19 1 0.15 -0.13 0.11 -0.04 0.39 -0.08 0.01 0.22 -0.07 20 6 -0.06 0.10 0.00 -0.07 -0.03 0.02 -0.01 -0.10 0.04 21 1 -0.08 0.05 0.01 -0.14 -0.08 0.01 -0.01 -0.16 0.05 22 1 -0.08 0.07 0.01 -0.11 -0.12 0.01 -0.05 -0.13 0.07 23 1 -0.09 0.17 0.02 -0.13 0.10 0.05 -0.05 -0.02 0.04 24 6 -0.13 -0.07 0.00 0.02 -0.02 0.05 -0.04 0.07 0.15 25 1 -0.23 -0.12 -0.05 0.00 -0.01 0.03 -0.20 0.15 0.04 26 1 -0.05 -0.21 0.19 0.03 -0.02 0.07 -0.09 0.15 0.23 27 1 -0.28 -0.11 -0.08 0.01 -0.02 0.06 0.05 0.07 0.33 28 8 -0.02 -0.02 -0.11 0.08 0.01 -0.01 -0.01 -0.05 -0.28 29 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 32 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.02 38 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 39 1 0.00 0.08 0.18 0.08 -0.18 0.05 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 445.5073 465.6974 480.5012 Red. masses -- 3.0176 3.3122 8.5262 Frc consts -- 0.3529 0.4232 1.1598 IR Inten -- 5.6858 0.7441 28.4632 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.00 0.01 -0.01 -0.02 -0.11 0.01 0.03 -0.02 2 6 -0.01 0.01 -0.11 0.11 0.00 -0.10 0.00 -0.01 -0.01 3 6 0.06 -0.03 -0.10 0.08 0.11 0.09 -0.01 0.00 0.01 4 1 0.05 -0.04 -0.19 0.05 0.10 0.09 -0.02 0.00 0.00 5 1 -0.07 0.06 0.00 0.01 0.10 0.13 -0.01 0.00 0.00 6 6 0.22 -0.01 -0.01 0.01 0.03 0.13 -0.02 0.00 0.00 7 1 0.37 0.03 -0.02 0.01 0.05 0.25 -0.02 0.00 0.00 8 6 -0.03 0.08 0.06 -0.04 0.05 0.03 0.00 0.00 0.01 9 1 -0.14 0.26 0.08 -0.12 0.14 0.05 0.00 0.02 0.01 10 1 0.04 0.00 0.23 -0.09 -0.16 0.19 0.01 -0.01 0.03 11 1 -0.03 0.08 0.06 -0.13 0.22 0.04 0.01 -0.01 0.02 12 6 0.01 -0.10 -0.02 0.12 -0.12 -0.08 0.01 -0.01 -0.01 13 1 0.01 -0.20 -0.01 0.13 -0.20 -0.08 0.02 0.00 -0.01 14 1 0.04 -0.20 -0.06 0.14 -0.18 -0.10 0.01 0.00 0.01 15 1 -0.07 -0.06 0.12 0.08 -0.08 0.03 0.01 -0.01 -0.01 16 6 -0.01 0.05 0.10 -0.12 -0.04 -0.08 0.01 -0.02 0.00 17 6 0.06 0.01 0.10 -0.07 -0.07 0.12 -0.01 0.00 0.00 18 1 0.07 0.03 0.19 -0.04 -0.06 0.12 -0.05 0.00 0.03 19 1 -0.08 0.06 -0.01 0.00 -0.04 0.16 0.00 0.04 -0.01 20 6 -0.04 0.05 -0.09 0.05 -0.03 0.05 0.01 -0.03 0.00 21 1 -0.16 0.21 -0.17 0.14 -0.12 0.10 0.01 -0.04 0.00 22 1 0.02 -0.08 -0.22 0.11 0.22 0.11 0.00 -0.03 0.00 23 1 -0.04 0.04 -0.08 0.14 -0.18 0.11 0.01 -0.03 0.00 24 6 0.01 -0.08 0.05 -0.13 0.08 -0.11 0.00 0.02 0.02 25 1 0.03 -0.16 0.08 -0.16 0.12 -0.14 -0.02 0.06 0.01 26 1 0.07 -0.18 0.11 -0.18 0.16 -0.12 -0.01 0.03 0.02 27 1 -0.09 -0.10 -0.07 -0.05 0.10 -0.02 0.01 0.02 0.07 28 8 -0.12 0.03 0.00 0.00 0.00 0.00 0.01 0.07 -0.04 29 1 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.42 0.19 0.31 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.02 0.08 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.14 -0.03 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.10 -0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.17 -0.06 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 -0.12 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.30 0.14 0.18 36 11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 37 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.15 -0.49 0.02 38 1 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.03 -0.26 -0.09 39 1 0.12 0.16 -0.04 0.00 -0.01 -0.05 -0.01 0.00 0.01 40 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.14 0.14 -0.09 34 35 36 A A A Frequencies -- 534.3171 554.2417 618.4577 Red. masses -- 3.4465 2.3137 2.8307 Frc consts -- 0.5797 0.4188 0.6379 IR Inten -- 10.7204 0.3339 3.5643 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.02 0.00 0.16 0.03 -0.01 2 6 0.13 0.00 0.16 0.01 0.01 0.12 -0.07 0.00 -0.05 3 6 0.13 0.09 0.00 0.04 -0.02 -0.03 -0.11 -0.11 -0.03 4 1 0.02 0.06 -0.10 -0.05 -0.07 -0.26 -0.13 -0.14 -0.19 5 1 0.24 0.24 -0.06 0.03 0.27 0.00 -0.16 0.06 0.01 6 6 0.00 -0.01 -0.05 0.17 -0.04 0.00 0.00 -0.05 0.01 7 1 0.01 0.00 0.01 0.40 0.03 -0.03 0.45 0.07 -0.04 8 6 0.00 -0.10 0.03 0.00 -0.05 -0.01 -0.01 0.07 -0.03 9 1 -0.03 -0.34 0.07 0.05 -0.22 0.00 0.03 0.17 -0.06 10 1 -0.07 -0.11 -0.06 -0.01 0.05 -0.13 0.04 0.13 -0.03 11 1 -0.07 0.02 -0.10 0.01 -0.07 -0.06 0.05 -0.02 0.03 12 6 -0.02 0.03 0.01 -0.09 0.08 0.09 -0.02 0.02 0.04 13 1 -0.18 0.21 0.09 -0.17 0.17 0.12 0.10 -0.08 -0.02 14 1 -0.01 -0.04 -0.08 -0.09 0.05 0.05 -0.01 0.04 0.11 15 1 -0.07 -0.05 -0.14 -0.11 0.04 0.00 -0.01 0.05 0.12 16 6 -0.11 0.05 0.15 0.00 -0.04 -0.12 -0.07 0.03 0.05 17 6 -0.12 -0.08 0.05 0.05 0.00 0.03 -0.11 -0.10 0.08 18 1 -0.03 -0.09 -0.06 -0.03 0.05 0.29 -0.12 -0.06 0.25 19 1 -0.22 -0.22 0.05 0.04 0.26 -0.11 -0.17 0.04 -0.01 20 6 0.00 0.10 -0.01 0.01 -0.05 0.02 -0.01 0.08 0.00 21 1 0.02 0.31 -0.06 0.05 -0.22 0.08 0.03 0.19 -0.01 22 1 0.06 0.08 -0.10 0.00 0.08 0.10 0.05 0.14 -0.03 23 1 0.06 -0.06 -0.08 0.02 -0.04 0.08 0.05 -0.03 -0.02 24 6 0.02 -0.01 0.02 -0.10 0.04 -0.10 -0.02 0.00 -0.04 25 1 0.19 -0.11 0.13 -0.20 0.09 -0.17 0.10 -0.07 0.05 26 1 0.02 -0.02 -0.09 -0.11 0.05 -0.04 -0.01 -0.01 -0.11 27 1 0.02 0.00 -0.14 -0.09 0.04 -0.01 -0.03 0.01 -0.15 28 8 -0.01 -0.04 -0.22 -0.02 0.01 0.00 0.17 -0.04 0.00 29 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.04 -0.01 39 1 -0.01 -0.04 -0.23 0.02 0.19 -0.03 -0.27 0.37 -0.07 40 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 676.0761 685.2787 748.4956 Red. masses -- 10.7682 5.4781 12.0053 Frc consts -- 2.8999 1.5157 3.9628 IR Inten -- 13.2990 1.1974 58.6048 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 0.02 0.50 -0.10 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.03 -0.02 0.02 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.03 0.02 0.01 0.01 -0.01 4 1 0.00 -0.01 0.00 -0.15 -0.07 -0.12 0.01 0.01 0.02 5 1 0.00 -0.01 0.00 0.02 0.18 -0.01 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.12 0.03 -0.01 -0.03 -0.01 0.00 8 6 0.00 0.01 -0.01 0.03 -0.13 0.08 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.10 0.06 0.00 0.01 0.00 10 1 0.00 0.01 -0.01 0.09 -0.17 0.19 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.06 -0.16 0.21 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.01 0.00 13 1 0.00 -0.02 0.01 -0.07 0.10 0.00 0.01 -0.01 -0.01 14 1 0.00 0.01 -0.01 0.01 -0.02 -0.10 0.00 0.01 0.01 15 1 0.00 0.01 0.01 0.03 -0.07 -0.16 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.01 0.01 0.00 18 1 0.01 0.00 -0.01 -0.14 -0.02 0.16 0.01 0.00 -0.02 19 1 0.00 -0.01 0.01 0.02 0.17 -0.07 0.00 -0.02 0.01 20 6 0.00 0.01 0.00 0.03 -0.15 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.04 0.07 -0.09 0.00 0.01 0.00 22 1 0.00 0.01 0.01 0.07 -0.23 -0.11 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.05 -0.23 -0.13 0.00 -0.01 0.00 24 6 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 -0.08 0.10 -0.03 0.01 0.00 0.01 26 1 0.00 0.00 0.00 0.01 0.03 0.09 -0.01 0.00 -0.02 27 1 0.00 0.00 -0.01 0.04 -0.01 0.17 0.00 0.00 -0.01 28 8 0.00 -0.01 0.00 -0.09 -0.11 0.03 0.01 0.03 -0.01 29 1 0.06 -0.02 -0.04 0.04 -0.02 -0.01 -0.19 0.05 0.15 30 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.10 -0.02 0.07 31 1 0.02 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.01 32 8 0.17 -0.22 0.39 0.01 0.01 0.01 0.29 0.45 -0.10 33 6 0.14 0.17 -0.01 0.01 0.00 0.01 0.13 -0.03 0.20 34 8 -0.40 -0.26 -0.19 -0.01 -0.01 0.00 -0.03 -0.30 0.25 35 8 0.06 0.27 -0.19 -0.01 0.00 -0.02 -0.25 0.07 -0.35 36 11 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 37 8 0.00 0.07 -0.02 0.01 0.01 0.00 -0.02 -0.21 -0.01 38 1 0.30 -0.12 0.47 0.01 -0.01 0.01 -0.27 -0.12 -0.29 39 1 0.00 0.00 0.00 -0.12 0.13 -0.02 0.04 -0.03 0.01 40 1 -0.02 -0.01 0.02 -0.02 -0.02 0.02 0.04 0.05 -0.02 40 41 42 A A A Frequencies -- 767.8600 788.7100 844.9374 Red. masses -- 2.6065 2.7174 12.6132 Frc consts -- 0.9055 0.9960 5.3055 IR Inten -- 1.3626 0.2073 42.9448 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.00 2 6 -0.12 -0.02 -0.12 -0.07 0.01 -0.10 0.00 0.00 0.00 3 6 0.05 0.08 -0.01 0.07 0.12 -0.01 0.00 0.00 0.00 4 1 0.09 0.11 0.11 0.18 0.16 0.15 -0.01 0.00 0.01 5 1 -0.07 -0.08 0.05 0.05 -0.13 -0.02 0.00 -0.01 0.00 6 6 0.12 0.04 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.26 -0.06 0.05 0.04 0.05 0.18 0.00 0.00 0.00 8 6 0.00 -0.13 0.03 0.00 -0.13 0.04 0.00 0.00 0.00 9 1 0.04 0.10 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 10 1 0.06 -0.12 0.10 0.03 -0.18 0.11 0.00 0.00 0.00 11 1 0.06 -0.25 0.16 0.03 -0.17 0.12 0.00 0.00 0.00 12 6 -0.09 0.07 0.06 -0.06 0.05 0.04 0.00 0.00 0.00 13 1 0.13 -0.07 -0.06 0.09 -0.05 -0.04 0.00 0.00 0.00 14 1 -0.10 0.19 0.23 -0.07 0.13 0.17 0.00 -0.01 -0.01 15 1 -0.02 0.13 0.16 -0.02 0.10 0.12 0.00 0.00 0.00 16 6 -0.09 0.02 0.11 0.08 -0.05 -0.12 0.00 0.00 0.00 17 6 0.03 0.05 -0.01 -0.07 -0.13 0.04 0.00 0.00 0.00 18 1 0.04 0.04 -0.10 -0.18 -0.10 0.26 0.00 0.00 0.01 19 1 -0.09 -0.07 -0.02 -0.04 0.14 -0.06 0.00 0.00 0.00 20 6 0.00 -0.10 0.02 0.00 0.17 -0.02 0.00 0.00 0.00 21 1 0.04 0.09 -0.03 -0.03 -0.04 0.03 0.00 0.00 0.00 22 1 0.05 -0.10 -0.04 -0.04 0.23 0.05 0.00 0.00 0.00 23 1 0.05 -0.24 -0.05 -0.04 0.27 0.06 0.00 0.00 0.00 24 6 -0.08 0.03 -0.06 0.09 -0.04 0.06 0.00 0.00 0.00 25 1 0.11 -0.04 0.06 -0.13 0.04 -0.07 0.00 0.00 0.00 26 1 -0.09 0.06 -0.22 0.10 -0.06 0.24 0.00 0.00 0.00 27 1 -0.04 0.05 -0.18 0.05 -0.06 0.22 0.00 0.00 0.00 28 8 0.06 -0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 0.12 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.50 -0.51 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 0.14 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 0.13 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 39 1 0.34 -0.30 0.00 -0.05 -0.03 -0.32 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 869.5065 883.3141 906.0183 Red. masses -- 1.7599 2.4515 2.9589 Frc consts -- 0.7839 1.1270 1.4310 IR Inten -- 12.4534 3.2407 1.5234 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.03 0.14 0.00 0.01 -0.01 0.01 0.05 0.25 2 6 0.00 0.03 0.02 -0.05 -0.06 0.06 -0.13 -0.02 0.01 3 6 -0.08 0.05 -0.06 0.01 0.04 0.19 0.09 0.04 0.04 4 1 0.12 0.15 0.33 -0.21 -0.03 -0.02 -0.02 0.00 -0.12 5 1 -0.05 -0.42 -0.12 -0.08 0.35 0.27 0.04 0.23 0.09 6 6 0.00 0.00 0.00 0.12 -0.03 0.00 0.00 -0.01 -0.04 7 1 0.01 0.06 0.29 0.02 -0.06 -0.01 0.01 -0.02 -0.11 8 6 0.01 -0.01 0.02 -0.04 0.08 -0.02 -0.07 0.03 -0.01 9 1 -0.02 -0.09 0.04 0.04 0.11 -0.06 0.08 0.16 -0.08 10 1 -0.04 -0.03 -0.02 0.04 0.20 -0.07 0.07 0.27 -0.10 11 1 -0.04 0.07 -0.06 0.05 -0.07 0.04 0.09 -0.26 0.11 12 6 0.05 -0.03 -0.04 0.02 -0.06 -0.03 0.04 -0.09 -0.08 13 1 -0.04 0.02 0.00 0.12 -0.03 -0.10 0.15 -0.10 -0.16 14 1 0.05 -0.07 -0.12 -0.04 0.12 0.09 0.00 0.05 0.02 15 1 0.02 -0.06 -0.09 0.16 -0.06 -0.10 0.13 -0.08 -0.11 16 6 0.00 -0.03 0.03 -0.06 -0.07 -0.02 0.12 0.02 -0.01 17 6 0.08 -0.08 -0.05 -0.01 -0.02 -0.19 -0.09 -0.02 0.05 18 1 -0.11 -0.01 0.38 -0.20 -0.01 0.01 0.00 -0.04 -0.11 19 1 0.02 0.35 -0.30 -0.12 0.19 -0.35 -0.03 -0.15 0.15 20 6 -0.01 0.02 0.01 -0.04 0.08 0.00 0.07 -0.03 -0.01 21 1 0.03 0.12 0.00 0.03 0.14 0.00 -0.07 -0.19 0.00 22 1 0.04 0.04 -0.04 0.03 0.20 -0.02 -0.07 -0.26 0.03 23 1 0.03 -0.09 -0.03 0.04 -0.08 -0.01 -0.08 0.27 0.01 24 6 -0.05 0.01 -0.04 0.02 -0.05 0.06 -0.04 0.05 -0.10 25 1 0.04 -0.01 0.01 0.13 0.03 0.11 -0.16 0.02 -0.17 26 1 -0.05 0.02 -0.14 -0.05 0.08 -0.14 0.01 -0.03 0.05 27 1 -0.03 0.02 -0.11 0.19 -0.01 0.13 -0.14 0.02 -0.13 28 8 0.00 -0.01 -0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.06 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.01 0.09 0.19 -0.14 0.02 -0.02 -0.05 -0.29 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 945.6759 948.6328 956.8590 Red. masses -- 1.8797 1.9358 1.4605 Frc consts -- 0.9904 1.0264 0.7879 IR Inten -- 3.8716 3.5587 4.3550 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.08 2 6 -0.04 0.00 0.05 -0.01 0.13 -0.07 -0.02 0.05 0.03 3 6 0.00 0.08 0.04 0.03 -0.01 0.03 -0.01 0.00 -0.01 4 1 0.06 0.10 0.09 0.15 -0.03 -0.23 0.03 0.01 -0.01 5 1 0.12 -0.03 -0.04 -0.09 0.15 0.12 0.04 -0.01 -0.04 6 6 -0.04 -0.06 -0.04 -0.04 -0.05 0.07 0.00 0.00 -0.01 7 1 0.20 0.03 0.08 0.21 0.00 -0.11 -0.02 0.00 -0.03 8 6 -0.02 0.02 0.04 0.01 -0.10 0.06 -0.02 -0.01 0.08 9 1 0.07 -0.22 0.04 0.05 -0.19 0.05 0.12 -0.36 0.07 10 1 -0.03 0.19 -0.17 -0.01 -0.03 -0.04 -0.03 0.28 -0.25 11 1 0.03 -0.08 -0.06 0.02 -0.14 0.00 0.06 -0.17 -0.08 12 6 -0.01 -0.04 -0.05 0.02 0.04 -0.07 0.01 0.00 -0.07 13 1 0.20 -0.16 -0.16 0.07 -0.22 -0.06 0.14 -0.22 -0.12 14 1 -0.01 0.08 0.16 0.17 -0.27 -0.09 0.10 -0.13 0.04 15 1 0.10 0.03 0.05 -0.20 0.13 0.25 -0.06 0.09 0.18 16 6 -0.02 0.14 0.01 -0.04 -0.03 -0.04 0.02 -0.04 0.05 17 6 0.03 -0.02 -0.03 0.00 0.06 -0.07 0.02 0.00 0.01 18 1 0.16 0.06 0.21 0.07 0.06 -0.13 -0.03 -0.01 0.00 19 1 -0.10 0.10 -0.17 0.13 0.00 0.04 0.00 -0.01 0.00 20 6 0.00 -0.11 -0.02 -0.02 0.01 -0.04 0.02 0.04 0.07 21 1 0.07 -0.19 0.02 0.06 -0.20 0.04 -0.11 0.37 -0.06 22 1 0.00 0.03 0.06 -0.02 0.22 0.07 0.03 -0.32 -0.13 23 1 0.03 -0.14 0.06 0.03 -0.03 0.07 -0.06 0.09 -0.14 24 6 0.03 0.06 0.05 -0.01 -0.03 0.06 -0.02 -0.03 -0.06 25 1 0.08 -0.18 0.12 0.23 -0.05 0.20 -0.15 0.15 -0.16 26 1 0.21 -0.21 0.19 -0.05 0.04 -0.21 -0.12 0.14 -0.02 27 1 -0.24 0.01 -0.28 0.12 0.02 -0.04 0.11 -0.02 0.21 28 8 0.00 0.01 0.03 -0.01 0.00 -0.03 0.00 0.00 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 1 -0.17 0.12 -0.15 -0.18 0.20 0.12 0.01 0.00 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 972.4820 983.1351 1024.7758 Red. masses -- 1.6687 1.7214 1.4201 Frc consts -- 0.9298 0.9803 0.8787 IR Inten -- 9.8375 21.0995 0.2780 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.04 0.00 0.00 0.01 0.00 0.01 0.05 -0.02 2 6 -0.04 -0.01 0.06 0.03 0.05 -0.01 -0.02 -0.02 0.04 3 6 0.00 -0.04 -0.09 -0.12 -0.01 0.04 -0.03 0.03 -0.05 4 1 -0.06 -0.04 0.04 -0.07 0.01 0.15 0.12 0.08 0.09 5 1 0.09 -0.10 -0.15 -0.37 -0.11 0.20 -0.04 -0.19 -0.06 6 6 0.04 0.09 -0.02 0.13 0.00 -0.01 0.05 -0.02 0.00 7 1 -0.28 0.00 0.02 -0.08 -0.06 0.01 0.07 -0.01 0.05 8 6 -0.06 0.03 0.04 0.03 -0.02 0.04 0.03 0.03 0.03 9 1 0.14 -0.11 -0.02 0.00 -0.24 0.08 -0.03 -0.20 0.08 10 1 0.03 0.36 -0.21 -0.06 -0.03 -0.06 -0.08 -0.01 -0.07 11 1 0.10 -0.27 0.01 -0.03 0.09 -0.12 -0.05 0.17 -0.14 12 6 0.03 -0.02 -0.03 0.04 0.04 -0.01 -0.03 -0.06 -0.01 13 1 0.00 -0.05 -0.01 -0.09 -0.02 0.08 0.11 0.02 -0.10 14 1 0.06 -0.10 -0.06 0.12 -0.21 -0.16 -0.12 0.22 0.16 15 1 -0.03 -0.01 0.01 -0.15 0.04 0.08 0.19 -0.06 -0.12 16 6 -0.04 -0.04 -0.06 0.03 0.04 -0.01 -0.03 -0.01 -0.02 17 6 0.01 0.00 0.09 -0.12 -0.02 -0.02 -0.02 0.04 0.04 18 1 -0.08 -0.05 -0.03 -0.11 -0.05 -0.15 0.18 0.05 -0.05 19 1 0.11 -0.03 0.17 -0.38 -0.17 -0.10 -0.07 -0.13 0.09 20 6 -0.07 0.02 -0.05 0.03 -0.02 -0.03 0.06 0.01 -0.05 21 1 0.15 -0.16 0.06 -0.01 -0.21 0.02 -0.07 -0.31 0.01 22 1 0.03 0.46 0.07 -0.05 -0.03 0.06 -0.11 -0.05 0.10 23 1 0.11 -0.24 0.10 -0.03 0.14 0.06 -0.08 0.34 0.08 24 6 0.03 -0.01 0.04 0.04 0.03 -0.01 -0.05 -0.06 0.04 25 1 0.03 -0.05 0.05 -0.12 -0.03 -0.09 0.20 0.05 0.16 26 1 0.07 -0.07 0.06 0.12 -0.10 0.21 -0.17 0.15 -0.31 27 1 -0.02 -0.02 -0.01 -0.14 -0.01 -0.05 0.25 0.01 0.10 28 8 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 1 0.22 -0.21 0.04 0.22 -0.15 0.03 0.02 0.01 -0.04 40 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1029.7688 1045.6455 1071.1952 Red. masses -- 1.3258 11.7481 1.6169 Frc consts -- 0.8284 7.5681 1.0931 IR Inten -- 0.0727 58.2644 12.8464 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.06 0.01 0.00 -0.01 0.00 -0.02 0.01 2 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.03 0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.06 0.09 0.02 4 1 0.10 -0.01 -0.10 -0.02 -0.01 -0.01 0.12 0.14 0.14 5 1 -0.07 0.02 0.06 0.03 0.01 -0.01 -0.25 -0.14 0.13 6 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.09 -0.06 7 1 -0.01 -0.04 -0.18 -0.01 0.00 0.01 0.20 -0.05 -0.17 8 6 0.09 0.02 0.02 0.00 0.00 0.00 -0.03 -0.02 0.00 9 1 -0.11 -0.25 0.12 0.01 -0.02 0.00 0.02 0.08 -0.03 10 1 -0.13 -0.19 -0.01 0.00 0.02 -0.01 0.04 0.05 0.01 11 1 -0.12 0.37 -0.22 0.01 -0.02 -0.01 0.03 -0.13 0.08 12 6 -0.06 -0.03 -0.03 0.00 0.00 0.01 0.07 -0.02 0.03 13 1 0.22 -0.11 -0.19 -0.01 -0.01 0.01 -0.16 0.18 0.14 14 1 -0.11 0.21 0.24 0.00 -0.01 0.00 0.01 -0.04 -0.18 15 1 0.16 0.02 0.01 -0.02 0.00 0.00 0.01 -0.12 -0.18 16 6 0.01 -0.02 -0.02 0.00 0.00 0.01 -0.03 0.02 -0.03 17 6 0.00 0.02 0.01 0.01 -0.01 0.00 0.02 0.08 0.04 18 1 -0.08 -0.02 -0.11 -0.01 0.00 0.02 0.32 0.11 -0.05 19 1 0.09 -0.03 0.09 0.02 0.02 0.00 0.03 -0.12 0.14 20 6 -0.07 0.00 0.02 0.01 0.00 -0.01 -0.06 -0.02 0.02 21 1 0.10 0.17 0.01 0.00 -0.04 0.00 0.06 0.15 0.00 22 1 0.09 0.18 -0.06 -0.01 0.00 0.01 0.07 0.11 -0.06 23 1 0.09 -0.32 -0.03 -0.01 0.03 0.01 0.06 -0.27 -0.04 24 6 0.04 0.00 -0.03 -0.01 0.00 0.00 0.04 -0.05 -0.01 25 1 -0.17 0.03 -0.15 0.02 -0.01 0.02 -0.11 0.12 -0.12 26 1 0.07 -0.04 0.19 -0.01 0.01 -0.02 -0.05 0.08 0.06 27 1 -0.07 -0.03 0.07 0.00 0.00 0.00 0.13 -0.05 0.25 28 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 29 1 0.00 0.00 0.00 -0.17 0.01 0.19 -0.01 0.01 0.02 30 6 0.00 0.00 0.00 -0.24 0.02 0.17 0.01 -0.01 -0.01 31 1 0.00 0.00 0.00 -0.08 0.02 0.09 0.02 0.01 -0.01 32 8 0.00 0.00 0.00 0.37 0.17 0.25 0.01 0.00 0.00 33 6 0.00 0.00 0.00 -0.12 -0.05 -0.09 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.08 0.25 -0.32 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 -0.20 -0.35 0.12 0.00 -0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.18 -0.06 -0.15 -0.01 0.00 0.01 38 1 0.00 0.00 0.00 0.31 0.08 0.12 -0.01 0.02 0.00 39 1 0.01 0.01 0.04 0.00 0.00 0.00 -0.11 0.05 -0.31 40 1 0.00 0.00 0.00 -0.14 0.05 0.14 0.01 0.01 0.00 55 56 57 A A A Frequencies -- 1072.9004 1083.4405 1117.2804 Red. masses -- 1.6827 6.7679 1.4878 Frc consts -- 1.1413 4.6807 1.0943 IR Inten -- 6.2285 124.0117 28.1858 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.04 2 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.05 -0.01 0.05 3 6 0.05 0.01 -0.10 0.00 -0.02 0.00 -0.03 -0.01 0.03 4 1 0.24 0.05 -0.06 -0.03 -0.02 -0.02 -0.25 -0.03 0.14 5 1 0.17 -0.13 -0.18 0.00 0.03 0.01 0.20 0.03 -0.11 6 6 0.02 -0.02 0.14 0.00 0.01 0.00 0.00 0.00 -0.05 7 1 0.14 0.05 0.32 -0.04 0.00 0.00 -0.02 0.02 0.10 8 6 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 9 1 0.03 0.11 -0.05 -0.01 0.00 0.00 -0.03 0.20 -0.06 10 1 0.05 0.08 0.00 0.00 -0.03 0.01 0.06 -0.12 0.14 11 1 0.04 -0.14 0.09 -0.01 0.03 -0.01 -0.01 0.03 0.10 12 6 0.00 -0.04 0.01 -0.01 0.01 -0.01 -0.04 0.05 -0.07 13 1 0.00 0.07 -0.01 0.03 -0.03 -0.02 0.17 -0.28 -0.14 14 1 -0.06 0.10 0.03 0.01 -0.02 0.03 0.10 -0.12 0.12 15 1 0.09 -0.07 -0.10 -0.01 0.03 0.05 -0.09 0.19 0.27 16 6 -0.03 0.03 -0.01 0.01 -0.01 -0.01 -0.04 0.04 0.05 17 6 -0.09 0.05 -0.08 0.00 -0.02 0.00 0.04 0.00 0.02 18 1 0.01 0.05 -0.17 -0.07 -0.03 0.00 0.24 0.07 0.13 19 1 -0.34 -0.13 -0.14 0.01 0.02 -0.01 -0.19 -0.04 -0.09 20 6 -0.01 -0.02 0.00 0.01 0.00 0.01 0.00 -0.01 -0.05 21 1 0.01 0.02 0.00 -0.01 0.01 0.00 0.03 -0.21 0.02 22 1 0.01 0.01 -0.01 0.00 -0.04 -0.01 -0.05 0.15 0.08 23 1 0.01 -0.07 -0.01 -0.01 0.03 -0.01 0.02 0.01 0.10 24 6 0.06 -0.02 -0.02 -0.01 0.02 0.01 0.03 -0.06 -0.04 25 1 -0.17 0.08 -0.17 0.03 -0.02 0.04 -0.16 0.17 -0.19 26 1 0.04 0.01 0.19 0.02 -0.04 -0.02 -0.10 0.13 0.07 27 1 0.01 -0.05 0.18 -0.03 0.02 -0.09 0.12 -0.06 0.29 28 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 29 1 -0.01 0.01 0.01 -0.03 0.09 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 -0.01 0.36 -0.10 -0.25 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 0.20 0.11 -0.23 -0.01 0.00 0.00 32 8 0.00 0.00 0.00 0.16 0.10 0.07 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.02 0.07 -0.10 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.07 -0.11 0.03 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.32 0.01 0.24 0.00 0.00 0.00 38 1 0.00 0.01 0.00 -0.27 -0.03 0.09 0.00 0.00 0.00 39 1 -0.04 0.17 0.47 0.02 -0.02 0.02 0.01 -0.01 0.00 40 1 0.01 0.00 0.00 0.43 0.00 -0.36 0.01 0.00 -0.01 58 59 60 A A A Frequencies -- 1134.7334 1153.0775 1163.6457 Red. masses -- 1.9863 1.3579 1.7402 Frc consts -- 1.5069 1.0638 1.3883 IR Inten -- 14.2909 55.3835 79.8669 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.07 0.00 0.00 0.00 0.03 0.00 -0.01 2 6 -0.01 0.14 0.09 0.00 0.00 0.01 -0.03 -0.02 -0.11 3 6 -0.06 0.04 0.03 0.00 0.00 0.00 0.05 -0.01 0.03 4 1 0.26 0.08 -0.08 0.00 0.00 0.01 -0.01 -0.04 -0.10 5 1 0.04 -0.01 -0.04 0.00 -0.01 0.00 -0.01 0.11 0.07 6 6 0.00 -0.02 -0.06 0.00 0.00 0.00 -0.06 0.02 -0.01 7 1 0.01 -0.10 -0.45 0.01 0.00 0.01 -0.04 0.02 -0.03 8 6 -0.02 -0.06 -0.04 0.00 0.00 -0.01 0.01 0.02 0.06 9 1 -0.02 0.20 -0.06 0.00 0.02 -0.01 0.05 -0.21 0.06 10 1 0.09 -0.12 0.17 0.01 -0.01 0.01 -0.08 0.11 -0.15 11 1 0.01 -0.08 0.19 0.00 0.00 0.01 0.01 -0.01 -0.15 12 6 0.01 -0.07 -0.02 0.00 0.00 -0.01 0.02 -0.01 0.06 13 1 0.08 0.04 -0.08 0.01 -0.03 -0.01 -0.13 0.19 0.12 14 1 -0.04 0.09 0.04 0.01 -0.01 0.01 -0.07 0.08 -0.10 15 1 0.17 -0.07 -0.11 -0.01 0.01 0.02 0.00 -0.11 -0.15 16 6 0.02 -0.10 0.11 0.00 0.00 -0.01 -0.02 0.02 0.12 17 6 0.06 0.00 0.04 0.00 0.00 0.00 0.05 -0.02 -0.02 18 1 -0.25 -0.09 -0.08 0.01 0.00 -0.01 -0.02 -0.01 0.11 19 1 -0.05 -0.06 0.00 0.00 -0.01 0.01 -0.05 0.05 -0.11 20 6 0.01 0.05 -0.05 0.00 0.00 