Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09/l1.exe /local/Gau-29054.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian/g09/l1.exe PID= 29055. 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 25-Apr-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=DBUCO2AdductTS.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest) freq rwb97xd/6-31+g(d) scrf=(cpcm,solven t=Methanol) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,71=2,72=3,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-58,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Approach of CO2 to DBU TS ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.96961 0.99304 -0.39015 C 0.00961 0.03481 -0.47512 C 0.46733 -1.37957 -0.72958 H 1.03353 -1.41655 -1.66804 H -0.42619 -1.98118 -0.8739 C 1.31212 -1.96296 0.41818 H 1.23144 -3.05402 0.37425 H 0.87293 -1.65717 1.37613 C 2.79471 -1.5853 0.37364 H 3.31554 -2.08641 1.1972 H 3.22704 -1.98156 -0.55551 C 3.08049 -0.08362 0.44067 H 2.77854 0.32227 1.41472 H 4.1607 0.07581 0.35025 C 2.38189 0.7195 -0.66025 H 2.86231 1.69442 -0.77261 H 2.48542 0.21496 -1.62653 C 0.69103 2.32424 0.15695 H 1.45769 2.54986 0.90618 H 0.78412 3.06653 -0.64565 C -0.69305 2.37867 0.77747 H -0.98623 3.41994 0.93307 H -0.69251 1.87911 1.75245 C -1.6638 1.66029 -0.15147 H -2.67958 1.67524 0.24646 H -1.68945 2.17141 -1.1249 N -1.26602 0.27258 -0.33887 C -2.85304 -1.0875 0.09089 O -3.77961 -0.35689 -0.00385 O -2.32341 -2.12603 0.30026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3591 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4637 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.466 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5082 calculate D2E/DX2 analytically ! ! R5 R(2,27) 1.3047 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.5399 calculate D2E/DX2 analytically ! ! R9 R(5,28) 2.7603 calculate D2E/DX2 analytically ! ! R10 R(5,30) 2.2359 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0973 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.5306 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5301 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.5314 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.095 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5178 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.5236 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.091 calculate D2E/DX2 analytically ! ! R29 R(24,26) 1.0998 calculate D2E/DX2 analytically ! ! R30 R(24,27) 1.4557 calculate D2E/DX2 analytically ! ! R31 R(25,28) 2.7725 calculate D2E/DX2 analytically ! ! R32 R(25,29) 2.3243 calculate D2E/DX2 analytically ! ! R33 R(27,28) 2.1338 calculate D2E/DX2 analytically ! ! R34 R(27,29) 2.6128 calculate D2E/DX2 analytically ! ! R35 R(27,30) 2.6981 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.1838 calculate D2E/DX2 analytically ! ! R37 R(28,30) 1.1844 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 122.566 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.9619 calculate D2E/DX2 analytically ! ! A3 A(15,1,18) 114.9573 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.2181 calculate D2E/DX2 analytically ! ! A5 A(1,2,27) 123.7521 calculate D2E/DX2 analytically ! ! A6 A(3,2,27) 119.0274 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.4317 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 106.9788 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 113.3293 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.9881 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.9867 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.8944 calculate D2E/DX2 analytically ! ! A13 A(3,5,28) 119.815 calculate D2E/DX2 analytically ! ! A14 A(3,5,30) 131.5869 calculate D2E/DX2 analytically ! ! A15 A(3,6,7) 107.8895 calculate D2E/DX2 analytically ! ! A16 A(3,6,8) 108.998 calculate D2E/DX2 analytically ! ! A17 A(3,6,9) 114.5962 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 106.4533 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 108.4261 calculate D2E/DX2 analytically ! ! A20 A(8,6,9) 110.1413 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 109.0078 calculate D2E/DX2 analytically ! ! A22 A(6,9,11) 108.4673 calculate D2E/DX2 analytically ! ! A23 A(6,9,12) 114.9482 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 106.4773 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 109.0947 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 108.5122 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 110.5138 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 108.8643 calculate D2E/DX2 analytically ! ! A29 A(9,12,15) 113.4535 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8971 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 108.5763 calculate D2E/DX2 analytically ! ! A32 A(14,12,15) 108.3078 calculate D2E/DX2 analytically ! ! A33 A(1,15,12) 113.9239 calculate D2E/DX2 analytically ! ! A34 A(1,15,16) 106.0494 calculate D2E/DX2 analytically ! ! A35 A(1,15,17) 109.8884 calculate D2E/DX2 analytically ! ! A36 A(12,15,16) 109.9553 calculate D2E/DX2 analytically ! ! A37 A(12,15,17) 110.465 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 106.1894 calculate D2E/DX2 analytically ! ! A39 A(1,18,19) 108.0155 calculate D2E/DX2 analytically ! ! A40 A(1,18,20) 108.979 calculate D2E/DX2 analytically ! ! A41 A(1,18,21) 111.0039 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 107.5534 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.561 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.6204 calculate D2E/DX2 analytically ! ! A45 A(18,21,22) 109.6939 calculate D2E/DX2 analytically ! ! A46 A(18,21,23) 110.3068 calculate D2E/DX2 analytically ! ! A47 A(18,21,24) 108.3515 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.9317 calculate D2E/DX2 analytically ! ! A49 A(22,21,24) 111.415 calculate D2E/DX2 analytically ! ! A50 A(23,21,24) 109.1433 calculate D2E/DX2 analytically ! ! A51 A(21,24,25) 111.3681 calculate D2E/DX2 analytically ! ! A52 A(21,24,26) 109.5963 calculate D2E/DX2 analytically ! ! A53 A(21,24,27) 110.7241 calculate D2E/DX2 analytically ! ! A54 A(25,24,26) 107.1426 calculate D2E/DX2 analytically ! ! A55 A(25,24,27) 108.3256 calculate D2E/DX2 analytically ! ! A56 A(26,24,27) 109.6009 calculate D2E/DX2 analytically ! ! A57 A(24,25,28) 91.3829 calculate D2E/DX2 analytically ! ! A58 A(24,25,29) 112.9156 calculate D2E/DX2 analytically ! ! A59 A(2,27,24) 117.0215 calculate D2E/DX2 analytically ! ! A60 A(2,27,28) 129.2005 calculate D2E/DX2 analytically ! ! A61 A(2,27,29) 155.5142 calculate D2E/DX2 analytically ! ! A62 A(2,27,30) 104.2341 calculate D2E/DX2 analytically ! ! A63 A(24,27,28) 112.2383 calculate D2E/DX2 analytically ! ! A64 A(24,27,29) 87.15 calculate D2E/DX2 analytically ! ! A65 A(24,27,30) 135.2254 calculate D2E/DX2 analytically ! ! A66 A(29,27,30) 51.5694 calculate D2E/DX2 analytically ! ! A67 A(5,28,25) 106.692 calculate D2E/DX2 analytically ! ! A68 A(5,28,27) 58.8058 calculate D2E/DX2 analytically ! ! A69 A(5,28,29) 149.3205 calculate D2E/DX2 analytically ! ! A70 A(25,28,27) 47.9043 calculate D2E/DX2 analytically ! ! A71 A(25,28,30) 146.7009 calculate D2E/DX2 analytically ! ! A72 A(29,28,30) 154.8658 calculate D2E/DX2 analytically ! ! A73 A(25,29,27) 49.2968 calculate D2E/DX2 analytically ! ! A74 A(5,30,27) 59.034 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 5.9513 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,27) -174.6198 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -165.4007 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,27) 14.0281 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,12) -73.3398 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,16) 165.587 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,17) 51.219 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,12) 98.5715 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) -22.5017 calculate D2E/DX2 analytically ! ! D10 D(18,1,15,17) -136.8698 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,19) 130.0014 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,20) -113.4329 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,21) 8.6382 calculate D2E/DX2 analytically ! ! D14 D(15,1,18,19) -41.9639 calculate D2E/DX2 analytically ! ! D15 D(15,1,18,20) 74.6019 calculate D2E/DX2 analytically ! ! D16 D(15,1,18,21) -163.327 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -58.387 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,5) -173.9594 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,6) 64.765 calculate D2E/DX2 analytically ! ! D20 D(27,2,3,4) 122.1562 calculate D2E/DX2 analytically ! ! D21 D(27,2,3,5) 6.5837 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,6) -114.6918 calculate D2E/DX2 analytically ! ! D23 D(1,2,27,24) 3.1175 calculate D2E/DX2 analytically ! ! D24 D(1,2,27,28) -161.499 calculate D2E/DX2 analytically ! ! D25 D(1,2,27,29) -167.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,27,30) -158.9622 calculate D2E/DX2 analytically ! ! D27 D(3,2,27,24) -177.4634 calculate D2E/DX2 analytically ! ! D28 D(3,2,27,28) 17.9201 calculate D2E/DX2 analytically ! ! D29 D(3,2,27,29) 12.4191 calculate D2E/DX2 analytically ! ! D30 D(3,2,27,30) 20.4569 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,28) -21.0182 calculate D2E/DX2 analytically ! ! D32 D(2,3,5,30) -47.9432 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,28) -138.2115 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,30) -165.1364 calculate D2E/DX2 analytically ! ! D35 D(6,3,5,28) 102.4061 calculate D2E/DX2 analytically ! ! D36 D(6,3,5,30) 75.4811 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,7) 155.8288 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,8) 40.621 calculate D2E/DX2 analytically ! ! D39 D(2,3,6,9) -83.3045 calculate D2E/DX2 analytically ! ! D40 D(4,3,6,7) -81.3254 calculate D2E/DX2 analytically ! ! D41 D(4,3,6,8) 163.4669 calculate D2E/DX2 analytically ! ! D42 D(4,3,6,9) 39.5413 calculate D2E/DX2 analytically ! ! D43 D(5,3,6,7) 36.207 calculate D2E/DX2 analytically ! ! D44 D(5,3,6,8) -79.0008 calculate D2E/DX2 analytically ! ! D45 D(5,3,6,9) 157.0737 calculate D2E/DX2 analytically ! ! D46 D(3,5,28,25) 24.9848 calculate D2E/DX2 analytically ! ! D47 D(3,5,28,27) 23.6131 calculate D2E/DX2 analytically ! ! D48 D(3,5,28,29) 74.9287 calculate D2E/DX2 analytically ! ! D49 D(3,5,30,27) 46.5175 calculate D2E/DX2 analytically ! ! D50 D(3,6,9,10) -177.1933 calculate D2E/DX2 analytically ! ! D51 D(3,6,9,11) -61.6418 calculate D2E/DX2 analytically ! ! D52 D(3,6,9,12) 59.9965 calculate D2E/DX2 analytically ! ! D53 D(7,6,9,10) -56.6227 calculate D2E/DX2 analytically ! ! D54 D(7,6,9,11) 58.9287 calculate D2E/DX2 analytically ! ! D55 D(7,6,9,12) -179.433 calculate D2E/DX2 analytically ! ! D56 D(8,6,9,10) 59.4925 calculate D2E/DX2 analytically ! ! D57 D(8,6,9,11) 175.044 calculate D2E/DX2 analytically ! ! D58 D(8,6,9,12) -63.3178 calculate D2E/DX2 analytically ! ! D59 D(6,9,12,13) 65.7434 calculate D2E/DX2 analytically ! ! D60 D(6,9,12,14) -177.1407 calculate D2E/DX2 analytically ! ! D61 D(6,9,12,15) -56.4714 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) -57.0202 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) 60.0956 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,15) -179.235 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) -172.6427 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -55.5269 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,15) 65.1425 calculate D2E/DX2 analytically ! ! D68 D(9,12,15,1) 79.688 calculate D2E/DX2 analytically ! ! D69 D(9,12,15,16) -161.4402 calculate D2E/DX2 analytically ! ! D70 D(9,12,15,17) -44.5613 calculate D2E/DX2 analytically ! ! D71 D(13,12,15,1) -43.5962 calculate D2E/DX2 analytically ! ! D72 D(13,12,15,16) 75.2755 calculate D2E/DX2 analytically ! ! D73 D(13,12,15,17) -167.8456 calculate D2E/DX2 analytically ! ! D74 D(14,12,15,1) -159.329 calculate D2E/DX2 analytically ! ! D75 D(14,12,15,16) -40.4573 calculate D2E/DX2 analytically ! ! D76 D(14,12,15,17) 76.4216 calculate D2E/DX2 analytically ! ! D77 D(1,18,21,22) -164.8776 calculate D2E/DX2 analytically ! ! D78 D(1,18,21,23) 76.3629 calculate D2E/DX2 analytically ! ! D79 D(1,18,21,24) -43.0534 calculate D2E/DX2 analytically ! ! D80 D(19,18,21,22) 75.2652 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,23) -43.4944 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,24) -162.9107 calculate D2E/DX2 analytically ! ! D83 D(20,18,21,22) -43.7674 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,23) -162.5269 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,24) 78.0568 calculate D2E/DX2 analytically ! ! D86 D(18,21,24,25) -179.6663 calculate D2E/DX2 analytically ! ! D87 D(18,21,24,26) -61.2901 calculate D2E/DX2 analytically ! ! D88 D(18,21,24,27) 59.7357 calculate D2E/DX2 analytically ! ! D89 D(22,21,24,25) -58.9038 calculate D2E/DX2 analytically ! ! D90 D(22,21,24,26) 59.4724 calculate D2E/DX2 analytically ! ! D91 D(22,21,24,27) -179.5019 calculate D2E/DX2 analytically ! ! D92 D(23,21,24,25) 60.1885 calculate D2E/DX2 analytically ! ! D93 D(23,21,24,26) 178.5647 calculate D2E/DX2 analytically ! ! D94 D(23,21,24,27) -60.4096 calculate D2E/DX2 analytically ! ! D95 D(21,24,25,28) -125.0843 calculate D2E/DX2 analytically ! ! D96 D(21,24,25,29) -138.0131 calculate D2E/DX2 analytically ! ! D97 D(26,24,25,28) 115.076 calculate D2E/DX2 analytically ! ! D98 D(26,24,25,29) 102.1472 calculate D2E/DX2 analytically ! ! D99 D(27,24,25,28) -3.0871 calculate D2E/DX2 analytically ! ! D100 D(27,24,25,29) -16.0159 calculate D2E/DX2 analytically ! ! D101 D(21,24,27,2) -40.4427 calculate D2E/DX2 analytically ! ! D102 D(21,24,27,28) 126.7252 calculate D2E/DX2 analytically ! ! D103 D(21,24,27,29) 135.473 calculate D2E/DX2 analytically ! ! D104 D(21,24,27,30) 114.5043 calculate D2E/DX2 analytically ! ! D105 D(25,24,27,2) -162.8336 calculate D2E/DX2 analytically ! ! D106 D(25,24,27,28) 4.3343 calculate D2E/DX2 analytically ! ! D107 D(25,24,27,29) 13.0822 calculate D2E/DX2 analytically ! ! D108 D(25,24,27,30) -7.8865 calculate D2E/DX2 analytically ! ! D109 D(26,24,27,2) 80.5802 calculate D2E/DX2 analytically ! ! D110 D(26,24,27,28) -112.2518 calculate D2E/DX2 analytically ! ! D111 D(26,24,27,29) -103.504 calculate D2E/DX2 analytically ! ! D112 D(26,24,27,30) -124.4727 calculate D2E/DX2 analytically ! ! D113 D(24,25,28,5) 1.1127 calculate D2E/DX2 analytically ! ! D114 D(24,25,28,27) 2.694 calculate D2E/DX2 analytically ! ! D115 D(24,25,28,30) 45.5978 calculate D2E/DX2 analytically ! ! D116 D(24,25,29,27) 11.098 calculate D2E/DX2 analytically ! ! D117 D(2,27,28,5) -18.7432 calculate D2E/DX2 analytically ! ! D118 D(2,27,28,25) 163.0275 calculate D2E/DX2 analytically ! ! D119 D(24,27,28,5) 176.0488 calculate D2E/DX2 analytically ! ! D120 D(24,27,28,25) -2.1805 calculate D2E/DX2 analytically ! ! D121 D(2,27,29,25) 163.5488 calculate D2E/DX2 analytically ! ! D122 D(24,27,29,25) -7.6457 calculate D2E/DX2 analytically ! ! D123 D(30,27,29,25) 153.5855 calculate D2E/DX2 analytically ! ! D124 D(2,27,30,5) -26.1408 calculate D2E/DX2 analytically ! ! D125 D(24,27,30,5) 176.7625 calculate D2E/DX2 analytically ! ! D126 D(29,27,30,5) 149.6165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 180 maximum allowed number of steps= 180. 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 0.969614 0.993039 -0.390154 2 6 0 0.009611 0.034809 -0.475124 3 6 0 0.467327 -1.379571 -0.729576 4 1 0 1.033532 -1.416551 -1.668035 5 1 0 -0.426189 -1.981184 -0.873897 6 6 0 1.312117 -1.962962 0.418182 7 1 0 1.231438 -3.054017 0.374254 8 1 0 0.872934 -1.657165 1.376127 9 6 0 2.794713 -1.585298 0.373635 10 1 0 3.315538 -2.086411 1.197204 11 1 0 3.227043 -1.981555 -0.555512 12 6 0 3.080488 -0.083615 0.440672 13 1 0 2.778543 0.322272 1.414720 14 1 0 4.160704 0.075813 0.350250 15 6 0 2.381894 0.719498 -0.660253 16 1 0 2.862309 1.694420 -0.772614 17 1 0 2.485422 0.214957 -1.626526 18 6 0 0.691029 2.324244 0.156951 19 1 0 1.457693 2.549855 0.906181 20 1 0 0.784120 3.066530 -0.645646 21 6 0 -0.693053 2.378665 0.777470 22 1 0 -0.986230 3.419941 0.933073 23 1 0 -0.692509 1.879114 1.752447 24 6 0 -1.663800 1.660290 -0.151465 25 1 0 -2.679576 1.675237 0.246463 26 1 0 -1.689445 2.171409 -1.124898 27 7 0 -1.266024 0.272579 -0.338871 28 6 0 -2.853043 -1.087496 0.090893 29 8 0 -3.779612 -0.356889 -0.003853 30 8 0 -2.323407 -2.126033 0.300263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359055 0.000000 3 C 2.448832 1.508218 0.000000 4 H 2.728221 2.139602 1.096659 0.000000 5 H 3.320885 2.100754 1.086802 1.755064 0.000000 6 C 3.083611 2.546685 1.539923 2.174506 2.165989 7 H 4.126928 3.428578 2.146177 2.625149 2.335932 8 H 3.186327 2.652401 2.162304 3.057877 2.618266 9 C 3.249951 3.331956 2.583820 2.701601 3.476675 10 H 4.184026 4.269123 3.510614 3.723689 4.277973 11 H 3.737852 3.797901 2.829967 2.523574 3.667080 12 C 2.511025 3.206710 3.142864 3.226979 4.198291 13 H 2.641916 3.364689 3.582736 3.946131 4.562235 14 H 3.401846 4.232552 4.114025 4.009966 5.173911 15 C 1.463664 2.476045 2.841912 2.719634 3.901879 16 H 2.054387 3.313713 3.897077 3.718110 4.933005 17 H 2.105161 2.736388 2.723921 2.184382 3.723837 18 C 1.465961 2.470903 3.814999 4.176294 4.565910 19 H 2.083838 3.214094 4.370002 4.747513 5.219962 20 H 2.097391 3.133732 4.458163 4.604943 5.195802 21 C 2.459221 2.748889 4.212126 4.833762 4.669744 22 H 3.386164 3.799189 5.283232 5.851227 5.722844 23 H 2.852809 2.975988 4.257310 5.053743 4.676592 24 C 2.727098 2.355260 3.757216 4.363775 3.913301 25 H 3.766598 3.231628 4.493050 5.197271 4.438736 26 H 2.999833 2.806075 4.173416 4.536856 4.347740 27 N 2.349419 1.304739 2.426264 3.147665 2.463945 28 C 4.378669 3.126457 3.432686 4.278735 2.760275 29 O 4.952442 3.838455 4.428210 5.201802 3.826324 30 O 4.587949 3.273139 3.066915 3.955578 2.235860 6 7 8 9 10 6 C 0.000000 7 H 1.094915 0.000000 8 H 1.097293 1.755981 0.000000 9 C 1.530590 2.144986 2.168730 0.000000 10 H 2.153093 2.440693 2.486479 1.095737 0.000000 11 H 2.148341 2.448893 3.062399 1.098746 1.758078 12 C 2.580618 3.499526 2.867827 1.530102 2.153783 13 H 2.892367 3.856868 2.747909 2.173233 2.477384 14 H 3.503665 4.286842 3.855524 2.150760 2.471204 15 C 3.082700 4.078378 3.474526 2.559576 3.492129 16 H 4.146991 5.150019 4.450598 3.474911 4.287223 17 H 3.209487 4.032591 3.888558 2.708731 3.736153 18 C 4.339830 5.409709 4.167865 4.444880 5.236798 19 H 4.541459 5.633606 4.273384 4.378438 5.003124 20 H 5.167814 6.221044 5.138944 5.169228 6.029674 21 C 4.795781 5.777567 4.370198 5.295337 6.015138 22 H 5.875641 6.866037 5.424923 6.297692 6.992488 23 H 4.534351 5.471450 3.885550 5.105290 5.665521 24 C 4.723191 5.557290 4.446804 5.539667 6.375773 25 H 5.403665 6.138257 5.000137 6.372998 7.141099 26 H 5.336993 6.171231 5.242031 6.038719 6.969293 27 N 3.495366 4.220439 3.352651 4.522052 5.377274 28 C 4.268737 4.542079 3.982368 5.676698 6.346113 29 O 5.355678 5.703340 5.024067 6.698749 7.401009 30 O 3.641089 3.674718 3.404984 5.147128 5.709971 11 12 13 14 15 11 H 0.000000 12 C 2.148496 0.000000 13 H 3.064406 1.097581 0.000000 14 H 2.434110 1.095655 1.761876 0.000000 15 C 2.832125 1.531359 2.149566 2.144671 0.000000 16 H 3.700399 2.163579 2.583454 2.359352 1.092656 17 H 2.553769 2.171763 3.057223 2.594913 1.094972 18 C 5.047660 3.404085 3.153980 4.139016 2.470234 19 H 5.079451 3.128151 2.639201 3.706240 2.580324 20 H 5.608847 4.046827 3.969104 4.619255 2.839305 21 C 6.012945 4.518392 4.084950 5.389304 3.778251 22 H 7.010258 5.390321 4.899087 6.165534 4.601667 23 H 5.966098 4.450681 3.819165 5.363928 4.076492 24 C 6.111189 5.089214 4.896697 6.056990 4.184686 25 H 6.993099 6.025746 5.743379 7.025550 5.230110 26 H 6.460895 5.503490 5.461857 6.386848 4.347383 27 N 5.031471 4.430206 4.408636 5.473845 3.689218 28 C 6.179371 6.028011 5.954387 7.114296 5.588740 29 O 7.213673 6.879917 6.744109 7.959977 6.289167 30 O 5.617893 5.778691 5.767678 6.847943 5.582069 16 17 18 19 20 16 H 0.000000 17 H 1.749291 0.000000 18 C 2.444428 3.293893 0.000000 19 H 2.350121 3.594799 1.095454 0.000000 20 H 2.493527 3.462372 1.097186 1.768847 0.000000 21 C 3.938471 4.534703 1.517791 2.161384 2.163436 22 H 4.549510 5.373624 2.148515 2.594327 2.398206 23 H 4.364261 4.928095 2.158223 2.406123 3.056344 24 C 4.568660 4.634742 2.466004 3.413746 2.866014 25 H 5.634836 5.684867 3.433686 4.279857 3.837805 26 H 4.590216 4.637763 2.707979 3.764702 2.673845 27 N 4.387812 3.966702 2.878407 3.762283 3.478989 28 C 6.414823 5.757180 4.919835 5.698900 5.570222 29 O 6.993853 6.496978 5.215454 6.058604 5.741023 30 O 6.529822 5.684856 5.377019 6.043822 6.124882 21 22 23 24 25 21 C 0.000000 22 H 1.092896 0.000000 23 H 1.095505 1.769687 0.000000 24 C 1.523592 2.175246 2.148528 0.000000 25 H 2.173259 2.526429 2.501597 1.091041 0.000000 26 H 2.157488 2.507706 3.059155 1.099760 1.762719 27 N 2.451553 3.406173 2.698793 1.455709 2.075619 28 C 4.141403 4.950883 4.028578 3.003892 2.772542 29 O 4.197686 4.790121 4.196964 2.927023 2.324279 30 O 4.814362 5.739888 4.561784 3.869804 3.818299 26 27 28 29 30 26 H 0.000000 27 N 2.098256 0.000000 28 C 3.667775 2.133807 0.000000 29 O 3.466674 2.612775 1.183762 0.000000 30 O 4.571761 2.698127 1.184445 2.311469 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969614 0.993039 -0.390154 2 6 0 0.009611 0.034809 -0.475124 3 6 0 0.467327 -1.379571 -0.729576 4 1 0 1.033532 -1.416551 -1.668035 5 1 0 -0.426189 -1.981184 -0.873897 6 6 0 1.312117 -1.962962 0.418182 7 1 0 1.231438 -3.054017 0.374254 8 1 0 0.872934 -1.657165 1.376127 9 6 0 2.794713 -1.585298 0.373635 10 1 0 3.315538 -2.086411 1.197204 11 1 0 3.227043 -1.981555 -0.555512 12 6 0 3.080488 -0.083615 0.440672 13 1 0 2.778543 0.322272 1.414720 14 1 0 4.160704 0.075813 0.350250 15 6 0 2.381894 0.719498 -0.660253 16 1 0 2.862309 1.694420 -0.772614 17 1 0 2.485422 0.214957 -1.626526 18 6 0 0.691029 2.324244 0.156951 19 1 0 1.457693 2.549855 0.906181 20 1 0 0.784120 3.066530 -0.645646 21 6 0 -0.693053 2.378665 0.777470 22 1 0 -0.986230 3.419941 0.933073 23 1 0 -0.692509 1.879114 1.752447 24 6 0 -1.663800 1.660290 -0.151465 25 1 0 -2.679576 1.675237 0.246463 26 1 0 -1.689445 2.171409 -1.124898 27 7 0 -1.266024 0.272579 -0.338871 28 6 0 -2.853043 -1.087496 0.090893 29 8 0 -3.779612 -0.356889 -0.003853 30 8 0 -2.323407 -2.126033 0.300263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0206469 0.5474977 0.3850423 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 955.0375094998 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 955.0126805557 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01365 SCF Done: E(RwB97XD) = -650.512087477 A.U. after 15 cycles Convg = 0.3496D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 298 NOA= 53 NOB= 53 NVA= 245 NVB= 245 **** Warning!!: The largest alpha MO coefficient is 0.77986158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.40D-10 1.08D-07 XBig12= 1.63D-01 6.69D-02. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.40D-10 1.08D-07 XBig12= 4.40D-02 6.01D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.40D-10 1.08D-07 XBig12= 7.32D-04 3.43D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.40D-10 1.08D-07 XBig12= 6.94D-06 3.39D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.40D-10 1.08D-07 XBig12= 5.54D-08 2.77D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 5 Test12= 1.40D-10 1.08D-07 XBig12= 3.61D-10 1.65D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 6 Test12= 1.40D-10 1.08D-07 XBig12= 2.28D-12 1.11D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 468 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31214 -19.31104 -14.48924 -14.44300 -10.47640 Alpha occ. eigenvalues -- -10.38373 -10.33590 -10.33534 -10.31796 -10.30078 Alpha occ. eigenvalues -- -10.29998 -10.29867 -10.29743 -10.29460 -1.22407 Alpha occ. eigenvalues -- -1.16803 -1.08934 -0.99467 -0.92089 -0.88761 Alpha occ. eigenvalues -- -0.86061 -0.79222 -0.77223 -0.75733 -0.69465 Alpha occ. eigenvalues -- -0.67074 -0.63344 -0.61893 -0.60350 -0.59419 Alpha occ. eigenvalues -- -0.57709 -0.57421 -0.56806 -0.55515 -0.54422 Alpha occ. eigenvalues -- -0.53208 -0.52029 -0.51184 -0.50055 -0.49051 Alpha occ. eigenvalues -- -0.47675 -0.46587 -0.45501 -0.44619 -0.42238 Alpha occ. eigenvalues -- -0.42012 -0.41545 -0.41152 -0.40815 -0.39740 Alpha occ. eigenvalues -- -0.38390 -0.34659 -0.30181 Alpha virt. eigenvalues -- 0.06016 0.06893 0.07009 0.07633 0.08179 Alpha virt. eigenvalues -- 0.08940 0.09529 0.10190 0.10321 0.10452 Alpha virt. eigenvalues -- 0.11320 0.12281 0.12778 0.13177 0.13388 Alpha virt. eigenvalues -- 0.13611 0.13968 0.14230 0.14753 0.15807 Alpha virt. eigenvalues -- 0.16581 0.16898 0.17244 0.18024 0.18187 Alpha virt. eigenvalues -- 0.18541 0.19243 0.19699 0.20398 0.20982 Alpha virt. eigenvalues -- 0.21188 0.21805 0.22215 0.22894 0.23842 Alpha virt. eigenvalues -- 0.24019 0.24517 0.24668 0.25484 0.25645 Alpha virt. eigenvalues -- 0.25906 0.27006 0.27092 0.27822 0.28260 Alpha virt. eigenvalues -- 0.29234 0.29546 0.29660 0.30069 0.30709 Alpha virt. eigenvalues -- 0.31341 0.31696 0.32124 0.32359 0.32906 Alpha virt. eigenvalues -- 0.33273 0.33844 0.34635 0.34742 0.36109 Alpha virt. eigenvalues -- 0.36439 0.36627 0.37068 0.37190 0.37854 Alpha virt. eigenvalues -- 0.38493 0.38926 0.39554 0.40095 0.41169 Alpha virt. eigenvalues -- 0.42185 0.42541 0.43196 0.43976 0.44851 Alpha virt. eigenvalues -- 0.45218 0.45921 0.47239 0.48116 0.48491 Alpha virt. eigenvalues -- 0.49316 0.50341 0.51381 0.52204 0.53181 Alpha virt. eigenvalues -- 0.54370 0.57509 0.60398 0.69961 0.70454 Alpha virt. eigenvalues -- 0.72700 0.74457 0.75447 0.75968 0.77279 Alpha virt. eigenvalues -- 0.77704 0.79239 0.80751 0.81638 0.82487 Alpha virt. eigenvalues -- 0.84440 0.84579 0.86876 0.87265 0.87451 Alpha virt. eigenvalues -- 0.89823 0.91338 0.91841 0.92552 0.93678 Alpha virt. eigenvalues -- 0.94887 0.96068 0.97812 0.99057 1.03043 Alpha virt. eigenvalues -- 1.03552 1.05130 1.06267 1.08588 1.09363 Alpha virt. eigenvalues -- 1.09485 1.10469 1.11581 1.12933 1.13249 Alpha virt. eigenvalues -- 1.13928 1.16163 1.17792 1.19119 1.20676 Alpha virt. eigenvalues -- 1.21576 1.21702 1.22926 1.24157 1.24714 Alpha virt. eigenvalues -- 1.25683 1.26312 1.28238 1.28583 1.29540 Alpha virt. eigenvalues -- 1.30535 1.32053 1.32650 1.34938 1.37682 Alpha virt. eigenvalues -- 1.39102 1.42782 1.43831 1.44645 1.45509 Alpha virt. eigenvalues -- 1.47011 1.48518 1.50300 1.52653 1.53196 Alpha virt. eigenvalues -- 1.54703 1.58099 1.62263 1.63822 1.65456 Alpha virt. eigenvalues -- 1.67865 1.68925 1.71264 1.73835 1.75438 Alpha virt. eigenvalues -- 1.76847 1.80232 1.83635 1.85756 1.88127 Alpha virt. eigenvalues -- 1.89212 1.90538 1.92170 1.94117 1.95858 Alpha virt. eigenvalues -- 1.97171 1.98726 2.00412 2.01168 2.03256 Alpha virt. eigenvalues -- 2.04252 2.05399 2.06373 2.07493 2.09600 Alpha virt. eigenvalues -- 2.10202 2.13099 2.13758 2.16137 2.17106 Alpha virt. eigenvalues -- 2.18445 2.20655 2.22972 2.23965 2.26643 Alpha virt. eigenvalues -- 2.32252 2.34907 2.35271 2.36560 2.40410 Alpha virt. eigenvalues -- 2.41241 2.42856 2.45839 2.46610 2.47327 Alpha virt. eigenvalues -- 2.48642 2.50229 2.52003 2.54649 2.55877 Alpha virt. eigenvalues -- 2.58751 2.59884 2.62376 2.68779 2.74983 Alpha virt. eigenvalues -- 2.76507 2.79048 2.80132 2.84094 2.85776 Alpha virt. eigenvalues -- 2.88042 2.90179 2.93803 2.99698 3.00172 Alpha virt. eigenvalues -- 3.01504 3.05071 3.16728 3.29183 3.33072 Alpha virt. eigenvalues -- 3.40277 4.26045 4.28518 4.34555 4.42341 Alpha virt. eigenvalues -- 4.43040 4.45870 4.55137 4.59329 4.64659 Alpha virt. eigenvalues -- 4.65512 4.73071 4.74826 4.81942 4.85811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.155595 0.330743 -0.243291 0.015391 0.012083 0.121345 2 C 0.330743 6.163906 -0.679589 -0.051454 -0.127961 -0.392239 3 C -0.243291 -0.679589 7.742196 0.368884 0.422926 -0.216889 4 H 0.015391 -0.051454 0.368884 0.489373 -0.025211 -0.040621 5 H 0.012083 -0.127961 0.422926 -0.025211 0.458996 0.004932 6 C 0.121345 -0.392239 -0.216889 -0.040621 0.004932 6.391828 7 H 0.000036 0.034438 -0.078130 -0.000646 -0.005551 0.358127 8 H 0.000629 0.044763 -0.133751 0.003965 -0.000450 0.433783 9 C -0.029690 0.085166 -0.134596 0.011005 0.009122 -0.079854 10 H 0.001063 -0.003628 0.038042 0.000007 -0.000101 -0.075473 11 H -0.001510 0.012593 -0.014371 0.003313 0.000019 -0.075116 12 C -0.041915 0.020677 -0.012958 -0.009648 -0.002141 -0.245100 13 H 0.011487 0.017319 -0.007437 0.000109 -0.000001 -0.009308 14 H 0.008544 -0.010698 0.000531 -0.000035 0.000004 0.040933 15 C 0.051318 -0.007588 -0.076241 -0.015461 0.008012 -0.007907 16 H -0.077946 0.010916 -0.015461 0.000123 -0.000003 0.000948 17 H -0.028720 -0.015897 -0.000557 0.002408 0.000129 0.000559 18 C 0.114681 -0.028734 -0.070413 0.006317 -0.007478 -0.035634 19 H -0.061991 -0.009938 -0.010754 -0.000005 0.000002 0.002767 20 H -0.024274 -0.015248 -0.006409 0.000017 0.000004 0.001325 21 C -0.072029 -0.113945 0.064851 -0.000081 0.004167 0.054991 22 H 0.004935 0.017549 0.002934 0.000000 0.000000 -0.000657 23 H 0.014673 -0.006739 -0.006451 0.000002 0.000002 0.000282 24 C -0.046205 -0.126039 -0.062404 -0.000278 -0.003419 0.006964 25 H -0.003364 0.003047 0.003178 0.000001 -0.000015 0.000024 26 H 0.026839 -0.026799 -0.021799 0.000049 -0.000006 -0.000559 27 N -0.096475 0.654544 -0.263416 0.004169 0.003019 0.031620 28 C 0.000804 0.008309 -0.024823 0.000161 -0.001169 0.008824 29 O -0.000124 -0.011688 0.011264 -0.000024 -0.000290 -0.001641 30 O -0.005688 -0.110041 0.018006 0.000947 -0.002357 0.016774 7 8 9 10 11 12 1 N 0.000036 0.000629 -0.029690 0.001063 -0.001510 -0.041915 2 C 0.034438 0.044763 0.085166 -0.003628 0.012593 0.020677 3 C -0.078130 -0.133751 -0.134596 0.038042 -0.014371 -0.012958 4 H -0.000646 0.003965 0.011005 0.000007 0.003313 -0.009648 5 H -0.005551 -0.000450 0.009122 -0.000101 0.000019 -0.002141 6 C 0.358127 0.433783 -0.079854 -0.075473 -0.075116 -0.245100 7 H 0.499088 -0.027790 -0.019896 -0.002800 -0.003485 0.024882 8 H -0.027790 0.496611 -0.039200 -0.003074 0.004294 -0.014074 9 C -0.019896 -0.039200 5.999040 0.396106 0.457214 0.123780 10 H -0.002800 -0.003074 0.396106 0.505714 -0.029090 -0.058752 11 H -0.003485 0.004294 0.457214 -0.029090 0.507900 -0.069516 12 C 0.024882 -0.014074 0.123780 -0.058752 -0.069516 6.039113 13 H -0.000034 0.002536 -0.044697 -0.003420 0.004176 0.432244 14 H -0.000112 -0.000062 -0.057749 -0.002373 -0.003818 0.379564 15 C -0.000756 -0.004423 -0.086797 0.020870 -0.015548 -0.125110 16 H 0.000003 -0.000008 0.012515 -0.000114 -0.000049 -0.050595 17 H -0.000008 0.000128 0.004660 -0.000033 0.003371 -0.076983 18 C 0.000233 0.000305 0.016636 0.000557 -0.001278 -0.036147 19 H -0.000001 0.000008 -0.002096 0.000003 0.000000 0.002471 20 H 0.000000 0.000000 -0.000293 0.000000 0.000000 0.001097 21 C -0.000200 0.000915 -0.004619 -0.000581 0.000623 -0.008261 22 H 0.000000 0.000000 0.000011 0.000000 0.000000 0.000816 23 H 0.000000 0.000008 0.000152 0.000000 0.000000 0.002409 24 C 0.000331 0.001793 -0.006063 -0.000060 -0.000254 0.002067 25 H 0.000000 0.000002 0.000122 0.000000 0.000000 -0.000246 26 H 0.000000 0.000001 0.000136 0.000000 0.000000 0.000426 27 N -0.000378 0.005095 0.009548 -0.000135 0.000276 -0.004111 28 C -0.001175 0.000422 -0.007103 -0.000058 0.000040 0.000506 29 O -0.000004 0.000002 -0.000476 0.000000 0.000000 -0.000297 30 O 0.000274 0.000107 0.005698 -0.000005 0.000010 0.000535 13 14 15 16 17 18 1 N 0.011487 0.008544 0.051318 -0.077946 -0.028720 0.114681 2 C 0.017319 -0.010698 -0.007588 0.010916 -0.015897 -0.028734 3 C -0.007437 0.000531 -0.076241 -0.015461 -0.000557 -0.070413 4 H 0.000109 -0.000035 -0.015461 0.000123 0.002408 0.006317 5 H -0.000001 0.000004 0.008012 -0.000003 0.000129 -0.007478 6 C -0.009308 0.040933 -0.007907 0.000948 0.000559 -0.035634 7 H -0.000034 -0.000112 -0.000756 0.000003 -0.000008 0.000233 8 H 0.002536 -0.000062 -0.004423 -0.000008 0.000128 0.000305 9 C -0.044697 -0.057749 -0.086797 0.012515 0.004660 0.016636 10 H -0.003420 -0.002373 0.020870 -0.000114 -0.000033 0.000557 11 H 0.004176 -0.003818 -0.015548 -0.000049 0.003371 -0.001278 12 C 0.432244 0.379564 -0.125110 -0.050595 -0.076983 -0.036147 13 H 0.491768 -0.026783 -0.090712 -0.001661 0.003734 -0.009609 14 H -0.026783 0.499351 -0.050319 -0.003028 0.000201 0.003865 15 C -0.090712 -0.050319 6.024553 0.434882 0.410740 -0.086910 16 H -0.001661 -0.003028 0.434882 0.478920 -0.025511 -0.005023 17 H 0.003734 0.000201 0.410740 -0.025511 0.485089 -0.000658 18 C -0.009609 0.003865 -0.086910 -0.005023 -0.000658 5.911616 19 H 0.001115 -0.000178 -0.003839 -0.003046 0.000009 0.430232 20 H -0.000032 0.000020 -0.005323 0.001296 0.000386 0.375503 21 C 0.003954 0.000690 -0.008352 0.007149 0.001762 -0.097291 22 H 0.000002 0.000000 -0.001637 -0.000018 0.000002 -0.041155 23 H -0.000027 0.000000 -0.002458 0.000003 0.000000 -0.071617 24 C 0.000174 -0.000303 0.002249 -0.000826 0.000572 -0.075073 25 H 0.000000 0.000000 0.000049 0.000000 0.000000 0.014831 26 H 0.000000 0.000000 0.003279 0.000001 -0.000009 0.018980 27 N 0.000638 -0.000086 0.011196 -0.000257 0.001676 0.002572 28 C 0.000098 0.000016 -0.001972 -0.000013 0.000179 -0.007012 29 O 0.000000 0.000000 0.000318 -0.000001 0.000001 -0.005299 30 O 0.000009 0.000000 -0.002414 -0.000001 0.000000 -0.001025 19 20 21 22 23 24 1 N -0.061991 -0.024274 -0.072029 0.004935 0.014673 -0.046205 2 C -0.009938 -0.015248 -0.113945 0.017549 -0.006739 -0.126039 3 C -0.010754 -0.006409 0.064851 0.002934 -0.006451 -0.062404 4 H -0.000005 0.000017 -0.000081 0.000000 0.000002 -0.000278 5 H 0.000002 0.000004 0.004167 0.000000 0.000002 -0.003419 6 C 0.002767 0.001325 0.054991 -0.000657 0.000282 0.006964 7 H -0.000001 0.000000 -0.000200 0.000000 0.000000 0.000331 8 H 0.000008 0.000000 0.000915 0.000000 0.000008 0.001793 9 C -0.002096 -0.000293 -0.004619 0.000011 0.000152 -0.006063 10 H 0.000003 0.000000 -0.000581 0.000000 0.000000 -0.000060 11 H 0.000000 0.000000 0.000623 0.000000 0.000000 -0.000254 12 C 0.002471 0.001097 -0.008261 0.000816 0.002409 0.002067 13 H 0.001115 -0.000032 0.003954 0.000002 -0.000027 0.000174 14 H -0.000178 0.000020 0.000690 0.000000 0.000000 -0.000303 15 C -0.003839 -0.005323 -0.008352 -0.001637 -0.002458 0.002249 16 H -0.003046 0.001296 0.007149 -0.000018 0.000003 -0.000826 17 H 0.000009 0.000386 0.001762 0.000002 0.000000 0.000572 18 C 0.430232 0.375503 -0.097291 -0.041155 -0.071617 -0.075073 19 H 0.495422 -0.038872 -0.067014 -0.000035 -0.004870 0.032157 20 H -0.038872 0.487230 -0.001664 -0.004407 0.003321 -0.019281 21 C -0.067014 -0.001664 6.199869 0.365705 0.451656 -0.064551 22 H -0.000035 -0.004407 0.365705 0.479113 -0.024713 -0.037247 23 H -0.004870 0.003321 0.451656 -0.024713 0.474643 -0.081244 24 C 0.032157 -0.019281 -0.064551 -0.037247 -0.081244 5.973162 25 H -0.000130 -0.000014 -0.047248 -0.001400 -0.003647 0.420752 26 H 0.000131 0.000163 -0.084756 -0.001381 0.003707 0.422690 27 N 0.002756 0.005694 -0.089767 0.008332 0.009777 0.101231 28 C -0.000079 0.000402 0.003573 0.000045 0.002349 -0.034956 29 O -0.000007 0.000004 0.000068 0.000178 0.000019 -0.018341 30 O -0.000007 -0.000001 -0.000474 0.000015 -0.000200 0.020349 25 26 27 28 29 30 1 N -0.003364 0.026839 -0.096475 0.000804 -0.000124 -0.005688 2 C 0.003047 -0.026799 0.654544 0.008309 -0.011688 -0.110041 3 C 0.003178 -0.021799 -0.263416 -0.024823 0.011264 0.018006 4 H 0.000001 0.000049 0.004169 0.000161 -0.000024 0.000947 5 H -0.000015 -0.000006 0.003019 -0.001169 -0.000290 -0.002357 6 C 0.000024 -0.000559 0.031620 0.008824 -0.001641 0.016774 7 H 0.000000 0.000000 -0.000378 -0.001175 -0.000004 0.000274 8 H 0.000002 0.000001 0.005095 0.000422 0.000002 0.000107 9 C 0.000122 0.000136 0.009548 -0.007103 -0.000476 0.005698 10 H 0.000000 0.000000 -0.000135 -0.000058 0.000000 -0.000005 11 H 0.000000 0.000000 0.000276 0.000040 0.000000 0.000010 12 C -0.000246 0.000426 -0.004111 0.000506 -0.000297 0.000535 13 H 0.000000 0.000000 0.000638 0.000098 0.000000 0.000009 14 H 0.000000 0.000000 -0.000086 0.000016 0.000000 0.000000 15 C 0.000049 0.003279 0.011196 -0.001972 0.000318 -0.002414 16 H 0.000000 0.000001 -0.000257 -0.000013 -0.000001 -0.000001 17 H 0.000000 -0.000009 0.001676 0.000179 0.000001 0.000000 18 C 0.014831 0.018980 0.002572 -0.007012 -0.005299 -0.001025 19 H -0.000130 0.000131 0.002756 -0.000079 -0.000007 -0.000007 20 H -0.000014 0.000163 0.005694 0.000402 0.000004 -0.000001 21 C -0.047248 -0.084756 -0.089767 0.003573 0.000068 -0.000474 22 H -0.001400 -0.001381 0.008332 0.000045 0.000178 0.000015 23 H -0.003647 0.003707 0.009777 0.002349 0.000019 -0.000200 24 C 0.420752 0.422690 0.101231 -0.034956 -0.018341 0.020349 25 H 0.490585 -0.032296 -0.073010 -0.006869 0.004848 0.001582 26 H -0.032296 0.511667 -0.038942 0.000800 -0.000918 -0.000488 27 N -0.073010 -0.038942 7.119539 0.045445 -0.036455 -0.039662 28 C -0.006869 0.000800 0.045445 4.377003 0.438827 0.422307 29 O 0.004848 -0.000918 -0.036455 0.438827 8.196828 -0.124776 30 O 0.001582 -0.000488 -0.039662 0.422307 -0.124776 8.258825 Mulliken atomic charges: 1 1 N -0.136944 2 C 0.334257 3 C -0.593073 4 H 0.237226 5 H 0.252736 6 C -0.295027 7 H 0.223553 8 H 0.227467 9 C -0.617784 10 H 0.217334 11 H 0.220205 12 C -0.274734 13 H 0.224356 14 H 0.221824 15 C -0.373701 16 H 0.236803 17 H 0.232769 18 C -0.315973 19 H 0.235789 20 H 0.239353 21 C -0.499138 22 H 0.233012 23 H 0.238964 24 C -0.407949 25 H 0.229220 26 H 0.219083 27 N -0.374434 28 C 0.775119 29 O -0.452014 30 O -0.458300 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.136944 2 C 0.334257 3 C -0.103110 6 C 0.155993 9 C -0.180245 12 C 0.171446 15 C 0.095871 18 C 0.159169 21 C -0.027163 24 C 0.040354 27 N -0.374434 28 C 0.775119 29 O -0.452014 30 O -0.458300 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N 0.189445 2 C 0.255638 3 C -0.778619 4 H 0.503352 5 H 0.475303 6 C -0.758000 7 H 0.624618 8 H 0.292046 9 C -1.567689 10 H 0.670589 11 H 0.531362 12 C -1.035502 13 H 0.316924 14 H 0.760150 15 C -1.061691 16 H 0.656085 17 H 0.465215 18 C -1.184891 19 H 0.551258 20 H 0.604121 21 C -1.077049 22 H 0.734445 23 H 0.339179 24 C -1.091614 25 H 0.606348 26 H 0.495390 27 N -0.223256 28 C 0.272838 29 O -0.024229 30 O -0.541768 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.189445 2 C 0.255638 3 C 0.200036 4 H 0.000000 5 H 0.000000 6 C 0.158664 7 H 0.000000 8 H 0.000000 9 C -0.365737 10 H 0.000000 11 H 0.000000 12 C 0.041572 13 H 0.000000 14 H 0.000000 15 C 0.059609 16 H 0.000000 17 H 0.000000 18 C -0.029511 19 H 0.000000 20 H 0.000000 21 C -0.003425 22 H 0.000000 23 H 0.000000 24 C 0.010124 25 H 0.000000 26 H 0.000000 27 N -0.223256 28 C 0.272838 29 O -0.024229 30 O -0.541768 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2927.3402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7514 Y= 3.9297 Z= -0.2217 Tot= 8.6935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5482 YY= -80.7916 ZZ= -82.6994 XY= -4.8305 XZ= -1.3270 YZ= 2.2896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2018 YY= 5.5548 ZZ= 3.6470 XY= -4.8305 XZ= -1.3270 YZ= 2.2896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.3199 YYY= 28.2477 ZZZ= 0.8197 XYY= 9.1509 XXY= 14.0875 XXZ= -1.4756 XZZ= -2.4625 YZZ= -1.2754 YYZ= -3.0257 XYZ= -3.4562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2526.6452 YYYY= -1267.5019 ZZZZ= -251.4738 XXXY= 4.5674 XXXZ= -13.8440 YYYX= -19.6183 YYYZ= 7.5756 ZZZX= -7.0213 ZZZY= 0.0205 XXYY= -605.2673 XXZZ= -416.7030 YYZZ= -255.3094 XXYZ= 4.0632 YYXZ= 6.0478 ZZXY= 4.3315 N-N= 9.550126805557D+02 E-N=-3.423139890566D+03 KE= 6.444816969509D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 156.064 -4.420 144.423 -1.549 -1.624 117.796 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. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000069137 0.000129753 -0.000031013 2 6 -0.000052476 0.000319549 0.000190947 3 6 0.000166981 0.000393148 0.000233670 4 1 0.000149381 -0.000269853 -0.000453560 5 1 -0.000294521 -0.000454856 -0.000183661 6 6 0.000034133 0.000467801 -0.000189504 7 1 -0.000024378 -0.000625449 -0.000034030 8 1 -0.000182911 0.000103989 0.000480083 9 6 -0.000375490 0.000360888 -0.000192267 10 1 0.000282442 -0.000281262 0.000477166 11 1 0.000240385 -0.000229916 -0.000417432 12 6 -0.000470443 -0.000145248 -0.000183007 13 1 -0.000086617 0.000115508 0.000477513 14 1 0.000612416 0.000071276 -0.000037191 15 6 -0.000154461 -0.000254006 0.000230798 16 1 0.000123296 0.000442866 -0.000044555 17 1 -0.000026801 -0.000045009 -0.000337285 18 6 -0.000187912 -0.000261508 -0.000128459 19 1 0.000286553 0.000033144 0.000223515 20 1 0.000104600 0.000139354 -0.000286987 21 6 0.000065131 -0.000369464 -0.000234277 22 1 -0.000190400 0.000575506 0.000078586 23 1 0.000018577 -0.000195072 0.000498276 24 6 0.000420350 -0.000147810 0.000049840 25 1 -0.000348613 0.000005949 0.000194224 26 1 -0.000001386 0.000067878 -0.000406598 27 7 -0.000084587 0.000099502 -0.000009316 28 6 -0.000050388 -0.000037931 0.000000832 29 8 0.000008028 -0.000075063 -0.000009199 30 8 -0.000050027 0.000066334 0.000042891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625449 RMS 0.000260302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000625097 RMS 0.000137393 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00851 0.00006 0.00019 0.00150 0.00221 Eigenvalues --- 0.00367 0.00432 0.00445 0.00513 0.00545 Eigenvalues --- 0.00971 0.01009 0.01641 0.01866 0.02214 Eigenvalues --- 0.02245 0.02700 0.03045 0.03443 0.03460 Eigenvalues --- 0.03879 0.03931 0.03951 0.04011 0.04117 Eigenvalues --- 0.04398 0.04492 0.04539 0.04612 0.04914 Eigenvalues --- 0.05075 0.05517 0.05705 0.06172 0.06458 Eigenvalues --- 0.06690 0.07035 0.07634 0.07710 0.07899 Eigenvalues --- 0.08164 0.08824 0.08894 0.09151 0.09369 Eigenvalues --- 0.10670 0.10905 0.11482 0.12896 0.15424 Eigenvalues --- 0.16158 0.16863 0.20297 0.21299 0.22588 Eigenvalues --- 0.23627 0.25783 0.26428 0.26668 0.28042 Eigenvalues --- 0.28705 0.29452 0.29906 0.30869 0.32026 Eigenvalues --- 0.33049 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35299 0.36029 Eigenvalues --- 0.40365 0.48706 0.61982 0.712501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 R34 R31 D48 1 0.57324 0.27959 0.27087 0.26143 -0.26112 A72 R9 R10 A71 A67 1 0.24743 0.23186 0.17875 -0.17152 -0.17005 RFO step: Lambda0=4.653902317D-07 Lambda=-2.65203679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176008 RMS(Int)= 0.00058398 Iteration 2 RMS(Cart)= 0.00039195 RMS(Int)= 0.00036893 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00036893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56824 0.00007 0.00000 -0.00010 -0.00020 2.56804 R2 2.76592 -0.00004 0.00000 -0.00001 0.00002 2.76594 R3 2.77026 -0.00014 0.00000 -0.00012 0.00012 2.77039 R4 2.85012 0.00027 0.00000 0.00098 0.00149 2.85161 R5 2.46560 0.00009 0.00000 -0.00033 -0.00035 2.46525 R6 2.07239 0.00048 0.00000 0.00143 0.00143 2.07382 R7 2.05376 0.00040 0.00000 0.00170 0.00196 2.05572 R8 2.91003 0.00016 0.00000 0.00016 0.00011 2.91015 R9 5.21616 0.00004 0.00000 -0.00266 -0.00442 5.21174 R10 4.22516 -0.00004 0.00000 0.04649 0.04791 4.27307 R11 2.06909 0.00063 0.00000 0.00181 0.00181 2.07090 R12 2.07358 0.00052 0.00000 0.00132 0.00132 2.07490 R13 2.89240 0.00018 0.00000 0.00043 0.00047 2.89286 R14 2.07064 0.00062 0.00000 0.00185 0.00185 2.07249 R15 2.07633 0.00053 0.00000 0.00151 0.00151 2.07784 R16 2.89147 0.00018 0.00000 0.00042 0.00057 2.89204 R17 2.07413 0.00049 0.00000 0.00143 0.00143 2.07556 R18 2.07049 0.00062 0.00000 0.00181 0.00181 2.07230 R19 2.89385 0.00022 0.00000 0.00052 0.00059 2.89444 R20 2.06482 0.00046 0.00000 0.00127 0.00127 2.06609 R21 2.06920 0.00031 0.00000 0.00099 0.00099 2.07019 R22 2.07011 0.00036 0.00000 0.00102 0.00102 2.07113 R23 2.07338 0.00031 0.00000 0.00091 0.00091 2.07429 R24 2.86821 0.00020 0.00000 0.00078 0.00099 2.86920 R25 2.06527 0.00061 0.00000 0.00174 0.00174 2.06701 R26 2.07020 0.00053 0.00000 0.00146 0.00146 2.07166 R27 2.87917 0.00017 0.00000 0.00050 0.00050 2.87967 R28 2.06177 0.00033 0.00000 0.00145 0.00214 2.06390 R29 2.07825 0.00039 0.00000 0.00110 0.00110 2.07935 R30 2.75089 -0.00008 0.00000 -0.00033 -0.00038 2.75051 R31 5.23934 0.00003 0.00000 -0.00076 -0.00210 5.23724 R32 4.39225 -0.00003 0.00000 0.03717 0.03869 4.43094 R33 4.03231 0.00012 0.00000 -0.00322 -0.00424 4.02807 R34 4.93743 0.00005 0.00000 -0.00068 -0.00061 4.93682 R35 5.09872 0.00007 0.00000 -0.00649 -0.00678 5.09194 R36 2.23699 -0.00007 0.00000 0.00011 0.00059 2.23757 R37 2.23828 -0.00007 0.00000 -0.00013 0.00110 2.23937 A1 2.13918 0.00006 0.00000 0.00043 0.00024 2.13942 A2 2.12864 0.00001 0.00000 -0.00035 -0.00043 2.12821 A3 2.00638 -0.00007 0.00000 0.00009 0.00034 2.00673 A4 2.04584 0.00001 0.00000 0.00059 0.00085 2.04669 A5 2.15988 0.00005 0.00000 0.00028 0.00020 2.16008 A6 2.07742 -0.00006 0.00000 -0.00086 -0.00104 2.07638 A7 1.90994 0.00011 0.00000 0.00162 0.00173 1.91167 A8 1.86713 0.00002 0.00000 0.00161 0.00132 1.86845 A9 1.97797 -0.00007 0.00000 0.00013 0.00003 1.97800 A10 1.86729 -0.00009 0.00000 -0.00275 -0.00287 1.86442 A11 1.91963 0.00002 0.00000 -0.00025 -0.00031 1.91932 A12 1.91802 0.00001 0.00000 -0.00049 -0.00005 1.91797 A13 2.09117 -0.00006 0.00000 -0.00547 -0.00543 2.08574 A14 2.29662 -0.00008 0.00000 -0.03413 -0.03453 2.26210 A15 1.88303 -0.00002 0.00000 0.00003 0.00003 1.88306 A16 1.90237 0.00007 0.00000 0.00060 0.00068 1.90305 A17 2.00008 -0.00002 0.00000 -0.00071 -0.00082 1.99926 A18 1.85796 -0.00001 0.00000 -0.00005 -0.00006 1.85790 A19 1.89239 0.00001 0.00000 -0.00020 -0.00011 1.89228 A20 1.92233 -0.00003 0.00000 0.00035 0.00032 1.92265 A21 1.90254 0.00000 0.00000 -0.00025 -0.00023 1.90231 A22 1.89311 0.00003 0.00000 0.00054 0.00053 1.89364 A23 2.00622 -0.00004 0.00000 -0.00013 -0.00013 2.00609 A24 1.85838 -0.00002 0.00000 -0.00029 -0.00029 1.85809 A25 1.90406 -0.00002 0.00000 -0.00054 -0.00057 1.90349 A26 1.89390 0.00005 0.00000 0.00066 0.00069 1.89459 A27 1.92883 -0.00007 0.00000 -0.00052 -0.00057 1.92826 A28 1.90004 -0.00001 0.00000 -0.00026 -0.00031 1.89974 A29 1.98014 0.00003 0.00000 0.00055 0.00073 1.98086 A30 1.86571 -0.00001 0.00000 -0.00030 -0.00028 1.86543 A31 1.89501 0.00006 0.00000 0.00061 0.00055 1.89556 A32 1.89033 -0.00001 0.00000 -0.00013 -0.00017 1.89016 A33 1.98835 -0.00003 0.00000 0.00005 0.00002 1.98837 A34 1.85091 -0.00005 0.00000 -0.00063 -0.00061 1.85030 A35 1.91792 -0.00005 0.00000 -0.00035 -0.00034 1.91757 A36 1.91908 0.00007 0.00000 0.00010 0.00012 1.91920 A37 1.92798 0.00009 0.00000 0.00096 0.00096 1.92894 A38 1.85335 -0.00003 0.00000 -0.00022 -0.00022 1.85313 A39 1.88523 -0.00002 0.00000 -0.00040 -0.00044 1.88478 A40 1.90204 -0.00010 0.00000 -0.00073 -0.00070 1.90135 A41 1.93738 0.00001 0.00000 0.00046 0.00048 1.93786 A42 1.87716 -0.00001 0.00000 -0.00007 -0.00007 1.87710 A43 1.92965 0.00001 0.00000 0.00000 -0.00004 1.92961 A44 1.93069 0.00009 0.00000 0.00068 0.00072 1.93141 A45 1.91452 0.00003 0.00000 0.00003 0.00013 1.91465 A46 1.92522 0.00003 0.00000 0.00007 -0.00005 1.92517 A47 1.89109 -0.00008 0.00000 -0.00021 -0.00020 1.89089 A48 1.88376 -0.00002 0.00000 -0.00016 -0.00016 1.88361 A49 1.94456 0.00000 0.00000 -0.00027 -0.00031 1.94425 A50 1.90491 0.00005 0.00000 0.00055 0.00059 1.90550 A51 1.94374 -0.00002 0.00000 -0.00003 0.00003 1.94377 A52 1.91282 0.00004 0.00000 0.00068 0.00068 1.91350 A53 1.93250 0.00005 0.00000 -0.00018 -0.00031 1.93219 A54 1.86999 0.00002 0.00000 -0.00011 0.00003 1.87002 A55 1.89064 -0.00004 0.00000 0.00020 0.00013 1.89077 A56 1.91290 -0.00005 0.00000 -0.00057 -0.00057 1.91233 A57 1.59493 -0.00002 0.00000 -0.00083 -0.00098 1.59395 A58 1.97075 -0.00004 0.00000 -0.01060 -0.01105 1.95969 A59 2.04241 -0.00008 0.00000 0.00056 0.00086 2.04327 A60 2.25497 0.00004 0.00000 -0.00342 -0.00360 2.25138 A61 2.71424 0.00002 0.00000 -0.00673 -0.00772 2.70652 A62 1.81923 0.00006 0.00000 -0.00263 -0.00270 1.81652 A63 1.95893 0.00004 0.00000 0.00077 0.00060 1.95953 A64 1.52106 0.00006 0.00000 0.00842 0.00887 1.52993 A65 2.36013 0.00002 0.00000 -0.00958 -0.01040 2.34973 A66 0.90006 -0.00004 0.00000 0.00081 0.00117 0.90123 A67 1.86213 0.00009 0.00000 0.00175 0.00238 1.86450 A68 1.02636 0.00007 0.00000 0.00139 0.00169 1.02804 A69 2.60613 0.00003 0.00000 -0.03589 -0.03730 2.56884 A70 0.83609 0.00002 0.00000 0.00050 0.00084 0.83693 A71 2.56041 0.00000 0.00000 -0.02754 -0.02870 2.53171 A72 2.70292 0.00001 0.00000 0.00080 0.00050 2.70341 A73 0.86039 0.00003 0.00000 -0.00231 -0.00237 0.85803 A74 1.03034 0.00008 0.00000 -0.00233 -0.00254 1.02780 D1 0.10387 0.00000 0.00000 -0.00201 -0.00187 0.10200 D2 -3.04769 0.00000 0.00000 -0.00076 -0.00077 -3.04847 D3 -2.88679 0.00001 0.00000 -0.00336 -0.00322 -2.89000 D4 0.24484 0.00000 0.00000 -0.00211 -0.00212 0.24272 D5 -1.28002 0.00003 0.00000 0.00281 0.00285 -1.27717 D6 2.89004 -0.00001 0.00000 0.00309 0.00311 2.89315 D7 0.89394 0.00008 0.00000 0.00384 0.00386 0.89780 D8 1.72040 0.00003 0.00000 0.00404 0.00404 1.72444 D9 -0.39273 0.00000 0.00000 0.00432 0.00431 -0.38842 D10 -2.38883 0.00008 0.00000 0.00507 0.00506 -2.38377 D11 2.26895 0.00004 