0.01 0.00 0.00 -0.07 21 1 0.01 -0.17 0.02 0.00 0.02 0.00 0.04 -0.24 0.02 22 1 -0.07 0.15 0.10 0.01 -0.02 -0.01 -0.08 0.18 0.12 23 1 0.01 0.13 0.11 0.00 -0.01 -0.01 0.02 0.06 0.15 24 6 -0.02 0.05 -0.04 0.00 0.00 0.00 0.02 -0.03 -0.06 25 1 -0.07 -0.07 -0.05 0.01 -0.01 0.01 -0.15 0.12 -0.17 26 1 0.04 -0.05 0.05 0.01 -0.01 -0.01 -0.07 0.10 0.07 27 1 -0.16 0.01 -0.11 0.00 0.00 -0.02 0.02 -0.04 0.17 28 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.49 -0.18 -0.17 0.20 -0.08 -0.34 30 6 0.00 0.00 0.00 -0.01 0.12 -0.09 0.05 0.05 0.05 31 1 0.01 -0.01 0.00 0.20 -0.31 0.00 -0.33 -0.05 0.19 32 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.02 -0.06 0.05 -0.03 -0.02 -0.01 38 1 0.00 0.00 0.00 0.10 -0.06 -0.09 0.05 -0.09 -0.07 39 1 0.01 0.09 0.40 0.00 0.00 -0.01 -0.05 0.01 0.03 40 1 -0.01 0.00 0.01 -0.52 -0.08 0.48 -0.02 -0.14 -0.17 61 62 63 A A A Frequencies -- 1171.6861 1223.7394 1235.6340 Red. masses -- 1.4337 3.1225 1.9947 Frc consts -- 1.1597 2.7550 1.7943 IR Inten -- 9.7660 4.0867 4.9451 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.04 2 6 -0.02 0.00 -0.06 -0.09 0.23 0.04 -0.16 -0.03 0.02 3 6 0.03 -0.01 0.02 0.00 -0.11 0.02 0.02 0.02 0.04 4 1 -0.01 -0.03 -0.07 0.13 -0.13 -0.26 -0.01 0.00 -0.03 5 1 -0.02 0.07 0.05 -0.02 0.20 0.06 0.40 0.08 -0.21 6 6 -0.03 0.02 0.00 0.00 0.14 -0.03 0.00 -0.01 -0.01 7 1 -0.04 0.02 -0.02 -0.32 0.05 0.01 0.02 0.01 0.05 8 6 0.01 0.01 0.03 0.03 -0.07 -0.01 0.06 0.01 -0.01 9 1 0.02 -0.12 0.04 -0.07 0.06 0.01 -0.13 -0.04 0.06 10 1 -0.05 0.05 -0.08 0.02 -0.18 0.11 -0.08 -0.18 0.02 11 1 0.00 0.01 -0.08 -0.02 0.03 0.08 -0.05 0.19 -0.06 12 6 0.01 -0.01 0.03 0.03 -0.09 0.00 0.07 0.03 -0.01 13 1 -0.07 0.10 0.06 0.06 0.13 -0.06 -0.10 -0.03 0.10 14 1 -0.04 0.04 -0.05 -0.07 0.10 -0.06 0.11 -0.17 -0.19 15 1 0.00 -0.06 -0.08 0.19 -0.14 -0.20 -0.15 -0.02 -0.01 16 6 -0.01 0.02 0.07 -0.07 0.19 -0.11 0.19 0.02 0.01 17 6 0.03 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.04 18 1 -0.01 -0.01 0.08 0.14 -0.02 0.28 -0.02 -0.02 -0.07 19 1 -0.03 0.04 -0.07 -0.09 0.12 -0.14 -0.42 -0.16 -0.12 20 6 0.00 0.00 -0.04 0.02 -0.06 0.04 -0.07 -0.01 0.00 21 1 0.02 -0.14 0.01 -0.05 0.07 -0.02 0.15 0.06 0.04 22 1 -0.05 0.09 0.07 0.03 -0.18 -0.05 0.08 0.20 -0.06 23 1 0.01 0.04 0.08 -0.03 -0.03 -0.09 0.05 -0.21 0.03 24 6 0.01 -0.02 -0.03 0.02 -0.07 0.03 -0.07 -0.02 0.00 25 1 -0.08 0.06 -0.09 0.08 0.12 0.04 0.10 0.07 0.08 26 1 -0.04 0.06 0.04 -0.07 0.08 -0.01 -0.11 0.06 -0.24 27 1 0.01 -0.03 0.10 0.22 -0.03 0.18 0.14 0.04 -0.07 28 8 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.02 29 1 -0.18 0.07 0.43 0.01 0.00 -0.02 0.00 0.00 0.00 30 6 -0.07 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.56 0.02 -0.31 -0.05 0.00 0.02 0.00 0.00 0.00 32 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 0.05 0.12 0.00 0.02 -0.02 0.00 0.00 0.00 39 1 -0.02 0.00 0.02 0.16 -0.12 0.03 0.00 0.03 0.11 40 1 -0.03 0.19 0.30 -0.01 -0.01 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1248.4767 1254.7973 1260.1083 Red. masses -- 1.7402 2.6300 1.6869 Frc consts -- 1.5981 2.4398 1.5782 IR Inten -- 7.7426 19.9085 3.0242 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.04 -0.02 -0.02 0.03 0.00 -0.01 -0.04 2 6 -0.01 -0.06 0.10 0.23 0.05 -0.10 0.01 0.12 0.03 3 6 0.02 0.01 -0.07 -0.05 0.00 0.02 0.00 -0.09 -0.02 4 1 0.32 0.05 -0.12 -0.14 0.00 0.11 -0.18 -0.12 0.01 5 1 -0.38 -0.12 0.19 -0.06 -0.02 0.02 -0.10 0.03 0.06 6 6 0.00 0.01 0.08 0.00 -0.02 -0.02 0.00 0.01 0.03 7 1 0.00 -0.02 -0.10 -0.02 -0.04 -0.15 0.02 0.12 0.61 8 6 -0.01 0.01 -0.04 -0.08 -0.01 0.04 0.00 -0.02 0.00 9 1 -0.04 0.07 -0.03 0.20 0.01 -0.07 0.00 0.00 0.00 10 1 0.04 -0.04 0.08 0.07 0.24 -0.07 0.02 -0.06 0.06 11 1 0.00 0.02 0.09 0.07 -0.27 0.01 0.01 -0.04 0.04 12 6 0.00 0.02 -0.03 -0.08 -0.04 0.03 -0.01 -0.05 0.00 13 1 0.01 -0.12 -0.01 0.10 0.11 -0.10 0.07 0.06 -0.07 14 1 0.08 -0.11 0.04 -0.17 0.26 0.21 -0.06 0.09 0.04 15 1 -0.03 0.06 0.08 0.18 0.01 0.01 0.13 -0.04 -0.06 16 6 0.06 0.12 0.08 0.18 0.10 -0.02 0.08 -0.08 0.09 17 6 -0.03 -0.04 -0.05 -0.03 -0.03 0.04 -0.02 0.07 -0.05 18 1 -0.41 -0.12 -0.09 -0.14 -0.07 -0.04 0.17 0.10 -0.06 19 1 0.35 0.16 0.09 -0.21 -0.07 -0.06 0.02 -0.03 0.03 20 6 -0.01 -0.03 -0.04 -0.06 -0.02 0.00 -0.03 0.01 -0.02 21 1 0.08 -0.08 0.01 0.15 0.05 0.03 0.07 0.01 0.01 22 1 -0.02 0.11 0.05 0.08 0.13 -0.07 0.01 0.16 0.01 23 1 0.03 -0.05 0.11 0.06 -0.23 0.03 0.02 -0.04 0.06 24 6 -0.02 -0.05 -0.02 -0.07 -0.04 0.01 -0.02 0.03 -0.02 25 1 0.01 0.15 -0.03 0.11 0.12 0.08 -0.04 -0.04 -0.02 26 1 -0.13 0.13 -0.06 -0.14 0.09 -0.24 0.00 -0.01 -0.03 27 1 0.11 -0.02 0.09 0.20 0.03 -0.04 -0.08 0.02 -0.08 28 8 0.00 0.01 0.02 -0.04 0.01 -0.01 -0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 39 1 -0.02 -0.05 -0.26 -0.01 0.04 0.20 -0.03 -0.11 -0.57 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1317.6596 1367.5627 1385.1470 Red. masses -- 1.3088 1.4089 1.4593 Frc consts -- 1.3389 1.5525 1.6496 IR Inten -- 31.4901 1.1467 15.9835 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 2 6 -0.02 0.06 -0.04 0.02 0.00 -0.02 0.02 -0.03 -0.01 3 6 -0.05 0.01 0.03 -0.06 -0.01 0.00 -0.08 0.00 0.03 4 1 -0.30 -0.01 0.19 0.13 0.00 -0.09 0.33 0.04 -0.15 5 1 0.48 0.00 -0.32 0.25 -0.04 -0.21 0.24 0.03 -0.17 6 6 0.06 -0.06 0.01 0.00 0.03 0.14 0.04 0.05 0.05 7 1 0.14 -0.04 0.04 -0.01 -0.07 -0.35 -0.11 -0.06 -0.28 8 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.01 9 1 -0.01 0.01 0.01 0.03 0.08 -0.02 0.05 0.11 -0.03 10 1 -0.03 -0.02 -0.03 0.02 0.07 -0.05 0.03 0.10 -0.07 11 1 -0.01 0.02 -0.04 -0.03 0.04 -0.05 -0.05 0.07 -0.08 12 6 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 13 1 0.02 0.06 -0.01 0.04 0.01 -0.02 0.01 -0.01 0.00 14 1 -0.04 0.03 -0.08 -0.01 0.00 -0.02 0.01 -0.04 -0.01 15 1 0.00 -0.04 -0.04 0.03 0.00 -0.01 0.01 0.01 -0.01 16 6 -0.03 0.06 0.02 -0.03 -0.01 -0.02 0.04 -0.03 0.04 17 6 -0.04 0.01 -0.02 0.09 0.02 0.01 -0.11 -0.04 -0.07 18 1 -0.34 -0.08 -0.18 -0.21 -0.06 -0.10 0.58 0.16 0.30 19 1 0.47 0.11 0.24 -0.37 -0.06 -0.23 0.24 0.09 0.08 20 6 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 21 1 -0.01 -0.01 -0.01 -0.04 -0.10 0.02 0.08 0.10 -0.01 22 1 -0.02 -0.02 0.04 -0.02 -0.11 -0.03 0.02 0.11 0.01 23 1 -0.01 0.03 0.03 0.04 -0.07 -0.05 -0.03 0.07 0.08 24 6 0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 25 1 0.01 0.05 -0.02 -0.04 -0.02 -0.02 0.02 -0.03 0.01 26 1 -0.03 0.05 0.06 0.01 0.01 -0.03 0.03 -0.05 0.03 27 1 0.01 -0.02 0.06 -0.03 -0.01 -0.01 0.01 0.01 0.02 28 8 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 29 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.05 0.00 -0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 -0.02 0.02 0.00 0.00 -0.01 0.04 -0.03 0.05 39 1 0.04 -0.04 -0.04 -0.04 -0.12 -0.62 0.09 -0.05 -0.05 40 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 70 71 72 A A A Frequencies -- 1391.9325 1398.5501 1399.3885 Red. masses -- 2.5411 1.2156 1.4957 Frc consts -- 2.9007 1.4008 1.7257 IR Inten -- 552.6783 4.8182 103.1491 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 -0.02 -0.01 -0.01 0.00 0.02 0.03 -0.04 -0.02 3 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 -0.08 -0.01 0.08 4 1 0.29 0.01 -0.18 -0.01 0.00 0.02 0.55 0.02 -0.40 5 1 0.09 0.05 -0.04 -0.06 0.02 0.05 0.10 0.05 -0.03 6 6 0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.00 -0.10 7 1 -0.01 0.05 0.26 0.01 0.02 0.10 -0.02 0.10 0.51 8 6 0.00 -0.02 0.02 0.01 -0.08 0.04 -0.01 0.00 0.01 9 1 0.05 0.13 -0.03 -0.01 0.43 -0.03 0.07 0.07 -0.03 10 1 0.02 0.10 -0.08 0.04 0.26 -0.28 0.01 0.06 -0.03 11 1 -0.06 0.07 -0.09 -0.19 0.30 -0.19 -0.02 0.00 -0.08 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.02 0.03 0.02 13 1 -0.02 -0.02 0.02 -0.15 0.08 0.07 0.06 -0.06 -0.02 14 1 -0.02 0.05 0.03 -0.01 0.10 0.12 0.04 -0.13 -0.04 15 1 -0.06 0.00 0.03 -0.06 0.05 0.16 0.07 -0.01 -0.09 16 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.01 -0.02 17 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.03 0.03 0.04 18 1 -0.08 -0.02 -0.08 -0.02 0.00 0.01 -0.20 -0.06 -0.19 19 1 0.06 0.03 0.04 0.04 -0.01 0.04 0.01 0.02 0.03 20 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.01 -0.02 0.00 21 1 0.00 0.00 0.00 0.03 -0.32 0.12 -0.02 0.05 -0.02 22 1 0.00 0.01 0.01 -0.04 -0.28 -0.13 0.02 0.05 0.02 23 1 -0.01 0.02 0.00 0.14 -0.27 -0.06 -0.04 0.07 -0.02 24 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 25 1 -0.01 0.01 -0.01 0.13 -0.05 0.07 -0.04 0.02 -0.02 26 1 -0.01 0.01 0.00 0.02 -0.05 0.11 -0.02 0.04 -0.04 27 1 -0.01 0.00 0.00 0.05 0.01 0.13 -0.03 -0.01 -0.04 28 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 30 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 32 8 -0.05 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 33 6 0.19 -0.03 0.23 -0.02 0.00 -0.02 -0.07 -0.01 -0.06 34 8 -0.05 0.07 -0.12 0.00 -0.01 0.01 0.01 -0.02 0.03 35 8 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.58 0.00 -0.49 0.06 0.00 0.05 0.16 0.00 0.12 39 1 0.02 -0.01 -0.01 0.00 0.01 0.07 0.02 0.00 -0.02 40 1 0.07 0.05 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.00 73 74 75 A A A Frequencies -- 1406.8021 1408.0953 1424.4096 Red. masses -- 1.2800 2.4245 1.2068 Frc consts -- 1.4925 2.8323 1.4426 IR Inten -- 18.9868 481.2795 10.7692 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 4 1 -0.10 -0.01 0.07 0.00 0.00 -0.02 0.03 -0.01 -0.05 5 1 -0.05 -0.01 0.03 -0.04 -0.01 0.03 0.02 -0.02 -0.01 6 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 7 1 0.07 0.01 -0.06 0.03 0.02 0.04 0.02 0.01 0.02 8 6 0.01 -0.06 0.03 0.00 -0.03 0.01 0.00 0.01 -0.01 9 1 0.03 0.27 -0.03 0.01 0.13 -0.02 0.02 -0.06 0.00 10 1 0.06 0.18 -0.16 0.03 0.08 -0.07 0.01 -0.03 0.05 11 1 -0.15 0.23 -0.14 -0.06 0.10 -0.06 0.02 -0.03 0.01 12 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.03 13 1 -0.15 0.09 0.07 -0.07 0.05 0.03 -0.16 0.08 0.07 14 1 -0.02 0.14 0.13 0.01 0.02 0.06 -0.01 0.12 0.14 15 1 -0.08 0.05 0.16 0.00 0.03 0.07 -0.06 0.05 0.16 16 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 17 6 0.01 0.00 0.01 0.02 0.01 0.01 0.02 0.01 0.02 18 1 -0.03 -0.01 -0.02 -0.05 -0.02 -0.04 -0.07 -0.03 -0.10 19 1 -0.05 0.00 -0.03 -0.05 -0.01 -0.02 -0.09 0.02 -0.07 20 6 0.01 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 21 1 0.02 0.35 -0.11 0.00 0.15 -0.05 0.03 0.24 -0.07 22 1 0.08 0.31 0.11 0.04 0.12 0.04 0.05 0.20 0.07 23 1 -0.17 0.34 0.08 -0.08 0.14 0.02 -0.11 0.22 0.07 24 6 0.03 -0.01 0.05 0.01 -0.01 0.02 -0.06 0.03 -0.09 25 1 -0.21 0.08 -0.11 -0.09 0.04 -0.05 0.42 -0.19 0.23 26 1 -0.04 0.09 -0.20 -0.02 0.04 -0.09 0.07 -0.16 0.39 27 1 -0.09 -0.02 -0.21 -0.04 -0.01 -0.10 0.15 0.03 0.43 28 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.05 0.03 0.04 0.13 -0.09 -0.11 0.01 -0.01 -0.01 30 6 0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 31 1 -0.07 -0.01 0.03 0.16 0.03 -0.07 0.01 0.00 0.00 32 8 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 33 6 -0.05 -0.05 -0.01 0.18 0.21 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 35 8 0.02 0.03 -0.01 -0.08 -0.12 0.03 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 38 1 -0.03 0.07 -0.12 0.29 -0.32 0.64 0.01 0.00 0.02 39 1 0.02 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.07 40 1 -0.05 -0.02 0.05 0.13 0.06 -0.14 0.01 0.00 -0.01 76 77 78 A A A Frequencies -- 1426.8170 1453.6549 1469.8360 Red. masses -- 1.2122 1.2155 1.0500 Frc consts -- 1.4540 1.5133 1.3365 IR Inten -- 21.6421 88.0305 3.2764 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.03 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 4 1 -0.13 0.00 0.12 -0.02 0.00 0.03 0.03 0.01 0.07 5 1 -0.10 0.01 0.07 -0.03 0.00 0.02 0.00 0.07 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.01 -0.04 0.01 0.00 -0.01 0.03 0.01 0.00 8 6 0.00 -0.05 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 9 1 0.03 0.23 -0.03 0.00 0.01 0.00 0.28 -0.04 -0.10 10 1 0.04 0.15 -0.14 0.02 0.01 0.01 0.13 -0.01 0.19 11 1 -0.12 0.18 -0.12 -0.01 0.01 0.02 -0.07 0.08 -0.17 12 6 -0.05 0.05 0.08 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.41 -0.21 -0.19 0.01 -0.01 0.00 -0.04 -0.11 0.04 14 1 0.02 -0.30 -0.35 0.00 0.00 0.00 0.01 0.04 0.06 15 1 0.16 -0.12 -0.38 0.00 0.00 0.00 -0.06 -0.04 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 18 1 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.03 0.13 19 1 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.14 0.05 20 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 0.00 21 1 0.04 0.11 -0.03 0.01 0.00 0.01 -0.37 0.02 -0.11 22 1 0.04 0.09 0.02 0.02 0.00 -0.02 -0.13 0.12 0.23 23 1 -0.06 0.12 0.04 -0.01 0.01 -0.02 0.06 -0.16 -0.17 24 6 -0.02 0.01 -0.03 0.01 0.00 0.00 -0.03 -0.02 0.00 25 1 0.14 -0.07 0.08 -0.02 -0.04 0.00 0.12 0.41 0.01 26 1 0.02 -0.05 0.12 -0.01 0.02 -0.04 0.03 -0.10 0.28 27 1 0.05 0.01 0.13 -0.03 -0.01 0.01 0.21 0.07 -0.29 28 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 0.00 0.55 -0.35 -0.09 0.05 -0.03 0.04 30 6 0.00 0.00 0.00 -0.09 0.00 0.03 0.00 -0.01 -0.01 31 1 -0.01 0.00 0.00 0.29 0.00 -0.09 -0.05 0.02 0.01 32 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 33 6 0.01 0.01 0.00 -0.04 -0.06 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 38 1 -0.04 0.02 -0.04 0.12 0.01 -0.09 0.03 -0.02 -0.02 39 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.01 40 1 -0.01 0.00 0.00 0.47 0.33 -0.29 0.04 0.06 0.04 79 80 81 A A A Frequencies -- 1475.9200 1477.0124 1478.1418 Red. masses -- 1.0637 1.0961 1.0588 Frc consts -- 1.3651 1.4089 1.3630 IR Inten -- 23.5656 64.1568 5.3706 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 4 1 0.04 0.03 0.15 -0.03 -0.02 -0.10 -0.03 0.00 0.06 5 1 -0.01 0.13 0.01 -0.01 -0.10 0.00 0.00 0.03 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 7 1 -0.02 -0.01 -0.03 0.10 0.04 0.00 -0.20 -0.06 0.03 8 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.00 9 1 0.22 0.10 -0.09 -0.20 -0.08 0.07 0.28 -0.08 -0.10 10 1 -0.10 -0.16 0.09 0.08 0.14 -0.08 0.18 0.03 0.21 11 1 0.04 -0.11 -0.30 -0.03 0.09 0.27 -0.09 0.13 -0.12 12 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 13 1 -0.12 -0.07 0.08 0.11 0.13 -0.08 -0.05 -0.17 0.06 14 1 0.10 -0.10 0.17 -0.06 0.03 -0.16 0.00 0.07 0.08 15 1 0.13 0.00 -0.09 -0.04 0.04 0.13 -0.11 -0.07 -0.13 16 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 18 1 -0.06 0.02 0.12 0.00 0.01 0.01 0.08 -0.04 -0.22 19 1 0.00 -0.12 0.05 -0.02 -0.02 0.00 -0.01 0.22 -0.10 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 21 1 -0.12 -0.12 0.01 -0.01 0.04 -0.02 0.08 0.18 -0.05 22 1 0.14 0.14 -0.06 -0.05 -0.02 0.04 -0.24 -0.20 0.15 23 1 -0.08 0.01 -0.26 0.02 -0.02 0.04 0.15 -0.09 0.35 24 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 25 1 0.02 -0.17 0.03 0.03 0.22 -0.01 -0.14 -0.15 -0.04 26 1 -0.08 0.14 -0.08 0.04 -0.08 0.13 0.09 -0.12 -0.18 27 1 -0.18 -0.06 0.13 0.14 0.04 -0.17 0.10 0.03 0.10 28 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.14 0.07 -0.13 -0.20 0.08 -0.26 -0.06 0.03 -0.09 30 6 0.00 0.03 0.03 -0.01 0.02 0.05 0.00 0.01 0.01 31 1 0.32 -0.17 -0.03 0.45 -0.11 -0.09 0.14 -0.04 -0.03 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 -0.06 0.05 0.05 0.02 0.01 0.08 -0.01 0.02 0.04 39 1 -0.01 0.02 0.00 0.05 -0.09 0.01 -0.11 0.18 -0.02 40 1 -0.12 -0.26 -0.28 -0.15 -0.31 -0.31 -0.05 -0.10 -0.10 82 83 84 A A A Frequencies -- 1480.3925 1482.8293 1486.8201 Red. masses -- 1.0579 1.0598 1.0777 Frc consts -- 1.3659 1.3729 1.4036 IR Inten -- 8.1406 10.6083 14.2804 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.02 4 1 0.02 0.00 0.00 0.01 0.02 0.09 -0.21 -0.07 -0.29 5 1 -0.01 0.01 0.00 -0.01 0.07 0.01 -0.01 -0.34 0.00 6 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.08 0.03 0.00 -0.20 -0.07 0.01 0.01 0.00 -0.04 8 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.01 9 1 0.09 -0.10 -0.03 -0.06 0.20 0.01 0.11 0.07 -0.04 10 1 0.16 0.07 0.11 -0.27 -0.17 -0.14 -0.05 -0.07 0.03 11 1 -0.06 0.11 0.06 0.11 -0.21 -0.19 0.01 -0.04 -0.16 12 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 1 0.07 -0.06 -0.03 -0.07 0.06 0.02 0.04 0.15 -0.05 14 1 -0.08 0.14 -0.08 0.09 -0.14 0.09 0.01 -0.09 -0.08 15 1 -0.19 -0.05 0.00 0.20 0.05 0.01 0.11 0.06 0.10 16 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.03 0.04 18 1 -0.02 0.01 0.06 0.01 -0.01 -0.06 0.26 -0.06 -0.39 19 1 0.00 -0.06 0.03 -0.01 0.04 -0.03 0.01 0.43 -0.18 20 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 -0.10 -0.06 0.00 0.19 0.06 0.03 -0.24 -0.09 -0.03 22 1 0.05 0.08 -0.01 0.00 -0.09 -0.06 0.01 0.13 0.07 23 1 -0.02 -0.03 -0.15 -0.01 0.09 0.17 -0.01 -0.09 -0.23 24 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 25 1 -0.01 -0.18 0.02 0.04 0.25 -0.01 0.05 0.03 0.02 26 1 -0.05 0.09 -0.10 0.04 -0.08 0.16 -0.06 0.08 0.04 27 1 -0.14 -0.04 0.14 0.14 0.05 -0.19 -0.08 -0.02 -0.03 28 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.10 -0.02 -0.46 -0.05 -0.02 -0.32 0.00 0.00 -0.02 30 6 0.01 -0.04 0.03 0.00 -0.03 0.02 0.00 0.00 0.00 31 1 0.05 0.54 -0.19 0.09 0.34 -0.14 0.00 0.02 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.11 -0.08 -0.04 0.08 -0.05 -0.08 0.00 0.00 -0.04 39 1 0.05 -0.07 0.02 -0.11 0.19 -0.04 0.01 -0.01 0.02 40 1 -0.09 0.05 0.30 -0.04 0.03 0.15 0.00 0.01 0.01 85 86 87 A A A Frequencies -- 1489.6911 1492.0369 1499.0335 Red. masses -- 1.0582 1.0512 1.0767 Frc consts -- 1.3835 1.3788 1.4255 IR Inten -- 5.7432 3.3101 4.2030 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 4 1 -0.10 -0.03 -0.11 0.04 0.02 0.09 0.25 0.09 0.43 5 1 0.02 -0.13 -0.02 -0.01 0.09 0.01 0.00 0.46 0.01 6 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 7 1 0.22 0.07 -0.03 -0.22 -0.07 0.01 0.06 0.01 -0.01 8 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 9 1 -0.13 -0.06 0.06 0.05 -0.05 -0.02 -0.23 0.03 0.08 10 1 0.05 0.09 -0.05 0.09 0.04 0.06 -0.09 0.03 -0.16 11 1 -0.02 0.05 0.18 -0.03 0.06 0.03 0.05 -0.05 0.15 12 6 0.00 0.03 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 13 1 -0.28 -0.39 0.23 0.08 -0.14 -0.01 0.01 -0.06 0.01 14 1 0.16 -0.06 0.43 -0.11 0.20 -0.08 -0.03 0.06 0.00 15 1 0.10 -0.13 -0.39 -0.29 -0.09 -0.05 -0.08 -0.03 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.02 17 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 18 1 0.07 -0.01 -0.10 0.07 -0.02 -0.12 0.14 -0.05 -0.30 19 1 0.00 0.11 -0.04 -0.02 0.12 -0.07 0.00 0.31 -0.13 20 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.01 21 1 0.09 -0.04 0.04 0.20 -0.06 0.08 -0.22 -0.06 -0.04 22 1 0.06 -0.04 -0.09 0.15 -0.03 -0.19 -0.01 0.13 0.09 23 1 -0.02 0.04 0.00 -0.07 0.12 0.00 -0.01 -0.06 -0.19 24 6 0.00 -0.01 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.00 25 1 0.04 0.09 0.00 0.25 0.22 0.09 -0.06 -0.02 -0.03 26 1 -0.02 0.03 0.07 -0.22 0.33 0.28 0.06 -0.09 -0.05 27 1 -0.01 0.00 -0.07 -0.31 -0.09 -0.17 0.10 0.03 0.02 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 -0.02 0.00 -0.06 -0.02 0.02 0.07 0.01 -0.01 -0.01 30 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 31 1 0.04 0.05 -0.03 0.00 -0.08 0.03 0.00 0.00 0.00 32 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 -0.10 0.05 -0.04 0.03 -0.02 0.03 0.09 39 1 0.12 -0.20 0.03 -0.11 0.19 -0.04 0.01 -0.05 0.01 40 1 -0.01 -0.01 0.01 0.00 -0.03 -0.05 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1500.3375 1503.2998 1506.8842 Red. masses -- 1.0566 1.0723 1.0675 Frc consts -- 1.4013 1.4278 1.4282 IR Inten -- 31.2702 32.0849 59.3669 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.01 4 1 -0.01 -0.01 -0.05 0.12 0.04 0.19 0.03 0.01 0.05 5 1 -0.02 -0.06 0.01 0.00 0.21 0.00 0.00 0.05 0.00 6 6 -0.02 0.01 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 7 1 0.17 0.05 -0.02 0.41 0.13 -0.04 -0.01 0.00 0.00 8 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 9 1 0.18 0.06 -0.07 0.22 -0.09 -0.08 -0.01 -0.01 0.00 10 1 -0.06 -0.14 0.11 0.09 -0.06 0.20 0.01 0.01 0.00 11 1 0.04 -0.10 -0.22 -0.03 0.03 -0.12 0.00 0.01 0.02 12 6 0.02 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.09 -0.12 -0.03 0.00 0.23 -0.04 0.00 0.03 0.00 14 1 -0.12 0.21 -0.10 0.05 -0.15 -0.05 0.01 -0.02 0.00 15 1 -0.29 -0.08 -0.02 0.20 0.11 0.15 0.02 0.01 0.02 16 6 -0.02 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 -0.01 -0.06 0.06 -0.01 -0.09 0.00 0.00 -0.02 19 1 0.02 0.07 -0.02 -0.02 0.09 -0.04 0.00 0.02 -0.01 20 6 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.23 -0.17 0.12 0.21 0.05 0.04 -0.03 0.00 -0.01 22 1 0.25 0.00 -0.29 -0.05 -0.20 -0.06 0.00 0.02 0.01 23 1 -0.13 0.17 -0.10 0.06 0.00 0.23 0.00 -0.01 -0.03 24 6 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 1 -0.16 0.07 -0.09 0.09 0.06 0.04 -0.03 -0.05 -0.01 26 1 0.18 -0.29 -0.06 -0.09 0.14 0.09 0.02 -0.03 -0.04 27 1 0.33 0.10 -0.04 -0.14 -0.04 -0.06 0.02 0.00 0.05 28 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.01 0.01 0.04 0.00 0.00 0.00 -0.16 0.07 0.17 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 31 1 0.00 -0.04 0.01 -0.02 0.02 0.00 0.05 -0.11 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 33 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 38 1 0.04 -0.03 0.05 0.00 0.00 -0.01 0.53 -0.50 -0.60 39 1 