0.00000 0.00133 0.00131 2.27027 D12 -1.97978 -0.00003 0.00000 0.00064 0.00062 -1.97916 D13 0.15077 0.00003 0.00000 0.00131 0.00136 0.15213 D14 -0.73241 0.00003 0.00000 0.00003 0.00007 -0.73234 D15 1.30205 -0.00004 0.00000 -0.00066 -0.00062 1.30143 D16 -2.85059 0.00002 0.00000 0.00001 0.00012 -2.85048 D17 -1.01905 -0.00004 0.00000 0.00002 0.00006 -1.01898 D18 -3.03616 0.00000 0.00000 0.00157 0.00185 -3.03432 D19 1.13036 0.00002 0.00000 0.00100 0.00097 1.13134 D20 2.13203 -0.00004 0.00000 -0.00117 -0.00099 2.13104 D21 0.11491 0.00000 0.00000 0.00038 0.00080 0.11570 D22 -2.00175 0.00002 0.00000 -0.00019 -0.00008 -2.00183 D23 0.05441 0.00000 0.00000 0.00157 0.00148 0.05589 D24 -2.81869 -0.00001 0.00000 0.01160 0.01158 -2.80711 D25 -2.91470 0.00000 0.00000 -0.03513 -0.03495 -2.94965 D26 -2.77441 0.00000 0.00000 0.03203 0.03226 -2.74216 D27 -3.09732 0.00000 0.00000 0.00284 0.00261 -3.09472 D28 0.31276 -0.00001 0.00000 0.01288 0.01270 0.32547 D29 0.21675 0.00000 0.00000 -0.03386 -0.03383 0.18293 D30 0.35704 0.00000 0.00000 0.03331 0.03339 0.39043 D31 -0.36684 0.00002 0.00000 -0.00856 -0.00907 -0.37590 D32 -0.83677 0.00007 0.00000 -0.02467 -0.02404 -0.86081 D33 -2.41224 -0.00008 0.00000 -0.00986 -0.01029 -2.42254 D34 -2.88217 -0.00003 0.00000 -0.02598 -0.02527 -2.90744 D35 1.78732 -0.00004 0.00000 -0.00768 -0.00821 1.77911 D36 1.31739 0.00001 0.00000 -0.02379 -0.02319 1.29420 D37 2.71973 -0.00001 0.00000 0.00115 0.00114 2.72087 D38 0.70897 -0.00003 0.00000 0.00087 0.00085 0.70982 D39 -1.45394 -0.00003 0.00000 0.00045 0.00049 -1.45344 D40 -1.41940 0.00010 0.00000 0.00317 0.00318 -1.41621 D41 2.85304 0.00008 0.00000 0.00289 0.00289 2.85593 D42 0.69013 0.00009 0.00000 0.00247 0.00253 0.69266 D43 0.63193 0.00000 0.00000 -0.00064 -0.00053 0.63140 D44 -1.37882 -0.00002 0.00000 -0.00092 -0.00082 -1.37965 D45 2.74145 -0.00001 0.00000 -0.00134 -0.00118 2.74027 D46 0.43607 -0.00002 0.00000 0.01661 0.01715 0.45321 D47 0.41213 -0.00004 0.00000 0.01138 0.01184 0.42397 D48 1.30775 0.00006 0.00000 0.09477 0.09264 1.40040 D49 0.81188 -0.00008 0.00000 0.02896 0.02848 0.84036 D50 -3.09261 0.00003 0.00000 -0.00034 -0.00032 -3.09293 D51 -1.07585 0.00002 0.00000 -0.00052 -0.00050 -1.07635 D52 1.04714 0.00008 0.00000 0.00065 0.00071 1.04784 D53 -0.98825 0.00000 0.00000 -0.00091 -0.00090 -0.98916 D54 1.02850 -0.00001 0.00000 -0.00109 -0.00108 1.02742 D55 -3.13170 0.00005 0.00000 0.00008 0.00012 -3.13157 D56 1.03834 -0.00002 0.00000 -0.00089 -0.00087 1.03747 D57 3.05509 -0.00003 0.00000 -0.00107 -0.00105 3.05405 D58 -1.10510 0.00003 0.00000 0.00010 0.00016 -1.10494 D59 1.14744 0.00000 0.00000 -0.00078 -0.00077 1.14667 D60 -3.09169 -0.00005 0.00000 -0.00160 -0.00162 -3.09331 D61 -0.98561 -0.00004 0.00000 -0.00159 -0.00158 -0.98719 D62 -0.99519 0.00005 0.00000 0.00005 0.00007 -0.99512 D63 1.04887 0.00000 0.00000 -0.00077 -0.00077 1.04809 D64 -3.12824 0.00000 0.00000 -0.00075 -0.00073 -3.12897 D65 -3.01318 0.00005 0.00000 0.00033 0.00035 -3.01283 D66 -0.96913 0.00000 0.00000 -0.00049 -0.00050 -0.96962 D67 1.13695 0.00001 0.00000 -0.00048 -0.00045 1.13650 D68 1.39082 -0.00001 0.00000 -0.00022 -0.00025 1.39057 D69 -2.81766 -0.00005 0.00000 -0.00092 -0.00093 -2.81860 D70 -0.77774 0.00001 0.00000 -0.00056 -0.00056 -0.77831 D71 -0.76090 0.00002 0.00000 -0.00039 -0.00041 -0.76131 D72 1.31381 -0.00002 0.00000 -0.00109 -0.00110 1.31271 D73 -2.92946 0.00003 0.00000 -0.00072 -0.00073 -2.93019 D74 -2.78082 0.00000 0.00000 -0.00029 -0.00028 -2.78110 D75 -0.70611 -0.00004 0.00000 -0.00099 -0.00097 -0.70708 D76 1.33381 0.00001 0.00000 -0.00062 -0.00060 1.33321 D77 -2.87766 0.00004 0.00000 0.00038 0.00030 -2.87736 D78 1.33278 0.00004 0.00000 0.00052 0.00044 1.33322 D79 -0.75142 0.00001 0.00000 -0.00006 -0.00013 -0.75155 D80 1.31362 0.00004 0.00000 0.00058 0.00057 1.31420 D81 -0.75912 0.00004 0.00000 0.00072 0.00071 -0.75841 D82 -2.84333 0.00001 0.00000 0.00014 0.00015 -2.84318 D83 -0.76388 -0.00001 0.00000 0.00023 0.00022 -0.76366 D84 -2.83663 -0.00002 0.00000 0.00037 0.00036 -2.83627 D85 1.36235 -0.00005 0.00000 -0.00021 -0.00020 1.36215 D86 -3.13577 0.00000 0.00000 -0.00064 -0.00091 -3.13668 D87 -1.06971 0.00004 0.00000 -0.00037 -0.00042 -1.07014 D88 1.04258 0.00003 0.00000 -0.00075 -0.00089 1.04170 D89 -1.02807 -0.00002 0.00000 -0.00090 -0.00107 -1.02913 D90 1.03799 0.00002 0.00000 -0.00063 -0.00058 1.03741 D91 -3.13290 0.00001 0.00000 -0.00102 -0.00105 -3.13395 D92 1.05049 -0.00001 0.00000 -0.00091 -0.00107 1.04941 D93 3.11654 0.00002 0.00000 -0.00064 -0.00059 3.11595 D94 -1.05435 0.00002 0.00000 -0.00103 -0.00106 -1.05540 D95 -2.18313 -0.00002 0.00000 0.00682 0.00693 -2.17620 D96 -2.40878 0.00000 0.00000 -0.01314 -0.01288 -2.42166 D97 2.00845 -0.00007 0.00000 0.00609 0.00607 2.01452 D98 1.78281 -0.00005 0.00000 -0.01388 -0.01374 1.76906 D99 -0.05388 0.00000 0.00000 0.00671 0.00666 -0.04722 D100 -0.27953 0.00002 0.00000 -0.01325 -0.01315 -0.29268 D101 -0.70586 -0.00004 0.00000 -0.00036 -0.00025 -0.70611 D102 2.21177 -0.00003 0.00000 -0.00938 -0.00936 2.20241 D103 2.36445 -0.00004 0.00000 0.01365 0.01378 2.37823 D104 1.99848 -0.00003 0.00000 -0.04020 -0.03996 1.95852 D105 -2.84198 -0.00002 0.00000 -0.00035 -0.00019 -2.84217 D106 0.07565 -0.00001 0.00000 -0.00936 -0.00929 0.06635 D107 0.22833 -0.00002 0.00000 0.01367 0.01385 0.24218 D108 -0.13765 -0.00001 0.00000 -0.04019 -0.03989 -0.17754 D109 1.40639 0.00000 0.00000 -0.00001 0.00002 1.40641 D110 -1.95916 0.00002 0.00000 -0.00902 -0.00909 -1.96825 D111 -1.80649 0.00001 0.00000 0.01400 0.01406 -1.79243 D112 -2.17246 0.00001 0.00000 -0.03985 -0.03968 -2.21214 D113 0.01942 -0.00002 0.00000 -0.01189 -0.01193 0.00749 D114 0.04702 -0.00001 0.00000 -0.00585 -0.00580 0.04122 D115 0.79583 0.00006 0.00000 0.07029 0.06863 0.86446 D116 0.19370 -0.00002 0.00000 0.00944 0.00939 0.20308 D117 -0.32713 -0.00002 0.00000 -0.01167 -0.01178 -0.33891 D118 2.84537 0.00000 0.00000 -0.00495 -0.00499 2.84038 D119 3.07263 -0.00002 0.00000 -0.00203 -0.00214 3.07049 D120 -0.03806 0.00000 0.00000 0.00469 0.00465 -0.03341 D121 2.85446 -0.00002 0.00000 0.02563 0.02534 2.87980 D122 -0.13344 -0.00001 0.00000 -0.00711 -0.00718 -0.14062 D123 2.68057 -0.00001 0.00000 -0.05793 -0.05846 2.62211 D124 -0.45624 -0.00005 0.00000 -0.03321 -0.03318 -0.48942 D125 3.08509 -0.00003 0.00000 0.00240 0.00213 3.08721 D126 2.61130 -0.00005 0.00000 -0.06954 -0.07010 2.54120 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.137595 0.001800 NO RMS Displacement 0.011893 0.001200 NO Predicted change in Energy=-1.363658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970146 0.994709 -0.389067 2 6 0 0.009987 0.037018 -0.476593 3 6 0 0.466410 -1.377973 -0.734621 4 1 0 1.033320 -1.415152 -1.673534 5 1 0 -0.427728 -1.979633 -0.882670 6 6 0 1.309408 -1.965635 0.412355 7 1 0 1.228283 -3.057456 0.364595 8 1 0 0.869460 -1.662837 1.371699 9 6 0 2.792432 -1.588449 0.369577 10 1 0 3.312833 -2.092465 1.192947 11 1 0 3.225973 -1.982731 -0.560792 12 6 0 3.078745 -0.086817 0.442078 13 1 0 2.775522 0.315543 1.418041 14 1 0 4.160186 0.072270 0.354112 15 6 0 2.382811 0.721286 -0.657314 16 1 0 2.863867 1.697228 -0.764496 17 1 0 2.487781 0.221209 -1.626342 18 6 0 0.690235 2.325810 0.157787 19 1 0 1.456353 2.551358 0.908385 20 1 0 0.785042 3.068052 -0.645305 21 6 0 -0.695075 2.380297 0.776845 22 1 0 -0.988954 3.422423 0.931888 23 1 0 -0.695545 1.880878 1.752757 24 6 0 -1.664658 1.661781 -0.153626 25 1 0 -2.681887 1.675856 0.243723 26 1 0 -1.689824 2.172970 -1.127693 27 7 0 -1.265570 0.274681 -0.341197 28 6 0 -2.843922 -1.087261 0.103176 29 8 0 -3.778563 -0.376069 -0.047430 30 8 0 -2.303885 -2.106967 0.373075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358947 0.000000 3 C 2.450057 1.509007 0.000000 4 H 2.731534 2.142119 1.097418 0.000000 5 H 3.323313 2.103183 1.087840 1.754641 0.000000 6 C 3.085614 2.547419 1.539983 2.174899 2.166778 7 H 4.129732 3.430396 2.146949 2.624717 2.336609 8 H 3.189512 2.654126 2.163373 3.059679 2.620159 9 C 3.250996 3.331688 2.583396 2.701630 3.477151 10 H 4.185881 4.269760 3.511146 3.724466 4.279336 11 H 3.739439 3.798558 2.830396 2.523504 3.667854 12 C 2.511313 3.205708 3.142611 3.228630 4.199174 13 H 2.643159 3.363837 3.582451 3.948216 4.563104 14 H 3.402876 4.232666 4.114915 4.012613 5.175798 15 C 1.463673 2.476121 2.843494 2.723637 3.904469 16 H 2.054425 3.314184 3.899431 3.723461 4.936383 17 H 2.105319 2.737756 2.727360 2.189831 3.727861 18 C 1.466025 2.470576 3.816347 4.179263 4.568286 19 H 2.083971 3.214350 4.372540 4.751680 5.223747 20 H 2.097301 3.133104 4.458324 4.606302 5.196757 21 C 2.460115 2.749396 4.214045 4.837059 4.672736 22 H 3.387741 3.800351 5.285749 5.854908 5.726239 23 H 2.854336 2.977851 4.261139 5.058879 4.681960 24 C 2.728115 2.355547 3.757541 4.365401 3.914256 25 H 3.768518 3.232774 4.493862 5.199323 4.439887 26 H 3.001551 2.806346 4.172895 4.537409 4.347072 27 N 2.349289 1.304554 2.426068 3.148897 2.465179 28 C 4.373102 3.121688 3.427056 4.277524 2.757937 29 O 4.954391 3.835093 4.415409 5.184412 3.807511 30 O 4.573897 3.266897 3.071312 3.975444 2.261211 6 7 8 9 10 6 C 0.000000 7 H 1.095872 0.000000 8 H 1.097990 1.757264 0.000000 9 C 1.530836 2.145826 2.169701 0.000000 10 H 2.153862 2.441869 2.487288 1.096717 0.000000 11 H 2.149542 2.449927 3.064312 1.099547 1.759314 12 C 2.580968 3.500701 2.868619 1.530402 2.154350 13 H 2.892174 3.857567 2.747582 2.173649 2.477474 14 H 3.504766 4.288513 3.856806 2.151506 2.471382 15 C 3.084790 4.081191 3.477235 2.560697 3.493651 16 H 4.149444 5.153349 4.453204 3.476622 4.288931 17 H 3.213586 4.037302 3.893178 2.711340 3.739276 18 C 4.343349 5.414039 4.173129 4.448091 5.241253 19 H 4.546523 5.639727 4.280017 4.383312 5.009250 20 H 5.170262 6.224003 5.143612 5.171325 6.033228 21 C 4.799784 5.782596 4.375906 5.299011 6.020138 22 H 5.880778 6.872176 5.432035 6.302691 6.999108 23 H 4.540064 5.478618 3.892604 5.110323 5.671679 24 C 4.724780 5.559574 4.449882 5.541064 6.378326 25 H 5.405490 6.140706 5.003125 6.374926 7.144084 26 H 5.338089 6.172490 5.245027 6.039926 6.971792 27 N 3.495335 4.221443 3.353556 4.521486 5.377616 28 C 4.256440 4.531320 3.966061 5.664860 6.332745 29 O 5.350287 5.694568 5.027307 6.694904 7.400841 30 O 3.616269 3.657829 3.356280 5.122628 5.676259 11 12 13 14 15 11 H 0.000000 12 C 2.149864 0.000000 13 H 3.066065 1.098336 0.000000 14 H 2.435740 1.096613 1.763071 0.000000 15 C 2.834069 1.531671 2.150801 2.145522 0.000000 16 H 3.703339 2.164442 2.584632 2.360554 1.093328 17 H 2.556888 2.173126 3.059405 2.596405 1.095496 18 C 5.050728 3.406842 3.158771 4.142167 2.470567 19 H 5.084094 3.132023 2.645529 3.709961 2.580485 20 H 5.610322 4.049281 3.974382 4.622245 2.839071 21 C 6.016636 4.521110 4.088934 5.392518 3.779221 22 H 7.014942 5.394521 4.905133 6.170170 4.603315 23 H 5.971457 4.453647 3.822384 5.367066 4.077913 24 C 6.112817 5.090416 4.898744 6.059138 4.185719 25 H 6.995378 6.027540 5.745675 7.028345 5.232039 26 H 6.461911 5.505458 5.465356 6.389938 4.349138 27 N 5.031709 4.429139 4.407608 5.473870 3.689183 28 C 6.171414 6.016122 5.939266 7.103873 5.582824 29 O 7.204751 6.880840 6.751442 7.961531 6.287979 30 O 5.609534 5.749650 5.723713 6.821557 5.570084 16 17 18 19 20 16 H 0.000000 17 H 1.750101 0.000000 18 C 2.443440 3.292967 0.000000 19 H 2.347161 3.594201 1.095995 0.000000 20 H 2.492966 3.459230 1.097665 1.769628 0.000000 21 C 3.938068 4.535145 1.518317 2.162222 2.164778 22 H 4.549533 5.374012 2.149760 2.595926 2.400037 23 H 4.363451 4.930150 2.159232 2.406901 3.058140 24 C 4.569679 4.635396 2.466462 3.414663 2.867120 25 H 5.636697 5.686704 3.435263 4.281741 3.840335 26 H 4.592859 4.637932 2.709336 3.766593 2.675600 27 N 4.388061 3.967632 2.877723 3.762124 3.478565 28 C 6.409766 5.755900 4.913482 5.690367 5.567426 29 O 6.995329 6.489744 5.226129 6.073530 5.748558 30 O 6.517026 5.690179 5.353561 6.010486 6.112233 21 22 23 24 25 21 C 0.000000 22 H 1.093814 0.000000 23 H 1.096277 1.770953 0.000000 24 C 1.523855 2.175954 2.149762 0.000000 25 H 2.174369 2.527863 2.502952 1.092171 0.000000 26 H 2.158652 2.508829 3.061193 1.100343 1.764112 27 N 2.451347 3.406690 2.699896 1.455507 2.076385 28 C 4.134651 4.946203 4.018270 3.002307 2.771430 29 O 4.217213 4.813473 4.223681 2.938147 2.344753 30 O 4.784019 5.710995 4.515882 3.858690 3.803862 26 27 28 29 30 26 H 0.000000 27 N 2.098111 0.000000 28 C 3.670979 2.131560 0.000000 29 O 3.468054 2.612453 1.184074 0.000000 30 O 4.576815 2.694537 1.185025 2.312468 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.967556 0.997550 -0.385891 2 6 0 0.008809 0.038894 -0.478199 3 6 0 0.467382 -1.374278 -0.742316 4 1 0 1.034827 -1.406449 -1.681090 5 1 0 -0.425820 -1.976543 -0.893519 6 6 0 1.310628 -1.965864 0.402458 7 1 0 1.231085 -3.057575 0.349773 8 1 0 0.869756 -1.667987 1.362918 9 6 0 2.793135 -1.586378 0.362139 10 1 0 3.313831 -2.093331 1.183517 11 1 0 3.227716 -1.975877 -0.569758 12 6 0 3.077268 -0.084680 0.441504 13 1 0 2.772970 0.312879 1.419100 14 1 0 4.158526 0.076339 0.354814 15 6 0 2.380747 0.727341 -0.654623 16 1 0 2.860466 1.704438 -0.757189 17 1 0 2.486928 0.231754 -1.625824 18 6 0 0.685466 2.325791 0.166766 19 1 0 1.450875 2.549070 0.918763 20 1 0 0.779626 3.071753 -0.632949 21 6 0 -0.700238 2.375536 0.785341 22 1 0 -0.995684 3.416538 0.944890 23 1 0 -0.700498 1.871756 1.759009 24 6 0 -1.668318 1.659809 -0.148838 25 1 0 -2.685769 1.670657 0.248040 26 1 0 -1.693713 2.175314 -1.120622 27 7 0 -1.267155 0.274132 -0.342404 28 6 0 -2.843791 -1.092032 0.095052 29 8 0 -3.779368 -0.381505 -0.052857 30 8 0 -2.302439 -2.112164 0.360669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0196467 0.5484807 0.3858667 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 955.1101864552 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 955.0853361634 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01365 SCF Done: E(RwB97XD) = -650.512101310 A.U. after 11 cycles Convg = 0.6512D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000019384 0.000019275 0.000007732 2 6 0.000016122 -0.000115977 -0.000026158 3 6 -0.000106470 0.000109248 0.000005568 4 1 -0.000003830 0.000018820 0.000001437 5 1 0.000081708 0.000036299 0.000022217 6 6 -0.000013753 0.000004271 0.000017154 7 1 0.000002910 -0.000002890 -0.000005468 8 1 0.000003339 -0.000008294 -0.000002912 9 6 -0.000010675 0.000024922 -0.000019370 10 1 0.000000695 -0.000000294 0.000001377 11 1 -0.000000762 -0.000002187 -0.000000875 12 6 -0.000014376 -0.000021132 -0.000006367 13 1 0.000004283 -0.000001145 0.000005674 14 1 0.000001528 -0.000006881 -0.000000118 15 6 -0.000001037 0.000002850 0.000021403 16 1 0.000004466 -0.000006143 0.000002470 17 1 -0.000004548 -0.000006066 -0.000005110 18 6 -0.000014576 -0.000021757 0.000004700 19 1 0.000007601 -0.000005539 -0.000003162 20 1 0.000004557 -0.000018621 -0.000009906 21 6 0.000052534 -0.000027921 -0.000012155 22 1 0.000019449 0.000006385 -0.000008347 23 1 -0.000003543 0.000004361 0.000005354 24 6 -0.000178633 0.000016394 0.000093480 25 1 0.000247090 0.000047327 -0.000092361 26 1 -0.000012235 -0.000002386 0.000002725 27 7 -0.000098770 -0.000052515 0.000016585 28 6 0.000259425 -0.000555905 0.000152343 29 8 0.000339978 -0.000368015 0.000051406 30 8 -0.000563092 0.000933515 -0.000219317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933515 RMS 0.000151714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000719009 RMS 0.000066024 Search for a saddle point. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.00851 0.00005 0.00013 0.00150 0.00221 Eigenvalues --- 0.00367 0.00432 0.00445 0.00513 0.00544 Eigenvalues --- 0.00971 0.01009 0.01641 0.01866 0.02214 Eigenvalues --- 0.02244 0.02700 0.03045 0.03443 0.03460 Eigenvalues --- 0.03879 0.03931 0.03951 0.04010 0.04117 Eigenvalues --- 0.04397 0.04492 0.04536 0.04612 0.04914 Eigenvalues --- 0.05075 0.05517 0.05704 0.06172 0.06458 Eigenvalues --- 0.06690 0.07034 0.07634 0.07709 0.07897 Eigenvalues --- 0.08163 0.08790 0.08881 0.09151 0.09365 Eigenvalues --- 0.10670 0.10905 0.11480 0.12887 0.15424 Eigenvalues --- 0.16158 0.16861 0.20297 0.21299 0.22588 Eigenvalues --- 0.23627 0.25782 0.26427 0.26668 0.28042 Eigenvalues --- 0.28705 0.29452 0.29905 0.30867 0.32025 Eigenvalues --- 0.33049 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35299 0.36029 Eigenvalues --- 0.40364 0.48705 0.61956 0.711941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 R34 D48 R31 1 0.57445 0.28008 0.26909 -0.26333 0.26109 A72 R9 R10 A67 A71 1 0.24983 0.23073 0.17894 -0.17073 -0.16825 RFO step: Lambda0=1.199146510D-08 Lambda=-8.06907486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01391477 RMS(Int)= 0.00078256 Iteration 2 RMS(Cart)= 0.00051013 RMS(Int)= 0.00049661 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00049661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56804 -0.00002 0.00000 0.00019 0.00011 2.56815 R2 2.76594 -0.00002 0.00000 -0.00014 -0.00012 2.76582 R3 2.77039 -0.00005 0.00000 -0.00010 0.00023 2.77062 R4 2.85161 -0.00012 0.00000 0.00030 0.00092 2.85253 R5 2.46525 -0.00003 0.00000 -0.00094 -0.00115 2.46410 R6 2.07382 0.00000 0.00000 0.00001 0.00001 2.07383 R7 2.05572 -0.00005 0.00000 0.00045 0.00096 2.05668 R8 2.91015 0.00000 0.00000 -0.00008 -0.00014 2.91001 R9 5.21174 -0.00020 0.00000 -0.01479 -0.01669 5.19506 R10 4.27307 0.00017 0.00000 0.04170 0.04367 4.31674 R11 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 R12 2.07490 -0.00001 0.00000 -0.00011 -0.00011 2.07479 R13 2.89286 0.00000 0.00000 0.00000 0.00005 2.89292 R14 2.07249 0.00000 0.00000 0.00003 0.00003 2.07252 R15 2.07784 0.00000 0.00000 0.00003 0.00003 2.07787 R16 2.89204 -0.00003 0.00000 0.00002 0.00019 2.89223 R17 2.07556 0.00001 0.00000 0.00002 0.00002 2.07557 R18 2.07230 0.00000 0.00000 0.00003 0.00003 2.07233 R19 2.89444 -0.00001 0.00000 0.00002 0.00011 2.89455 R20 2.06609 0.00000 0.00000 -0.00002 -0.00002 2.06607 R21 2.07019 0.00000 0.00000 0.00011 0.00011 2.07030 R22 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 R23 2.07429 -0.00001 0.00000 0.00004 0.00004 2.07432 R24 2.86920 -0.00003 0.00000 0.00025 0.00053 2.86973 R25 2.06701 0.00000 0.00000 0.00002 0.00002 2.06703 R26 2.07166 0.00000 0.00000 0.00002 0.00002 2.07168 R27 2.87967 0.00000 0.00000 -0.00001 -0.00010 2.87957 R28 2.06390 -0.00018 0.00000 0.00054 0.00139 2.06529 R29 2.07935 0.00000 0.00000 -0.00001 -0.00001 2.07934 R30 2.75051 -0.00008 0.00000 0.00028 0.00030 2.75081 R31 5.23724 0.00000 0.00000 0.00592 0.00393 5.24117 R32 4.43094 0.00013 0.00000 0.06174 0.06375 4.49470 R33 4.02807 0.00008 0.00000 0.00052 -0.00086 4.02721 R34 4.93682 -0.00016 0.00000 0.00045 0.00011 4.93693 R35 5.09194 -0.00026 0.00000 -0.00443 -0.00472 5.08722 R36 2.23757 -0.00031 0.00000 0.00042 0.00175 2.23932 R37 2.23937 -0.00072 0.00000 -0.00050 0.00058 2.23995 A1 2.13942 0.00000 0.00000 0.00006 -0.00017 2.13925 A2 2.12821 0.00001 0.00000 -0.00057 -0.00063 2.12758 A3 2.00673 -0.00001 0.00000 0.00090 0.00118 2.00791 A4 2.04669 0.00001 0.00000 0.00024 0.00059 2.04727 A5 2.16008 -0.00001 0.00000 0.00044 0.00035 2.16043 A6 2.07638 0.00000 0.00000 -0.00069 -0.00094 2.07544 A7 1.91167 0.00000 0.00000 -0.00001 0.00001 1.91168 A8 1.86845 -0.00001 0.00000 0.00050 0.00037 1.86883 A9 1.97800 0.00001 0.00000 0.00049 0.00038 1.97838 A10 1.86442 0.00001 0.00000 -0.00074 -0.00091 1.86352 A11 1.91932 -0.00001 0.00000 -0.00022 -0.00024 1.91908 A12 1.91797 0.00001 0.00000 -0.00009 0.00032 1.91829 A13 2.08574 0.00006 0.00000 0.00547 0.00528 2.09102 A14 2.26210 0.00001 0.00000 -0.01500 -0.01522 2.24688 A15 1.88306 0.00000 0.00000 -0.00017 -0.00016 1.88289 A16 1.90305 0.00001 0.00000 0.00014 0.00021 1.90326 A17 1.99926 -0.00001 0.00000 -0.00017 -0.00030 1.99896 A18 1.85790 0.00000 0.00000 0.00008 0.00006 1.85795 A19 1.89228 0.00000 0.00000 -0.00005 0.00005 1.89233 A20 1.92265 0.00000 0.00000 0.00018 0.00016 1.92281 A21 1.90231 0.00000 0.00000 -0.00007 -0.00007 1.90224 A22 1.89364 0.00001 0.00000 0.00002 0.00001 1.89365 A23 2.00609 0.00000 0.00000 0.00016 0.00019 2.00628 A24 1.85809 0.00000 0.00000 -0.00006 -0.00005 1.85804 A25 1.90349 0.00000 0.00000 -0.00005 -0.00010 1.90339 A26 1.89459 0.00000 0.00000 -0.00002 0.00001 1.89460 A27 1.92826 0.00000 0.00000 0.00009 0.00002 1.92828 A28 1.89974 0.00001 0.00000 -0.00019 -0.00024 1.89950 A29 1.98086 -0.00001 0.00000 0.00010 0.00031 1.98117 A30 1.86543 0.00000 0.00000 0.00005 0.00008 1.86551 A31 1.89556 0.00001 0.00000 0.00000 -0.00007 1.89549 A32 1.89016 0.00000 0.00000 -0.00006 -0.00012 1.89004 A33 1.98837 0.00000 0.00000 0.00008 0.00002 1.98839 A34 1.85030 0.00001 0.00000 0.00015 0.00017 1.85047 A35 1.91757 -0.00001 0.00000 0.00011 0.00012 1.91769 A36 1.91920 -0.00001 0.00000 -0.00003 -0.00001 1.91919 A37 1.92894 0.00001 0.00000 -0.00020 -0.00020 1.92874 A38 1.85313 0.00000 0.00000 -0.00009 -0.00010 1.85303 A39 1.88478 0.00000 0.00000 0.00008 0.00005 1.88483 A40 1.90135 -0.00001 0.00000 0.00026 0.00027 1.90162 A41 1.93786 -0.00001 0.00000 0.00003 0.00006 1.93792 A42 1.87710 0.00000 0.00000 0.00003 0.00003 1.87713 A43 1.92961 0.00000 0.00000 -0.00041 -0.00047 1.92913 A44 1.93141 0.00002 0.00000 0.00002 0.00007 1.93147 A45 1.91465 0.00000 0.00000 -0.00014 0.00002 1.91467 A46 1.92517 0.00000 0.00000 -0.00035 -0.00042 1.92475 A47 1.89089 0.00000 0.00000 0.00060 0.00045 1.89134 A48 1.88361 0.00000 0.00000 -0.00006 -0.00008 1.88352 A49 1.94425 0.00000 0.00000 -0.00027 -0.00025 1.94400 A50 1.90550 0.00000 0.00000 0.00020 0.00026 1.90576 A51 1.94377 0.00002 0.00000 -0.00034 -0.00029 1.94349 A52 1.91350 0.00000 0.00000 0.00016 0.00010 1.91360 A53 1.93219 0.00000 0.00000 -0.00015 -0.00012 1.93207 A54 1.87002 0.00001 0.00000 -0.00084 -0.00050 1.86951 A55 1.89077 -0.00002 0.00000 0.00072 0.00043 1.89121 A56 1.91233 -0.00001 0.00000 0.00044 0.00038 1.91270 A57 1.59395 0.00006 0.00000 -0.00197 -0.00204 1.59191 A58 1.95969 0.00000 0.00000 -0.02162 -0.02274 1.93696 A59 2.04327 0.00002 0.00000 0.00167 0.00191 2.04518 A60 2.25138 -0.00004 0.00000 0.00118 0.00110 2.25248 A61 2.70652 -0.00009 0.00000 -0.00708 -0.00925 2.69726 A62 1.81652 0.00010 0.00000 0.00439 0.00513 1.82166 A63 1.95953 0.00002 0.00000 0.00071 0.00046 1.95999 A64 1.52993 0.00007 0.00000 0.01018 0.01047 1.54040 A65 2.34973 -0.00011 0.00000 -0.01216 -0.01322 2.33651 A66 0.90123 -0.00019 0.00000 0.00070 0.00126 0.90248 A67 1.86450 -0.00007 0.00000 0.00205 0.00287 1.86738 A68 1.02804 -0.00002 0.00000 0.00241 0.00282 1.03087 A69 2.56884 -0.00005 0.00000 -0.04122 -0.04291 2.52593 A70 0.83693 -0.00006 0.00000 -0.00057 -0.00014 0.83680 A71 2.53171 0.00001 0.00000 -0.04029 -0.04183 2.48988 A72 2.70341 -0.00006 0.00000 0.00279 0.00258 2.70600 A73 0.85803 -0.00004 0.00000 -0.00415 -0.00427 0.85376 A74 1.02780 -0.00002 0.00000 -0.00311 -0.00329 1.02451 D1 0.10200 0.00001 0.00000 -0.00011 0.00007 0.10206 D2 -3.04847 0.00000 0.00000 -0.00032 -0.00034 -3.04881 D3 -2.89000 0.00001 0.00000 -0.00348 -0.00327 -2.89328 D4 0.24272 0.00000 0.00000 -0.00369 -0.00369 0.23904 D5 -1.27717 0.00000 0.00000 0.00065 0.00070 -1.27647 D6 2.89315 0.00000 0.00000 0.00055 0.00058 2.89373 D7 0.89780 0.00000 0.00000 0.00052 0.00055 0.89835 D8 1.72444 -0.00001 0.00000 0.00370 0.00370 1.72814 D9 -0.38842 0.00000 0.00000 0.00359 0.00357 -0.38485 D10 -2.38377 -0.00001 0.00000 0.00356 0.00354 -2.38023 D11 2.27027 0.00000 0.00000 0.00481 0.00481 2.27507 D12 -1.97916 0.00000 0.00000 0.00503 0.00502 -1.97414 D13 0.15213 0.00001 0.00000 0.00525 0.00532 0.15745 D14 -0.73234 0.00001 0.00000 0.00173 0.00179 -0.73054 D15 1.30143 0.00001 0.00000 0.00195 0.00201 1.30343 D16 -2.85048 0.00002 0.00000 0.00217 0.00231 -2.84817 D17 -1.01898 0.00000 0.00000 -0.00041 -0.00039 -1.01938 D18 -3.03432 0.00000 0.00000 0.00019 0.00047 -3.03385 D19 1.13134 0.00000 0.00000 -0.00035 -0.00043 1.13091 D20 2.13104 0.00001 0.00000 -0.00022 -0.00001 2.13103 D21 0.11570 0.00001 0.00000 0.00038 0.00085 0.11655 D22 -2.00183 0.00001 0.00000 -0.00016 -0.00004 -2.00187 D23 0.05589 -0.00001 0.00000 -0.00133 -0.00145 0.05444 D24 -2.80711 0.00001 0.00000 -0.01825 -0.01846 -2.82557 D25 -2.94965 0.00002 0.00000 -0.09588 -0.09528 -3.04494 D26 -2.74216 0.00000 0.00000 0.01503 0.01515 -2.72700 D27 -3.09472 -0.00002 0.00000 -0.00154 -0.00186 -3.09657 D28 0.32547 0.00000 0.00000 -0.01845 -0.01887 0.30660 D29 0.18293 0.00001 0.00000 -0.09608 -0.09569 0.08723 D30 0.39043 -0.00001 0.00000 0.01483 0.01474 0.40517 D31 -0.37590 -0.00005 0.00000 0.00994 0.00968 -0.36622 D32 -0.86081 0.00010 0.00000 -0.00464 -0.00445 -0.86526 D33 -2.42254 -0.00005 0.00000 0.01007 0.00993 -2.41260 D34 -2.90744 0.00010 0.00000 -0.00451 -0.00420 -2.91164 D35 1.77911 -0.00005 0.00000 0.01082 0.01058 1.78969 D36 1.29420 0.00010 0.00000 -0.00377 -0.00356 1.29065 D37 2.72087 0.00000 0.00000 0.00102 0.00110 2.72197 D38 0.70982 0.00000 0.00000 0.00095 0.00101 0.71083 D39 -1.45344 0.00000 0.00000 0.00073 0.00085 -1.45259 D40 -1.41621 0.00000 0.00000 0.00120 0.00121 -1.41500 D41 2.85593 0.00000 0.00000 0.00113 0.00112 2.85704 D42 0.69266 0.00000 0.00000 0.00090 0.00096 0.69362 D43 0.63140 0.00001 0.00000 0.00012 0.00015 0.63155 D44 -1.37965 0.00001 0.00000 0.00004 0.00006 -1.37959 D45 2.74027 0.00000 0.00000 -0.00018 -0.00010 2.74017 D46 0.45321 0.00004 0.00000 -0.02105 -0.02095 0.43226 D47 0.42397 0.00004 0.00000 -0.01461 -0.01447 0.40950 D48 1.40040 0.00003 0.00000 0.06373 0.06119 1.46158 D49 0.84036 -0.00008 0.00000 0.00756 0.00733 0.84768 D50 -3.09293 0.00000 0.00000 -0.00003 -0.00001 -3.09294 D51 -1.07635 0.00000 0.00000 -0.00012 -0.00011 -1.07646 D52 1.04784 0.00001 0.00000 -0.00002 0.00003 1.04787 D53 -0.98916 0.00000 0.00000 -0.00039 -0.00038 -0.98954 D54 1.02742 0.00000 0.00000 -0.00048 -0.00048 1.02694 D55 -3.13157 0.00000 0.00000 -0.00038 -0.00034 -3.13191 D56 1.03747 0.00000 0.00000 -0.00023 -0.00020 1.03728 D57 3.05405 0.00000 0.00000 -0.00032 -0.00029 3.05375 D58 -1.10494 0.00000 0.00000 -0.00022 -0.00015 -1.10509 D59 1.14667 0.00000 0.00000 -0.00043 -0.00042 1.14624 D60 -3.09331 -0.00001 0.00000 -0.00043 -0.00046 -3.09377 D61 -0.98719 -0.00001 0.00000 -0.00057 -0.00057 -0.98776 D62 -0.99512 0.00000 0.00000 -0.00042 -0.00040 -0.99551 D63 1.04809 0.00000 0.00000 -0.00041 -0.00043 1.04767 D64 -3.12897 -0.00001 0.00000 -0.00056 -0.00054 -3.12951 D65 -3.01283 0.00000 0.00000 -0.00031 -0.00028 -3.01312 D66 -0.96962 0.00000 0.00000 -0.00031 -0.00032 -0.96994 D67 1.13650 0.00000 0.00000 -0.00045 -0.00043 1.13607 D68 1.39057 -0.00001 0.00000 0.00005 0.00002 1.39059 D69 -2.81860 0.00000 0.00000 0.00026 0.00025 -2.81835 D70 -0.77831 0.00000 0.00000 0.00001 0.00000 -0.77830 D71 -0.76131 -0.00001 0.00000 -0.00014 -0.00017 -0.76148 D72 1.31271 0.00000 0.00000 0.00008 0.00006 1.31277 D73 -2.93019 0.00000 0.00000 -0.00018 -0.00018 -2.93037 D74 -2.78110 -0.00001 0.00000 -0.00017 -0.00017 -2.78127 D75 -0.70708 0.00000 0.00000 0.00005 0.00007 -0.70702 D76 1.33321 0.00000 0.00000 -0.00020 -0.00018 1.33303 D77 -2.87736 0.00000 0.00000 -0.00259 -0.00265 -2.88001 D78 1.33322 0.00000 0.00000 -0.00222 -0.00231 1.33091 D79 -0.75155 0.00000 0.00000 -0.00263 -0.00266 -0.75421 D80 1.31420 0.00000 0.00000 -0.00244 -0.00244 1.31175 D81 -0.75841 0.00000 0.00000 -0.00207 -0.00210 -0.76051 D82 -2.84318 0.00001 0.00000 -0.00248 -0.00245 -2.84563 D83 -0.76366 -0.00001 0.00000 -0.00223 -0.00222 -0.76588 D84 -2.83627 -0.00001 0.00000 -0.00186 -0.00188 -2.83814 D85 1.36215 -0.00001 0.00000 -0.00226 -0.00223 1.35992 D86 -3.13668 -0.00002 0.00000 -0.00191 -0.00232 -3.13899 D87 -1.07014 0.00000 0.00000 -0.00305 -0.00305 -1.07318 D88 1.04170 -0.00001 0.00000 -0.00249 -0.00259 1.03911 D89 -1.02913 -0.00002 0.00000 -0.00185 -0.00215 -1.03128 D90 1.03741 0.00000 0.00000 -0.00299 -0.00288 1.03453 D91 -3.13395 -0.00001 0.00000 -0.00244 -0.00242 -3.13637 D92 1.04941 -0.00002 0.00000 -0.00196 -0.00223 1.04718 D93 3.11595 0.00000 0.00000 -0.00310 -0.00296 3.11299 D94 -1.05540 -0.00001 0.00000 -0.00254 -0.00251 -1.05791 D95 -2.17620 0.00001 0.00000 -0.01316 -0.01317 -2.18938 D96 -2.42166 0.00004 0.00000 -0.04583 -0.04503 -2.46669 D97 2.01452 0.00000 0.00000 -0.01264 -0.01282 2.00170 D98 1.76906 0.00003 0.00000 -0.04531 -0.04468 1.72439 D99 -0.04722 0.00001 0.00000 -0.01308 -0.01322 -0.06044 D100 -0.29268 0.00004 0.00000 -0.04575 -0.04508 -0.33776 D101 -0.70611 0.00002 0.00000 0.00424 0.00427 -0.70185 D102 2.20241 -0.00001 0.00000 0.01844 0.01855 2.22096 D103 2.37823 -0.00001 0.00000 0.04297 0.04336 2.42160 D104 1.95852 0.00007 0.00000 -0.01262 -0.01209 1.94642 D105 -2.84217 0.00000 0.00000 0.00428 0.00442 -2.83775 D106 0.06635 -0.00002 0.00000 0.01848 0.01870 0.08505 D107 0.24218 -0.00002 0.00000 0.04301 0.04351 0.28569 D108 -0.17754 0.00006 0.00000 -0.01259 -0.01195 -0.18948 D109 1.40641 0.00001 0.00000 0.00464 0.00456 1.41098 D110 -1.96825 -0.00001 0.00000 0.01883 0.01885 -1.94940 D111 -1.79243 -0.00001 0.00000 0.04337 0.04366 -1.74877 D112 -2.21214 0.00007 0.00000 -0.01223 -0.01180 -2.22394 D113 0.00749 -0.00001 0.00000 0.01878 0.01898 0.02647 D114 0.04122 -0.00001 0.00000 0.01142 0.01155 0.05277 D115 0.86446 0.00004 0.00000 0.10455 0.10183 0.96629 D116 0.20308 -0.00002 0.00000 0.03196 0.03156 0.23464 D117 -0.33891 -0.00001 0.00000 0.01541 0.01551 -0.32340 D118 2.84038 -0.00001 0.00000 0.00711 0.00713 2.84751 D119 3.07049 0.00001 0.00000 -0.00097 -0.00102 3.06947 D120 -0.03341 0.00001 0.00000 -0.00927 -0.00940 -0.04280 D121 2.87980 -0.00001 0.00000 0.06106 0.06044 2.94024 D122 -0.14062 0.00002 0.00000 -0.02319 -0.02317 -0.16379 D123 2.62211 -0.00001 0.00000 -0.07734 -0.07797 2.54414 D124 -0.48942 0.00004 0.00000 -0.01262 -0.01259 -0.50201 D125 3.08721 0.00000 0.00000 0.00267 0.00227 3.08948 D126 2.54120 0.00002 0.00000 -0.07295 -0.07368 2.46752 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.171514 0.001800 NO RMS Displacement 0.014117 0.001200 NO Predicted change in Energy=-4.278505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970645 0.995312 -0.386823 2 6 0 0.009890 0.037878 -0.471448 3 6 0 0.464460 -1.378127 -0.730046 4 1 0 1.028507 -1.416397 -1.670644 5 1 0 -0.430797 -1.979549 -0.876018 6 6 0 1.310466 -1.966252 0.414378 7 1 0 1.228883 -3.058034 0.366394 8 1 0 0.873475 -1.663690 1.375083 9 6 0 2.793461 -1.589381 0.367030 10 1 0 3.316245 -2.093609 1.188778 11 1 0 3.224065 -1.983777 -0.564671 12 6 0 3.080629 -0.087777 0.438804 13 1 0 2.780223 0.314706 1.415597 14 1 0 4.161949 0.070593 0.347930 15 6 0 2.382394 0.721059 -0.658670 16 1 0 2.863943 1.696621 -0.766991 17 1 0 2.484725 0.220967 -1.628038 18 6 0 0.690716 2.327955 0.156585 19 1 0 1.459694 2.557588 0.902989 20 1 0 0.780356 3.067714 -0.649413 21 6 0 -0.691904 2.382051 0.782338 22 1 0 -0.985949 3.424126 0.937496 23 1 0 -0.686729 1.884066 1.758981 24 6 0 -1.665816 1.661710 -0.142098 25 1 0 -2.681134 1.673817 0.262161 26 1 0 -1.698791 2.173344 -1.115691 27 7 0 -1.264691 0.275431 -0.332593 28 6 0 -2.847123 -1.089131 0.086326 29 8 0 -3.781878 -0.396279 -0.138191 30 8 0 -2.306733 -2.089008 0.422827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359004 0.000000 3 C 2.450967 1.509495 0.000000 4 H 2.732743 2.142560 1.097423 0.000000 5 H 3.324628 2.104256 1.088348 1.754463 0.000000 6 C 3.086788 2.548082 1.539910 2.174662 2.167325 7 H 4.130816 3.431121 2.146768 2.623861 2.336933 8 H 3.191246 2.655332 2.163425 3.059680 2.620753 9 C 3.251399 3.331559 2.583109 2.701315 3.477534 10 H 4.186382 4.269844 3.510908 3.724064 4.279803 11 H 3.739586 3.798250 2.830121 2.523009 3.668103 12 C 2.511330 3.205275 3.142539 3.228964 4.199723 13 H 2.643202 3.363379 3.582210 3.948431 4.563525 14 H 3.402851 4.232263 4.114881 4.013009 5.176336 15 C 1.463609 2.475998 2.844318 2.725036 3.905710 16 H 2.054493 3.314271 3.900379 3.725090 4.937755 17 H 2.105389 2.737888 2.728546 2.191654 3.729354 18 C 1.466148 2.470304 3.817374 4.180076 4.569316 19 H 2.084105 3.215580 4.375745 4.754163 5.227279 20 H 2.097621 3.131325 4.457779 4.605621 5.195489 21 C 2.460498 2.749480 4.214667 4.837886 4.673529 22 H 3.388395 3.800460 5.286399 5.855860 5.726844 23 H 2.853287 2.978003 4.261736 5.059389 4.683614 24 C 2.730366 2.356542 3.758240 4.366986 3.914419 25 H 3.770548 3.233587 4.493728 5.200633 4.439206 26 H 3.007473 2.809778 4.176281 4.542286 4.348767 27 N 2.349020 1.303943 2.425322 3.148240 2.464878 28 C 4.375399 3.121503 3.422946 4.267851 2.749105 29 O 4.958308 3.831065 4.398375 5.150617 3.779005 30 O 4.572720 3.269574 3.084474 3.994853 2.284319 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097934 1.757260 0.000000 9 C 1.530865 2.145891 2.169802 0.000000 10 H 2.153849 2.442030 2.487301 1.096731 0.000000 11 H 2.149583 2.449829 3.064372 1.099561 1.759302 12 C 2.581228 3.500948 2.869085 1.530501 2.154376 13 H 2.892299 3.857831 2.747978 2.173756 2.477650 14 H 3.504869 4.288534 3.857051 2.151427 2.471034 15 C 3.085790 4.082020 3.478507 2.561087 3.493922 16 H 4.150368 5.154098 4.454451 3.476892 4.288992 17 H 3.214696 4.038161 3.894457 2.711637 3.739403 18 C 4.346350 5.416874 4.177483 4.450994 5.244907 19 H 4.552597 5.645921 4.287857 4.389025 5.016183 20 H 5.172376 6.225579 5.147178 5.174387 6.037295 21 C 4.801314 5.784199 4.378331 5.300238 6.021792 22 H 5.882461 6.873867 5.434595 6.304335 7.001244 23 H 4.541111 5.480257 3.894636 5.110194 5.671933 24 C 4.725466 5.560021 4.450631 5.542018 6.379230 25 H 5.404271 6.139178 5.001279 6.374218 7.142875 26 H 5.341628 6.175368 5.248175 6.044576 6.976249 27 N 3.494931 4.221194 3.353819 4.520575 5.376978 28 C 4.261749 4.535289 3.979178 5.669677 6.341252 29 O 5.357436 5.696251 5.056544 6.701778 7.417892 30 O 3.619292 3.666440 3.346851 5.124912 5.674909 11 12 13 14 15 11 H 0.000000 12 C 2.149966 0.000000 13 H 3.066184 1.098345 0.000000 14 H 2.435755 1.096628 1.763143 0.000000 15 C 2.834322 1.531730 2.150808 2.145499 0.000000 16 H 3.703505 2.164479 2.584645 2.360474 1.093318 17 H 2.557004 2.173077 3.059382 2.596179 1.095554 18 C 5.052633 3.409852 3.162961 4.145089 2.471545 19 H 5.088323 3.137014 2.652750 3.714219 2.581278 20 H 5.612170 4.053714 3.980300 4.627375 2.841373 21 C 6.017450 4.522175 4.090305 5.393648 3.779776 22 H 7.016135 5.396222 4.907252 6.172085 4.604352 23 H 5.971087 4.452417 3.821067 5.365578 4.076412 24 C 6.113843 5.091845 4.899805 6.060910 4.188040 25 H 6.995214 6.027630 5.744912 7.028903 5.234023 26 H 6.466822 5.511078 5.470239 6.396251 4.355924 27 N 5.030588 4.428180 4.406704 5.472979 3.688650 28 C 6.171184 6.022059 5.950188 7.109183 5.583874 29 O 7.196199 6.893627 6.780924 7.972370 6.286302 30 O 5.619249 5.747073 5.713191 6.820069 5.572614 16 17 18 19 20 16 H 0.000000 17 H 1.750075 0.000000 18 C 2.444278 3.292833 0.000000 19 H 2.345637 3.593965 1.095982 0.000000 20 H 2.497009 3.459270 1.097685 1.769655 0.000000 21 C 3.938818 4.535545 1.518595 2.162116 2.165086 22 H 4.550959 5.374735 2.150028 2.594851 2.401072 23 H 4.361530 4.929089 2.159181 2.406966 3.058386 24 C 4.572792 4.637968 2.467050 3.415204 2.866701 25 H 5.639818 5.689440 3.436337 4.282309 3.841332 26 H 4.600804 4.645006 2.711518 3.768121 2.676468 27 N 4.387949 3.967274 2.876763 3.762603 3.475548 28 C 6.411305 5.751870 4.919117 5.702120 5.565903 29 O 6.995896 6.470777 5.245230 6.106019 5.751050 30 O 6.517863 5.700886 5.344637 6.000616 6.105047 21 22 23 24 25 21 C 0.000000 22 H 1.093827 0.000000 23 H 1.096287 1.770919 0.000000 24 C 1.523803 2.175742 2.149919 0.000000 25 H 2.174676 2.528500 2.502464 1.092905 0.000000 26 H 2.158679 2.507624 3.061322 1.100337 1.764370 27 N 2.451327 3.406627 2.701190 1.455664 2.077384 28 C 4.144695 4.955597 4.037942 3.002463 2.773508 29 O 4.256105 4.854876 4.287095 2.951788 2.378490 30 O 4.767314 5.692451 4.493889 3.846790 3.784817 26 27 28 29 30 26 H 0.000000 27 N 2.098514 0.000000 28 C 3.661592 2.131106 0.000000 29 O 3.449308 2.612512 1.184997 0.000000 30 O 4.572119 2.692040 1.185330 2.314330 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.968492 0.996837 -0.384913 2 6 0 0.007172 0.040113 -0.471127 3 6 0 0.460427 -1.374657 -0.738636 4 1 0 1.021168 -1.408212 -1.681388 5 1 0 -0.435508 -1.975075 -0.884583 6 6 0 1.310263 -1.968924 0.399762 7 1 0 1.228198 -3.060422 0.346416 8 1 0 0.876722 -1.671220 1.363542 9 6 0 2.793192 -1.592213 0.349174 10 1 0 3.318702 -2.100827 1.166468 11 1 0 3.220420 -1.981899 -0.586056 12 6 0 3.081040 -0.091078 0.427710 13 1 0 2.784169 0.306426 1.407618 14 1 0 4.162082 0.067468 0.333873 15 6 0 2.379203 0.723614 -0.663114 16 1 0 2.860650 1.699593 -0.768072 17 1 0 2.477998 0.228517 -1.635409 18 6 0 0.690849 2.326726 0.166359 19 1 0 1.462500 2.552287 0.911244 20 1 0 0.777882 3.070621 -0.636110 21 6 0 -0.689557 2.377956 0.797218 22 1 0 -0.982758 3.419294 0.958794 23 1 0 -0.681109 1.874923 1.771248 24 6 0 -1.666905 1.662670 -0.127517 25 1 0 -2.680798 1.672959 0.280350 26 1 0 -1.703138 2.179344 -1.098330 27 7 0 -1.266847 0.277288 -0.326584 28 6 0 -2.848196 -1.088997 0.090806 29 8 0 -3.783532 -0.394741 -0.126851 30 8 0 -2.306920 -2.090747 0.420236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0195333 0.5474444 0.3857134 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.8260794060 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.8012241544 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512103138 A.U. after 11 cycles Convg = 0.6957D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009829 0.000059713 0.000018154 2 6 0.000171699 -0.000315982 -0.000016045 3 6 -0.000321525 0.000165616 -0.000063589 4 1 0.000002265 0.000016172 0.000005968 5 1 0.000205735 0.000183959 0.000153327 6 6 0.000006055 0.000002458 -0.000016400 7 1 0.000014463 0.000002605 0.000004134 8 1 -0.000000840 0.000007157 0.000006075 9 6 -0.000021957 0.000054419 -0.000005784 10 1 -0.000006843 0.000003293 -0.000003117 11 1 0.000004742 0.000005418 -0.000001318 12 6 -0.000019951 -0.000029731 0.000001089 13 1 0.000016559 -0.000010073 -0.000004933 14 1 -0.000004740 -0.000001594 0.000008361 15 6 0.000019868 0.000001682 0.000043071 16 1 0.000002384 0.000002154 0.000015408 17 1 -0.000011153 0.000001049 0.000010500 18 6 -0.000004441 -0.000113623 0.000001018 19 1 -0.000003171 -0.000012628 -0.000007811 20 1 -0.000009945 -0.000021534 0.000004453 21 6 0.000131100 -0.000041610 -0.000039294 22 1 0.000040581 0.000002441 -0.000020169 23 1 -0.000004577 -0.000002504 -0.000009546 24 6 -0.000507436 -0.000057291 0.000164560 25 1 0.000601693 0.000086141 -0.000235385 26 1 -0.000055140 -0.000006305 0.000023173 27 7 -0.000370522 -0.000055474 0.000051474 28 6 -0.000441901 -0.000041659 -0.000079972 29 8 0.001588752 -0.001497195 0.000516091 30 8 -0.001011926 0.001612927 -0.000523491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612927 RMS 0.000340064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001524225 RMS 0.000163398 Search for a saddle point. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.00852 0.00003 0.00033 0.00150 0.00221 Eigenvalues --- 0.00367 0.00432 0.00445 0.00513 0.00544 Eigenvalues --- 0.00971 0.01008 0.01640 0.01865 0.02212 Eigenvalues --- 0.02242 0.02699 0.03044 0.03443 0.03460 Eigenvalues --- 0.03878 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04395 0.04492 0.04527 0.04611 0.04912 Eigenvalues --- 0.05073 0.05517 0.05702 0.06172 0.06457 Eigenvalues --- 0.06689 0.07029 0.07634 0.07708 0.07890 Eigenvalues --- 0.08158 0.08645 0.08871 0.09150 0.09356 Eigenvalues --- 0.10668 0.10905 0.11469 0.12824 0.15421 Eigenvalues --- 0.16157 0.16851 0.20297 0.21296 0.22587 Eigenvalues --- 0.23624 0.25781 0.26424 0.26667 0.28042 Eigenvalues --- 0.28705 0.29450 0.29898 0.30859 0.32022 Eigenvalues --- 0.33049 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35297 0.36028 Eigenvalues --- 0.40363 0.48698 0.61874 0.709441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57654 0.28078 -0.26921 0.26657 0.26104 A72 R9 R10 A67 A71 1 0.25321 0.23169 0.17441 -0.17264 -0.15966 RFO step: Lambda0=6.350034041D-07 Lambda=-1.80592056D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01108214 RMS(Int)= 0.00030902 Iteration 2 RMS(Cart)= 0.00022508 RMS(Int)= 0.00013336 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56815 -0.00003 0.00000 0.00066 0.00059 2.56874 R2 2.76582 -0.00004 0.00000 -0.00005 -0.00003 2.76579 R3 2.77062 -0.00013 0.00000 -0.00111 -0.00105 2.76957 R4 2.85253 -0.00032 0.00000 -0.00161 -0.00149 2.85104 R5 2.46410 0.00001 0.00000 0.00016 0.00019 2.46429 R6 2.07383 0.00000 0.00000 -0.00004 -0.00004 2.07379 R7 2.05668 -0.00018 0.00000 -0.00107 -0.00103 2.05565 R8 2.91001 0.00000 0.00000 0.00042 0.00040 2.91041 R9 5.19506 -0.00030 0.00000 -0.00343 -0.00406 5.19100 R10 4.31674 0.00028 0.00000 -0.03789 -0.03755 4.27919 R11 2.07091 0.00000 0.00000 0.00002 0.00002 2.07092 R12 2.07479 0.00001 0.00000 0.00020 0.00020 2.07500 R13 2.89292 0.00001 0.00000 -0.00016 -0.00014 2.89277 R14 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R15 2.07787 0.00000 0.00000 0.00003 0.00003 2.07790 R16 2.89223 -0.00006 0.00000 -0.00055 -0.00048 2.89175 R17 2.07557 -0.00001 0.00000 -0.00006 -0.00006 2.07551 R18 2.07233 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89455 -0.00003 0.00000 -0.00032 -0.00029 2.89426 R20 2.06607 0.00000 0.00000 0.00002 0.00002 2.06609 R21 2.07030 -0.00001 0.00000 -0.00005 -0.00005 2.07025 R22 2.07111 -0.00001 0.00000 -0.00003 -0.00003 2.07107 R23 2.07432 -0.00002 0.00000 0.00002 0.00002 2.07434 R24 2.86973 -0.00004 0.00000 -0.00098 -0.00092 2.86881 R25 2.06703 -0.00001 0.00000 -0.00002 -0.00002 2.06702 R26 2.07168 0.00000 0.00000 0.00002 0.00002 2.07170 R27 2.87957 0.00002 0.00000 -0.00010 -0.00007 2.87950 R28 2.06529 -0.00042 0.00000 -0.00257 -0.00240 2.06289 R29 2.07934 -0.00002 0.00000 -0.00003 -0.00003 2.07931 R30 2.75081 -0.00020 0.00000 0.00023 0.00016 2.75096 R31 5.24117 -0.00023 0.00000 0.00937 0.00910 5.25027 R32 4.49470 0.00042 0.00000 -0.00591 -0.00555 4.48914 R33 4.02721 0.00016 0.00000 0.00632 0.00607 4.03327 R34 4.93693 -0.00056 0.00000 0.00139 0.00150 4.93843 R35 5.08722 -0.00053 0.00000 0.00498 0.00486 5.09208 R36 2.23932 -0.00152 0.00000 -0.00237 -0.00233 2.23699 R37 2.23995 -0.00121 0.00000 -0.00403 -0.00343 2.23652 A1 2.13925 0.00003 0.00000 0.00078 0.00067 2.13992 A2 2.12758 -0.00002 0.00000 0.00029 0.00024 2.12783 A3 2.00791 0.00000 0.00000 -0.00088 -0.00072 2.00718 A4 2.04727 0.00005 0.00000 -0.00097 -0.00083 2.04645 A5 2.16043 0.00000 0.00000 0.00061 0.00071 2.16114 A6 2.07544 -0.00005 0.00000 0.00035 0.00010 2.07555 A7 1.91168 0.00002 0.00000 0.00050 0.00063 1.91232 A8 1.86883 -0.00002 0.00000 0.00025 -0.00004 1.86879 A9 1.97838 -0.00002 0.00000 -0.00017 -0.00024 1.97815 A10 1.86352 0.00001 0.00000 0.00113 0.00109 1.86461 A11 1.91908 -0.00002 0.00000 0.00023 0.00017 1.91925 A12 1.91829 0.00003 0.00000 -0.00187 -0.00155 1.91674 A13 2.09102 0.00017 0.00000 0.01001 0.01002 2.10104 A14 2.24688 0.00009 0.00000 0.03402 0.03379 2.28067 A15 1.88289 -0.00001 0.00000 -0.00004 -0.00004 1.88285 A16 1.90326 0.00000 0.00000 -0.00020 -0.00015 1.90311 A17 1.99896 0.00003 0.00000 0.00099 0.00093 1.99989 A18 1.85795 0.00001 0.00000 -0.00001 -0.00002 1.85793 A19 1.89233 -0.00001 0.00000 -0.00046 -0.00041 1.89193 A20 1.92281 -0.00002 0.00000 -0.00034 -0.00036 1.92245 A21 1.90224 0.00000 0.00000 -0.00014 -0.00012 1.90212 A22 1.89365 0.00002 0.00000 0.00007 0.00007 1.89372 A23 2.00628 -0.00001 0.00000 -0.00016 -0.00018 2.00610 A24 1.85804 0.00000 0.00000 0.00002 0.00002 1.85805 A25 1.90339 -0.00001 0.00000 0.00034 0.00033 1.90372 A26 1.89460 0.00000 0.00000 -0.00013 -0.00010 1.89449 A27 1.92828 -0.00002 0.00000 0.00025 0.00022 1.92849 A28 1.89950 0.00002 0.00000 0.00029 0.00027 1.89977 A29 1.98117 -0.00001 0.00000 -0.00096 -0.00088 1.98029 A30 1.86551 -0.00001 0.00000 -0.00009 -0.00008 1.86543 A31 1.89549 0.00002 0.00000 0.00036 0.00032 1.89582 A32 1.89004 0.00000 0.00000 0.00020 0.00018 1.89022 A33 1.98839 -0.00004 0.00000 0.00023 0.00021 1.98860 A34 1.85047 0.00003 0.00000 -0.00017 -0.00016 1.85031 A35 1.91769 -0.00001 0.00000 0.00005 0.00005 1.91774 A36 1.91919 -0.00001 0.00000 -0.00003 -0.00002 1.91917 A37 1.92874 0.00003 0.00000 -0.00010 -0.00010 1.92863 A38 1.85303 0.00000 0.00000 0.00001 0.00001 1.85304 A39 1.88483 -0.00001 0.00000 0.00030 0.00031 1.88514 A40 1.90162 0.00000 0.00000 0.00042 0.00044 1.90206 A41 1.93792 0.00001 0.00000 -0.00050 -0.00055 1.93738 A42 1.87713 0.00001 0.00000 -0.00002 -0.00003 1.87710 A43 1.92913 -0.00001 0.00000 -0.00010 -0.00011 1.92903 A44 1.93147 0.00001 0.00000 -0.00007 -0.00004 1.93143 A45 1.91467 -0.00002 0.00000 -0.00018 -0.00014 1.91453 A46 1.92475 -0.00002 0.00000 -0.00005 -0.00013 1.92462 A47 1.89134 0.00003 0.00000 0.00058 0.00065 1.89199 A48 1.88352 0.00001 0.00000 -0.00002 -0.00001 1.88351 A49 1.94400 0.00001 0.00000 -0.00010 -0.00013 1.94387 A50 1.90576 -0.00001 0.00000 -0.00024 -0.00025 1.90551 A51 1.94349 0.00007 0.00000 -0.00134 -0.00132 1.94216 A52 1.91360 0.00001 0.00000 0.00048 0.00049 1.91409 A53 1.93207 -0.00004 0.00000 0.00092 0.00090 1.93297 A54 1.86951 0.00000 0.00000 -0.00053 -0.00047 1.86905 A55 1.89121 -0.00002 0.00000 0.00029 0.00021 1.89142 A56 1.91270 -0.00001 0.00000 0.00015 0.00015 1.91285 A57 1.59191 0.00016 0.00000 -0.00071 -0.00088 1.59103 A58 1.93696 -0.00008 0.00000 -0.00206 -0.00219 1.93477 A59 2.04518 0.00005 0.00000 -0.00071 -0.00072 2.04446 A60 2.25248 0.00000 0.00000 0.00590 0.00573 2.25821 A61 2.69726 -0.00029 0.00000 0.00596 0.00576 2.70302 A62 1.82166 0.00021 0.00000 0.00694 0.00663 1.82829 A63 1.95999 -0.00004 0.00000 0.00032 0.00018 1.96018 A64 1.54040 0.00024 0.00000 -0.00483 -0.00475 1.53565 A65 2.33651 -0.00023 0.00000 0.00692 0.00665 2.34316 A66 0.90248 -0.00051 0.00000 -0.00197 -0.00183 0.90065 A67 1.86738 -0.00019 0.00000 -0.00186 -0.00200 1.86537 A68 1.03087 -0.00009 0.00000 -0.00010 -0.00021 1.03066 A69 2.52593 0.00000 0.00000 0.02261 0.02226 2.54818 A70 0.83680 -0.00010 0.00000 -0.00206 -0.00202 0.83478 A71 2.48988 -0.00006 0.00000 0.00958 0.00932 2.49920 A72 2.70600 -0.00017 0.00000 0.00052 0.00050 2.70650 A73 0.85376 -0.00009 0.00000 -0.00003 -0.00009 0.85367 A74 1.02451 -0.00007 0.00000 0.00242 0.00215 1.02666 D1 0.10206 0.00001 0.00000 0.00094 0.00098 0.10305 D2 -3.04881 -0.00003 0.00000 -0.00027 -0.00028 -3.04909 D3 -2.89328 0.00003 0.00000 -0.00064 -0.00062 -2.89389 D4 0.23904 0.00000 0.00000 -0.00185 -0.00188 0.23715 D5 -1.27647 0.00000 0.00000 -0.00141 -0.00139 -1.27786 D6 2.89373 0.00001 0.00000 -0.00139 -0.00139 2.89234 D7 0.89835 0.00000 0.00000 -0.00134 -0.00134 0.89702 D8 1.72814 -0.00003 0.00000 0.00015 0.00017 1.72831 D9 -0.38485 -0.00002 0.00000 0.00017 0.00017 -0.38468 D10 -2.38023 -0.00003 0.00000 0.00022 0.00023 -2.38000 D11 2.27507 -0.00001 0.00000 0.00293 0.00293 2.27800 D12 -1.97414 0.00000 0.00000 0.00329 0.00331 -1.97083 D13 0.15745 0.00001 0.00000 0.00316 0.00320 0.16065 D14 -0.73054 0.00002 0.00000 0.00133 0.00134 -0.72920 D15 1.30343 0.00002 0.00000 0.00170 0.00172 1.30515 D16 -2.84817 0.00003 0.00000 0.00157 0.00161 -2.84655 D17 -1.01938 0.00000 0.00000 -0.00191 -0.00186 -1.02123 D18 -3.03385 -0.00001 0.00000 -0.00363 -0.00344 -3.03729 D19 1.13091 -0.00003 0.00000 -0.00135 -0.00133 1.12958 D20 2.13103 0.00003 0.00000 -0.00076 -0.00066 2.13037 D21 0.11655 0.00002 0.00000 -0.00248 -0.00224 0.11431 D22 -2.00187 0.00000 0.00000 -0.00020 -0.00013 -2.00200 D23 0.05444 0.00000 0.00000 -0.00145 -0.00149 0.05295 D24 -2.82557 -0.00002 0.00000 -0.02914 -0.02913 -2.85470 D25 -3.04494 0.00016 0.00000 -0.02741 -0.02741 -3.07235 D26 -2.72700 -0.00001 0.00000 -0.03123 -0.03115 -2.75815 D27 -3.09657 -0.00004 0.00000 -0.00269 -0.00278 -3.09935 D28 0.30660 -0.00006 0.00000 -0.03037 -0.03042 0.27618 D29 0.08723 0.00013 0.00000 -0.02865 -0.02870 0.05853 D30 0.40517 -0.00005 0.00000 -0.03246 -0.03244 0.37273 D31 -0.36622 -0.00006 0.00000 0.02217 0.02195 -0.34427 D32 -0.86526 0.00017 0.00000 0.02791 0.02840 -0.83686 D33 -2.41260 -0.00008 0.00000 0.02090 0.02069 -2.39192 D34 -2.91164 0.00015 0.00000 0.02664 0.02714 -2.88451 D35 1.78969 -0.00008 0.00000 0.02099 0.02070 1.81038 D36 1.29065 0.00015 0.00000 0.02673 0.02715 1.31780 D37 2.72197 0.00001 0.00000 -0.00050 -0.00057 2.72141 D38 0.71083 0.00001 0.00000 -0.00037 -0.00044 0.71040 D39 -1.45259 0.00002 0.00000 -0.00048 -0.00051 -1.45311 D40 -1.41500 0.00000 0.00000 0.00020 0.00022 -1.41478 D41 2.85704 0.00000 0.00000 0.00034 0.00035 2.85739 D42 0.69362 0.00001 0.00000 0.00022 0.00027 0.69389 D43 0.63155 0.00002 0.00000 0.00061 0.00073 0.63228 D44 -1.37959 0.00002 0.00000 0.00074 0.00085 -1.37873 D45 2.74017 0.00003 0.00000 0.00063 0.00078 2.74095 D46 0.43226 0.00001 0.00000 -0.04105 -0.04069 0.39157 D47 0.40950 0.00003 0.00000 -0.02912 -0.02885 0.38064 D48 1.46158 0.00010 0.00000 -0.06679 -0.06736 1.39422 D49 0.84768 -0.00013 0.00000 -0.03182 -0.03216 0.81552 D50 -3.09294 0.00000 0.00000 0.00091 0.00092 -3.09202 D51 -1.07646 0.00001 0.00000 0.00090 0.00092 -1.07555 D52 1.04787 0.00002 0.00000 0.00068 0.00071 1.04859 D53 -0.98954 0.00000 0.00000 0.00118 0.00118 -0.98836 D54 1.02694 0.00001 0.00000 0.00117 0.00117 1.02811 D55 -3.13191 0.00002 0.00000 0.00094 0.00097 -3.13094 D56 1.03728 0.00000 0.00000 0.00071 0.00072 1.03800 D57 3.05375 0.00000 0.00000 0.00070 0.00072 3.05447 D58 -1.10509 0.00001 0.00000 0.00047 0.00052 -1.10458 D59 1.14624 -0.00002 0.00000 0.00028 0.00029 1.14653 D60 -3.09377 -0.00002 0.00000 0.00049 0.00048 -3.09329 D61 -0.98776 -0.00002 0.00000 0.00032 0.00033 -0.98743 D62 -0.99551 0.00000 0.00000 0.00031 0.00032 -0.99519 D63 1.04767 0.00000 0.00000 0.00051 0.00051 1.04818 D64 -3.12951 0.00000 0.00000 0.00034 0.00036 -3.12915 D65 -3.01312 0.00000 0.00000 0.00017 0.00018 -3.01294 D66 -0.96994 0.00000 0.00000 0.00037 0.00037 -0.96957 D67 1.13607 0.00000 0.00000 0.00020 0.00022 1.13629 D68 1.39059 -0.00004 0.00000 -0.00015 -0.00017 1.39042 D69 -2.81835 -0.00003 0.00000 -0.00024 -0.00025 -2.81860 D70 -0.77830 -0.00002 0.00000 -0.00031 -0.00031 -0.77862 D71 -0.76148 -0.00002 0.00000 -0.00008 -0.00009 -0.76157 D72 1.31277 -0.00001 0.00000 -0.00016 -0.00017 1.31260 D73 -2.93037 0.00000 0.00000 -0.00023 -0.00023 -2.93060 D74 -2.78127 -0.00002 0.00000 -0.00026 -0.00026 -2.78153 D75 -0.70702 -0.00001 0.00000 -0.00035 -0.00034 -0.70736 D76 1.33303 0.00000 0.00000 -0.00042 -0.00041 1.33262 D77 -2.88001 -0.00002 0.00000 -0.00165 -0.00168 -2.88169 D78 1.33091 -0.00001 0.00000 -0.00148 -0.00150 1.32942 D79 -0.75421 -0.00001 0.00000 -0.00151 -0.00152 -0.75573 D80 1.31175 0.00000 0.00000 -0.00164 -0.00164 1.31011 D81 -0.76051 0.00000 0.00000 -0.00147 -0.00146 -0.76197 D82 -2.84563 0.00001 0.00000 -0.00150 -0.00148 -2.84711 D83 -0.76588 -0.00001 0.00000 -0.00150 -0.00151 -0.76740 D84 -2.83814 0.00000 0.00000 -0.00133 -0.00133 -2.83948 D85 1.35992 0.00000 0.00000 -0.00136 -0.00135 1.35857 D86 -3.13899 -0.00004 0.00000 -0.00080 -0.00095 -3.13995 D87 -1.07318 0.00001 0.00000 -0.00199 -0.00203 -1.07522 D88 1.03911 -0.00003 0.00000 -0.00089 -0.00095 1.03816 D89 -1.03128 -0.00004 0.00000 -0.00071 -0.00079 -1.03207 D90 1.03453 0.00001 0.00000 -0.00189 -0.00187 1.03266 D91 -3.13637 -0.00003 0.00000 -0.00080 -0.00078 -3.13715 D92 1.04718 -0.00003 0.00000 -0.00095 -0.00104 1.04614 D93 3.11299 0.00002 0.00000 -0.00213 -0.00212 3.11087 D94 -1.05791 -0.00002 0.00000 -0.00104 -0.00103 -1.05894 D95 -2.18938 0.00001 0.00000 -0.02033 -0.02025 -2.20963 D96 -2.46669 0.00021 0.00000 -0.01906 -0.01897 -2.48566 D97 2.00170 -0.00005 0.00000 -0.01980 -0.01980 1.98191 D98 1.72439 0.00015 0.00000 -0.01854 -0.01851 1.70587 D99 -0.06044 -0.00002 0.00000 -0.01985 -0.01983 -0.08027 D100 -0.33776 0.00018 0.00000 -0.01858 -0.01855 -0.35630 D101 -0.70185 0.00004 0.00000 0.00307 0.00316 -0.69868 D102 2.22096 0.00006 0.00000 0.02709 0.02706 2.24802 D103 2.42160 -0.00004 0.00000 0.01445 0.01439 2.43599 D104 1.94642 0.00020 0.00000 0.04296 0.04298 1.98941 D105 -2.83775 0.00000 0.00000 0.00396 0.00410 -2.83366 D106 0.08505 0.00002 0.00000 0.02799 0.02799 0.11304 D107 0.28569 -0.00009 0.00000 0.01535 0.01532 0.30102 D108 -0.18948 0.00016 0.00000 0.04386 0.04392 -0.14557 D109 1.41098 0.00001 0.00000 0.00435 0.00445 1.41543 D110 -1.94940 0.00004 0.00000 0.02838 0.02835 -1.92105 D111 -1.74877 -0.00007 0.00000 0.01573 0.01568 -1.73308 D112 -2.22394 0.00018 0.00000 0.04424 0.04427 -2.17967 D113 0.02647 0.00003 0.00000 0.03106 0.03098 0.05745 D114 0.05277 0.00002 0.00000 0.01733 0.01732 0.07009 D115 0.96629 0.00008 0.00000 -0.00519 -0.00545 0.96084 D116 0.23464 -0.00009 0.00000 0.01258 0.01254 0.24718 D117 -0.32340 0.00004 0.00000 0.02770 0.02764 -0.29576 D118 2.84751 0.00003 0.00000 0.01241 0.01243 2.85994 D119 3.06947 0.00001 0.00000 0.00128 0.00123 3.07070 D120 -0.04280 -0.00001 0.00000 -0.01401 -0.01398 -0.05678 D121 2.94024 -0.00006 0.00000 0.01445 0.01444 2.95468 D122 -0.16379 0.00008 0.00000 -0.00863 -0.00862 -0.17241 D123 2.54414 0.00002 0.00000 0.01939 0.01930 2.56344 D124 -0.50201 0.00012 0.00000 0.03331 0.03336 -0.46865 D125 3.08948 -0.00002 0.00000 -0.00148 -0.00155 3.08793 D126 2.46752 0.00004 0.00000 0.03723 0.03717 2.50469 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.109371 0.001800 NO RMS Displacement 0.011091 0.001200 NO Predicted change in Energy=-9.001018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970265 0.993594 -0.385803 2 6 0 0.008965 0.035800 -0.465020 3 6 0 0.463630 -1.379861 -0.720706 4 1 0 1.023663 -1.421411 -1.663535 5 1 0 -0.431252 -1.982664 -0.859017 6 6 0 1.314733 -1.963280 0.422633 7 1 0 1.233620 -3.055288 0.379001 8 1 0 0.881186 -1.657410 1.383974 9 6 0 2.797435 -1.586383 0.369131 10 1 0 3.323024 -2.088442 1.190402 11 1 0 3.224913 -1.983154 -0.563017 12 6 0 3.084332 -0.084744 0.435680 13 1 0 2.787499 0.320550 1.412367 14 1 0 4.165194 0.074023 0.340186 15 6 0 2.381254 0.719632 -0.661766 16 1 0 2.861410 1.695321 -0.775122 17 1 0 2.480605 0.216372 -1.629774 18 6 0 0.692234 2.327654 0.153587 19 1 0 1.464677 2.561065 0.895201 20 1 0 0.776738 3.064622 -0.655528 21 6 0 -0.686750 2.382298 0.786096 22 1 0 -0.980495 3.424579 0.940370 23 1 0 -0.676083 1.886631 1.763884 24 6 0 -1.665615 1.659312 -0.130954 25 1 0 -2.676790 1.671961 0.280179 26 1 0 -1.706246 2.169352 -1.105080 27 7 0 -1.265375 0.272777 -0.322073 28 6 0 -2.862247 -1.091271 0.058294 29 8 0 -3.788815 -0.383486 -0.146180 30 8 0 -2.332531 -2.104222 0.364950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359317 0.000000 3 C 2.449924 1.508705 0.000000 4 H 2.732709 2.142315 1.097401 0.000000 5 H 3.323597 2.103146 1.087803 1.754718 0.000000 6 C 3.084693 2.547406 1.540123 2.174958 2.165980 7 H 4.128889 3.430302 2.146927 2.624040 2.335596 8 H 3.188709 2.654526 2.163576 3.059951 2.619025 9 C 3.250347 3.332094 2.583997 2.702816 3.477040 10 H 4.185552 4.270341 3.511489 3.725177 4.278540 11 H 3.738432 3.798434 2.830815 2.524321 3.668128 12 C 2.511359 3.206816 3.143666 3.231058 4.199723 13 H 2.643623 3.365400 3.583541 3.950534 4.563370 14 H 3.402976 4.233681 4.115926 4.015026 5.176425 15 C 1.463591 2.476709 2.844051 2.725923 3.905317 16 H 2.054365 3.314606 3.899879 3.725668 4.937230 17 H 2.105389 2.738295 2.728104 2.192293 3.729442 18 C 1.465591 2.470248 3.816060 4.179385 4.567979 19 H 2.083838 3.216561 4.375403 4.754128 5.226596 20 H 2.097465 3.130420 4.455975 4.604513 5.193818 21 C 2.459176 2.748702 4.212798 4.836776 4.671678 22 H 3.387313 3.799734 5.284630 5.854963 5.725185 23 H 2.851163 2.977058 4.259355 5.057615 4.680918 24 C 2.730566 2.356186 3.757402 4.367136 3.913786 25 H 3.768916 3.231969 4.491952 5.200031 4.438073 26 H 3.010561 2.811346 4.177681 4.545091 4.350332 27 N 2.349836 1.304046 2.424785 3.147934 2.463957 28 C 4.385434 3.128579 3.428058 4.263096 2.746958 29 O 4.960102 3.834136 4.405239 5.151660 3.786652 30 O 4.590050 3.278894 3.085752 3.980581 2.264450 6 7 8 9 10 6 C 0.000000 7 H 1.095886 0.000000 8 H 1.098041 1.757340 0.000000 9 C 1.530790 2.145530 2.169553 0.000000 10 H 2.153687 2.441060 2.487133 1.096719 0.000000 11 H 2.149579 2.449922 3.064301 1.099575 1.759316 12 C 2.580803 3.500354 2.868168 1.530248 2.154387 13 H 2.892143 3.857288 2.747210 2.173668 2.477760 14 H 3.504644 4.288149 3.856431 2.151407 2.471512 15 C 3.084056 4.080475 3.476432 2.560012 3.493242 16 H 4.148757 5.152668 4.452391 3.476059 4.288733 17 H 3.212868 4.036572 3.892541 2.710338 3.738347 18 C 4.344192 5.414792 4.174960 4.449496 5.243848 19 H 4.551428 5.644756 4.286594 4.387974 5.015826 20 H 5.170268 6.223527 5.144712 5.173489 6.036978 21 C 4.798133 5.781080 4.374371 5.297531 6.019075 22 H 5.879213 6.870671 5.430401 6.301493 6.998300 23 H 4.536972 5.476078 3.889684 5.106122 5.667710 24 C 4.723569 5.558154 4.447679 5.541068 6.377944 25 H 5.400697 6.135793 4.996226 6.371174 7.139111 26 H 5.342178 6.175934 5.247313 6.046650 6.977937 27 N 3.494495 4.220486 3.353199 4.521136 5.377392 28 C 4.282558 4.553717 4.011388 5.689794 6.366600 29 O 5.372662 5.713072 5.076728 6.714998 7.434486 30 O 3.650442 3.690821 3.400887 5.156038 5.715499 11 12 13 14 15 11 H 0.000000 12 C 2.149679 0.000000 13 H 3.066028 1.098313 0.000000 14 H 2.435545 1.096626 1.763063 0.000000 15 C 2.833119 1.531577 2.150891 2.145498 0.000000 16 H 3.702472 2.164340 2.584679 2.360588 1.093329 17 H 2.555363 2.172846 3.059357 2.595930 1.095528 18 C 5.050846 3.409013 3.162772 4.144288 2.470490 19 H 5.086723 3.136040 2.652777 3.712979 2.579755 20 H 5.610896 4.053915 3.981116 4.627825 2.841388 21 C 6.014847 4.519972 4.088206 5.391505 3.778017 22 H 7.013502 5.393782 4.904647 6.169649 4.602710 23 H 5.967200 4.448726 3.817404 5.361942 4.073447 24 C 6.113224 5.091640 4.899424 6.060813 4.188306 25 H 6.992921 6.025008 5.741657 7.026362 5.232399 26 H 6.469425 5.514030 5.472600 6.399453 4.359572 27 N 5.030902 4.429669 4.408669 5.474411 3.689577 28 C 6.183446 6.042956 5.978828 7.128976 5.593939 29 O 7.205906 6.904199 6.795046 7.981988 6.289074 30 O 5.635687 5.781496 5.761190 6.853160 5.589997 16 17 18 19 20 16 H 0.000000 17 H 1.750066 0.000000 18 C 2.442880 3.291831 0.000000 19 H 2.343150 3.592380 1.095965 0.000000 20 H 2.497027 3.459023 1.097693 1.769630 0.000000 21 C 3.936848 4.534291 1.518108 2.161597 2.164635 22 H 4.549008 5.373774 2.149488 2.593562 2.400902 23 H 4.358555 4.926597 2.158668 2.406725 3.058089 24 C 4.572767 4.638930 2.467204 3.415389 2.866210 25 H 5.637895 5.689058 3.434572 4.280246 3.839519 26 H 4.604026 4.649640 2.713302 3.769524 2.677464 27 N 4.388535 3.968076 2.877674 3.764466 3.475028 28 C 6.420274 5.753744 4.932795 5.723831 5.569847 29 O 6.995891 6.470433 5.245946 6.111795 5.743968 30 O 6.535542 5.703539 5.369861 6.038614 6.117669 21 22 23 24 25 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.096298 1.770912 0.000000 24 C 1.523767 2.175613 2.149711 0.000000 25 H 2.172738 2.526843 2.500059 1.091634 0.000000 26 H 2.158996 2.507224 3.061392 1.100324 1.763035 27 N 2.452127 3.407165 2.702408 1.455747 2.076660 28 C 4.162711 4.971111 4.068937 3.005570 2.778323 29 O 4.259285 4.854752 4.300102 2.946394 2.375552 30 O 4.797377 5.720730 4.541777 3.854204 3.792791 26 27 28 29 30 26 H 0.000000 27 N 2.098681 0.000000 28 C 3.649854 2.134316 0.000000 29 O 3.431263 2.613306 1.183764 0.000000 30 O 4.562527 2.694614 1.183515 2.311482 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.971993 0.990674 -0.388715 2 6 0 0.006962 0.036119 -0.461405 3 6 0 0.455086 -1.380995 -0.720564 4 1 0 1.008368 -1.424197 -1.667297 5 1 0 -0.442754 -1.980769 -0.852737 6 6 0 1.312210 -1.967525 0.416670 7 1 0 1.227139 -3.059245 0.373376 8 1 0 0.886426 -1.660431 1.381084 9 6 0 2.795755 -1.595578 0.352873 10 1 0 3.325394 -2.099584 1.170341 11 1 0 3.215371 -1.993558 -0.582327 12 6 0 3.088134 -0.094922 0.417729 13 1 0 2.799500 0.311134 1.396555 14 1 0 4.168827 0.060250 0.314708 15 6 0 2.380092 0.712057 -0.674601 16 1 0 2.862705 1.686161 -0.791109 17 1 0 2.470983 0.208695 -1.643387 18 6 0 0.702209 2.325530 0.152888 19 1 0 1.480598 2.556182 0.889128 20 1 0 0.783516 3.062400 -0.656644 21 6 0 -0.672126 2.384639 0.795042 22 1 0 -0.961295 3.427861 0.951586 23 1 0 -0.656277 1.888710 1.772626 24 6 0 -1.659797 1.665147 -0.115289 25 1 0 -2.668023 1.681082 0.302911 26 1 0 -1.705535 2.175547 -1.088999 27 7 0 -1.265547 0.277325 -0.309496 28 6 0 -2.864275 -1.081462 0.081749 29 8 0 -3.789877 -0.370535 -0.116089 30 8 0 -2.335820 -2.096252 0.384477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0208339 0.5453658 0.3843127 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.4615523843 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.4367269022 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01363 SCF Done: E(RwB97XD) = -650.512106179 A.U. after 11 cycles Convg = 0.7631D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003113 -0.000027688 -0.000010763 2 6 0.000090146 -0.000003532 0.000030171 3 6 0.000055278 -0.000107143 -0.000029718 4 1 -0.000007692 -0.000036790 0.000002565 5 1 0.000039708 0.000029240 -0.000021852 6 6 0.000012349 -0.000010597 -0.000024833 7 1 -0.000006663 0.000000007 0.000006410 8 1 -0.000027560 0.000005535 -0.000001017 9 6 -0.000000249 -0.000014278 0.000017530 10 1 -0.000004394 -0.000006106 0.000001642 11 1 0.000001676 -0.000003570 -0.000000047 12 6 -0.000004408 0.000002482 0.000004842 13 1 0.000001758 -0.000006406 -0.000005670 14 1 -0.000000247 0.000000022 0.000001079 15 6 0.000006681 -0.000001633 -0.000014342 16 1 -0.000001492 -0.000001339 -0.000001452 17 1 0.000011994 0.000002788 0.000003267 18 6 0.000022916 0.000004204 -0.000006469 19 1 0.000003335 -0.000003244 0.000005460 20 1 0.000000684 0.000010070 0.000001511 21 6 -0.000034562 -0.000002886 0.000008670 22 1 -0.000009988 -0.000001994 0.000000025 23 1 0.000009885 0.000001776 0.000003815 24 6 0.000070239 -0.000014513 -0.000050397 25 1 -0.000167645 0.000052744 0.000057251 26 1 -0.000002990 0.000009281 0.000001066 27 7 0.000044281 0.000172756 -0.000046371 28 6 -0.000804284 0.000969158 -0.000250485 29 8 0.000105905 -0.000039852 -0.000017859 30 8 0.000592228 -0.000978495 0.000335974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978495 RMS 0.000188379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000799071 RMS 0.000066708 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.00855 -0.00023 0.00052 0.00150 0.00221 Eigenvalues --- 0.00367 0.00432 0.00445 0.00513 0.00544 Eigenvalues --- 0.00971 0.01008 0.01640 0.01866 0.02212 Eigenvalues --- 0.02242 0.02700 0.03044 0.03443 0.03460 Eigenvalues --- 0.03878 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04395 0.04492 0.04528 0.04611 0.04912 Eigenvalues --- 0.05073 0.05517 0.05702 0.06172 0.06457 Eigenvalues --- 0.06689 0.07030 0.07634 0.07708 0.07894 Eigenvalues --- 0.08161 0.08715 0.08874 0.09150 0.09360 Eigenvalues --- 0.10669 0.10905 0.11467 0.12811 0.15421 Eigenvalues --- 0.16157 0.16848 0.20297 0.21295 0.22587 Eigenvalues --- 0.23625 0.25782 0.26424 0.26667 0.28042 Eigenvalues --- 0.28705 0.29448 0.29894 0.30856 0.32021 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35297 0.36028 Eigenvalues --- 0.40363 0.48700 0.61936 0.709581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57537 0.28057 -0.27684 0.26768 0.26146 A72 R9 A67 R10 A71 1 0.25163 0.22953 -0.17166 0.17103 -0.16192 RFO step: Lambda0=3.814931550D-07 Lambda=-2.32755708D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.01505862 RMS(Int)= 0.00068922 Iteration 2 RMS(Cart)= 0.00045731 RMS(Int)= 0.00034234 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00034234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56874 -0.00002 0.00000 0.00007 0.00000 2.56874 R2 2.76579 0.00002 0.00000 0.00003 0.00004 2.76583 R3 2.76957 0.00004 0.00000 0.00014 0.00034 2.76991 R4 2.85104 0.00006 0.00000 0.00118 0.00152 2.85256 R5 2.46429 0.00009 0.00000 -0.00059 -0.00084 2.46345 R6 2.07379 0.00000 0.00000 -0.00007 -0.00007 2.07371 R7 2.05565 -0.00002 0.00000 0.00048 0.00092 2.05658 R8 2.91041 -0.00002 0.00000 -0.00003 -0.00007 2.91034 R9 5.19100 0.00028 0.00000 -0.02278 -0.02371 5.16729 R10 4.27919 -0.00014 0.00000 0.01163 0.01278 4.29197 R11 2.07092 0.00000 0.00000 0.00001 0.00001 2.07093 R12 2.07500 0.00001 0.00000 0.00012 0.00012 2.07512 R13 2.89277 0.00000 0.00000 -0.00006 -0.00002 2.89276 R14 2.07250 0.00000 0.00000 -0.00001 -0.00001 2.07249 R15 2.07790 0.00000 0.00000 0.00006 0.00006 2.07796 R16 2.89175 0.00002 0.00000 0.00012 0.00025 2.89200 R17 2.07551 -0.00001 0.00000 -0.00010 -0.00010 2.07541 R18 2.07232 0.00000 0.00000 0.00001 0.00001 2.07233 R19 2.89426 0.00001 0.00000 0.00002 0.00008 2.89434 R20 2.06609 0.00000 0.00000 -0.00001 -0.00001 2.06608 R21 2.07025 0.00000 0.00000 0.00002 0.00002 2.07027 R22 2.07107 0.00000 0.00000 -0.00004 -0.00004 2.07103 R23 2.07434 0.00000 0.00000 0.00003 0.00003 2.07436 R24 2.86881 0.00005 0.00000 0.00041 0.00057 2.86938 R25 2.06702 0.00000 0.00000 -0.00001 -0.00001 2.06700 R26 2.07170 0.00001 0.00000 0.00003 0.00003 2.07173 R27 2.87950 0.00001 0.00000 -0.00021 -0.00027 2.87923 R28 2.06289 0.00014 0.00000 0.00136 0.00177 2.06466 R29 2.07931 0.00000 0.00000 -0.00007 -0.00007 2.07924 R30 2.75096 0.00007 0.00000 0.00018 0.00025 2.75122 R31 5.25027 -0.00005 0.00000 0.00311 0.00183 5.25210 R32 4.48914 -0.00001 0.00000 0.05322 0.05433 4.54348 R33 4.03327 -0.00002 0.00000 -0.00433 -0.00519 4.02809 R34 4.93843 0.00002 0.00000 -0.00207 -0.00242 4.93601 R35 5.09208 0.00026 0.00000 -0.00410 -0.00424 5.08784 R36 2.23699 -0.00013 0.00000 0.00111 0.00233 2.23932 R37 2.23652 0.00080 0.00000 0.00219 0.00267 2.23919 A1 2.13992 0.00000 0.00000 0.00011 -0.00010 2.13982 A2 2.12783 -0.00002 0.00000 -0.00055 -0.00060 2.12723 A3 2.00718 0.00002 0.00000 0.00086 0.00110 2.00829 A4 2.04645 0.00001 0.00000 0.00068 0.00099 2.04743 A5 2.16114 -0.00001 0.00000 0.00007 0.00019 2.16133 A6 2.07555 0.00000 0.00000 -0.00076 -0.00119 2.07436 A7 1.91232 0.00000 0.00000 0.00099 0.00103 1.91335 A8 1.86879 0.00002 0.00000 -0.00012 -0.00025 1.86854 A9 1.97815 0.00000 0.00000 -0.00015 -0.00026 1.97789 A10 1.86461 0.00000 0.00000 0.00007 -0.00008 1.86453 A11 1.91925 0.00001 0.00000 0.00033 0.00031 1.91956 A12 1.91674 -0.00003 0.00000 -0.00113 -0.00076 1.91598 A13 2.10104 -0.00003 0.00000 0.01104 0.01066 2.11170 A14 2.28067 0.00000 0.00000 0.00888 0.00876 2.28943 A15 1.88285 0.00000 0.00000 -0.00025 -0.00025 1.88260 A16 1.90311 -0.00002 0.00000 -0.00046 -0.00040 1.90271 A17 1.99989 0.00001 0.00000 0.00077 0.00067 2.00056 A18 1.85793 0.00000 0.00000 -0.00014 -0.00015 1.85778 A19 1.89193 0.00000 0.00000 -0.00003 0.00005 1.89198 A20 1.92245 0.00001 0.00000 0.00004 0.00002 1.92246 A21 1.90212 0.00000 0.00000 -0.00021 -0.00021 1.90192 A22 1.89372 0.00000 0.00000 0.00008 0.00007 1.89379 A23 2.00610 -0.00001 0.00000 0.00001 0.00003 2.00613 A24 1.85805 0.00000 0.00000 -0.00004 -0.00003 1.85802 A25 1.90372 0.00000 0.00000 0.00021 0.00017 1.90389 A26 1.89449 0.00000 0.00000 -0.00006 -0.00004 1.89446 A27 1.92849 0.00000 0.00000 0.00004 0.00000 1.92849 A28 1.89977 0.00000 0.00000 0.00001 -0.00003 1.89974 A29 1.98029 0.00001 0.00000 -0.00009 0.00005 1.98035 A30 1.86543 0.00000 0.00000 0.00003 0.00005 1.86548 A31 1.89582 0.00000 0.00000 0.00011 0.00006 1.89588 A32 1.89022 0.00000 0.00000 -0.00010 -0.00014 1.89008 A33 1.98860 0.00000 0.00000 0.00005 0.00000 1.98861 A34 1.85031 -0.00001 0.00000 -0.00006 -0.00004 1.85027 A35 1.91774 0.00001 0.00000 0.00019 0.00021 1.91794 A36 1.91917 0.00001 0.00000 0.00009 0.00012 1.91930 A37 1.92863 -0.00001 0.00000 -0.00022 -0.00022 1.92841 A38 1.85304 0.00000 0.00000 -0.00006 -0.00006 1.85298 A39 1.88514 -0.00001 0.00000 0.00010 0.00012 1.88526 A40 1.90206 0.00001 0.00000 0.00062 0.00060 1.90267 A41 1.93738 0.00002 0.00000 -0.00002 -0.00002 1.93735 A42 1.87710 0.00000 0.00000 0.00005 0.00005 1.87715 A43 1.92903 0.00000 0.00000 -0.00074 -0.00078 1.92824 A44 1.93143 -0.00002 0.00000 0.00001 0.00005 1.93149 A45 1.91453 0.00001 0.00000 0.00021 0.00031 1.91484 A46 1.92462 -0.00002 0.00000 -0.00080 -0.00081 1.92381 A47 1.89199 0.00002 0.00000 0.00091 0.00076 1.89275 A48 1.88351 0.00000 0.00000 -0.00012 -0.00014 1.88337 A49 1.94387 -0.00002 0.00000 -0.00027 -0.00020 1.94367 A50 1.90551 0.00001 0.00000 0.00004 0.00006 1.90557 A51 1.94216 0.00000 0.00000 -0.00114 -0.00106 1.94110 A52 1.91409 0.00002 0.00000 0.00068 0.00061 1.91471 A53 1.93297 -0.00005 0.00000 -0.00019 -0.00004 1.93293 A54 1.86905 -0.00002 0.00000 -0.00068 -0.00039 1.86866 A55 1.89142 0.00005 0.00000 0.00072 0.00034 1.89176 A56 1.91285 0.00001 0.00000 0.00060 0.00054 1.91339 A57 1.59103 -0.00005 0.00000 -0.00419 -0.00431 1.58671 A58 1.93477 -0.00007 0.00000 -0.02507 -0.02612 1.90865 A59 2.04446 0.00003 0.00000 0.00244 0.00235 2.04681 A60 2.25821 0.00004 0.00000 0.00424 0.00420 2.26241 A61 2.70302 0.00000 0.00000 -0.00735 -0.00922 2.69380 A62 1.82829 -0.00012 0.00000 0.00863 0.00940 1.83769 A63 1.96018 -0.00007 0.00000 -0.00046 -0.00078 1.95940 A64 1.53565 -0.00003 0.00000 0.00556 0.00536 1.54102 A65 2.34316 0.00007 0.00000 -0.00854 -0.00917 2.33399 A66 0.90065 0.00012 0.00000 0.00135 0.00177 0.90242 A67 1.86537 0.00005 0.00000 0.00435 0.00446 1.86983 A68 1.03066 -0.00001 0.00000 0.00400 0.00402 1.03468 A69 2.54818 0.00004 0.00000 -0.02420 -0.02537 2.52281 A70 0.83478 0.00006 0.00000 0.00018 0.00037 0.83515 A71 2.49920 -0.00007 0.00000 -0.03285 -0.03370 2.46550 A72 2.70650 0.00007 0.00000 0.00027 0.00027 2.70677 A73 0.85367 0.00005 0.00000 -0.00321 -0.00334 0.85033 A74 1.02666 0.00001 0.00000 -0.00067 -0.00095 1.02571 D1 0.10305 -0.00001 0.00000 0.00073 0.00083 0.10387 D2 -3.04909 0.00000 0.00000 -0.00028 -0.00033 -3.04942 D3 -2.89389 -0.00001 0.00000 -0.00298 -0.00288 -2.89678 D4 0.23715 0.00000 0.00000 -0.00399 -0.00404 0.23311 D5 -1.27786 0.00002 0.00000 -0.00013 -0.00009 -1.27796 D6 2.89234 0.00001 0.00000 -0.00024 -0.00022 2.89212 D7 0.89702 0.00001 0.00000 -0.00023 -0.00022 0.89679 D8 1.72831 0.00001 0.00000 0.00323 0.00326 1.73157 D9 -0.38468 0.00000 0.00000 0.00313 0.00314 -0.38154 D10 -2.38000 0.00000 0.00000 0.00313 0.00313 -2.37687 D11 2.27800 -0.00001 0.00000 0.00521 0.00522 2.28323 D12 -1.97083 -0.00001 0.00000 0.00566 0.00567 -1.96516 D13 0.16065 -0.00002 0.00000 0.00608 0.00612 0.16677 D14 -0.72920 -0.00001 0.00000 0.00181 0.00185 -0.72735 D15 1.30515 -0.00001 0.00000 0.00226 0.00230 1.30745 D16 -2.84655 -0.00001 0.00000 0.00268 0.00275 -2.84380 D17 -1.02123 -0.00001 0.00000 -0.00290 -0.00286 -1.02409 D18 -3.03729 -0.00002 0.00000 -0.00342 -0.00315 -3.04045 D19 1.12958 0.00000 0.00000 -0.00183 -0.00186 1.12772 D20 2.13037 -0.00002 0.00000 -0.00195 -0.00177 2.12860 D21 0.11431 -0.00003 0.00000 -0.00247 -0.00206 0.11225 D22 -2.00200 -0.00001 0.00000 -0.00088 -0.00078 -2.00278 D23 0.05295 0.00001 0.00000 -0.00227 -0.00227 0.05069 D24 -2.85470 -0.00001 0.00000 -0.03750 -0.03780 -2.89250 D25 -3.07235 -0.00002 0.00000 -0.10909 -0.10841 3.10242 D26 -2.75815 0.00003 0.00000 -0.00625 -0.00634 -2.76449 D27 -3.09935 0.00002 0.00000 -0.00329 -0.00343 -3.10278 D28 0.27618 0.00000 0.00000 -0.03852 -0.03896 0.23722 D29 0.05853 -0.00001 0.00000 -0.11010 -0.10957 -0.05104 D30 0.37273 0.00004 0.00000 -0.00727 -0.00750 0.36523 D31 -0.34427 0.00007 0.00000 0.02711 0.02717 -0.31710 D32 -0.83686 -0.00011 0.00000 0.01653 0.01646 -0.82040 D33 -2.39192 0.00006 0.00000 0.02599 0.02614 -2.36578 D34 -2.88451 -0.00012 0.00000 0.01541 0.01543 -2.86908 D35 1.81038 0.00006 0.00000 0.02617 0.02623 1.83662 D36 1.31780 -0.00011 0.00000 0.01559 0.01552 1.33332 D37 2.72141 0.00000 0.00000 0.00096 0.00101 2.72242 D38 0.71040 0.00001 0.00000 0.00149 0.00153 0.71193 D39 -1.45311 0.00001 0.00000 0.00125 0.00133 -1.45177 D40 -1.41478 0.00000 0.00000 0.00239 0.00240 -1.41238 D41 2.85739 0.00001 0.00000 0.00292 0.00292 2.86031 D42 0.69389 0.00001 0.00000 0.00268 0.00272 0.69661 D43 0.63228 -0.00001 0.00000 0.00200 0.00204 0.63431 D44 -1.37873 0.00000 0.00000 0.00253 0.00255 -1.37618 D45 2.74095 0.00000 0.00000 0.00229 0.00236 2.74331 D46 0.39157 -0.00006 0.00000 -0.04981 -0.05008 0.34149 D47 0.38064 -0.00006 0.00000 -0.03546 -0.03563 0.34501 D48 1.39422 0.00002 0.00000 0.01402 0.01279 1.40701 D49 0.81552 0.00010 0.00000 -0.01534 -0.01545 0.80007 D50 -3.09202 -0.00001 0.00000 0.00058 0.00059 -3.09143 D51 -1.07555 -0.00001 0.00000 0.00046 0.00047 -1.07507 D52 1.04859 -0.00001 0.00000 0.00046 0.00050 1.04909 D53 -0.98836 0.00000 0.00000 0.00074 0.00075 -0.98761 D54 1.02811 0.00000 0.00000 0.00063 0.00063 1.02875 D55 -3.13094 0.00000 0.00000 0.00063 0.00066 -3.13028 D56 1.03800 0.00001 0.00000 0.00059 0.00061 1.03861 D57 3.05447 0.00001 0.00000 0.00047 0.00049 3.05497 D58 -1.10458 0.00001 0.00000 0.00047 0.00052 -1.10406 D59 1.14653 0.00000 0.00000 -0.00016 -0.00015 1.14638 D60 -3.09329 0.00000 0.00000 -0.00009 -0.00011 -3.09339 D61 -0.98743 0.00000 0.00000 -0.00027 -0.00027 -0.98770 D62 -0.99519 0.00000 0.00000 -0.00005 -0.00004 -0.99523 D63 1.04818 0.00000 0.00000 0.00002 0.00001 1.04819 D64 -3.12915 0.00000 0.00000 -0.00017 -0.00015 -3.12930 D65 -3.01294 0.00000 0.00000 -0.00009 -0.00007 -3.01301 D66 -0.96957 0.00000 0.00000 -0.00002 -0.00002 -0.96960 D67 1.13629 0.00000 0.00000 -0.00021 -0.00019 1.13610 D68 1.39042 0.00000 0.00000 0.00004 0.00001 1.39043 D69 -2.81860 0.00000 0.00000 0.00006 0.00005 -2.81855 D70 -0.77862 0.00000 0.00000 -0.00009 -0.00009 -0.77870 D71 -0.76157 0.00000 0.00000 -0.00004 -0.00006 -0.76163 D72 1.31260 0.00000 0.00000 -0.00002 -0.00003 1.31257 D73 -2.93060 0.00000 0.00000 -0.00016 -0.00016 -2.93077 D74 -2.78153 0.00001 0.00000 -0.00008 -0.00009 -2.78161 D75 -0.70736 0.00000 0.00000 -0.00006 -0.00005 -0.70741 D76 1.33262 0.00000 0.00000 -0.00021 -0.00019 1.33244 D77 -2.88169 0.00000 0.00000 -0.00345 -0.00344 -2.88513 D78 1.32942 0.00000 0.00000 -0.00295 -0.00296 1.32646 D79 -0.75573 -0.00001 0.00000 -0.00308 -0.00302 -0.75875 D80 1.31011 0.00000 0.00000 -0.00307 -0.00306 1.30705 D81 -0.76197 0.00000 0.00000 -0.00257 -0.00258 -0.76455 D82 -2.84711 -0.00001 0.00000 -0.00270 -0.00264 -2.84975 D83 -0.76740 0.00000 0.00000 -0.00267 -0.00266 -0.77006 D84 -2.83948 0.00001 0.00000 -0.00216 -0.00218 -2.84165 D85 1.35857 0.00000 0.00000 -0.00229 -0.00224 1.35633 D86 -3.13995 0.00001 0.00000 -0.00337 -0.00369 3.13955 D87 -1.07522 -0.00001 0.00000 -0.00448 -0.00444 -1.07966 D88 1.03816 -0.00002 0.00000 -0.00339 -0.00338 1.03478 D89 -1.03207 0.00002 0.00000 -0.00267 -0.00294 -1.03500 D90 1.03266 0.00000 0.00000 -0.00378 -0.00368 1.02898 D91 -3.13715 -0.00001 0.00000 -0.00270 -0.00263 -3.13977 D92 1.04614 0.00001 0.00000 -0.00296 -0.00320 1.04294 D93 3.11087 0.00000 0.00000 -0.00407 -0.00394 3.10692 D94 -1.05894 -0.00001 0.00000 -0.00299 -0.00289 -1.06183 D95 -2.20963 0.00000 0.00000 -0.02541 -0.02545 -2.23508 D96 -2.48566 0.00002 0.00000 -0.05390 -0.05313 -2.53879 D97 1.98191 -0.00001 0.00000 -0.02516 -0.02534 1.95656 D98 1.70587 0.00001 0.00000 -0.05365 -0.05302 1.65285 D99 -0.08027 -0.00003 0.00000 -0.02588 -0.02595 -0.10622 D100 -0.35630 -0.00001 0.00000 -0.05437 -0.05363 -0.40994 D101 -0.69868 0.00000 0.00000 0.00574 0.00566 -0.69303 D102 2.24802 0.00003 0.00000 0.03565 0.03575 2.28377 D103 2.43599 0.00001 0.00000 0.05101 0.05146 2.48745 D104 1.98941 -0.00007 0.00000 0.01656 0.01686 2.00627 D105 -2.83366 0.00000 0.00000 0.00679 0.00678 -2.82688 D106 0.11304 0.00003 0.00000 0.03670 0.03688 0.14992 D107 0.30102 0.00001 0.00000 0.05207 0.05258 0.35359 D108 -0.14557 -0.00007 0.00000 0.01761 0.01799 -0.12758 D109 1.41543 0.00000 0.00000 0.00687 0.00675 1.42218 D110 -1.92105 0.00003 0.00000 0.03678 0.03685 -1.88420 D111 -1.73308 0.00001 0.00000 0.05214 0.05255 -1.68053 D112 -2.17967 -0.00007 0.00000 0.01769 0.01796 -2.16171 D113 0.05745 0.00003 0.00000 0.03923 0.03945 0.09690 D114 0.07009 0.00002 0.00000 0.02264 0.02273 0.09282 D115 0.96084 -0.00005 0.00000 0.09426 0.09254 1.05338 D116 0.24718 0.00000 0.00000 0.03763 0.03714 0.28432 D117 -0.29576 0.00003 0.00000 0.03435 0.03462 -0.26114 D118 2.85994 0.00002 0.00000 0.01579 0.01597 2.87591 D119 3.07070 -0.00001 0.00000 0.00020 0.00021 3.07091 D120 -0.05678 -0.00002 0.00000 -0.01836 -0.01844 -0.07522 D121 2.95468 0.00002 0.00000 0.06743 0.06677 3.02145 D122 -0.17241 -0.00001 0.00000 -0.02770 -0.02761 -0.20003 D123 2.56344 -0.00001 0.00000 -0.06173 -0.06209 2.50134 D124 -0.46865 -0.00005 0.00000 0.01041 0.01040 -0.45825 D125 3.08793 0.00000 0.00000 0.00108 0.00083 3.08875 D126 2.50469 -0.00005 0.00000 -0.04582 -0.04632 2.45838 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.177630 0.001800 NO RMS Displacement 0.015217 0.001200 NO Predicted change in Energy=-1.298225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970286 0.992990 -0.383137 2 6 0 0.008708 0.034950 -0.455724 3 6 0 0.461154 -1.382539 -0.709950 4 1 0 1.014477 -1.428690 -1.656474 5 1 0 -0.435523 -1.985519 -0.839430 6 6 0 1.319039 -1.962526 0.430010 7 1 0 1.237804 -3.054658 0.389690 8 1 0 0.890368 -1.654284 1.392852 9 6 0 2.801386 -1.585581 0.367922 10 1 0 3.331183 -2.086096 1.187421 11 1 0 3.224067 -1.984187 -0.565670 12 6 0 3.088527 -0.083659 0.429937 13 1 0 2.796693 0.323584 1.407263 14 1 0 4.168877 0.074961 0.328522 15 6 0 2.379902 0.718497 -0.665626 16 1 0 2.859381 1.693978 -0.783490 17 1 0 2.474624 0.213148 -1.633021 18 6 0 0.692798 2.329455 0.151043 19 1 0 1.469731 2.568787 0.886019 20 1 0 0.769346 3.062677 -0.662275 21 6 0 -0.681668 2.383928 0.794042 22 1 0 -0.975844 3.426105 0.948153 23 1 0 -0.661934 1.890902 1.773042 24 6 0 -1.667225 1.657259 -0.112628 25 1 0 -2.674731 1.667443 0.309916 26 1 0 -1.720341 2.166558 -1.086502 27 7 0 -1.264515 0.271699 -0.306626 28 6 0 -2.871075 -1.089979 0.022604 29 8 0 -3.790450 -0.390042 -0.240177 30 8 0 -2.351866 -2.095235 0.374656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359316 0.000000 3 C 2.451358 1.509508 0.000000 4 H 2.736398 2.143738 1.097362 0.000000 5 H 3.325059 2.104013 1.088293 1.755027 0.000000 6 C 3.085111 2.547824 1.540085 2.175122 2.165756 7 H 4.129440 3.430901 2.146713 2.623058 2.335341 8 H 3.188821 2.654821 2.163295 3.060178 2.617401 9 C 3.250545 3.332202 2.584515 2.704781 3.477820 10 H 4.185839 4.270551 3.511705 3.726533 4.278588 11 H 3.738506 3.798360 2.831339 2.526008 3.669815 12 C 2.511415 3.206829 3.144760 3.234796 4.200868 13 H 2.643747 3.365545 3.584436 3.953889 4.563639 14 H 3.402972 4.233634 4.117030 4.018883 5.177856 15 C 1.463613 2.476663 2.845682 2.730673 3.907496 16 H 2.054349 3.314535 3.901520 3.730527 4.939456 17 H 2.105563 2.738344 2.729897 2.197319 3.732677 18 C 1.465772 2.470000 3.817573 4.182613 4.568714 19 H 2.084068 3.217948 4.379191 4.759343 5.229615 20 H 2.098071 3.128636 4.456142 4.606615 5.193013 21 C 2.459555 2.748860 4.213586 4.839214 4.671283 22 H 3.388186 3.800019 5.285577 5.857857 5.724778 23 H 2.849473 2.976863 4.259341 5.058816 4.680055 24 C 2.733294 2.357616 3.758612 4.370134 3.913460 25 H 3.771122 3.232967 4.491803 5.202209 4.436122 26 H 3.018519 2.816245 4.182917 4.553010 4.353337 27 N 2.349564 1.303601 2.424274 3.147573 2.462954 28 C 4.388558 3.128484 3.424321 4.246356 2.734412 29 O 4.959619 3.828927 4.391113 5.115858 3.763002 30 O 4.598704 3.286264 3.097965 3.987736 2.271214 6 7 8 9 10 6 C 0.000000 7 H 1.095891 0.000000 8 H 1.098107 1.757298 0.000000 9 C 1.530782 2.145565 2.169607 0.000000 10 H 2.153523 2.440639 2.487216 1.096713 0.000000 11 H 2.149646 2.450277 3.064441 1.099609 1.759314 12 C 2.580935 3.500518 2.868095 1.530380 2.154626 13 H 2.892193 3.857215 2.747043 2.173744 2.478017 14 H 3.504744 4.288292 3.856386 2.151507 2.471762 15 C 3.084434 4.081026 3.476512 2.560204 3.493488 16 H 4.149128 5.153194 4.452453 3.476294 4.289061 17 H 3.213259 4.037281 3.892696 2.710345 3.738329 18 C 4.346390 5.416887 4.177475 4.452043 5.247118 19 H 4.556693 5.650068 4.292652 4.393233 5.022328 20 H 5.171839 6.224779 5.146641 5.176562 6.041047 21 C 4.798647 5.781530 4.374588 5.298136 6.019869 22 H 5.879822 6.871129 5.430548 6.302471 6.999435 23 H 4.536177 5.475512 3.888769 5.104398 5.666078 24 C 4.723884 5.558209 4.446805 5.542150 6.378630 25 H 5.398268 6.132906 4.991648 6.369724 7.136530 26 H 5.346679 6.179875 5.249936 6.053091 6.983815 27 N 3.494159 4.220321 3.352783 4.520625 5.376970 28 C 4.299346 4.569201 4.042829 5.704531 6.388822 29 O 5.387833 5.725404 5.116165 6.726916 7.458706 30 O 3.673721 3.715704 3.426841 5.178398 5.740881 11 12 13 14 15 11 H 0.000000 12 C 2.149793 0.000000 13 H 3.066092 1.098262 0.000000 14 H 2.435639 1.096632 1.763062 0.000000 15 C 2.833214 1.531621 2.150939 2.145437 0.000000 16 H 3.702613 2.164465 2.584823 2.360628 1.093324 17 H 2.555226 2.172733 3.059289 2.595619 1.095538 18 C 5.052574 3.411806 3.166699 4.146971 2.471529 19 H 5.090644 3.140697 2.659597 3.716902 2.580618 20 H 5.613005 4.058443 3.986948 4.633027 2.844132 21 C 6.015314 4.520612 4.089016 5.392200 3.778559 22 H 7.014426 5.395008 4.905961 6.171083 4.603961 23 H 5.965475 4.446210 3.814758 5.359199 4.071168 24 C 6.114746 5.093364 4.900543 6.062869 4.191220 25 H 6.992629 6.024608 5.739913 7.026473 5.234644 26 H 6.476659 5.521619 5.478960 6.407804 4.368754 27 N 5.030257 4.429196 4.408346 5.473926 3.689212 28 C 6.188410 6.057677 6.003251 7.142240 5.596160 29 O 7.200742 6.918327 6.827428 7.993156 6.283559 30 O 5.655756 5.800635 5.781403 6.872552 5.602580 16 17 18 19 20 16 H 0.000000 17 H 1.750029 0.000000 18 C 2.443617 3.291891 0.000000 19 H 2.341725 3.592271 1.095944 0.000000 20 H 2.501255 3.459789 1.097707 1.769656 0.000000 21 C 3.937470 4.534876 1.518411 2.161285 2.164948 22 H 4.550583 5.375062 2.149975 2.592237 2.402342 23 H 4.355950 4.924848 2.158358 2.406311 3.058167 24 C 4.576196 4.642410 2.468012 3.415944 2.866041 25 H 5.641156 5.692613 3.435659 4.280290 3.841028 26 H 4.614001 4.659638 2.716853 3.772159 2.679839 27 N 4.388257 3.967860 2.876612 3.764986 3.471691 28 C 6.421708 5.745932 4.940670 5.742356 5.564735 29 O 6.989892 6.446318 5.258159 6.139421 5.735083 30 O 6.546490 5.714403 5.375673 6.051379 6.117291 21 22 23 24 25 21 C 0.000000 22 H 1.093811 0.000000 23 H 1.096314 1.770828 0.000000 24 C 1.523622 2.175335 2.149640 0.000000 25 H 2.172563 2.527144 2.498404 1.092572 0.000000 26 H 2.159291 2.506104 3.061569 1.100289 1.763508 27 N 2.452079 3.407063 2.703691 1.455881 2.077724 28 C 4.178115 4.984331 4.102437 3.002476 2.779294 29 O 4.292907 4.888468 4.363871 2.952253 2.404304 30 O 4.798786 5.719050 4.549795 3.845438 3.777059 26 27 28 29 30 26 H 0.000000 27 N 2.099160 0.000000 28 C 3.627580 2.131571 0.000000 29 O 3.396737 2.612023 1.184997 0.000000 30 O 4.549360 2.692369 1.184929 2.314136 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.972785 0.986999 -0.390450 2 6 0 0.005255 0.033939 -0.447930 3 6 0 0.446771 -1.386570 -0.704508 4 1 0 0.987302 -1.438008 -1.658124 5 1 0 -0.454728 -1.985065 -0.820630 6 6 0 1.316530 -1.968328 0.425509 7 1 0 1.228968 -3.060106 0.389028 8 1 0 0.902244 -1.655430 1.393135 9 6 0 2.799910 -1.599467 0.342931 10 1 0 3.337807 -2.100788 1.156640 11 1 0 3.208111 -2.002623 -0.595139 12 6 0 3.095820 -0.098954 0.397354 13 1 0 2.819075 0.312248 1.377408 14 1 0 4.175565 0.053639 0.281305 15 6 0 2.377072 0.704280 -0.690800 16 1 0 2.860130 1.676892 -0.817443 17 1 0 2.456335 0.196053 -1.658077 18 6 0 0.709474 2.326240 0.143957 19 1 0 1.497298 2.563223 0.868019 20 1 0 0.779178 3.057038 -0.672153 21 6 0 -0.656079 2.389642 0.804879 22 1 0 -0.942655 3.433753 0.960215 23 1 0 -0.626048 1.898929 1.784778 24 6 0 -1.657361 1.666024 -0.086879 25 1 0 -2.659135 1.682633 0.348882 26 1 0 -1.720616 2.173200 -1.061254 27 7 0 -1.264613 0.277857 -0.282661 28 6 0 -2.873901 -1.074399 0.071165 29 8 0 -3.792932 -0.370206 -0.181246 30 8 0 -2.355440 -2.081546 0.418886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0214029 0.5434287 0.3835716 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 953.9890980668 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 953.9642857415 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01363 SCF Done: E(RwB97XD) = -650.512098891 A.U. after 11 cycles Convg = 0.9763D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000017789 0.000026328 0.000021838 2 6 0.000211238 -0.000352475 -0.000052816 3 6 -0.000194860 0.000109648 -0.000011994 4 1 0.000022687 0.000012000 0.000008529 5 1 0.000286872 0.000193506 0.000005634 6 6 -0.000008975 -0.000007662 0.000007883 7 1 0.000016636 -0.000002824 0.000007423 8 1 -0.000008965 0.000001166 0.000005695 9 6 -0.000014177 0.000047522 -0.000023285 10 1 -0.000004551 0.000007052 0.000000653 11 1 -0.000000773 0.000007310 0.000010095 12 6 -0.000020759 -0.000043171 -0.000005206 13 1 0.000006405 0.000000115 0.000004876 14 1 0.000000546 -0.000006394 0.000013426 15 6 -0.000014751 -0.000020387 0.000050896 16 1 0.000008112 -0.000008156 0.000016031 17 1 -0.000014447 -0.000001838 -0.000006066 18 6 -0.000012378 -0.000068819 0.000006568 19 1 0.000014945 -0.000015968 -0.000015651 20 1 -0.000003334 -0.000021086 -0.000005312 21 6 0.000125356 -0.000087597 -0.000034829 22 1 0.000015216 -0.000000948 -0.000030562 23 1 0.000002505 0.000003656 0.000002409 24 6 -0.000424593 -0.000051604 0.000147544 25 1 0.000346041 0.000093558 -0.000174444 26 1 -0.000034541 -0.000002634 0.000019849 27 7 -0.000385972 0.000103612 0.000000596 28 6 -0.000826221 0.000555120 -0.000277988 29 8 0.001668209 -0.001526890 0.000618410 30 8 -0.000737680 0.001057859 -0.000310201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668209 RMS 0.000320335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001597900 RMS 0.000145967 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.00855 0.00002 0.00052 0.00152 0.00222 Eigenvalues --- 0.00367 0.00432 0.00444 0.00513 0.00544 Eigenvalues --- 0.00971 0.01008 0.01639 0.01865 0.02206 Eigenvalues --- 0.02239 0.02698 0.03043 0.03442 0.03460 Eigenvalues --- 0.03876 0.03931 0.03950 0.04006 0.04114 Eigenvalues --- 0.04390 0.04492 0.04515 0.04610 0.04908 Eigenvalues --- 0.05070 0.05516 0.05696 0.06171 0.06457 Eigenvalues --- 0.06687 0.07022 0.07634 0.07706 0.07885 Eigenvalues --- 0.08155 0.08574 0.08869 0.09149 0.09349 Eigenvalues --- 0.10666 0.10904 0.11438 0.12671 0.15416 Eigenvalues --- 0.16155 0.16825 0.20297 0.21288 0.22583 Eigenvalues --- 0.23619 0.25780 0.26419 0.26662 0.28042 Eigenvalues --- 0.28704 0.29436 0.29868 0.30830 0.32012 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35080 0.35295 0.36026 Eigenvalues --- 0.40361 0.48689 0.61850 0.705461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57682 0.28028 -0.27212 0.26634 0.26024 A72 R9 A67 R10 D115 1 0.25388 0.23233 -0.17373 0.17250 -0.16261 RFO step: Lambda0=8.894878368D-07 Lambda=-3.11883330D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.01562071 RMS(Int)= 0.00050492 Iteration 2 RMS(Cart)= 0.00033458 RMS(Int)= 0.00017027 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56874 -0.00009 0.00000 -0.00030 -0.00036 2.56838 R2 2.76583 -0.00005 0.00000 -0.00007 -0.00004 2.76579 R3 2.76991 -0.00009 0.00000 0.00025 0.00033 2.77024 R4 2.85256 -0.00026 0.00000 -0.00038 -0.00032 2.85223 R5 2.46345 0.00008 0.00000 0.00067 0.00055 2.46400 R6 2.07371 0.00000 0.00000 0.00011 0.00011 2.07383 R7 2.05658 -0.00016 0.00000 -0.00036 -0.00017 2.05641 R8 2.91034 0.00000 0.00000 -0.00020 -0.00021 2.91013 R9 5.16729 -0.00011 0.00000 0.01459 0.01427 5.18156 R10 4.29197 0.00027 0.00000 0.01065 0.01097 4.30294 R11 2.07093 0.00000 0.00000 -0.00002 -0.00002 2.07092 R12 2.07512 0.00001 0.00000 -0.00019 -0.00019 2.07493 R13 2.89276 -0.00002 0.00000 0.00002 0.00005 2.89281 R14 2.07249 -0.00001 0.00000 0.00002 0.00002 2.07251 R15 2.07796 -0.00001 0.00000 -0.00003 -0.00003 2.07793 R16 2.89200 -0.00007 0.00000 -0.00011 0.00000 2.89200 R17 2.07541 0.00000 0.00000 0.00007 0.00007 2.07549 R18 2.07233 0.00000 0.00000 -0.00001 -0.00001 2.07232 R19 2.89434 -0.00002 0.00000 -0.00002 0.00001 2.89435 R20 2.06608 0.00000 0.00000 0.00002 0.00002 2.06610 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R22 2.07103 0.00000 0.00000 0.00009 0.00009 2.07112 R23 2.07436 -0.00001 0.00000 -0.00004 -0.00004 2.07433 R24 2.86938 0.00000 0.00000 0.00013 0.00016 2.86955 R25 2.06700 -0.00001 0.00000 0.00001 0.00001 2.06701 R26 2.07173 0.00000 0.00000 -0.00005 -0.00005 2.07168 R27 2.87923 0.00002 0.00000 0.00029 0.00031 2.87954 R28 2.06466 -0.00025 0.00000 -0.00018 -0.00008 2.06458 R29 2.07924 -0.00002 0.00000 0.00006 0.00006 2.07931 R30 2.75122 -0.00014 0.00000 -0.00028 -0.00033 2.75088 R31 5.25210 -0.00024 0.00000 -0.00462 -0.00502 5.24709 R32 4.54348 0.00035 0.00000 -0.03002 -0.02975 4.51373 R33 4.02809 0.00012 0.00000 -0.00020 -0.00048 4.02760 R34 4.93601 -0.00057 0.00000 0.00125 0.00115 4.93716 R35 5.08784 -0.00038 0.00000 -0.00136 -0.00140 5.08644 R36 2.23932 -0.00160 0.00000 -0.00105 -0.00054 2.23878 R37 2.23919 -0.00076 0.00000 -0.00035 -0.00006 2.23913 A1 2.13982 0.00000 0.00000 0.00011 -0.00006 2.13976 A2 2.12723 -0.00002 0.00000 0.00033 0.00029 2.12752 A3 2.00829 0.00002 0.00000 -0.00078 -0.00057 2.00771 A4 2.04743 0.00004 0.00000 -0.00005 0.00018 2.04761 A5 2.16133 -0.00001 0.00000 -0.00112 -0.00088 2.16045 A6 2.07436 -0.00003 0.00000 0.00119 0.00072 2.07508 A7 1.91335 0.00001 0.00000 -0.00123 -0.00110 1.91224 A8 1.86854 -0.00003 0.00000 0.00015 -0.00012 1.86843 A9 1.97789 0.00000 0.00000 0.00080 0.00071 1.97859 A10 1.86453 0.00001 0.00000 -0.00019 -0.00025 1.86428 A11 1.91956 -0.00001 0.00000 -0.00011 -0.00016 1.91940 A12 1.91598 0.00002 0.00000 0.00053 0.00087 1.91685 A13 2.11170 0.00015 0.00000 -0.01181 -0.01208 2.09962 A14 2.28943 0.00007 0.00000 -0.02635 -0.02653 2.26290 A15 1.88260 0.00001 0.00000 0.00002 0.00001 1.88261 A16 1.90271 0.00000 0.00000 0.00017 0.00022 1.90292 A17 2.00056 -0.00001 0.00000 -0.00042 -0.00048 2.00008 A18 1.85778 0.00000 0.00000 0.00009 0.00008 1.85787 A19 1.89198 -0.00001 0.00000 0.00005 0.00012 1.89209 A20 1.92246 0.00000 0.00000 0.00013 0.00009 1.92256 A21 1.90192 0.00000 0.00000 0.00009 0.00011 1.90203 A22 1.89379 0.00001 0.00000 0.00003 0.00002 1.89381 A23 2.00613 -0.00001 0.00000 0.00003 0.00002 2.00615 A24 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 A25 1.90389 0.00000 0.00000 -0.00022 -0.00024 1.90365 A26 1.89446 0.00000 0.00000 0.00007 0.00010 1.89456 A27 1.92849 0.00000 0.00000 -0.00010 -0.00012 1.92837 A28 1.89974 0.00001 0.00000 0.00001 -0.00001 1.89973 A29 1.98035 -0.00001 0.00000 0.00012 0.00020 1.98055 A30 1.86548 -0.00001 0.00000 -0.00001 0.00000 1.86548 A31 1.89588 0.00001 0.00000 -0.00001 -0.00005 1.89583 A32 1.89008 0.00000 0.00000 -0.00002 -0.00003 1.89005 A33 1.98861 -0.00001 0.00000 0.00003 0.00001 1.98861 A34 1.85027 0.00002 0.00000 0.00008 0.00009 1.85036 A35 1.91794 -0.00002 0.00000 -0.00034 -0.00033 1.91761 A36 1.91930 -0.00002 0.00000 -0.00003 0.00000 1.91930 A37 1.92841 0.00002 0.00000 0.00010 0.00008 1.92849 A38 1.85298 0.00000 0.00000 0.00017 0.00017 1.85314 A39 1.88526 -0.00003 0.00000 -0.00033 -0.00027 1.88500 A40 1.90267 -0.00001 0.00000 -0.00079 -0.00078 1.90188 A41 1.93735 0.00002 0.00000 0.00063 0.00053 1.93788 A42 1.87715 0.00000 0.00000 0.00002 0.00000 1.87715 A43 1.92824 0.00000 0.00000 0.00067 0.00067 1.92891 A44 1.93149 0.00001 0.00000 -0.00024 -0.00018 1.93130 A45 1.91484 0.00000 0.00000 -0.00030 -0.00023 1.91461 A46 1.92381 -0.00003 0.00000 0.00094 0.00087 1.92468 A47 1.89275 0.00004 0.00000 -0.00120 -0.00119 1.89157 A48 1.88337 0.00001 0.00000 0.00012 0.00012 1.88349 A49 1.94367 -0.00002 0.00000 0.00047 0.00048 1.94416 A50 1.90557 0.00000 0.00000 0.00001 -0.00002 1.90555 A51 1.94110 0.00008 0.00000 0.00162 0.00165 1.94276 A52 1.91471 0.00002 0.00000 -0.00078 -0.00079 1.91392 A53 1.93293 -0.00007 0.00000 -0.00102 -0.00088 1.93205 A54 1.86866 -0.00001 0.00000 0.00027 0.00049 1.86915 A55 1.89176 0.00000 0.00000 0.00021 -0.00014 1.89162 A56 1.91339 -0.00002 0.00000 -0.00027 -0.00031 1.91308 A57 1.58671 0.00010 0.00000 0.00374 0.00344 1.59015 A58 1.90865 -0.00012 0.00000 0.02060 0.01986 1.92851 A59 2.04681 0.00007 0.00000 -0.00123 -0.00146 2.04536 A60 2.26241 0.00001 0.00000 -0.00723 -0.00743 2.25498 A61 2.69380 -0.00029 0.00000 0.00300 0.00198 2.69578 A62 1.83769 0.00014 0.00000 -0.01192 -0.01181 1.82587 A63 1.95940 -0.00007 0.00000 0.00175 0.00141 1.96081 A64 1.54102 0.00022 0.00000 0.00143 0.00103 1.54204 A65 2.33399 -0.00018 0.00000 0.00270 0.00239 2.33638 A66 0.90242 -0.00044 0.00000 -0.00034 -0.00015 0.90227 A67 1.86983 -0.00013 0.00000 -0.00106 -0.00157 1.86825 A68 1.03468 -0.00009 0.00000 -0.00186 -0.00216 1.03252 A69 2.52281 0.00003 0.00000 0.00298 0.00261 2.52543 A70 0.83515 -0.00004 0.00000 0.00074 0.00070 0.83585 A71 2.46550 -0.00008 0.00000 0.01659 0.01634 2.48184 A72 2.70677 -0.00015 0.00000 -0.00059 -0.00052 2.70625 A73 0.85033 -0.00003 0.00000 0.00213 0.00200 0.85233 A74 1.02571 -0.00006 0.00000 -0.00011 -0.00049 1.02522 D1 0.10387 0.00000 0.00000 0.00115 0.00117 0.10505 D2 -3.04942 -0.00004 0.00000 0.00323 0.00321 -3.04621 D3 -2.89678 0.00003 0.00000 0.00431 0.00428 -2.89250 D4 0.23311 -0.00001 0.00000 0.00639 0.00631 0.23942 D5 -1.27796 0.00000 0.00000 -0.00017 -0.00014 -1.27809 D6 2.89212 0.00001 0.00000 -0.00020 -0.00020 2.89192 D7 0.89679 0.00001 0.00000 -0.00028 -0.00029 0.89651 D8 1.73157 -0.00003 0.00000 -0.00305 -0.00298 1.72858 D9 -0.38154 -0.00001 0.00000 -0.00308 -0.00305 -0.38459 D10 -2.37687 -0.00002 0.00000 -0.00317 -0.00313 -2.38000 D11 2.28323 0.00001 0.00000 -0.00802 -0.00799 2.27523 D12 -1.96516 -0.00001 0.00000 -0.00860 -0.00855 -1.97372 D13 0.16677 0.00001 0.00000 -0.00903 -0.00897 0.15781 D14 -0.72735 0.00003 0.00000 -0.00514 -0.00514 -0.73249 D15 1.30745 0.00002 0.00000 -0.00572 -0.00570 1.30175 D16 -2.84380 0.00003 0.00000 -0.00615 -0.00612 -2.84992 D17 -1.02409 0.00001 0.00000 -0.00027 -0.00020 -1.02429 D18 -3.04045 0.00000 0.00000 0.00050 0.00071 -3.03973 D19 1.12772 0.00000 0.00000 -0.00076 -0.00074 1.12698 D20 2.12860 0.00005 0.00000 -0.00223 -0.00212 2.12648 D21 0.11225 0.00004 0.00000 -0.00146 -0.00121 0.11104 D22 -2.00278 0.00004 0.00000 -0.00272 -0.00266 -2.00543 D23 0.05069 0.00001 0.00000 0.00262 0.00261 0.05330 D24 -2.89250 -0.00005 0.00000 0.04762 0.04745 -2.84505 D25 3.10242 0.00021 0.00000 0.09485 0.09499 -3.08577 D26 -2.76449 -0.00002 0.00000 0.02722 0.02712 -2.73737 D27 -3.10278 -0.00003 0.00000 0.00472 0.00468 -3.09810 D28 0.23722 -0.00009 0.00000 0.04972 0.04951 0.28673 D29 -0.05104 0.00017 0.00000 0.09695 0.09706 0.04601 D30 0.36523 -0.00006 0.00000 0.02932 0.02918 0.39441 D31 -0.31710 -0.00004 0.00000 -0.03044 -0.03041 -0.34751 D32 -0.82040 0.00009 0.00000 -0.02870 -0.02851 -0.84891 D33 -2.36578 -0.00004 0.00000 -0.02899 -0.02894 -2.39472 D34 -2.86908 0.00009 0.00000 -0.02726 -0.02705 -2.89612 D35 1.83662 -0.00005 0.00000 -0.02904 -0.02909 1.80753 D36 1.33332 0.00008 0.00000 -0.02731 -0.02719 1.30613 D37 2.72242 0.00000 0.00000 0.00032 0.00028 2.72270 D38 0.71193 -0.00001 0.00000 0.00011 0.00007 0.71199 D39 -1.45177 0.00000 0.00000 0.00012 0.00012 -1.45165 D40 -1.41238 0.00001 0.00000 -0.00079 -0.00077 -1.41315 D41 2.86031 0.00000 0.00000 -0.00099 -0.00099 2.85933 D42 0.69661 0.00000 0.00000 -0.00099 -0.00093 0.69569 D43 0.63431 0.00002 0.00000 -0.00077 -0.00065 0.63367 D44 -1.37618 0.00002 0.00000 -0.00097 -0.00086 -1.37704 D45 2.74331 0.00002 0.00000 -0.00097 -0.00081 2.74251 D46 0.34149 0.00000 0.00000 0.06020 0.06017 0.40166 D47 0.34501 0.00001 0.00000 0.04216 0.04215 0.38716 D48 1.40701 0.00013 0.00000 0.03676 0.03649 1.44350 D49 0.80007 -0.00007 0.00000 0.03233 0.03210 0.83217 D50 -3.09143 -0.00001 0.00000 -0.00011 -0.00010 -3.09153 D51 -1.07507 0.00000 0.00000 -0.00004 -0.00003 -1.07510 D52 1.04909 0.00000 0.00000 0.00009 0.00013 1.04921 D53 -0.98761 0.00000 0.00000 -0.00032 -0.00032 -0.98792 D54 1.02875 0.00001 0.00000 -0.00026 -0.00025 1.02850 D55 -3.13028 0.00001 0.00000 -0.00013 -0.00009 -3.13037 D56 1.03861 0.00000 0.00000 -0.00012 -0.00010 1.03851 D57 3.05497 0.00000 0.00000 -0.00005 -0.00003 3.05493 D58 -1.10406 0.00001 0.00000 0.00008 0.00012 -1.10394 D59 1.14638 -0.00001 0.00000 -0.00031 -0.00030 1.14608 D60 -3.09339 -0.00001 0.00000 -0.00037 -0.00038 -3.09377 D61 -0.98770 -0.00001 0.00000 -0.00031 -0.00029 -0.98799 D62 -0.99523 0.00000 0.00000 -0.00028 -0.00027 -0.99550 D63 1.04819 0.00000 0.00000 -0.00035 -0.00034 1.04784 D64 -3.12930 0.00000 0.00000 -0.00028 -0.00026 -3.12956 D65 -3.01301 0.00000 0.00000 -0.00020 -0.00019 -3.01320 D66 -0.96960 0.00000 0.00000 -0.00026 -0.00027 -0.96986 D67 1.13610 0.00000 0.00000 -0.00020 -0.00018 1.13592 D68 1.39043 -0.00002 0.00000 -0.00027 -0.00029 1.39015 D69 -2.81855 -0.00001 0.00000 -0.00017 -0.00017 -2.81872 D70 -0.77870 0.00000 0.00000 0.00008 0.00008 -0.77862 D71 -0.76163 -0.00001 0.00000 -0.00022 -0.00023 -0.76187 D72 1.31257 -0.00001 0.00000 -0.00012 -0.00012 1.31246 D73 -2.93077 0.00000 0.00000 0.00013 0.00014 -2.93063 D74 -2.78161 -0.00001 0.00000 -0.00019 -0.00019 -2.78181 D75 -0.70741 -0.00001 0.00000 -0.00009 -0.00008 -0.70749 D76 1.33244 0.00000 0.00000 0.00016 0.00018 1.33261 D77 -2.88513 -0.00001 0.00000 0.00443 0.00443 -2.88070 D78 1.32646 -0.00001 0.00000 0.00389 0.00390 1.33035 D79 -0.75875 -0.00002 0.00000 0.00406 0.00414 -0.75461 D80 1.30705 0.00001 0.00000 0.00399 0.00399 1.31103 D81 -0.76455 0.00001 0.00000 0.00345 0.00345 -0.76110 D82 -2.84975 0.00000 0.00000 0.00362 0.00369 -2.84606 D83 -0.77006 -0.00001 0.00000 0.00369 0.00367 -0.76639 D84 -2.84165 0.00000 0.00000 0.00315 0.00314 -2.83852 D85 1.35633 -0.00001 0.00000 0.00332 0.00338 1.35971 D86 3.13955 -0.00003 0.00000 0.00461 0.00429 -3.13935 D87 -1.07966 0.00001 0.00000 0.00545 0.00541 -1.07424 D88 1.03478 -0.00004 0.00000 0.00394 0.00394 1.03872 D89 -1.03500 -0.00003 0.00000 0.00374 0.00352 -1.03148 D90 1.02898 0.00002 0.00000 0.00458 0.00465 1.03363 D91 -3.13977 -0.00004 0.00000 0.00308 0.00318 -3.13659 D92 1.04294 -0.00002 0.00000 0.00418 0.00395 1.04689 D93 3.10692 0.00002 0.00000 0.00502 0.00508 3.11201 D94 -1.06183 -0.00003 0.00000 0.00351 0.00361 -1.05822 D95 -2.23508 0.00000 0.00000 0.03361 0.03364 -2.20144 D96 -2.53879 0.00024 0.00000 0.05192 0.05242 -2.48638 D97 1.95656 -0.00006 0.00000 0.03345 0.03333 1.98989 D98 1.65285 0.00018 0.00000 0.05176 0.05212 1.70496 D99 -0.10622 -0.00004 0.00000 0.03351 0.03350 -0.07272 D100 -0.40994 0.00020 0.00000 0.05182 0.05228 -0.35765 D101 -0.69303 0.00003 0.00000 -0.00765 -0.00761 -0.70063 D102 2.28377 0.00009 0.00000 -0.04599 -0.04601 2.23777 D103 2.48745 -0.00003 0.00000 -0.04772 -0.04758 2.43987 D104 2.00627 0.00018 0.00000 -0.04483 -0.04486 1.96142 D105 -2.82688 -0.00002 0.00000 -0.00916 -0.00902 -2.83590 D106 0.14992 0.00003 0.00000 -0.04750 -0.04742 0.10250 D107 0.35359 -0.00009 0.00000 -0.04923 -0.04899 0.30461 D108 -0.12758 0.00012 0.00000 -0.04634 -0.04627 -0.17385 D109 1.42218 0.00000 0.00000 -0.00946 -0.00936 1.41282 D110 -1.88420 0.00005 0.00000 -0.04779 -0.04776 -1.93196 D111 -1.68053 -0.00006 0.00000 -0.04952 -0.04933 -1.72986 D112 -2.16171 0.00014 0.00000 -0.04664 -0.04661 -2.20831 D113 0.09690 0.00003 0.00000 -0.05026 -0.05015 0.04675 D114 0.09282 0.00003 0.00000 -0.02933 -0.02930 0.06352 D115 1.05338 0.00008 0.00000 -0.06195 -0.06239 0.99099 D116 0.28432 -0.00011 0.00000 -0.03552 -0.03589 0.24843 D117 -0.26114 0.00007 0.00000 -0.04298 -0.04281 -0.30396 D118 2.87591 0.00006 0.00000 -0.01972 -0.01959 2.85632 D119 3.07091 -0.00001 0.00000 0.00043 0.00048 3.07139 D120 -0.07522 -0.00001 0.00000 0.02370 0.02370 -0.05152 D121 3.02145 -0.00010 0.00000 -0.05579 -0.05590 2.96555 D122 -0.20003 0.00008 0.00000 0.02611 0.02622 -0.17380 D123 2.50134 0.00002 0.00000 0.02981 0.02970 2.53104 D124 -0.45825 0.00010 0.00000 -0.03029 -0.03030 -0.48854 D125 3.08875 -0.00003 0.00000 0.00227 0.00228 3.09103 D126 2.45838 0.00000 0.00000 0.00608 0.00597 2.46435 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.128493 0.001800 NO RMS Displacement 0.015607 0.001200 NO Predicted change in Energy=-1.294613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970234 0.994096 -0.384414 2 6 0 0.009042 0.036655 -0.465940 3 6 0 0.462395 -1.379990 -0.722230 4 1 0 1.020973 -1.422025 -1.665924 5 1 0 -0.433710 -1.981884 -0.859742 6 6 0 1.314199 -1.964688 0.419730 7 1 0 1.232780 -3.056617 0.374757 8 1 0 0.881083 -1.659990 1.381596 9 6 0 2.796924 -1.587851 0.365917 10 1 0 3.322897 -2.091404 1.186033 11 1 0 3.223867 -1.983098 -0.567147 12 6 0 3.084131 -0.086251 0.435014 13 1 0 2.787558 0.317270 1.412499 14 1 0 4.165009 0.072441 0.339574 15 6 0 2.381198 0.720492 -0.660855 16 1 0 2.861509 1.696321 -0.772396 17 1 0 2.480374 0.218937 -1.629786 18 6 0 0.691498 2.327375 0.157499 19 1 0 1.461850 2.558196 0.902130 20 1 0 0.779332 3.066125 -0.649625 21 6 0 -0.689734 2.382368 0.785998 22 1 0 -0.983120 3.424666 0.940834 23 1 0 -0.682578 1.885319 1.763104 24 6 0 -1.665897 1.661206 -0.135389 25 1 0 -2.679625 1.674127 0.271814 26 1 0 -1.701987 2.172111 -1.109238 27 7 0 -1.265227 0.274712 -0.325579 28 6 0 -2.855268 -1.089330 0.066421 29 8 0 -3.785682 -0.395834 -0.172182 30 8 0 -2.320843 -2.089530 0.409888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359128 0.000000 3 C 2.451184 1.509337 0.000000 4 H 2.735413 2.142829 1.097422 0.000000 5 H 3.324673 2.103714 1.088205 1.754843 0.000000 6 C 3.085346 2.548180 1.539972 2.174952 2.166224 7 H 4.129593 3.431128 2.146614 2.623191 2.335856 8 H 3.189186 2.655645 2.163280 3.059995 2.618375 9 C 3.250575 3.332161 2.584047 2.703678 3.477714 10 H 4.185885 4.270748 3.511417 3.725665 4.278935 11 H 3.738440 3.797992 2.830815 2.524847 3.669261 12 C 2.511408 3.206711 3.144276 3.233396 4.200598 13 H 2.643795 3.365625 3.583873 3.952551 4.563525 14 H 3.402968 4.233462 4.116593 4.017513 5.177531 15 C 1.463590 2.476439 2.845628 2.729607 3.907186 16 H 2.054403 3.314359 3.901532 3.729617 4.939159 17 H 2.105314 2.737745 2.729921 2.196341 3.732087 18 C 1.465946 2.470186 3.817194 4.182275 4.568434 19 H 2.084056 3.215655 4.375702 4.757250 5.225865 20 H 2.097638 3.131258 4.457989 4.608117 5.195962 21 C 2.460215 2.749182 4.213964 4.838579 4.671264 22 H 3.388148 3.800265 5.285832 5.856790 5.724920 23 H 2.852701 2.977337 4.260293 5.059530 4.679371 24 C 2.730612 2.356660 3.758043 4.366706 3.913448 25 H 3.770219 3.233345 4.493110 5.199558 4.437451 26 H 3.008963 2.810983 4.177529 4.543372 4.350455 27 N 2.349098 1.303891 2.424881 3.146768 2.463529 28 C 4.379313 3.123382 3.422476 4.258749 2.741965 29 O 4.959404 3.830570 4.395142 5.136951 3.771473 30 O 4.579394 3.273545 3.087321 3.990274 2.277019 6 7 8 9 10 6 C 0.000000 7 H 1.095883 0.000000 8 H 1.098005 1.757265 0.000000 9 C 1.530809 2.145669 2.169621 0.000000 10 H 2.153636 2.440982 2.487332 1.096724 0.000000 11 H 2.149674 2.450317 3.064414 1.099595 1.759311 12 C 2.580972 3.500600 2.868116 1.530380 2.154455 13 H 2.892008 3.857118 2.746846 2.173686 2.477819 14 H 3.504774 4.288381 3.856332 2.151493 2.471411 15 C 3.084857 4.081410 3.476873 2.560378 3.493501 16 H 4.149496 5.153555 4.452706 3.476451 4.288961 17 H 3.213830 4.037814 3.893138 2.710631 3.738497 18 C 4.344920 5.415492 4.175337 4.450309 5.244783 19 H 4.550933 5.644175 4.284889 4.388582 5.016261 20 H 5.170946 6.224382 5.145131 5.173151 6.036511 21 C 4.800708 5.783401 4.377540 5.300556 6.022945 22 H 5.881697 6.872967 5.433530 6.304331 7.002066 23 H 4.540300 5.478944 3.893559 5.110967 5.673726 24 C 4.726122 5.560614 4.451818 5.542964 6.380933 25 H 5.404949 6.139824 5.002658 6.375103 7.144598 26 H 5.343054 6.176949 5.249905 6.045958 6.978201 27 N 3.496260 4.222353 3.356213 4.521989 5.379067 28 C 4.274989 4.547243 4.001956 5.682033 6.358255 29 O 5.368467 5.706476 5.078485 6.711271 7.433142 30 O 3.637198 3.683032 3.373581 5.142485 5.696859 11 12 13 14 15 11 H 0.000000 12 C 2.149856 0.000000 13 H 3.066115 1.098300 0.000000 14 H 2.435802 1.096627 1.763089 0.000000 15 C 2.833420 1.531626 2.150934 2.145416 0.000000 16 H 3.702912 2.164478 2.584767 2.360630 1.093335 17 H 2.555571 2.172801 3.059336 2.595734 1.095546 18 C 5.051553 3.409883 3.163703 4.145257 2.471207 19 H 5.087910 3.137371 2.653248 3.715173 2.581720 20 H 5.610455 4.052902 3.980142 4.626388 2.840439 21 C 6.017023 4.523199 4.092516 5.394774 3.779661 22 H 7.015458 5.396751 4.908807 6.172695 4.603977 23 H 5.971184 4.454100 3.824074 5.367687 4.076656 24 C 6.113686 5.093303 4.902589 6.062114 4.188083 25 H 6.995024 6.028801 5.747374 7.029865 5.233662 26 H 6.467122 5.512880 5.473172 6.397602 4.356679 27 N 5.030708 4.430091 4.409965 5.474560 3.688841 28 C 6.177063 6.034773 5.969249 7.120998 5.587930 29 O 7.197859 6.903539 6.799060 7.980894 6.286127 30 O 5.631139 5.764329 5.735301 6.837056 5.581389 16 17 18 19 20 16 H 0.000000 17 H 1.750155 0.000000 18 C 2.443743 3.292412 0.000000 19 H 2.346468 3.594457 1.095991 0.000000 20 H 2.495375 3.458430 1.097686 1.769679 0.000000 21 C 3.938347 4.534978 1.518498 2.161878 2.164876 22 H 4.550111 5.374065 2.149885 2.594253 2.400906 23 H 4.361770 4.928773 2.159043 2.406785 3.058226 24 C 4.572135 4.637341 2.467160 3.415236 2.866598 25 H 5.638708 5.688519 3.435734 4.281436 3.840715 26 H 4.600580 4.645213 2.712471 3.768889 2.677210 27 N 4.387547 3.966559 2.876728 3.762781 3.475229 28 C 6.414437 5.749587 4.925618 5.713174 5.566942 29 O 6.994463 6.462663 5.250686 6.116946 5.749127 30 O 6.525889 5.704470 5.352284 6.012689 6.108554 21 22 23 24 25 21 C 0.000000 22 H 1.093816 0.000000 23 H 1.096287 1.770888 0.000000 24 C 1.523786 2.175828 2.149748 0.000000 25 H 2.173858 2.527865 2.501348 1.092531 0.000000 26 H 2.158885 2.507679 3.061338 1.100322 1.763821 27 N 2.451328 3.406698 2.701136 1.455704 2.077441 28 C 4.154517 4.964442 4.055595 3.003460 2.776640 29 O 4.268655 4.867173 4.310249 2.954023 2.388563 30 O 4.774918 5.698926 4.507164 3.846335 3.783239 26 27 28 29 30 26 H 0.000000 27 N 2.098810 0.000000 28 C 3.653659 2.131315 0.000000 29 O 3.437179 2.612634 1.184710 0.000000 30 O 4.566433 2.691631 1.184896 2.313690 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969541 0.993345 -0.385553 2 6 0 0.006108 0.037844 -0.463314 3 6 0 0.455197 -1.378884 -0.726558 4 1 0 1.007387 -1.419280 -1.674075 5 1 0 -0.442885 -1.978800 -0.859750 6 6 0 1.313554 -1.968276 0.408059 7 1 0 1.229877 -3.059928 0.360600 8 1 0 0.887416 -1.665492 1.373638 9 6 0 2.796561 -1.593925 0.345387 10 1 0 3.327093 -2.100696 1.160570 11 1 0 3.216555 -1.987327 -0.591601 12 6 0 3.086918 -0.093036 0.416733 13 1 0 2.797601 0.308285 1.397294 14 1 0 4.167418 0.064001 0.314514 15 6 0 2.378134 0.718007 -0.672173 16 1 0 2.859441 1.693288 -0.784211 17 1 0 2.469939 0.218980 -1.643133 18 6 0 0.696822 2.325601 0.161909 19 1 0 1.472541 2.552976 0.902015 20 1 0 0.780592 3.066441 -0.643730 21 6 0 -0.680082 2.381295 0.799771 22 1 0 -0.970557 3.423677 0.959457 23 1 0 -0.667296 1.881512 1.775425 24 6 0 -1.663668 1.664440 -0.117071 25 1 0 -2.674629 1.678026 0.296928 26 1 0 -1.705341 2.178122 -1.089236 27 7 0 -1.266766 0.277772 -0.313783 28 6 0 -2.856600 -1.084530 0.085043 29 8 0 -3.787340 -0.388720 -0.145413 30 8 0 -2.321690 -2.086632 0.422154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0204993 0.5460174 0.3849902 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.5742828163 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.5494410709 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512106856 A.U. after 11 cycles Convg = 0.9219D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010207 0.000032698 0.000017089 2 6 0.000129028 -0.000217274 -0.000041243 3 6 -0.000177433 0.000107082 -0.000004879 4 1 0.000011219 0.000010394 0.000007585 5 1 0.000207969 0.000145061 0.000009462 6 6 -0.000007333 -0.000001218 0.000008008 7 1 0.000009966 -0.000001762 0.000004483 8 1 -0.000002820 0.000000859 0.000004719 9 6 -0.000012241 0.000032811 -0.000016987 10 1 -0.000004413 0.000004740 0.000000491 11 1 -0.000003704 0.000001749 0.000007689 12 6 -0.000011588 -0.000026749 -0.000005073 13 1 0.000005226 0.000000770 0.000004365 14 1 0.000000594 -0.000008237 0.000009440 15 6 -0.000006448 -0.000011629 0.000039371 16 1 0.000007757 -0.000006287 0.000009638 17 1 -0.000011737 -0.000004530 -0.000002979 18 6 -0.000010745 -0.000054528 0.000010542 19 1 0.000009081 -0.000009537 -0.000014019 20 1 -0.000001132 -0.000017741 -0.000003220 21 6 0.000112270 -0.000056872 -0.000032587 22 1 0.000017955 0.000001751 -0.000024830 23 1 0.000002240 0.000002361 -0.000003177 24 6 -0.000355888 -0.000043097 0.000100797 25 1 0.000347977 0.000064122 -0.000134590 26 1 -0.000029189 -0.000008214 0.000010412 27 7 -0.000291875 -0.000015700 0.000048795 28 6 -0.000489513 0.000259353 -0.000199641 29 8 0.001230276 -0.001126420 0.000445192 30 8 -0.000665290 0.000946046 -0.000254853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230276 RMS 0.000242722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001179876 RMS 0.000114045 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.00861 0.00012 0.00037 0.00155 0.00223 Eigenvalues --- 0.00368 0.00432 0.00445 0.00513 0.00544 Eigenvalues --- 0.00971 0.01009 0.01640 0.01866 0.02212 Eigenvalues --- 0.02241 0.02699 0.03044 0.03443 0.03460 Eigenvalues --- 0.03877 0.03931 0.03951 0.04008 0.04116 Eigenvalues --- 0.04395 0.04492 0.04524 0.04611 0.04911 Eigenvalues --- 0.05073 0.05517 0.05701 0.06172 0.06457 Eigenvalues --- 0.06688 0.07028 0.07634 0.07708 0.07889 Eigenvalues --- 0.08157 0.08626 0.08871 0.09150 0.09355 Eigenvalues --- 0.10668 0.10905 0.11463 0.12789 0.15420 Eigenvalues --- 0.16157 0.16845 0.20297 0.21294 0.22587 Eigenvalues --- 0.23624 0.25781 0.26423 0.26668 0.28042 Eigenvalues --- 0.28705 0.29450 0.29894 0.30852 0.32020 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35297 0.36028 Eigenvalues --- 0.40363 0.48697 0.61904 0.708791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 D48 R35 R34 R31 1 0.57680 -0.28198 0.28164 0.26645 0.26036 A72 R9 A67 D115 R10 1 0.25344 0.23260 -0.17276 -0.16664 0.16501 RFO step: Lambda0=6.678902677D-07 Lambda=-7.37518811D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386718 RMS(Int)= 0.00002465 Iteration 2 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56838 -0.00005 0.00000 0.00008 0.00007 2.56845 R2 2.76579 -0.00003 0.00000 -0.00002 -0.00002 2.76577 R3 2.77024 -0.00009 0.00000 -0.00040 -0.00039 2.76984 R4 2.85223 -0.00021 0.00000 -0.00083 -0.00083 2.85140 R5 2.46400 0.00003 0.00000 0.00030 0.00029 2.46429 R6 2.07383 0.00000 0.00000 -0.00001 -0.00001 2.07382 R7 2.05641 -0.00013 0.00000 -0.00065 -0.00065 2.05576 R8 2.91013 0.00000 0.00000 0.00001 0.00001 2.91014 R9 5.18156 -0.00014 0.00000 0.00703 0.00701 5.18857 R10 4.30294 0.00023 0.00000 0.00748 0.00749 4.31043 R11 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 R12 2.07493 0.00000 0.00000 -0.00005 -0.00005 2.07488 R13 2.89281 -0.00001 0.00000 -0.00002 -0.00002 2.89279 R14 2.07251 -0.00001 0.00000 0.00000 0.00000 2.07251 R15 2.07793 -0.00001 0.00000 -0.00003 -0.00003 2.07790 R16 2.89200 -0.00005 0.00000 -0.00011 -0.00011 2.89189 R17 2.07549 0.00000 0.00000 0.00004 0.00004 2.07552 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89435 -0.00002 0.00000 0.00000 0.00000 2.89435 R20 2.06610 0.00000 0.00000 -0.00002 -0.00002 2.06608 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07112 -0.00001 0.00000 -0.00003 -0.00003 2.07109 R23 2.07433 -0.00001 0.00000 0.00000 0.00000 2.07432 R24 2.86955 -0.00002 0.00000 -0.00037 -0.00037 2.86918 R25 2.06701 -0.00001 0.00000 0.00001 0.00001 2.06702 R26 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R27 2.87954 0.00002 0.00000 0.00015 0.00016 2.87970 R28 2.06458 -0.00024 0.00000 -0.00104 -0.00104 2.06355 R29 2.07931 -0.00001 0.00000 -0.00002 -0.00002 2.07929 R30 2.75088 -0.00013 0.00000 -0.00008 -0.00008 2.75080 R31 5.24709 -0.00018 0.00000 0.00312 0.00310 5.25019 R32 4.51373 0.00028 0.00000 -0.00117 -0.00115 4.51258 R33 4.02760 0.00009 0.00000 0.00373 0.00372 4.03132 R34 4.93716 -0.00042 0.00000 0.00208 0.00208 4.93924 R35 5.08644 -0.00033 0.00000 0.00129 0.00129 5.08774 R36 2.23878 -0.00118 0.00000 -0.00185 -0.00183 2.23694 R37 2.23913 -0.00070 0.00000 -0.00122 -0.00120 2.23793 A1 2.13976 0.00000 0.00000 0.00006 0.00005 2.13981 A2 2.12752 -0.00001 0.00000 0.00001 0.00001 2.12752 A3 2.00771 0.00001 0.00000 -0.00022 -0.00021 2.00751 A4 2.04761 0.00003 0.00000 -0.00060 -0.00059 2.04703 A5 2.16045 0.00000 0.00000 0.00051 0.00052 2.16097 A6 2.07508 -0.00003 0.00000 0.00009 0.00007 2.07515 A7 1.91224 0.00001 0.00000 -0.00008 -0.00007 1.91217 A8 1.86843 -0.00002 0.00000 0.00008 0.00006 1.86849 A9 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A10 1.86428 0.00000 0.00000 -0.00021 -0.00022 1.86407 A11 1.91940 -0.00001 0.00000 -0.00024 -0.00024 1.91916 A12 1.91685 0.00001 0.00000 0.00041 0.00044 1.91729 A13 2.09962 0.00011 0.00000 -0.00299 -0.00302 2.09660 A14 2.26290 0.00005 0.00000 -0.00736 -0.00738 2.25553 A15 1.88261 0.00001 0.00000 0.00020 0.00019 1.88280 A16 1.90292 0.00000 0.00000 0.00009 0.00010 1.90302 A17 2.00008 0.00000 0.00000 -0.00043 -0.00043 1.99965 A18 1.85787 0.00000 0.00000 0.00009 0.00009 1.85796 A19 1.89209 -0.00001 0.00000 -0.00002 -0.00002 1.89208 A20 1.92256 0.00000 0.00000 0.00011 0.00011 1.92267 A21 1.90203 0.00000 0.00000 0.00008 0.00008 1.90211 A22 1.89381 0.00001 0.00000 -0.00005 -0.00005 1.89376 A23 2.00615 -0.00001 0.00000 0.00007 0.00007 2.00621 A24 1.85802 0.00000 0.00000 0.00000 0.00000 1.85801 A25 1.90365 0.00000 0.00000 -0.00006 -0.00007 1.90358 A26 1.89456 0.00000 0.00000 -0.00005 -0.00004 1.89451 A27 1.92837 0.00000 0.00000 0.00005 0.00005 1.92842 A28 1.89973 0.00001 0.00000 -0.00008 -0.00008 1.89965 A29 1.98055 -0.00001 0.00000 0.00005 0.00005 1.98060 A30 1.86548 -0.00001 0.00000 -0.00005 -0.00005 1.86543 A31 1.89583 0.00001 0.00000 -0.00006 -0.00006 1.89577 A32 1.89005 0.00001 0.00000 0.00008 0.00008 1.89014 A33 1.98861 -0.00001 0.00000 -0.00007 -0.00007 1.98855 A34 1.85036 0.00002 0.00000 0.00003 0.00003 1.85039 A35 1.91761 -0.00001 0.00000 0.00007 0.00007 1.91768 A36 1.91930 -0.00001 0.00000 -0.00010 -0.00010 1.91920 A37 1.92849 0.00002 0.00000 0.00010 0.00010 1.92859 A38 1.85314 0.00000 0.00000 -0.00004 -0.00004 1.85310 A39 1.88500 -0.00001 0.00000 0.00004 0.00004 1.88504 A40 1.90188 0.00000 0.00000 -0.00002 -0.00002 1.90186 A41 1.93788 0.00000 0.00000 -0.00006 -0.00007 1.93781 A42 1.87715 0.00000 0.00000 -0.00004 -0.00004 1.87712 A43 1.92891 0.00000 0.00000 0.00001 0.00001 1.92893 A44 1.93130 0.00001 0.00000 0.00006 0.00007 1.93137 A45 1.91461 -0.00001 0.00000 -0.00019 -0.00018 1.91442 A46 1.92468 -0.00002 0.00000 -0.00002 -0.00002 1.92466 A47 1.89157 0.00003 0.00000 0.00042 0.00043 1.89199 A48 1.88349 0.00001 0.00000 0.00004 0.00004 1.88353 A49 1.94416 -0.00001 0.00000 -0.00013 -0.00013 1.94402 A50 1.90555 -0.00001 0.00000 -0.00013 -0.00013 1.90542 A51 1.94276 0.00006 0.00000 -0.00046 -0.00045 1.94230 A52 1.91392 0.00001 0.00000 0.00014 0.00014 1.91406 A53 1.93205 -0.00004 0.00000 0.00024 0.00024 1.93229 A54 1.86915 0.00000 0.00000 -0.00013 -0.00013 1.86902 A55 1.89162 -0.00001 0.00000 0.00028 0.00027 1.89189 A56 1.91308 -0.00001 0.00000 -0.00008 -0.00008 1.91300 A57 1.59015 0.00009 0.00000 0.00072 0.00071 1.59086 A58 1.92851 -0.00008 0.00000 0.00291 0.00289 1.93139 A59 2.04536 0.00003 0.00000 -0.00044 -0.00044 2.04491 A60 2.25498 0.00001 0.00000 -0.00138 -0.00139 2.25359 A61 2.69578 -0.00021 0.00000 0.00001 -0.00004 2.69574 A62 1.82587 0.00014 0.00000 -0.00188 -0.00188 1.82400 A63 1.96081 -0.00004 0.00000 0.00033 0.00032 1.96113 A64 1.54204 0.00017 0.00000 0.00041 0.00040 1.54244 A65 2.33638 -0.00015 0.00000 0.00051 0.00051 2.33689 A66 0.90227 -0.00035 0.00000 -0.00090 -0.00089 0.90138 A67 1.86825 -0.00012 0.00000 -0.00235 -0.00237 1.86588 A68 1.03252 -0.00007 0.00000 -0.00155 -0.00156 1.03096 A69 2.52543 0.00004 0.00000 0.00009 0.00008 2.52551 A70 0.83585 -0.00005 0.00000 -0.00075 -0.00074 0.83510 A71 2.48184 -0.00006 0.00000 0.00180 0.00179 2.48363 A72 2.70625 -0.00013 0.00000 0.00082 0.00082 2.70707 A73 0.85233 -0.00004 0.00000 -0.00027 -0.00027 0.85206 A74 1.02522 -0.00005 0.00000 -0.00090 -0.00092 1.02430 D1 0.10505 0.00000 0.00000 -0.00300 -0.00300 0.10205 D2 -3.04621 -0.00003 0.00000 -0.00280 -0.00280 -3.04901 D3 -2.89250 0.00002 0.00000 -0.00164 -0.00165 -2.89415 D4 0.23942 -0.00001 0.00000 -0.00145 -0.00145 0.23797 D5 -1.27809 0.00000 0.00000 0.00157 0.00158 -1.27652 D6 2.89192 0.00001 0.00000 0.00171 0.00171 2.89363 D7 0.89651 0.00000 0.00000 0.00171 0.00171 0.89822 D8 1.72858 -0.00002 0.00000 0.00032 0.00032 1.72891 D9 -0.38459 -0.00001 0.00000 0.00046 0.00046 -0.38412 D10 -2.38000 -0.00002 0.00000 0.00046 0.00046 -2.37954 D11 2.27523 0.00001 0.00000 0.00098 0.00098 2.27621 D12 -1.97372 0.00000 0.00000 0.00095 0.00095 -1.97277 D13 0.15781 0.00001 0.00000 0.00097 0.00097 0.15878 D14 -0.73249 0.00002 0.00000 0.00221 0.00221 -0.73027 D15 1.30175 0.00001 0.00000 0.00218 0.00218 1.30393 D16 -2.84992 0.00003 0.00000 0.00221 0.00221 -2.84771 D17 -1.02429 0.00001 0.00000 0.00330 0.00330 -1.02099 D18 -3.03973 0.00000 0.00000 0.00355 0.00356 -3.03617 D19 1.12698 0.00000 0.00000 0.00295 0.00296 1.12994 D20 2.12648 0.00003 0.00000 0.00311 0.00311 2.12959 D21 0.11104 0.00003 0.00000 0.00335 0.00337 0.11441 D22 -2.00543 0.00003 0.00000 0.00276 0.00277 -2.00267 D23 0.05330 0.00001 0.00000 0.00072 0.00072 0.05402 D24 -2.84505 -0.00003 0.00000 0.00871 0.00870 -2.83635 D25 -3.08577 0.00014 0.00000 0.01970 0.01971 -3.06606 D26 -2.73737 -0.00001 0.00000 0.00456 0.00456 -2.73281 D27 -3.09810 -0.00002 0.00000 0.00092 0.00092 -3.09718 D28 0.28673 -0.00006 0.00000 0.00890 0.00890 0.29563 D29 0.04601 0.00011 0.00000 0.01990 0.01990 0.06592 D30 0.39441 -0.00004 0.00000 0.00476 0.00475 0.39916 D31 -0.34751 -0.00004 0.00000 -0.01009 -0.01009 -0.35760 D32 -0.84891 0.00008 0.00000 -0.00905 -0.00904 -0.85795 D33 -2.39472 -0.00004 0.00000 -0.00993 -0.00992 -2.40465 D34 -2.89612 0.00008 0.00000 -0.00889 -0.00887 -2.90499 D35 1.80753 -0.00005 0.00000 -0.00974 -0.00975 1.79778 D36 1.30613 0.00008 0.00000 -0.00871 -0.00870 1.29743 D37 2.72270 0.00000 0.00000 -0.00026 -0.00026 2.72244 D38 0.71199 0.00000 0.00000 -0.00052 -0.00052 0.71147 D39 -1.45165 0.00000 0.00000 -0.00043 -0.00043 -1.45207 D40 -1.41315 0.00000 0.00000 -0.00052 -0.00052 -1.41367 D41 2.85933 0.00000 0.00000 -0.00078 -0.00078 2.85855 D42 0.69569 0.00000 0.00000 -0.00069 -0.00068 0.69500 D43 0.63367 0.00001 0.00000 -0.00067 -0.00067 0.63300 D44 -1.37704 0.00001 0.00000 -0.00093 -0.00092 -1.37796 D45 2.74251 0.00001 0.00000 -0.00084 -0.00083 2.74168 D46 0.40166 0.00001 0.00000 0.01485 0.01485 0.41650 D47 0.38716 0.00001 0.00000 0.01138 0.01139 0.39855 D48 1.44350 0.00008 0.00000 0.00801 0.00799 1.45149 D49 0.83217 -0.00006 0.00000 0.00828 0.00826 0.84043 D50 -3.09153 0.00000 0.00000 -0.00103 -0.00103 -3.09255 D51 -1.07510 0.00000 0.00000 -0.00101 -0.00101 -1.07611 D52 1.04921 0.00000 0.00000 -0.00106 -0.00105 1.04816 D53 -0.98792 0.00000 0.00000 -0.00107 -0.00107 -0.98900 D54 1.02850 0.00000 0.00000 -0.00106 -0.00106 1.02744 D55 -3.13037 0.00001 0.00000 -0.00110 -0.00110 -3.13147 D56 1.03851 0.00000 0.00000 -0.00092 -0.00092 1.03759 D57 3.05493 0.00000 0.00000 -0.00090 -0.00090 3.05403 D58 -1.10394 0.00000 0.00000 -0.00095 -0.00095 -1.10488 D59 1.14608 -0.00001 0.00000 -0.00015 -0.00015 1.14593 D60 -3.09377 -0.00001 0.00000 -0.00023 -0.00023 -3.09400 D61 -0.98799 -0.00001 0.00000 -0.00015 -0.00015 -0.98814 D62 -0.99550 0.00000 0.00000 -0.00026 -0.00026 -0.99576 D63 1.04784 0.00000 0.00000 -0.00034 -0.00034 1.04750 D64 -3.12956 0.00000 0.00000 -0.00026 -0.00026 -3.12982 D65 -3.01320 0.00000 0.00000 -0.00020 -0.00020 -3.01340 D66 -0.96986 0.00000 0.00000 -0.00028 -0.00028 -0.97014 D67 1.13592 0.00000 0.00000 -0.00019 -0.00019 1.13572 D68 1.39015 -0.00002 0.00000 0.00052 0.00052 1.39067 D69 -2.81872 -0.00001 0.00000 0.00045 0.00045 -2.81827 D70 -0.77862 0.00000 0.00000 0.00040 0.00040 -0.77822 D71 -0.76187 -0.00001 0.00000 0.00047 0.00047 -0.76140 D72 1.31246 0.00000 0.00000 0.00039 0.00039 1.31285 D73 -2.93063 0.00000 0.00000 0.00034 0.00034 -2.93029 D74 -2.78181 -0.00001 0.00000 0.00051 0.00051 -2.78130 D75 -0.70749 -0.00001 0.00000 0.00044 0.00044 -0.70705 D76 1.33261 0.00000 0.00000 0.00039 0.00039 1.33300 D77 -2.88070 -0.00001 0.00000 0.00000 0.00000 -2.88070 D78 1.33035 0.00000 0.00000 0.00008 0.00008 1.33043 D79 -0.75461 -0.00001 0.00000 -0.00002 -0.00001 -0.75462 D80 1.31103 0.00000 0.00000 -0.00002 -0.00002 1.31101 D81 -0.76110 0.00001 0.00000 0.00006 0.00006 -0.76104 D82 -2.84606 0.00000 0.00000 -0.00004 -0.00003 -2.84610 D83 -0.76639 -0.00001 0.00000 -0.00003 -0.00003 -0.76642 D84 -2.83852 0.00000 0.00000 0.00005 0.00005 -2.83847 D85 1.35971 -0.00001 0.00000 -0.00004 -0.00004 1.35967 D86 -3.13935 -0.00003 0.00000 -0.00026 -0.00027 -3.13962 D87 -1.07424 0.00001 0.00000 -0.00061 -0.00061 -1.07485 D88 1.03872 -0.00002 0.00000 -0.00046 -0.00047 1.03825 D89 -1.03148 -0.00002 0.00000 -0.00030 -0.00030 -1.03178 D90 1.03363 0.00001 0.00000 -0.00065 -0.00065 1.03298 D91 -3.13659 -0.00002 0.00000 -0.00050 -0.00050 -3.13709 D92 1.04689 -0.00002 0.00000 -0.00041 -0.00042 1.04648 D93 3.11201 0.00002 0.00000 -0.00077 -0.00077 3.11124 D94 -1.05822 -0.00002 0.00000 -0.00062 -0.00062 -1.05884 D95 -2.20144 0.00000 0.00000 0.00421 0.00421 -2.19723 D96 -2.48638 0.00017 0.00000 0.00810 0.00811 -2.47826 D97 1.98989 -0.00005 0.00000 0.00438 0.00438 1.99427 D98 1.70496 0.00012 0.00000 0.00827 0.00828 1.71324 D99 -0.07272 -0.00003 0.00000 0.00440 0.00440 -0.06832 D100 -0.35765 0.00014 0.00000 0.00830 0.00831 -0.34935 D101 -0.70063 0.00003 0.00000 0.00042 0.00042 -0.70021 D102 2.23777 0.00007 0.00000 -0.00647 -0.00647 2.23129 D103 2.43987 -0.00003 0.00000 -0.00777 -0.00777 2.43210 D104 1.96142 0.00014 0.00000 -0.00554 -0.00554 1.95587 D105 -2.83590 -0.00001 0.00000 0.00065 0.00066 -2.83524 D106 0.10250 0.00003 0.00000 -0.00624 -0.00624 0.09626 D107 0.30461 -0.00007 0.00000 -0.00754 -0.00753 0.29707 D108 -0.17385 0.00010 0.00000 -0.00531 -0.00531 -0.17916 D109 1.41282 0.00000 0.00000 0.00070 0.00070 1.41352 D110 -1.93196 0.00004 0.00000 -0.00619 -0.00619 -1.93815 D111 -1.72986 -0.00005 0.00000 -0.00749 -0.00749 -1.73735 D112 -2.20831 0.00012 0.00000 -0.00526 -0.00526 -2.21358 D113 0.04675 0.00003 0.00000 -0.00788 -0.00787 0.03888 D114 0.06352 0.00002 0.00000 -0.00387 -0.00387 0.05965 D115 0.99099 0.00009 0.00000 -0.01138 -0.01140 0.97959 D116 0.24843 -0.00008 0.00000 -0.00571 -0.00572 0.24271 D117 -0.30396 0.00004 0.00000 -0.00909 -0.00909 -0.31304 D118 2.85632 0.00003 0.00000 -0.00459 -0.00459 2.85172 D119 3.07139 0.00000 0.00000 -0.00134 -0.00134 3.07005 D120 -0.05152 -0.00001 0.00000 0.00315 0.00315 -0.04837 D121 2.96555 -0.00006 0.00000 -0.01267 -0.01267 2.95288 D122 -0.17380 0.00006 0.00000 0.00423 0.00423 -0.16957 D123 2.53104 0.00002 0.00000 0.00613 0.00613 2.53717 D124 -0.48854 0.00007 0.00000 -0.00628 -0.00628 -0.49483 D125 3.09103 -0.00002 0.00000 -0.00104 -0.00104 3.08999 D126 2.46435 0.00002 0.00000 0.00155 0.00155 2.46590 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.033720 0.001800 NO RMS Displacement 0.003871 0.001200 NO Predicted change in Energy=-3.365627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970696 0.994885 -0.386008 2 6 0 0.009387 0.037610 -0.468745 3 6 0 0.463321 -1.378074 -0.726724 4 1 0 1.024913 -1.417930 -1.668718 5 1 0 -0.432056 -1.979391 -0.868711 6 6 0 1.311822 -1.965311 0.416401 7 1 0 1.230411 -3.057139 0.369134 8 1 0 0.876345 -1.662324 1.377709 9 6 0 2.794700 -1.588543 0.366800 10 1 0 3.318569 -2.092823 1.187815 11 1 0 3.223997 -1.982997 -0.565500 12 6 0 3.081928 -0.087101 0.437930 13 1 0 2.782724 0.315714 