0.09 -0.15 0.01 0.20 -0.35 0.07 -0.01 0.01 0.00 40 1 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.06 -0.07 91 92 93 A A A Frequencies -- 1511.8765 1522.6842 1600.2800 Red. masses -- 1.0560 1.8882 8.0784 Frc consts -- 1.4222 2.5794 12.1889 IR Inten -- 34.0715 980.2496 373.0567 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.55 -0.10 0.00 2 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.02 0.01 0.05 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 4 1 0.00 0.01 0.09 0.07 0.01 0.01 0.07 0.02 0.03 5 1 0.03 0.08 -0.01 0.00 0.05 0.00 -0.07 0.01 0.01 6 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.20 -0.07 0.02 0.01 0.01 0.02 0.01 0.01 0.00 8 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 9 1 0.09 -0.24 -0.02 0.01 0.01 0.00 -0.05 0.00 0.00 10 1 0.31 0.19 0.17 -0.02 -0.02 0.00 -0.04 -0.07 0.03 11 1 -0.14 0.25 0.18 0.01 -0.02 -0.03 0.05 -0.08 0.06 12 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 13 1 -0.08 0.20 0.01 0.06 0.04 -0.04 -0.05 0.04 0.03 14 1 0.12 -0.23 0.05 -0.08 0.11 -0.09 0.01 0.03 0.03 15 1 0.32 0.10 0.08 -0.15 0.00 0.09 -0.02 0.01 0.06 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.06 0.00 -0.04 19 1 0.03 0.05 -0.01 0.01 0.01 0.00 -0.07 0.01 -0.01 20 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.01 21 1 0.09 -0.17 0.08 0.01 0.00 0.00 -0.05 0.01 0.00 22 1 0.24 0.09 -0.22 0.01 0.00 -0.01 -0.04 -0.07 0.01 23 1 -0.13 0.13 -0.20 0.00 0.01 0.00 0.05 -0.09 -0.02 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 25 1 -0.08 0.04 -0.05 0.00 0.02 0.00 -0.05 0.01 -0.03 26 1 0.09 -0.14 -0.02 0.01 -0.01 0.01 0.01 0.02 -0.04 27 1 0.16 0.05 -0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.05 28 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.43 0.07 0.00 29 1 0.01 -0.01 0.00 0.05 -0.05 -0.17 -0.06 0.09 0.20 30 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.03 0.00 -0.04 31 1 -0.03 0.03 0.00 0.21 0.03 -0.06 -0.25 -0.04 0.06 32 8 0.00 0.00 0.00 0.02 -0.04 0.05 0.01 -0.01 0.01 33 6 0.00 0.01 -0.01 0.00 0.17 -0.16 0.01 0.03 -0.02 34 8 0.00 0.00 0.00 0.01 -0.05 0.07 0.00 -0.01 0.01 35 8 0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 -0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.02 0.00 0.00 38 1 -0.08 0.05 -0.02 -0.47 0.32 -0.66 -0.46 0.03 -0.10 39 1 -0.11 0.18 -0.03 0.01 -0.01 0.00 0.02 -0.02 0.00 40 1 0.00 0.02 0.04 0.03 -0.02 -0.11 -0.09 0.01 0.22 94 95 96 A A A Frequencies -- 2922.2976 2952.9646 2991.9758 Red. masses -- 1.0369 1.0971 1.0956 Frc consts -- 5.2172 5.6368 5.7788 IR Inten -- 317.4175 124.0251 98.6391 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.13 -0.26 0.03 -0.10 -0.14 -0.01 0.45 0.83 -0.09 30 6 0.04 -0.04 -0.01 -0.04 0.02 -0.08 -0.04 -0.08 -0.01 31 1 0.16 0.15 0.47 0.24 0.26 0.72 0.09 0.06 0.27 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.52 0.53 -0.30 0.36 -0.39 0.20 -0.10 0.06 -0.06 97 98 99 A A A Frequencies -- 3035.9539 3038.0287 3042.1132 Red. masses -- 1.0600 1.0622 1.0605 Frc consts -- 5.7565 5.7764 5.7826 IR Inten -- 15.2688 20.3474 29.4607 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.06 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 4 1 -0.13 0.71 -0.13 0.01 -0.03 0.01 0.01 -0.06 0.01 5 1 0.33 -0.06 0.50 -0.04 0.01 -0.06 0.08 -0.01 0.12 6 6 0.00 0.02 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 7 1 0.04 -0.14 0.03 0.06 -0.22 0.04 -0.18 0.71 -0.13 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 0.01 0.08 10 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.05 -0.04 -0.04 11 1 0.02 0.01 0.00 0.01 0.01 0.00 -0.08 -0.04 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.09 -0.02 -0.13 0.01 0.00 0.01 -0.05 -0.01 -0.08 14 1 0.10 0.05 -0.02 -0.01 0.00 0.00 0.06 0.03 -0.02 15 1 0.02 -0.12 0.06 0.00 0.01 -0.01 0.01 -0.07 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.05 0.05 -0.01 0.00 0.02 18 1 -0.01 0.04 -0.01 -0.15 0.78 -0.16 -0.02 0.08 -0.01 19 1 0.00 0.00 -0.01 0.24 -0.21 -0.39 0.11 -0.09 -0.17 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 0.01 0.05 0.01 -0.01 -0.05 22 1 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.04 -0.02 0.04 23 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.05 -0.02 0.01 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.05 0.01 0.08 -0.02 0.01 0.04 26 1 0.00 0.00 0.00 0.05 0.04 0.00 0.03 0.02 0.00 27 1 0.00 0.00 0.00 0.02 -0.07 -0.01 0.01 -0.03 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.06 -0.03 0.01 -0.02 -0.01 0.01 -0.46 -0.30 0.08 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3045.0621 3049.5456 3052.0150 Red. masses -- 1.0368 1.0360 1.0371 Frc consts -- 5.6642 5.6765 5.6919 IR Inten -- 25.4572 3.1760 54.0720 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.03 0.15 -0.03 -0.01 0.05 -0.01 -0.01 0.08 -0.01 5 1 0.08 -0.01 0.12 0.02 0.00 0.04 0.01 0.00 0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.02 0.09 -0.02 -0.01 0.03 0.00 0.02 -0.08 0.02 8 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.03 -0.03 9 1 -0.07 -0.03 -0.19 0.10 0.04 0.27 0.17 0.06 0.44 10 1 -0.07 0.06 0.06 0.14 -0.12 -0.12 0.19 -0.16 -0.16 11 1 0.16 0.08 -0.01 -0.27 -0.14 0.01 -0.42 -0.22 0.02 12 6 0.02 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 1 0.32 0.07 0.49 0.07 0.02 0.11 0.07 0.01 0.10 14 1 -0.42 -0.22 0.11 -0.10 -0.05 0.03 -0.10 -0.05 0.02 15 1 -0.09 0.44 -0.21 -0.02 0.11 -0.05 -0.02 0.10 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 19 1 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 0.03 20 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 21 1 0.01 -0.01 -0.05 -0.12 0.12 0.44 0.03 -0.03 -0.11 22 1 0.03 -0.01 0.03 -0.21 0.09 -0.19 0.03 -0.01 0.02 23 1 -0.05 -0.02 0.01 0.39 0.19 -0.10 -0.08 -0.04 0.02 24 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.03 25 1 -0.01 0.00 0.02 0.15 -0.04 -0.26 -0.20 0.06 0.34 26 1 0.02 0.01 0.00 -0.22 -0.14 0.00 0.29 0.19 0.00 27 1 0.00 -0.02 0.00 -0.05 0.21 0.02 0.07 -0.29 -0.03 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.10 -0.07 0.02 -0.04 -0.03 0.01 0.07 0.05 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3054.9560 3074.1095 3081.7124 Red. masses -- 1.0380 1.0982 1.1039 Frc consts -- 5.7077 6.1147 6.1768 IR Inten -- 38.3698 32.6790 29.9266 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.03 0.04 -0.04 4 1 0.01 -0.05 0.01 -0.02 0.13 -0.02 0.07 -0.42 0.07 5 1 0.00 0.00 0.00 -0.20 0.03 -0.30 0.28 -0.04 0.42 6 6 0.00 -0.01 0.00 0.05 0.06 -0.01 0.00 0.00 0.00 7 1 -0.02 0.08 -0.01 0.11 -0.37 0.07 0.01 -0.03 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 -0.03 -0.22 0.01 0.00 0.01 0.00 0.00 -0.01 10 1 -0.08 0.07 0.07 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.21 0.11 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.04 0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 15 1 0.01 -0.04 0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.05 -0.03 18 1 0.02 -0.13 0.03 0.00 0.02 -0.01 -0.06 0.38 -0.09 19 1 -0.01 0.01 0.02 -0.15 0.13 0.25 -0.30 0.24 0.49 20 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.11 0.41 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 -0.18 0.08 -0.17 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.36 0.18 -0.10 0.00 0.00 0.00 0.01 0.01 0.00 24 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.20 0.06 0.35 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.30 0.20 0.00 0.02 0.01 0.00 0.02 0.01 0.00 27 1 0.08 -0.31 -0.03 0.01 -0.02 0.00 0.01 -0.04 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 -0.01 0.00 -0.65 -0.39 0.11 -0.03 -0.02 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3087.7697 3113.4486 3115.4120 Red. masses -- 1.1045 1.1025 1.1030 Frc consts -- 6.2044 6.2965 6.3073 IR Inten -- 41.1538 2.1533 6.0760 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.07 0.43 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.23 0.03 -0.36 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.40 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.01 0.00 0.00 9 1 -0.01 0.00 -0.02 0.17 0.06 0.47 -0.01 0.00 -0.02 10 1 0.01 -0.01 -0.01 -0.05 0.03 0.02 -0.01 0.01 0.01 11 1 0.02 0.01 0.00 0.43 0.22 -0.03 -0.05 -0.03 0.00 12 6 0.00 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.01 13 1 0.01 0.00 0.02 -0.26 -0.06 -0.42 0.09 0.02 0.14 14 1 0.00 0.00 0.00 -0.34 -0.18 0.10 0.11 0.06 -0.03 15 1 0.01 -0.04 0.02 -0.03 0.22 -0.09 0.01 -0.07 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.36 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.22 0.18 0.36 0.00 0.00 0.01 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.07 21 1 0.00 0.00 0.01 -0.03 0.04 0.13 -0.16 0.17 0.60 22 1 0.01 0.00 0.01 0.02 -0.01 0.02 0.08 -0.03 0.05 23 1 0.02 0.01 -0.01 -0.10 -0.05 0.02 -0.54 -0.28 0.13 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 25 1 0.00 0.00 0.00 0.02 -0.01 -0.04 0.12 -0.04 -0.21 26 1 0.01 0.01 0.00 0.04 0.02 0.00 0.21 0.14 0.00 27 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.23 0.14 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3118.0842 3122.0619 3137.5817 Red. masses -- 1.1018 1.1022 1.1056 Frc consts -- 6.3116 6.3299 6.4126 IR Inten -- 42.3499 33.8268 6.8522 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.18 0.06 0.49 -0.01 0.00 -0.02 -0.01 0.00 -0.01 10 1 -0.05 0.03 0.03 -0.01 0.01 0.01 0.06 -0.05 -0.05 11 1 0.41 0.22 -0.03 -0.03 -0.02 0.00 0.05 0.03 0.00 12 6 -0.05 0.00 -0.04 0.00 0.00 0.00 -0.03 -0.08 0.04 13 1 0.28 0.06 0.44 -0.01 0.00 -0.02 -0.07 -0.03 -0.09 14 1 0.32 0.17 -0.10 -0.01 -0.01 0.00 0.55 0.28 -0.14 15 1 0.04 -0.23 0.10 0.00 0.01 0.00 -0.14 0.67 -0.30 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.00 21 1 0.01 -0.02 -0.06 -0.07 0.07 0.25 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.05 -0.02 0.03 -0.04 0.02 -0.03 23 1 0.07 0.03 -0.02 -0.21 -0.11 0.05 -0.02 -0.01 0.01 24 6 0.01 0.00 0.00 0.07 0.01 -0.04 0.00 0.00 0.00 25 1 -0.03 0.01 0.05 -0.31 0.10 0.56 0.00 0.00 0.00 26 1 -0.05 -0.03 0.00 -0.54 -0.37 -0.02 -0.01 -0.01 0.00 27 1 0.00 0.01 0.00 -0.01 0.10 0.00 0.00 -0.02 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3140.0960 3140.4694 3156.0185 Red. masses -- 1.1039 1.1025 1.0983 Frc consts -- 6.4128 6.4063 6.4453 IR Inten -- 12.8759 14.0061 43.8267 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 8 6 0.00 0.00 0.00 -0.05 0.02 0.04 -0.04 0.02 0.03 9 1 0.00 0.00 0.00 -0.07 -0.02 -0.15 -0.05 -0.01 -0.11 10 1 0.01 -0.01 -0.01 0.45 -0.40 -0.37 0.36 -0.31 -0.29 11 1 0.01 0.00 0.00 0.25 0.14 -0.01 0.16 0.09 0.00 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 14 1 0.01 0.01 0.00 -0.06 -0.03 0.02 -0.01 0.00 0.00 15 1 0.00 0.01 -0.01 0.02 -0.10 0.04 0.00 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.05 0.00 0.03 -0.06 0.01 -0.04 21 1 -0.01 0.01 0.02 0.04 -0.03 -0.10 -0.05 0.04 0.14 22 1 0.00 0.00 0.00 -0.38 0.17 -0.34 0.52 -0.23 0.46 23 1 0.00 0.00 0.00 -0.21 -0.11 0.06 0.22 0.12 -0.07 24 6 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.14 0.03 0.24 0.00 0.00 0.01 0.01 0.00 -0.01 26 1 0.35 0.22 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 27 1 -0.22 0.83 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 11 and mass 22.98977 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 271.13957 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3746.300566999.895987937.02575 X 0.01188 0.94025 -0.34029 Y 0.99380 -0.04873 -0.09995 Z 0.11056 0.33699 0.93500 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02312 0.01237 0.01091 Rotational constants (GHZ): 0.48174 0.25782 0.22738 1 imaginary frequencies ignored. Zero-point vibrational energy 855228.1 (Joules/Mol) 204.40441 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.59 44.41 68.40 81.04 103.62 (Kelvin) 107.13 133.93 138.81 149.91 166.77 185.23 204.59 244.24 268.94 279.42 298.47 343.13 358.38 380.20 392.90 398.13 408.43 423.95 434.02 462.82 494.36 556.93 567.02 597.24 640.98 670.03 691.33 768.76 797.43 889.82 972.72 985.96 1076.92 1104.78 1134.78 1215.67 1251.02 1270.89 1303.56 1360.61 1364.87 1376.70 1399.18 1414.51 1474.42 1481.61 1504.45 1541.21 1543.66 1558.83 1607.52 1632.63 1659.02 1674.22 1685.79 1760.69 1777.80 1796.28 1805.37 1813.01 1895.82 1967.62 1992.92 2002.68 2012.20 2013.41 2024.07 2025.93 2049.41 2052.87 2091.48 2114.76 2123.52 2125.09 2126.71 2129.95 2133.46 2139.20 2143.33 2146.71 2156.77 2158.65 2162.91 2168.07 2175.25 2190.80 2302.44 4204.53 4248.65 4304.78 4368.06 4371.04 4376.92 4381.16 4387.61 4391.16 4395.39 4422.95 4433.89 4442.61 4479.55 4482.38 4486.22 4491.95 4514.27 4517.89 4518.43 4540.80 Zero-point correction= 0.325739 (Hartree/Particle) Thermal correction to Energy= 0.348252 Thermal correction to Enthalpy= 0.349197 Thermal correction to Gibbs Free Energy= 0.273132 Sum of electronic and zero-point Energies= -1025.555538 Sum of electronic and thermal Energies= -1025.533025 Sum of electronic and thermal Enthalpies= -1025.532081 Sum of electronic and thermal Free Energies= -1025.608146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 218.532 80.076 160.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.691 Rotational 0.889 2.981 33.698 Vibrational 216.754 74.114 83.703 Vibration 1 0.593 1.985 6.269 Vibration 2 0.594 1.984 5.773 Vibration 3 0.595 1.979 4.917 Vibration 4 0.596 1.975 4.582 Vibration 5 0.598 1.967 4.097 Vibration 6 0.599 1.966 4.032 Vibration 7 0.602 1.954 3.594 Vibration 8 0.603 1.952 3.524 Vibration 9 0.605 1.946 3.374 Vibration 10 0.608 1.936 3.167 Vibration 11 0.611 1.925 2.965 Vibration 12 0.616 1.911 2.774 Vibration 13 0.625 1.880 2.438 Vibration 14 0.632 1.858 2.258 Vibration 15 0.635 1.848 2.187 Vibration 16 0.641 1.829 2.066 Vibration 17 0.656 1.782 1.814 Vibration 18 0.662 1.764 1.737 Vibration 19 0.671 1.738 1.633 Vibration 20 0.676 1.723 1.577 Vibration 21 0.678 1.716 1.554 Vibration 22 0.682 1.704 1.510 Vibration 23 0.689 1.684 1.447 Vibration 24 0.694 1.671 1.408 Vibration 25 0.707 1.632 1.302 Vibration 26 0.722 1.588 1.195 Vibration 27 0.756 1.498 1.011 Vibration 28 0.761 1.483 0.985 Vibration 29 0.779 1.437 0.909 Vibration 30 0.805 1.371 0.809 Vibration 31 0.823 1.326 0.750 Vibration 32 0.837 1.293 0.709 Vibration 33 0.889 1.174 0.578 Vibration 34 0.910 1.130 0.535 Vibration 35 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.233544-125 -125.631632 -289.277522 Total V=0 0.157639D+25 24.197665 55.717182 Vib (Bot) 0.257692-140 -140.588899 -323.717902 Vib (Bot) 1 0.861513D+01 0.935262 2.153520 Vib (Bot) 2 0.670797D+01 0.826591 1.903296 Vib (Bot) 3 0.434962D+01 0.638451 1.470088 Vib (Bot) 4 0.366753D+01 0.564373 1.299517 Vib (Bot) 5 0.286294D+01 0.456812 1.051848 Vib (Bot) 6 0.276824D+01 0.442204 1.018211 Vib (Bot) 7 0.220751D+01 0.343902 0.791864 Vib (Bot) 8 0.212857D+01 0.328088 0.755450 Vib (Bot) 9 0.196805D+01 0.294036 0.677043 Vib (Bot) 10 0.176474D+01 0.246681 0.568003 Vib (Bot) 11 0.158399D+01 0.199751 0.459944 Vib (Bot) 12 0.142907D+01 0.155053 0.357022 Vib (Bot) 13 0.118723D+01 0.074536 0.171625 Vib (Bot) 14 0.107191D+01 0.030156 0.069438 Vib (Bot) 15 0.102894D+01 0.012390 0.028530 Vib (Bot) 16 0.958388D+00 -0.018459 -0.042503 Vib (Bot) 17 0.822763D+00 -0.084725 -0.195087 Vib (Bot) 18 0.783891D+00 -0.105744 -0.243485 Vib (Bot) 19 0.733465D+00 -0.134620 -0.309975 Vib (Bot) 20 0.706593D+00 -0.150831 -0.347301 Vib (Bot) 21 0.695991D+00 -0.157397 -0.362419 Vib (Bot) 22 0.675888D+00 -0.170125 -0.391728 Vib (Bot) 23 0.647342D+00 -0.188866 -0.434880 Vib (Bot) 24 0.629841D+00 -0.200769 -0.462287 Vib (Bot) 25 0.583790D+00 -0.233743 -0.538214 Vib (Bot) 26 0.539183D+00 -0.268264 -0.617701 Vib (Bot) 27 0.464768D+00 -0.332764 -0.766217 Vib (Bot) 28 0.454205D+00 -0.342749 -0.789208 Vib (Bot) 29 0.424578D+00 -0.372043 -0.856661 Vib (Bot) 30 0.386326D+00 -0.413046 -0.951074 Vib (Bot) 31 0.363507D+00 -0.439487 -1.011956 Vib (Bot) 32 0.347917D+00 -0.458524 -1.055790 Vib (Bot) 33 0.298110D+00 -0.525624 -1.210294 Vib (Bot) 34 0.281994D+00 -0.549760 -1.265869 Vib (Bot) 35 0.236845D+00 -0.625536 -1.440349 Vib (V=0) 0.173939D+10 9.240398 21.276802 Vib (V=0) 1 0.912963D+01 0.960453 2.211525 Vib (V=0) 2 0.722657D+01 0.858932 1.977765 Vib (V=0) 3 0.487826D+01 0.688265 1.584789 Vib (V=0) 4 0.420145D+01 0.623399 1.435430 Vib (V=0) 5 0.340627D+01 0.532279 1.225618 Vib (V=0) 6 0.331303D+01 0.520226 1.197864 Vib (V=0) 7 0.276342D+01 0.441448 1.016471 Vib (V=0) 8 0.268651D+01 0.429188 0.988241 Vib (V=0) 9 0.253057D+01 0.403219 0.928445 Vib (V=0) 10 0.233420D+01 0.368139 0.847671 Vib (V=0) 11 0.216103D+01 0.334660 0.770584 Vib (V=0) 12 0.201401D+01 0.304062 0.700129 Vib (V=0) 13 0.178822D+01 0.252422 0.581223 Vib (V=0) 14 0.168279D+01 0.226029 0.520450 Vib (V=0) 15 0.164399D+01 0.215900 0.497128 Vib (V=0) 16 0.158098D+01 0.198925 0.458042 Vib (V=0) 17 0.146278D+01 0.165178 0.380336 Vib (V=0) 18 0.142978D+01 0.155268 0.357519 Vib (V=0) 19 0.138768D+01 0.142289 0.327631 Vib (V=0) 20 0.136561D+01 0.135325 0.311598 Vib (V=0) 21 0.135697D+01 0.132571 0.305257 Vib (V=0) 22 0.134073D+01 0.127341 0.293213 Vib (V=0) 23 0.131796D+01 0.119901 0.276082 Vib (V=0) 24 0.130418D+01 0.115336 0.265572 Vib (V=0) 25 0.126864D+01 0.103339 0.237947 Vib (V=0) 26 0.123534D+01 0.091785 0.211342 Vib (V=0) 27 0.118265D+01 0.072856 0.167757 Vib (V=0) 28 0.117550D+01 0.070223 0.161695 Vib (V=0) 29 0.115595D+01 0.062938 0.144920 Vib (V=0) 30 0.113186D+01 0.053793 0.123863 Vib (V=0) 31 0.111817D+01 0.048509 0.111696 Vib (V=0) 32 0.110914D+01 0.044985 0.103581 Vib (V=0) 33 0.108212D+01 0.034277 0.078927 Vib (V=0) 34 0.107404D+01 0.031020 0.071426 Vib (V=0) 35 0.105326D+01 0.022535 0.051889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.175487D+09 8.244245 18.983075 Rotational 0.516443D+07 6.713022 15.457305 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000340 0.000000063 0.000000242 2 6 0.000001403 0.000000248 -0.000000506 3 6 0.000001052 0.000000380 -0.000001668 4 1 0.000000512 0.000000422 -0.000001414 5 1 0.000001966 0.000000466 -0.000002374 6 6 0.000000034 0.000000745 -0.000002540 7 1 0.000000383 0.000000717 -0.000002860 8 6 0.000002333 0.000000030 -0.000000626 9 1 0.000003518 0.000000078 -0.000001116 10 1 0.000002047 0.000000228 -0.000001525 11 1 0.000002670 -0.000000215 0.000000267 12 6 0.000002128 -0.000000350 0.000000313 13 1 0.000003077 -0.000000138 -0.000000151 14 1 0.000002587 -0.000000567 0.000001341 15 1 0.000001375 -0.000000458 0.000000381 16 6 -0.000000949 0.000000246 -0.000000381 17 6 -0.000001363 0.000000477 -0.000001708 18 1 -0.000001818 0.000000498 -0.000001410 19 1 -0.000002044 0.000000742 -0.000002199 20 6 -0.000000752 0.000000188 -0.000000627 21 1 -0.000001516 0.000000370 -0.000000916 22 1 0.000000156 0.000000402 -0.000001393 23 1 -0.000000266 -0.000000039 0.000000277 24 6 -0.000002148 -0.000000054 0.000000638 25 1 -0.000003118 0.000000278 0.000000074 26 1 -0.000002081 -0.000000330 0.000001412 27 1 -0.000002350 -0.000000131 0.000000827 28 8 -0.000000544 0.000000209 0.000002069 29 1 0.000000318 -0.000000892 0.000003913 30 6 0.000001243 -0.000003640 0.000003912 31 1 0.000000828 -0.000000795 0.000002891 32 8 -0.000001514 -0.000000980 0.000000610 33 6 -0.000001004 0.000000257 0.000000252 34 8 -0.000000087 -0.000000369 -0.000000041 35 8 -0.000001740 0.000000175 -0.000000173 36 11 0.000000277 0.000000436 -0.000001423 37 8 -0.000000390 -0.000000342 0.000002302 38 1 -0.000002772 0.000000709 0.000003032 39 1 -0.000000303 0.000000896 -0.000003405 40 1 -0.000001488 0.000000037 0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003913 RMS 0.000001502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001441 RMS 0.000000184 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02165 0.00083 0.00103 0.00162 0.00191 Eigenvalues --- 0.00206 0.00234 0.00284 0.00335 0.00403 Eigenvalues --- 0.00414 0.00550 0.00570 0.00579 0.00819 Eigenvalues --- 0.01073 0.01491 0.01496 0.01540 0.01936 Eigenvalues --- 0.02105 0.02383 0.03003 0.03300 0.03636 Eigenvalues --- 0.03801 0.03911 0.03972 0.03997 0.04253 Eigenvalues --- 0.04328 0.04443 0.04474 0.04551 0.04642 Eigenvalues --- 0.04689 0.04732 0.04879 0.05558 0.05830 Eigenvalues --- 0.06366 0.06597 0.06814 0.07105 0.07172 Eigenvalues --- 0.07393 0.08197 0.08282 0.08599 0.08643 Eigenvalues --- 0.09565 0.10005 0.10403 0.10516 0.11800 Eigenvalues --- 0.11998 0.12541 0.12637 0.13180 0.13901 Eigenvalues --- 0.14020 0.14330 0.14619 0.14955 0.15183 Eigenvalues --- 0.15356 0.15587 0.15699 0.16731 0.16854 Eigenvalues --- 0.17061 0.17481 0.18034 0.18477 0.21227 Eigenvalues --- 0.22394 0.23473 0.24363 0.25998 0.26088 Eigenvalues --- 0.26289 0.26708 0.26978 0.28552 0.30113 Eigenvalues --- 0.30182 0.30227 0.30580 0.31328 0.31662 Eigenvalues --- 0.32821 0.32914 0.33068 0.33570 0.33626 Eigenvalues --- 0.33661 0.33696 0.33795 0.33868 0.33928 Eigenvalues --- 0.33974 0.34126 0.34194 0.34359 0.34715 Eigenvalues --- 0.34876 0.35512 0.36671 0.38389 0.39572 Eigenvalues --- 0.40467 0.46698 0.63535 0.759451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R48 R42 R36 R35 R41 1 0.68389 -0.65677 -0.20568 -0.10945 0.07545 A69 A64 R21 A67 A66 1 0.06876 -0.06738 -0.06097 0.05954 -0.04864 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90819 0.00000 0.00000 0.00000 0.00000 2.90819 R2 2.90650 0.00000 0.00000 0.00000 0.00000 2.90650 R3 2.27064 0.00000 0.00000 0.00000 0.00000 2.27064 R4 2.91730 0.00000 0.00000 0.00000 0.00000 2.91730 R5 2.91772 0.00000 0.00000 0.00000 0.00000 2.91772 R6 2.88892 0.00000 0.00000 0.00000 0.00000 2.88892 R7 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R8 2.06649 0.00000 0.00000 0.00000 0.00000 2.06649 R9 2.88707 0.00000 0.00000 0.00000 0.00000 2.88707 R10 4.75464 0.00000 0.00000 0.00000 0.00000 4.75464 R11 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R12 2.88754 0.00000 0.00000 0.00000 0.00000 2.88754 R13 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R14 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R15 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R16 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R17 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R18 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R19 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R20 4.57130 0.00000 0.00000 -0.00007 -0.00007 4.57123 R21 5.50077 0.00000 0.00000 -0.00005 -0.00005 5.50073 R22 2.91680 0.00000 0.00000 0.00000 0.00000 2.91680 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.89128 0.00000 0.00000 0.00000 0.00000 2.89128 R25 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R26 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R32 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R33 4.89447 0.00000 0.00000 0.00002 0.00002 4.89449 R34 5.13688 0.00000 0.00000 -0.00019 -0.00019 5.13669 R35 5.49619 0.00000 0.00000 -0.00013 -0.00013 5.49606 R36 4.32711 0.00000 0.00000 -0.00003 -0.00003 4.32709 R37 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R38 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 R39 2.64219 0.00000 0.00000 0.00000 0.00000 2.64219 R40 2.08533 0.00000 0.00000 0.00000 0.00000 2.08534 R41 2.50727 0.00000 0.00000 0.00000 0.00000 2.50726 R42 2.26799 0.00000 0.00000 0.00002 0.00002 2.26800 R43 2.41556 0.00000 0.00000 0.00000 0.00000 2.41556 R44 2.41496 0.00000 0.00000 0.00000 0.00000 2.41496 R45 5.04609 0.00000 0.00000 0.00001 0.00001 5.04610 R46 4.40606 0.00000 0.00000 0.00000 0.00000 4.40606 R47 4.42558 0.00000 0.00000 0.00001 0.00001 4.42559 R48 2.29957 0.00000 0.00000 -0.00002 -0.00002 2.29955 A1 2.15253 0.00000 0.00000 0.00000 0.00000 2.15253 A2 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A3 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 A4 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A5 1.87317 0.00000 0.00000 0.00000 0.00000 1.87317 A6 1.88229 0.00000 0.00000 0.00000 0.00000 1.88229 A7 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 A8 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A9 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A10 1.88113 0.00000 0.00000 0.00000 0.00000 1.88113 A11 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A12 1.99319 0.00000 0.00000 0.00000 0.00000 1.99319 A13 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A14 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.94140 0.00000 0.00000 0.00000 0.00000 1.94140 A17 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A18 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A19 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A20 1.85246 0.00000 0.00000 0.00000 0.00000 1.85246 A21 1.90295 0.00000 0.00000 0.00000 0.00000 1.90295 A22 1.86925 0.00000 0.00000 0.00000 0.00000 1.86925 A23 1.97940 0.00000 0.00000 0.00000 0.00000 1.97940 A24 1.93919 0.00000 0.00000 0.00000 0.00000 1.93919 A25 1.88182 0.00000 0.00000 0.00000 0.00000 1.88182 A26 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 A27 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 A28 1.87036 0.00000 0.00000 0.00000 0.00000 1.87036 A29 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A30 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A31 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A32 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A33 1.92324 0.00000 0.00000 0.00000 0.00000 1.92324 A34 1.88956 0.00000 0.00000 0.00000 0.00000 1.88956 A35 1.88430 0.00000 0.00000 0.00000 0.00000 1.88430 A36 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A37 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A38 1.93369 0.00000 0.00000 0.00000 0.00000 1.93368 A39 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A40 1.99208 0.00000 0.00000 0.00000 0.00000 1.99208 A41 1.90717 0.00000 0.00000 0.00000 0.00000 1.90717 A42 1.93848 0.00000 0.00000 0.00000 0.00000 1.93848 A43 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A44 1.86346 0.00000 0.00000 0.00000 0.00000 1.86346 A45 1.86584 0.00000 0.00000 0.00000 0.00000 1.86584 A46 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A47 1.97801 0.00000 0.00000 0.00000 0.00000 1.97801 A48 1.93712 0.00000 0.00000 0.00000 0.00000 1.93712 A49 1.88242 0.00000 0.00000 0.00000 0.00000 1.88241 A50 1.88757 0.00000 0.00000 0.00000 0.00000 1.88757 A51 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A52 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A53 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A54 1.94447 0.00000 0.00000 0.00000 0.00000 1.94448 A55 1.89013 0.00000 0.00000 0.00000 0.00000 1.89013 A56 1.90588 0.00000 0.00000 0.00000 0.00000 1.90588 A57 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A58 1.87686 0.00000 0.00000 0.00000 0.00000 1.87686 A59 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A60 1.86234 0.00000 0.00000 0.00000 0.00000 1.86234 A61 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A62 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A63 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A64 2.03168 0.00000 0.00000 0.00000 0.00000 2.03167 A65 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A66 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 A67 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A68 0.99818 0.00000 0.00000 0.00000 0.00000 0.99818 A69 1.95750 0.00000 0.00000 0.00001 0.00001 1.95751 A70 2.97088 0.00000 0.00000 0.00000 0.00000 2.97087 A71 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 A72 3.12918 0.00000 0.00000 0.00003 0.00003 3.12921 D1 0.70111 0.00000 0.00000 0.00001 0.00001 0.70112 D2 -1.42465 0.00000 0.00000 0.00001 0.00001 -1.42464 D3 2.79120 0.00000 0.00000 0.00001 0.00001 2.79120 D4 -2.42389 0.00000 0.00000 0.00001 0.00001 -2.42388 D5 1.73353 0.00000 0.00000 0.00001 0.00001 1.73354 D6 -0.33381 0.00000 0.00000 0.00001 0.00001 -0.33380 D7 -0.70757 0.00000 0.00000 0.00000 0.00000 -0.70758 D8 1.41857 0.00000 0.00000 0.00000 0.00000 1.41857 D9 -2.79961 0.00000 0.00000 0.00000 0.00000 -2.79961 D10 2.41749 0.00000 0.00000 -0.00001 -0.00001 2.41749 D11 -1.73955 0.00000 0.00000 -0.00001 -0.00001 -1.73955 D12 0.32546 0.00000 0.00000 -0.00001 -0.00001 0.32545 D13 1.31588 0.00000 0.00000 0.00000 0.00000 1.31588 D14 -2.96135 0.00000 0.00000 0.00000 0.00000 -2.96135 D15 -0.81804 0.00000 0.00000 0.00000 0.00000 -0.81805 D16 -2.89750 0.00000 0.00000 0.00000 0.00000 -2.89750 D17 -0.89154 0.00000 0.00000 0.00000 0.00000 -0.89154 D18 1.25176 0.00000 0.00000 0.00000 0.00000 1.25176 D19 -0.74485 0.00000 0.00000 0.00000 0.00000 -0.74485 D20 1.26111 0.00000 0.00000 0.00000 0.00000 1.26110 D21 -2.87878 0.00000 0.00000 0.00000 0.00000 -2.87878 D22 -2.96672 0.00000 0.00000 -0.00001 -0.00001 -2.96674 D23 1.24261 0.00000 0.00000 -0.00001 -0.00001 1.24259 D24 -0.90880 0.00000 0.00000 -0.00001 -0.00001 -0.90881 D25 1.23435 0.00000 0.00000 -0.00001 -0.00001 1.23434 D26 -0.83951 0.00000 0.00000 -0.00001 -0.00001 -0.83952 D27 -2.99091 0.00000 0.00000 -0.00001 -0.00001 -2.99092 D28 -0.92357 0.00000 0.00000 -0.00001 -0.00001 -0.92358 D29 -2.99742 0.00000 0.00000 -0.00001 -0.00001 -2.99743 D30 1.13436 0.00000 0.00000 -0.00001 -0.00001 1.13435 D31 -3.09855 0.00000 0.00000 0.00002 0.00002 -3.09853 D32 1.11768 0.00000 0.00000 0.00002 0.00002 1.11770 D33 -1.03421 0.00000 0.00000 0.00002 0.00002 -1.03419 D34 -1.03054 0.00000 0.00000 0.00002 0.00002 -1.03052 D35 -3.09749 0.00000 0.00000 0.00002 0.00002 -3.09748 D36 1.03380 0.00000 0.00000 0.00002 0.00002 1.03381 D37 1.14718 0.00000 0.00000 0.00002 0.00002 1.14720 D38 -0.91978 0.00000 0.00000 0.00002 0.00002 -0.91976 D39 -3.07167 0.00000 0.00000 0.00002 0.00002 -3.07165 D40 -1.13428 0.00000 0.00000 0.00000 0.00000 -1.13428 D41 1.02141 0.00000 0.00000 0.00000 0.00000 1.02141 D42 3.11077 0.00000 0.00000 0.00000 0.00000 3.11077 D43 3.03421 0.00000 0.00000 0.00000 0.00000 3.03422 D44 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D45 0.99608 0.00000 0.00000 0.00000 0.00000 0.99608 D46 0.96896 0.00000 0.00000 0.00000 0.00000 0.96896 D47 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D48 -1.06917 0.00000 0.00000 0.00000 0.00000 -1.06917 D49 -1.03061 0.00000 0.00000 0.00000 0.00000 -1.03060 D50 1.09076 0.00000 0.00000 0.00000 0.00000 1.09076 D51 -3.13822 0.00000 0.00000 0.00000 0.00000 -3.13822 D52 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D53 -3.03399 0.00000 0.00000 0.00000 0.00000 -3.03399 D54 -0.97979 0.00000 0.00000 0.00000 0.00000 -0.97979 D55 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D56 -0.99975 0.00000 0.00000 0.00000 0.00000 -0.99976 D57 1.05444 0.00000 0.00000 0.00000 0.00000 1.05444 D58 0.83290 0.00000 0.00000 0.00000 0.00000 0.83290 D59 -1.29683 0.00000 0.00000 0.00000 0.00000 -1.29683 D60 2.98177 0.00000 0.00000 0.00000 0.00000 2.98177 D61 -1.24592 0.00000 0.00000 0.00000 0.00000 -1.24593 D62 2.90753 0.00000 0.00000 0.00000 0.00000 2.90753 D63 0.90295 0.00000 0.00000 0.00000 0.00000 0.90294 D64 2.89110 0.00000 0.00000 0.00000 0.00000 2.89109 D65 0.76137 0.00000 0.00000 0.00000 0.00000 0.76136 D66 -1.24322 0.00000 0.00000 0.00000 0.00000 -1.24322 D67 2.94926 0.00000 0.00000 0.00000 0.00000 2.94926 D68 -1.25884 0.00000 0.00000 0.00000 0.00000 -1.25884 D69 0.89129 0.00000 0.00000 0.00000 0.00000 0.89129 D70 -1.25202 0.00000 0.00000 0.00000 0.00000 -1.25202 D71 0.82307 0.00000 0.00000 0.00000 0.00000 0.82307 D72 2.97319 0.00000 0.00000 0.00000 0.00000 2.97319 D73 0.90556 0.00000 0.00000 0.00000 0.00000 0.90556 D74 2.98065 0.00000 0.00000 0.00000 0.00000 2.98065 D75 -1.15242 0.00000 0.00000 0.00000 0.00000 -1.15242 D76 3.00261 0.00000 0.00000 0.00000 0.00000 3.00261 D77 -1.20868 0.00000 0.00000 0.00000 0.00000 -1.20869 D78 0.91522 0.00000 0.00000 0.00000 0.00000 0.91522 D79 0.93874 0.00000 0.00000 0.00000 0.00000 0.93874 D80 3.01063 0.00000 0.00000 0.00000 0.00000 3.01063 D81 -1.14865 0.00000 0.00000 0.00000 0.00000 -1.14865 D82 -1.23432 0.00000 0.00000 0.00000 0.00000 -1.23432 D83 0.83757 0.00000 0.00000 0.00000 0.00000 0.83757 D84 2.96147 0.00000 0.00000 0.00000 0.00000 2.96147 D85 -3.09343 0.00000 0.00000 0.00001 0.00001 -3.09341 D86 -0.99137 0.00000 0.00000 0.00001 0.00001 -0.99135 D87 1.12205 0.00000 0.00000 0.00001 0.00001 1.12206 D88 -0.05659 0.00000 0.00000 0.00000 0.00000 -0.05659 D89 3.08243 0.00000 0.00000 0.00000 0.00000 3.08243 D90 -2.99752 0.00000 0.00000 0.00026 0.00026 -2.99726 D91 -1.75718 0.00000 0.00000 -0.00023 -0.00023 -1.75741 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.742152D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5381 -DE/DX = 0.0 ! ! R3 R(1,28) 1.2016 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,8) 1.544 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5287 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0935 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5278 -DE/DX = 0.0 ! ! R10 R(4,34) 2.516 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R12 R(6,17) 1.528 -DE/DX = 0.0 ! ! R13 R(6,39) 1.0931 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0919 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0878 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R20 R(15,34) 2.419 -DE/DX = 0.0 ! ! R21 R(15,37) 2.9109 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5435 -DE/DX = 0.0 ! ! R23 R(16,20) 1.543 -DE/DX = 0.0 ! ! R24 R(16,24) 1.53 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0946 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R27 R(20,21) 1.092 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0875 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0914 -DE/DX = 0.0 ! ! R30 R(24,25) 1.0918 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0905 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0895 -DE/DX = 0.0 ! ! R33 R(27,37) 2.59 -DE/DX = 0.0 ! ! R34 R(28,29) 2.7183 -DE/DX = 0.0 ! ! R35 R(28,30) 2.9085 -DE/DX = 0.0 ! ! R36 R(28,37) 2.2898 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0992 -DE/DX = 0.0 ! ! R38 R(30,31) 1.1021 -DE/DX = 0.0 ! ! R39 R(30,37) 1.3982 -DE/DX = 0.0 ! ! R40 R(30,40) 1.1035 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3268 -DE/DX = 0.0 ! ! R42 R(32,38) 1.2002 -DE/DX = 0.0 ! ! R43 R(33,34) 1.2783 -DE/DX = 0.0 ! ! R44 R(33,35) 1.2779 -DE/DX = 0.0 ! ! R45 R(33,36) 2.6703 -DE/DX = 0.0 ! ! R46 R(34,36) 2.3316 -DE/DX = 0.0 ! ! R47 R(35,36) 2.3419 -DE/DX = 0.0 ! ! R48 R(37,38) 1.2169 -DE/DX = 0.0 ! ! A1 A(2,1,16) 123.331 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.5336 -DE/DX = 0.0 ! ! A3 A(16,1,28) 118.1288 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.5302 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.3247 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.8475 -DE/DX = 0.0 ! ! A7 A(3,2,8) 112.4757 -DE/DX = 0.0 ! ! A8 A(3,2,12) 110.5171 -DE/DX = 0.0 ! ! A9 A(8,2,12) 109.976 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7807 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.6729 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.2016 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.2731 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7838 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.8385 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.2338 -DE/DX = 0.0 ! ! A17 A(3,6,17) 110.2168 -DE/DX = 0.0 ! ! A18 A(3,6,39) 109.1404 -DE/DX = 0.0 ! ! A19 A(7,6,17) 110.9631 -DE/DX = 0.0 ! ! A20 A(7,6,39) 106.1384 -DE/DX = 0.0 ! ! A21 A(17,6,39) 109.031 -DE/DX = 0.0 ! ! A22 A(2,8,9) 107.1 -DE/DX = 0.0 ! ! A23 A(2,8,10) 113.4115 -DE/DX = 0.0 ! ! A24 A(2,8,11) 111.1077 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.8201 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.149 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.0572 -DE/DX = 0.0 ! ! A28 A(2,12,13) 107.1638 -DE/DX = 0.0 ! ! A29 A(2,12,14) 111.8834 -DE/DX = 0.0 ! ! A30 A(2,12,15) 110.6527 -DE/DX = 0.0 ! ! A31 A(13,12,14) 108.1849 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.6312 -DE/DX = 0.0 ! ! A33 A(14,12,15) 110.1936 -DE/DX = 0.0 ! ! A34 A(1,16,17) 108.2639 -DE/DX = 0.0 ! ! A35 A(1,16,20) 107.9625 -DE/DX = 0.0 ! ! A36 A(1,16,24) 107.7297 -DE/DX = 0.0 ! ! A37 A(17,16,20) 112.3105 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.792 -DE/DX = 0.0 ! ! A39 A(20,16,24) 109.6253 -DE/DX = 0.0 ! ! A40 A(6,17,16) 114.138 -DE/DX = 0.0 ! ! A41 A(6,17,18) 109.273 -DE/DX = 0.0 ! ! A42 A(6,17,19) 111.0666 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.4029 -DE/DX = 0.0 ! ! A44 A(16,17,19) 106.7686 -DE/DX = 0.0 ! ! A45 A(18,17,19) 106.9046 -DE/DX = 0.0 ! ! A46 A(16,20,21) 107.2131 -DE/DX = 0.0 ! ! A47 A(16,20,22) 113.3317 -DE/DX = 0.0 ! ! A48 A(16,20,23) 110.9889 -DE/DX = 0.0 ! ! A49 A(21,20,22) 107.8544 -DE/DX = 0.0 ! ! A50 A(21,20,23) 108.1498 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.1157 -DE/DX = 0.0 ! ! A52 A(16,24,25) 107.4928 -DE/DX = 0.0 ! ! A53 A(16,24,26) 111.7794 -DE/DX = 0.0 ! ! A54 A(16,24,27) 111.4102 -DE/DX = 0.0 ! ! A55 A(25,24,26) 108.2965 -DE/DX = 0.0 ! ! A56 A(25,24,27) 109.1989 -DE/DX = 0.0 ! ! A57 A(26,24,27) 108.5859 -DE/DX = 0.0 ! ! A58 A(29,30,31) 107.5361 -DE/DX = 0.0 ! ! A59 A(29,30,37) 110.3603 -DE/DX = 0.0 ! ! A60 A(29,30,40) 106.7043 -DE/DX = 0.0 ! ! A61 A(31,30,37) 112.9956 -DE/DX = 0.0 ! ! A62 A(31,30,40) 107.3447 -DE/DX = 0.0 ! ! A63 A(37,30,40) 111.604 -DE/DX = 0.0 ! ! A64 A(33,32,38) 116.4066 -DE/DX = 0.0 ! ! A65 A(32,33,34) 119.7658 -DE/DX = 0.0 ! ! A66 A(32,33,35) 118.1252 -DE/DX = 0.0 ! ! A67 A(34,33,35) 122.1088 -DE/DX = 0.0 ! ! A68 A(34,36,35) 57.1913 -DE/DX = 0.0 ! ! A69 A(30,37,38) 112.1565 -DE/DX = 0.0 ! ! A70 A(32,38,37) 170.2186 -DE/DX = 0.0 ! ! A71 L(32,33,36,38,-1) 180.5676 -DE/DX = 0.0 ! ! A72 L(32,33,36,38,-2) 179.2886 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 40.1708 -DE/DX = 0.0 ! ! D2 D(16,1,2,8) -81.6262 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 159.9238 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -138.8789 -DE/DX = 0.0 ! ! D5 D(28,1,2,8) 99.3241 -DE/DX = 0.0 ! ! D6 D(28,1,2,12) -19.1259 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -40.541 -DE/DX = 0.0 ! ! D8 D(2,1,16,20) 81.2781 -DE/DX = 0.0 ! ! D9 D(2,1,16,24) -160.406 -DE/DX = 0.0 ! ! D10 D(28,1,16,17) 138.5122 -DE/DX = 0.0 ! ! D11 D(28,1,16,20) -99.6686 -DE/DX = 0.0 ! ! D12 D(28,1,16,24) 18.6472 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 75.3946 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -169.6727 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) -46.8705 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -166.0143 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) -51.0816 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 71.7206 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) -42.6767 -DE/DX = 0.0 ! ! D20 D(12,2,3,5) 72.256 -DE/DX = 0.0 ! ! D21 D(12,2,3,6) -164.9418 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -169.9807 -DE/DX = 0.0 ! ! D23 D(1,2,8,10) 71.1961 -DE/DX = 0.0 ! ! D24 D(1,2,8,11) -52.0703 -DE/DX = 0.0 ! ! D25 D(3,2,8,9) 70.7229 -DE/DX = 0.0 ! ! D26 D(3,2,8,10) -48.1003 -DE/DX = 0.0 ! ! D27 D(3,2,8,11) -171.3666 -DE/DX = 0.0 ! ! D28 D(12,2,8,9) -52.9164 -DE/DX = 0.0 ! ! D29 D(12,2,8,10) -171.7396 -DE/DX = 0.0 ! ! D30 D(12,2,8,11) 64.994 -DE/DX = 0.0 ! ! D31 D(1,2,12,13) -177.5338 -DE/DX = 0.0 ! ! D32 D(1,2,12,14) 64.0384 -DE/DX = 0.0 ! ! D33 D(1,2,12,15) -59.2561 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -59.0456 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) -177.4733 -DE/DX = 0.0 ! ! D36 D(3,2,12,15) 59.2321 -DE/DX = 0.0 ! ! D37 D(8,2,12,13) 65.7285 -DE/DX = 0.0 ! ! D38 D(8,2,12,14) -52.6992 -DE/DX = 0.0 ! ! D39 D(8,2,12,15) -175.9938 -DE/DX = 0.0 ! ! D40 D(2,3,6,7) -64.9897 -DE/DX = 0.0 ! ! D41 D(2,3,6,17) 58.5224 -DE/DX = 0.0 ! ! D42 D(2,3,6,39) 178.234 -DE/DX = 0.0 ! ! D43 D(4,3,6,7) 173.8476 -DE/DX = 0.0 ! ! D44 D(4,3,6,17) -62.6403 -DE/DX = 0.0 ! ! D45 D(4,3,6,39) 57.0713 -DE/DX = 0.0 ! ! D46 D(5,3,6,7) 55.5175 -DE/DX = 0.0 ! ! D47 D(5,3,6,17) 179.0295 -DE/DX = 0.0 ! ! D48 D(5,3,6,39) -61.2589 -DE/DX = 0.0 ! ! D49 D(3,6,17,16) -59.0494 -DE/DX = 0.0 ! ! D50 D(3,6,17,18) 62.496 -DE/DX = 0.0 ! ! D51 D(3,6,17,19) -179.807 -DE/DX = 0.0 ! ! D52 D(7,6,17,16) 64.6199 -DE/DX = 0.0 ! ! D53 D(7,6,17,18) -173.8346 -DE/DX = 0.0 ! ! D54 D(7,6,17,19) -56.1377 -DE/DX = 0.0 ! ! D55 D(39,6,17,16) -178.8272 -DE/DX = 0.0 ! ! D56 D(39,6,17,18) -57.2817 -DE/DX = 0.0 ! ! D57 D(39,6,17,19) 60.4152 -DE/DX = 0.0 ! ! D58 D(1,16,17,6) 47.7216 -DE/DX = 0.0 ! ! D59 D(1,16,17,18) -74.3029 -DE/DX = 0.0 ! ! D60 D(1,16,17,19) 170.8428 -DE/DX = 0.0 ! ! D61 D(20,16,17,6) -71.3862 -DE/DX = 0.0 ! ! D62 D(20,16,17,18) 166.5893 -DE/DX = 0.0 ! ! D63 D(20,16,17,19) 51.735 -DE/DX = 0.0 ! ! D64 D(24,16,17,6) 165.6476 -DE/DX = 0.0 ! ! D65 D(24,16,17,18) 43.6231 -DE/DX = 0.0 ! ! D66 D(24,16,17,19) -71.2312 -DE/DX = 0.0 ! ! D67 D(1,16,20,21) 168.9803 -DE/DX = 0.0 ! ! D68 D(1,16,20,22) -72.126 -DE/DX = 0.0 ! ! D69 D(1,16,20,23) 51.0669 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) -71.7355 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 47.1583 -DE/DX = 0.0 ! ! D72 D(17,16,20,23) 170.3511 -DE/DX = 0.0 ! ! D73 D(24,16,20,21) 51.8848 -DE/DX = 0.0 ! ! D74 D(24,16,20,22) 170.7785 -DE/DX = 0.0 ! ! D75 D(24,16,20,23) -66.0287 -DE/DX = 0.0 ! ! D76 D(1,16,24,25) 172.0371 -DE/DX = 0.0 ! ! D77 D(1,16,24,26) -69.2525 -DE/DX = 0.0 ! ! D78 D(1,16,24,27) 52.4382 -DE/DX = 0.0 ! ! D79 D(17,16,24,25) 53.786 -DE/DX = 0.0 ! ! D80 D(17,16,24,26) 172.4964 -DE/DX = 0.0 ! ! D81 D(17,16,24,27) -65.813 -DE/DX = 0.0 ! ! D82 D(20,16,24,25) -70.7213 -DE/DX = 0.0 ! ! D83 D(20,16,24,26) 47.9891 -DE/DX = 0.0 ! ! D84 D(20,16,24,27) 169.6798 -DE/DX = 0.0 ! ! D85 D(29,30,37,38) -177.2403 -DE/DX = 0.0 ! ! D86 D(31,30,37,38) -56.8012 -DE/DX = 0.0 ! ! D87 D(40,30,37,38) 64.2888 -DE/DX = 0.0 ! ! D88 D(38,32,33,34) -3.2424 -DE/DX = 0.0 ! ! D89 D(38,32,33,35) 176.6104 -DE/DX = 0.0 ! ! D90 D(33,32,38,37) -171.7455 -DE/DX = 0.0 ! ! 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 9 hours 30 minutes 32.6 seconds. File lengths (MBytes): RWF= 1200 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 16:33:38 2015.