1.414926 14 1 0 4.163110 0.071415 0.345689 15 6 0 2.382179 0.720721 -0.659182 16 1 0 2.863322 1.696348 -0.768782 17 1 0 2.483547 0.219859 -1.628247 18 6 0 0.691626 2.327991 0.155597 19 1 0 1.461693 2.559059 0.900424 20 1 0 0.779611 3.066650 -0.651591 21 6 0 -0.689639 2.382730 0.783578 22 1 0 -0.983125 3.425042 0.938157 23 1 0 -0.682642 1.885830 1.760764 24 6 0 -1.665897 1.661380 -0.137701 25 1 0 -2.678883 1.674368 0.269870 26 1 0 -1.702620 2.172397 -1.111458 27 7 0 -1.265165 0.275019 -0.328409 28 6 0 -2.852374 -1.091719 0.076186 29 8 0 -3.784405 -0.399321 -0.154338 30 8 0 -2.313910 -2.090418 0.415495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359168 0.000000 3 C 2.450399 1.508897 0.000000 4 H 2.733123 2.142388 1.097418 0.000000 5 H 3.323708 2.103126 1.087861 1.754425 0.000000 6 C 3.085934 2.547845 1.539979 2.174780 2.166293 7 H 4.129963 3.430804 2.146763 2.623372 2.336150 8 H 3.190668 2.655332 2.163337 3.059824 2.618941 9 C 3.250818 3.331739 2.583684 2.702701 3.477242 10 H 4.186092 4.270085 3.511234 3.725067 4.278943 11 H 3.738631 3.798149 2.830770 2.524354 3.668607 12 C 2.511348 3.205951 3.143268 3.231158 4.199543 13 H 2.643498 3.364069 3.582627 3.950226 4.562600 14 H 3.402893 4.232949 4.115765 4.015503 5.176497 15 C 1.463582 2.476499 2.844560 2.726750 3.905692 16 H 2.054410 3.314571 3.900493 3.726709 4.937668 17 H 2.105360 2.738454 2.729002 2.193537 3.730193 18 C 1.465738 2.470040 3.816481 4.179848 4.567867 19 H 2.083897 3.215824 4.375543 4.754756 5.226247 20 H 2.097441 3.130776 4.456597 4.605016 5.194017 21 C 2.459829 2.748915 4.213547 4.837195 4.671671 22 H 3.387697 3.799888 5.285259 5.855116 5.725063 23 H 2.852357 2.977504 4.260739 5.058845 4.681545 24 C 2.730842 2.356437 3.757499 4.366534 3.913049 25 H 3.769788 3.232851 4.492666 5.199859 4.437855 26 H 3.009888 2.810935 4.176740 4.543172 4.348632 27 N 2.349595 1.304047 2.424672 3.147532 2.463404 28 C 4.379887 3.124422 3.423521 4.264324 2.745675 29 O 4.960693 3.831790 4.396449 5.143972 3.774281 30 O 4.577132 3.272322 3.086277 3.992984 2.280984 6 7 8 9 10 6 C 0.000000 7 H 1.095879 0.000000 8 H 1.097978 1.757298 0.000000 9 C 1.530798 2.145643 2.169670 0.000000 10 H 2.153688 2.441424 2.487136 1.096723 0.000000 11 H 2.149618 2.449839 3.064371 1.099579 1.759296 12 C 2.580971 3.500568 2.868643 1.530323 2.154356 13 H 2.892003 3.857396 2.747418 2.173685 2.477854 14 H 3.504724 4.288254 3.856649 2.151383 2.471103 15 C 3.085014 4.081205 3.477840 2.560374 3.493459 16 H 4.149645 5.153338 4.453783 3.476315 4.288745 17 H 3.213798 4.037153 3.893776 2.710600 3.738445 18 C 4.345699 5.416227 4.177355 4.450480 5.244988 19 H 4.552655 5.646011 4.288416 4.389108 5.017030 20 H 5.171507 6.224620 5.146904 5.173831 6.037374 21 C 4.800638 5.783644 4.378100 5.299560 6.021604 22 H 5.881744 6.873296 5.434347 6.303527 7.000981 23 H 4.540538 5.479904 3.894428 5.109434 5.671652 24 C 4.725117 5.559668 4.450446 5.541972 6.379336 25 H 5.403190 6.138371 5.000047 6.373077 7.141693 26 H 5.342456 6.175991 5.249009 6.046139 6.977900 27 N 3.494951 4.221107 3.354132 4.520916 5.377381 28 C 4.268424 4.540686 3.990350 5.676332 6.349682 29 O 5.361866 5.699685 5.066057 6.706002 7.424390 30 O 3.627890 3.674086 3.359590 5.133434 5.685182 11 12 13 14 15 11 H 0.000000 12 C 2.149762 0.000000 13 H 3.066086 1.098319 0.000000 14 H 2.435735 1.096626 1.763070 0.000000 15 C 2.833289 1.531627 2.150905 2.145479 0.000000 16 H 3.702565 2.164401 2.584806 2.360487 1.093324 17 H 2.555440 2.172872 3.059346 2.596034 1.095548 18 C 5.051485 3.409681 3.163520 4.144813 2.470860 19 H 5.087722 3.137072 2.653758 3.713995 2.580533 20 H 5.610826 4.053870 3.981281 4.627533 2.841067 21 C 6.016322 4.521532 4.090044 5.392875 3.778875 22 H 7.014823 5.395371 4.906816 6.171026 4.603272 23 H 5.970021 4.451329 3.820160 5.364312 4.075137 24 C 6.113555 5.092188 4.900173 6.061269 4.188520 25 H 6.994152 6.026439 5.743365 7.027665 5.233252 26 H 6.468146 5.513422 5.472494 6.398764 4.358611 27 N 5.030648 4.428953 4.407525 5.473758 3.689333 28 C 6.174822 6.029598 5.960488 7.116356 5.588045 29 O 7.196860 6.898898 6.789775 7.977131 6.287776 30 O 5.625149 5.755767 5.723985 6.828629 5.577695 16 17 18 19 20 16 H 0.000000 17 H 1.750123 0.000000 18 C 2.443300 3.292006 0.000000 19 H 2.344160 3.593080 1.095976 0.000000 20 H 2.496661 3.458536 1.097685 1.769643 0.000000 21 C 3.937572 4.534757 1.518304 2.161706 2.164752 22 H 4.549415 5.373773 2.149584 2.593932 2.400621 23 H 4.359859 4.928043 2.158860 2.406573 3.058101 24 C 4.573108 4.638706 2.467450 3.415458 2.866946 25 H 5.638734 5.689387 3.435202 4.280730 3.840407 26 H 4.603463 4.647952 2.713309 3.769622 2.678178 27 N 4.388452 3.968055 2.877149 3.763326 3.475451 28 C 6.415331 5.753033 4.925511 5.711280 5.568933 29 O 6.997260 6.468618 5.250632 6.114416 5.752431 30 O 6.522717 5.703495 5.350058 6.008991 6.107692 21 22 23 24 25 21 C 0.000000 22 H 1.093820 0.000000 23 H 1.096290 1.770917 0.000000 24 C 1.523870 2.175811 2.149730 0.000000 25 H 2.173192 2.527264 2.500492 1.091982 0.000000 26 H 2.159057 2.507531 3.061394 1.100313 1.763289 27 N 2.451569 3.406814 2.701608 1.455662 2.077190 28 C 4.153267 4.963690 4.051091 3.005500 2.778282 29 O 4.265802 4.864819 4.302379 2.955476 2.387952 30 O 4.773133 5.697760 4.503480 3.847328 3.785238 26 27 28 29 30 26 H 0.000000 27 N 2.098708 0.000000 28 C 3.658809 2.133285 0.000000 29 O 3.444363 2.613734 1.183740 0.000000 30 O 4.569119 2.692313 1.184261 2.312332 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970390 0.994558 -0.385620 2 6 0 0.006677 0.039608 -0.467260 3 6 0 0.456338 -1.375972 -0.733173 4 1 0 1.013045 -1.413233 -1.678169 5 1 0 -0.441002 -1.974867 -0.872983 6 6 0 1.309419 -1.969510 0.403269 7 1 0 1.225491 -3.060971 0.352079 8 1 0 0.879472 -1.669457 1.367981 9 6 0 2.792809 -1.595612 0.347608 10 1 0 3.319795 -2.104240 1.163931 11 1 0 3.216531 -1.987233 -0.588429 12 6 0 3.083526 -0.095061 0.423239 13 1 0 2.790139 0.304475 1.403340 14 1 0 4.164553 0.061586 0.326119 15 6 0 2.379889 0.718570 -0.667073 16 1 0 2.862503 1.693629 -0.775246 17 1 0 2.475279 0.221365 -1.638625 18 6 0 0.696861 2.326069 0.162694 19 1 0 1.471189 2.552576 0.904498 20 1 0 0.782278 3.067755 -0.641991 21 6 0 -0.681073 2.381159 0.797919 22 1 0 -0.971593 3.423451 0.958133 23 1 0 -0.670139 1.880355 1.773075 24 6 0 -1.663509 1.665503 -0.121230 25 1 0 -2.674379 1.678960 0.291547 26 1 0 -1.704121 2.180471 -1.092749 27 7 0 -1.266646 0.279088 -0.319487 28 6 0 -2.854623 -1.085969 0.087760 29 8 0 -3.786369 -0.390734 -0.135257 30 8 0 -2.316523 -2.087122 0.420347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0197853 0.5466767 0.3852702 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.7054497139 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.6806002536 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512110363 A.U. after 10 cycles Convg = 0.9408D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002768 -0.000001390 0.000000080 2 6 0.000008913 -0.000031351 0.000013918 3 6 0.000014089 0.000000959 -0.000009266 4 1 0.000003272 0.000007848 -0.000000085 5 1 -0.000014671 -0.000011373 0.000019668 6 6 -0.000005283 -0.000007678 0.000004168 7 1 -0.000002332 -0.000000279 0.000003976 8 1 -0.000001199 0.000000668 0.000002342 9 6 -0.000002602 0.000003139 -0.000001698 10 1 -0.000001861 -0.000001002 0.000002834 11 1 -0.000000951 -0.000001146 0.000002299 12 6 0.000000201 -0.000007329 -0.000001084 13 1 -0.000000240 -0.000001509 -0.000000670 14 1 -0.000000726 -0.000001628 0.000000408 15 6 -0.000002678 -0.000007647 0.000004313 16 1 -0.000001019 -0.000003941 -0.000000753 17 1 -0.000001507 -0.000004650 -0.000001386 18 6 0.000001463 -0.000003846 -0.000001589 19 1 0.000006555 -0.000002242 -0.000002179 20 1 0.000002421 -0.000000815 -0.000004642 21 6 0.000005059 -0.000006868 -0.000000974 22 1 0.000003776 0.000002266 -0.000003644 23 1 0.000001718 0.000003506 0.000000461 24 6 -0.000005241 0.000001637 0.000023540 25 1 -0.000019513 0.000014522 -0.000004201 26 1 0.000001599 0.000004991 0.000000287 27 7 0.000017842 0.000050042 -0.000059097 28 6 -0.000026575 -0.000029199 0.000044211 29 8 0.000062666 -0.000047966 0.000007037 30 8 -0.000040410 0.000082282 -0.000038276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082282 RMS 0.000018298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062882 RMS 0.000007828 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.00868 -0.00005 0.00029 0.00156 0.00229 Eigenvalues --- 0.00367 0.00432 0.00445 0.00511 0.00546 Eigenvalues --- 0.00971 0.01006 0.01640 0.01866 0.02213 Eigenvalues --- 0.02241 0.02700 0.03043 0.03443 0.03460 Eigenvalues --- 0.03878 0.03931 0.03951 0.04008 0.04116 Eigenvalues --- 0.04395 0.04492 0.04526 0.04611 0.04912 Eigenvalues --- 0.05073 0.05517 0.05702 0.06172 0.06457 Eigenvalues --- 0.06689 0.07029 0.07634 0.07708 0.07890 Eigenvalues --- 0.08158 0.08637 0.08871 0.09150 0.09356 Eigenvalues --- 0.10668 0.10905 0.11467 0.12807 0.15420 Eigenvalues --- 0.16156 0.16848 0.20297 0.21295 0.22586 Eigenvalues --- 0.23624 0.25781 0.26424 0.26667 0.28042 Eigenvalues --- 0.28705 0.29450 0.29894 0.30855 0.32021 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35297 0.36027 Eigenvalues --- 0.40363 0.48698 0.61908 0.708701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 R34 D48 R31 1 0.57692 0.28051 0.26734 -0.26625 0.26235 A72 R9 A67 R10 D115 1 0.25379 0.23066 -0.17228 0.17107 -0.15964 RFO step: Lambda0=1.318971796D-08 Lambda=-4.76782524D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.01675046 RMS(Int)= 0.00066570 Iteration 2 RMS(Cart)= 0.00048079 RMS(Int)= 0.00026295 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56845 -0.00001 0.00000 -0.00058 -0.00068 2.56777 R2 2.76577 -0.00001 0.00000 -0.00018 -0.00014 2.76563 R3 2.76984 0.00000 0.00000 0.00045 0.00049 2.77034 R4 2.85140 0.00000 0.00000 0.00038 0.00056 2.85197 R5 2.46429 0.00000 0.00000 -0.00024 -0.00013 2.46416 R6 2.07382 0.00000 0.00000 0.00016 0.00016 2.07398 R7 2.05576 0.00001 0.00000 0.00084 0.00089 2.05665 R8 2.91014 0.00000 0.00000 -0.00020 -0.00022 2.90992 R9 5.18857 0.00000 0.00000 -0.00432 -0.00542 5.18315 R10 4.31043 0.00000 0.00000 0.04039 0.04099 4.35142 R11 2.07091 0.00000 0.00000 -0.00003 -0.00003 2.07088 R12 2.07488 0.00000 0.00000 -0.00027 -0.00027 2.07461 R13 2.89279 0.00000 0.00000 0.00018 0.00020 2.89298 R14 2.07251 0.00000 0.00000 0.00004 0.00004 2.07255 R15 2.07790 0.00000 0.00000 -0.00001 -0.00001 2.07789 R16 2.89189 -0.00001 0.00000 0.00021 0.00034 2.89223 R17 2.07552 0.00000 0.00000 0.00006 0.00006 2.07558 R18 2.07232 0.00000 0.00000 -0.00001 -0.00001 2.07231 R19 2.89435 0.00000 0.00000 -0.00005 0.00000 2.89435 R20 2.06608 0.00000 0.00000 0.00002 0.00002 2.06610 R21 2.07029 0.00000 0.00000 0.00010 0.00010 2.07039 R22 2.07109 0.00000 0.00000 0.00009 0.00009 2.07118 R23 2.07432 0.00000 0.00000 0.00002 0.00002 2.07434 R24 2.86918 0.00001 0.00000 0.00050 0.00053 2.86971 R25 2.06702 0.00000 0.00000 0.00001 0.00001 2.06703 R26 2.07169 0.00000 0.00000 -0.00004 -0.00004 2.07165 R27 2.87970 0.00000 0.00000 0.00045 0.00053 2.88023 R28 2.06355 0.00002 0.00000 0.00114 0.00143 2.06498 R29 2.07929 0.00000 0.00000 0.00001 0.00001 2.07930 R30 2.75080 0.00000 0.00000 -0.00030 -0.00038 2.75042 R31 5.25019 0.00000 0.00000 -0.00362 -0.00412 5.24607 R32 4.51258 0.00001 0.00000 0.02207 0.02268 4.53525 R33 4.03132 0.00003 0.00000 -0.00370 -0.00417 4.02715 R34 4.93924 -0.00002 0.00000 0.00161 0.00181 4.94105 R35 5.08774 -0.00002 0.00000 -0.00755 -0.00773 5.08000 R36 2.23694 -0.00006 0.00000 0.00108 0.00117 2.23812 R37 2.23793 -0.00006 0.00000 0.00075 0.00188 2.23981 A1 2.13981 0.00000 0.00000 -0.00025 -0.00044 2.13937 A2 2.12752 0.00000 0.00000 -0.00034 -0.00040 2.12712 A3 2.00751 0.00000 0.00000 0.00070 0.00096 2.00847 A4 2.04703 0.00000 0.00000 0.00116 0.00138 2.04841 A5 2.16097 -0.00001 0.00000 -0.00053 -0.00020 2.16078 A6 2.07515 0.00001 0.00000 -0.00062 -0.00117 2.07398 A7 1.91217 0.00000 0.00000 -0.00102 -0.00077 1.91140 A8 1.86849 -0.00001 0.00000 -0.00077 -0.00130 1.86719 A9 1.97862 0.00000 0.00000 0.00089 0.00078 1.97940 A10 1.86407 0.00001 0.00000 -0.00011 -0.00013 1.86393 A11 1.91916 0.00000 0.00000 -0.00022 -0.00034 1.91882 A12 1.91729 0.00000 0.00000 0.00117 0.00169 1.91898 A13 2.09660 0.00001 0.00000 -0.01057 -0.01061 2.08599 A14 2.25553 0.00000 0.00000 -0.04445 -0.04493 2.21060 A15 1.88280 0.00000 0.00000 -0.00025 -0.00028 1.88253 A16 1.90302 0.00000 0.00000 0.00038 0.00046 1.90348 A17 1.99965 -0.00001 0.00000 -0.00032 -0.00041 1.99924 A18 1.85796 0.00000 0.00000 0.00008 0.00006 1.85802 A19 1.89208 0.00000 0.00000 0.00025 0.00035 1.89243 A20 1.92267 0.00000 0.00000 -0.00011 -0.00016 1.92250 A21 1.90211 0.00000 0.00000 0.00000 0.00004 1.90215 A22 1.89376 0.00000 0.00000 0.00018 0.00017 1.89393 A23 2.00621 0.00000 0.00000 0.00005 -0.00001 2.00621 A24 1.85801 0.00000 0.00000 -0.00003 -0.00004 1.85798 A25 1.90358 0.00000 0.00000 -0.00038 -0.00041 1.90317 A26 1.89451 0.00000 0.00000 0.00018 0.00025 1.89476 A27 1.92842 0.00000 0.00000 -0.00015 -0.00020 1.92822 A28 1.89965 0.00000 0.00000 0.00004 0.00000 1.89965 A29 1.98060 0.00000 0.00000 0.00019 0.00033 1.98093 A30 1.86543 0.00000 0.00000 0.00009 0.00011 1.86554 A31 1.89577 0.00000 0.00000 -0.00012 -0.00018 1.89559 A32 1.89014 0.00000 0.00000 -0.00005 -0.00007 1.89007 A33 1.98855 0.00000 0.00000 0.00000 -0.00002 1.98853 A34 1.85039 0.00000 0.00000 0.00014 0.00015 1.85054 A35 1.91768 0.00000 0.00000 -0.00044 -0.00043 1.91725 A36 1.91920 0.00000 0.00000 0.00025 0.00028 1.91948 A37 1.92859 0.00000 0.00000 -0.00015 -0.00016 1.92842 A38 1.85310 0.00000 0.00000 0.00022 0.00022 1.85332 A39 1.88504 -0.00001 0.00000 -0.00025 -0.00020 1.88484 A40 1.90186 0.00000 0.00000 -0.00044 -0.00039 1.90147 A41 1.93781 0.00000 0.00000 0.00032 0.00017 1.93798 A42 1.87712 0.00000 0.00000 0.00003 0.00001 1.87713 A43 1.92893 0.00000 0.00000 0.00049 0.00048 1.92941 A44 1.93137 0.00000 0.00000 -0.00018 -0.00009 1.93128 A45 1.91442 0.00000 0.00000 -0.00022 -0.00018 1.91424 A46 1.92466 0.00000 0.00000 0.00053 0.00038 1.92504 A47 1.89199 0.00000 0.00000 -0.00085 -0.00066 1.89133 A48 1.88353 0.00000 0.00000 0.00013 0.00016 1.88369 A49 1.94402 0.00000 0.00000 0.00035 0.00029 1.94431 A50 1.90542 0.00000 0.00000 0.00008 0.00003 1.90545 A51 1.94230 0.00001 0.00000 0.00119 0.00116 1.94347 A52 1.91406 0.00000 0.00000 -0.00071 -0.00069 1.91337 A53 1.93229 -0.00001 0.00000 -0.00101 -0.00093 1.93136 A54 1.86902 0.00000 0.00000 0.00059 0.00077 1.86980 A55 1.89189 0.00000 0.00000 -0.00004 -0.00028 1.89161 A56 1.91300 0.00000 0.00000 0.00003 0.00002 1.91302 A57 1.59086 0.00000 0.00000 0.00145 0.00101 1.59188 A58 1.93139 -0.00001 0.00000 0.00373 0.00342 1.93482 A59 2.04491 0.00002 0.00000 0.00009 -0.00016 2.04475 A60 2.25359 -0.00001 0.00000 -0.01155 -0.01198 2.24162 A61 2.69574 -0.00002 0.00000 -0.01125 -0.01173 2.68402 A62 1.82400 0.00000 0.00000 -0.01271 -0.01341 1.81059 A63 1.96113 -0.00001 0.00000 0.00186 0.00147 1.96261 A64 1.54244 0.00001 0.00000 0.01070 0.01079 1.55323 A65 2.33689 -0.00002 0.00000 -0.00920 -0.00992 2.32697 A66 0.90138 -0.00002 0.00000 0.00106 0.00133 0.90271 A67 1.86588 0.00000 0.00000 0.00085 0.00051 1.86640 A68 1.03096 0.00000 0.00000 0.00030 0.00003 1.03099 A69 2.52551 -0.00001 0.00000 -0.03015 -0.03069 2.49482 A70 0.83510 0.00000 0.00000 0.00084 0.00089 0.83600 A71 2.48363 0.00000 0.00000 -0.01575 -0.01619 2.46744 A72 2.70707 0.00000 0.00000 0.00035 0.00032 2.70738 A73 0.85206 0.00001 0.00000 -0.00172 -0.00184 0.85022 A74 1.02430 0.00000 0.00000 -0.00315 -0.00368 1.02062 D1 0.10205 0.00000 0.00000 0.00415 0.00423 0.10628 D2 -3.04901 0.00000 0.00000 0.00641 0.00640 -3.04261 D3 -2.89415 0.00001 0.00000 0.00309 0.00311 -2.89104 D4 0.23797 0.00000 0.00000 0.00534 0.00528 0.24326 D5 -1.27652 0.00000 0.00000 -0.00148 -0.00145 -1.27797 D6 2.89363 0.00000 0.00000 -0.00189 -0.00189 2.89174 D7 0.89822 0.00000 0.00000 -0.00201 -0.00202 0.89620 D8 1.72891 0.00000 0.00000 -0.00056 -0.00050 1.72841 D9 -0.38412 0.00000 0.00000 -0.00097 -0.00094 -0.38506 D10 -2.37954 0.00000 0.00000 -0.00109 -0.00107 -2.38061 D11 2.27621 0.00000 0.00000 -0.00430 -0.00427 2.27194 D12 -1.97277 0.00000 0.00000 -0.00462 -0.00457 -1.97734 D13 0.15878 0.00000 0.00000 -0.00493 -0.00484 0.15394 D14 -0.73027 0.00000 0.00000 -0.00522 -0.00521 -0.73549 D15 1.30393 0.00000 0.00000 -0.00555 -0.00552 1.29842 D16 -2.84771 0.00000 0.00000 -0.00586 -0.00578 -2.85349 D17 -1.02099 0.00000 0.00000 -0.00335 -0.00327 -1.02426 D18 -3.03617 0.00000 0.00000 -0.00228 -0.00203 -3.03820 D19 1.12994 0.00000 0.00000 -0.00377 -0.00374 1.12620 D20 2.12959 0.00000 0.00000 -0.00549 -0.00534 2.12425 D21 0.11441 0.00000 0.00000 -0.00442 -0.00410 0.11031 D22 -2.00267 0.00000 0.00000 -0.00591 -0.00581 -2.00847 D23 0.05402 -0.00001 0.00000 -0.00110 -0.00121 0.05281 D24 -2.83635 0.00000 0.00000 0.04888 0.04881 -2.78753 D25 -3.06606 0.00000 0.00000 0.05513 0.05500 -3.01106 D26 -2.73281 0.00000 0.00000 0.04853 0.04859 -2.68422 D27 -3.09718 -0.00001 0.00000 0.00120 0.00101 -3.09618 D28 0.29563 0.00000 0.00000 0.05118 0.05103 0.34666 D29 0.06592 0.00000 0.00000 0.05743 0.05722 0.12313 D30 0.39916 -0.00001 0.00000 0.05083 0.05081 0.44998 D31 -0.35760 0.00000 0.00000 -0.02885 -0.02930 -0.38690 D32 -0.85795 0.00001 0.00000 -0.03787 -0.03687 -0.89482 D33 -2.40465 0.00000 0.00000 -0.02722 -0.02770 -2.43235 D34 -2.90499 0.00001 0.00000 -0.03624 -0.03528 -2.94027 D35 1.79778 0.00000 0.00000 -0.02754 -0.02815 1.76963 D36 1.29743 0.00001 0.00000 -0.03656 -0.03572 1.26171 D37 2.72244 0.00000 0.00000 0.00109 0.00096 2.72340 D38 0.71147 0.00000 0.00000 0.00094 0.00080 0.71227 D39 -1.45207 0.00000 0.00000 0.00102 0.00095 -1.45113 D40 -1.41367 0.00000 0.00000 0.00023 0.00026 -1.41341 D41 2.85855 0.00000 0.00000 0.00008 0.00010 2.85865 D42 0.69500 0.00000 0.00000 0.00016 0.00025 0.69525 D43 0.63300 0.00001 0.00000 0.00066 0.00091 0.63391 D44 -1.37796 0.00000 0.00000 0.00051 0.00074 -1.37722 D45 2.74168 0.00001 0.00000 0.00059 0.00089 2.74257 D46 0.41650 0.00000 0.00000 0.05645 0.05708 0.47358 D47 0.39855 0.00000 0.00000 0.04182 0.04239 0.44094 D48 1.45149 0.00001 0.00000 0.09291 0.09182 1.54332 D49 0.84043 -0.00001 0.00000 0.04640 0.04573 0.88616 D50 -3.09255 0.00000 0.00000 0.00067 0.00069 -3.09186 D51 -1.07611 0.00000 0.00000 0.00073 0.00076 -1.07535 D52 1.04816 0.00000 0.00000 0.00114 0.00121 1.04937 D53 -0.98900 0.00000 0.00000 0.00032 0.00033 -0.98867 D54 1.02744 0.00000 0.00000 0.00038 0.00040 1.02784 D55 -3.13147 0.00000 0.00000 0.00079 0.00085 -3.13063 D56 1.03759 0.00000 0.00000 0.00049 0.00052 1.03811 D57 3.05403 0.00000 0.00000 0.00055 0.00059 3.05462 D58 -1.10488 0.00000 0.00000 0.00096 0.00104 -1.10385 D59 1.14593 0.00000 0.00000 -0.00068 -0.00067 1.14525 D60 -3.09400 0.00000 0.00000 -0.00064 -0.00065 -3.09465 D61 -0.98814 0.00000 0.00000 -0.00055 -0.00053 -0.98866 D62 -0.99576 0.00000 0.00000 -0.00042 -0.00039 -0.99615 D63 1.04750 0.00000 0.00000 -0.00038 -0.00037 1.04713 D64 -3.12982 0.00000 0.00000 -0.00029 -0.00025 -3.13007 D65 -3.01340 0.00000 0.00000 -0.00028 -0.00027 -3.01366 D66 -0.97014 0.00000 0.00000 -0.00024 -0.00024 -0.97038 D67 1.13572 0.00000 0.00000 -0.00015 -0.00012 1.13560 D68 1.39067 0.00000 0.00000 -0.00066 -0.00069 1.38998 D69 -2.81827 0.00000 0.00000 -0.00030 -0.00031 -2.81858 D70 -0.77822 0.00000 0.00000 0.00003 0.00002 -0.77820 D71 -0.76140 0.00000 0.00000 -0.00051 -0.00053 -0.76193 D72 1.31285 0.00000 0.00000 -0.00015 -0.00015 1.31269 D73 -2.93029 0.00000 0.00000 0.00018 0.00018 -2.93011 D74 -2.78130 0.00000 0.00000 -0.00053 -0.00053 -2.78182 D75 -0.70705 0.00000 0.00000 -0.00017 -0.00015 -0.70720 D76 1.33300 0.00000 0.00000 0.00016 0.00019 1.33319 D77 -2.88070 0.00000 0.00000 0.00162 0.00156 -2.87914 D78 1.33043 0.00000 0.00000 0.00126 0.00124 1.33167 D79 -0.75462 -0.00001 0.00000 0.00137 0.00139 -0.75323 D80 1.31101 0.00000 0.00000 0.00140 0.00138 1.31239 D81 -0.76104 0.00000 0.00000 0.00105 0.00106 -0.75998 D82 -2.84610 0.00000 0.00000 0.00115 0.00121 -2.84488 D83 -0.76642 0.00000 0.00000 0.00116 0.00112 -0.76530 D84 -2.83847 0.00000 0.00000 0.00081 0.00080 -2.83767 D85 1.35967 0.00000 0.00000 0.00091 0.00095 1.36061 D86 -3.13962 0.00000 0.00000 0.00203 0.00171 -3.13791 D87 -1.07485 0.00000 0.00000 0.00305 0.00294 -1.07191 D88 1.03825 -0.00001 0.00000 0.00197 0.00191 1.04017 D89 -1.03178 0.00000 0.00000 0.00142 0.00124 -1.03055 D90 1.03298 0.00000 0.00000 0.00243 0.00247 1.03545 D91 -3.13709 0.00000 0.00000 0.00136 0.00144 -3.13566 D92 1.04648 0.00000 0.00000 0.00185 0.00163 1.04811 D93 3.11124 0.00000 0.00000 0.00286 0.00287 3.11411 D94 -1.05884 0.00000 0.00000 0.00179 0.00184 -1.05700 D95 -2.19723 0.00001 0.00000 0.03399 0.03409 -2.16314 D96 -2.47826 0.00001 0.00000 0.03478 0.03498 -2.44328 D97 1.99427 0.00000 0.00000 0.03380 0.03378 2.02805 D98 1.71324 0.00001 0.00000 0.03459 0.03467 1.74791 D99 -0.06832 0.00000 0.00000 0.03346 0.03348 -0.03483 D100 -0.34935 0.00001 0.00000 0.03425 0.03437 -0.31497 D101 -0.70021 0.00001 0.00000 -0.00263 -0.00238 -0.70259 D102 2.23129 0.00000 0.00000 -0.04632 -0.04649 2.18480 D103 2.43210 0.00000 0.00000 -0.02710 -0.02741 2.40469 D104 1.95587 0.00001 0.00000 -0.07039 -0.07028 1.88559 D105 -2.83524 0.00000 0.00000 -0.00344 -0.00305 -2.83829 D106 0.09626 -0.00001 0.00000 -0.04713 -0.04717 0.04910 D107 0.29707 0.00000 0.00000 -0.02791 -0.02808 0.26899 D108 -0.17916 0.00001 0.00000 -0.07120 -0.07095 -0.25011 D109 1.41352 0.00000 0.00000 -0.00414 -0.00383 1.40970 D110 -1.93815 -0.00001 0.00000 -0.04783 -0.04794 -1.98610 D111 -1.73735 0.00000 0.00000 -0.02861 -0.02886 -1.76621 D112 -2.21358 0.00001 0.00000 -0.07190 -0.07173 -2.28530 D113 0.03888 0.00000 0.00000 -0.04612 -0.04619 -0.00732 D114 0.05965 0.00000 0.00000 -0.02920 -0.02923 0.03043 D115 0.97959 0.00000 0.00000 -0.00112 -0.00166 0.97793 D116 0.24271 0.00000 0.00000 -0.02301 -0.02317 0.21954 D117 -0.31304 0.00000 0.00000 -0.04340 -0.04344 -0.35649 D118 2.85172 0.00000 0.00000 -0.02454 -0.02453 2.82720 D119 3.07005 0.00001 0.00000 0.00474 0.00474 3.07479 D120 -0.04837 0.00000 0.00000 0.02360 0.02366 -0.02471 D121 2.95288 -0.00001 0.00000 -0.03395 -0.03385 2.91903 D122 -0.16957 0.00000 0.00000 0.01609 0.01616 -0.15342 D123 2.53717 -0.00001 0.00000 -0.02661 -0.02669 2.51048 D124 -0.49483 0.00001 0.00000 -0.04957 -0.04943 -0.54425 D125 3.08999 0.00000 0.00000 0.00981 0.00963 3.09962 D126 2.46590 0.00000 0.00000 -0.05024 -0.05024 2.41566 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.156790 0.001800 NO RMS Displacement 0.016886 0.001200 NO Predicted change in Energy=-4.266033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.971255 0.996811 -0.385362 2 6 0 0.009852 0.041140 -0.478926 3 6 0 0.462342 -1.374974 -0.738826 4 1 0 1.027794 -1.412530 -1.678704 5 1 0 -0.434679 -1.973101 -0.887370 6 6 0 1.305469 -1.967607 0.405334 7 1 0 1.222532 -3.059093 0.353446 8 1 0 0.867165 -1.667727 1.366168 9 6 0 2.789062 -1.592415 0.362412 10 1 0 3.309557 -2.100855 1.183036 11 1 0 3.221216 -1.983240 -0.570089 12 6 0 3.077908 -0.091511 0.441715 13 1 0 2.775273 0.306922 1.419487 14 1 0 4.159634 0.066069 0.354461 15 6 0 2.383546 0.722765 -0.654047 16 1 0 2.866114 1.698427 -0.756946 17 1 0 2.488003 0.226408 -1.625160 18 6 0 0.689797 2.326993 0.162863 19 1 0 1.453442 2.551136 0.916433 20 1 0 0.787264 3.070714 -0.638582 21 6 0 -0.697706 2.380824 0.777715 22 1 0 -0.990673 3.422874 0.935074 23 1 0 -0.701631 1.878374 1.752053 24 6 0 -1.665642 1.666207 -0.157944 25 1 0 -2.684192 1.679316 0.237613 26 1 0 -1.688711 2.181616 -1.129811 27 7 0 -1.265520 0.280013 -0.349602 28 6 0 -2.829282 -1.090387 0.117454 29 8 0 -3.774630 -0.424994 -0.139999 30 8 0 -2.271377 -2.064248 0.498464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358807 0.000000 3 C 2.451386 1.509196 0.000000 4 H 2.735115 2.142155 1.097505 0.000000 5 H 3.324010 2.102761 1.088333 1.754787 0.000000 6 C 3.086207 2.548647 1.539863 2.174495 2.167770 7 H 4.130296 3.431455 2.146440 2.622732 2.337809 8 H 3.190370 2.656988 2.163466 3.059767 2.620398 9 C 3.250797 3.331720 2.583337 2.701958 3.478416 10 H 4.186056 4.270634 3.510996 3.724216 4.280444 11 H 3.738603 3.797273 2.830168 2.523061 3.669651 12 C 2.511272 3.205954 3.143586 3.231753 4.200608 13 H 2.643465 3.364842 3.582839 3.950821 4.563320 14 H 3.402849 4.232711 4.116048 4.016022 5.177651 15 C 1.463510 2.475824 2.845825 2.729005 3.906984 16 H 2.054465 3.313929 3.901825 3.729224 4.938862 17 H 2.105028 2.736678 2.730075 2.195721 3.731520 18 C 1.465999 2.469685 3.816980 4.182062 4.567083 19 H 2.084010 3.214196 4.374528 4.756738 5.223737 20 H 2.097390 3.131802 4.458673 4.608599 5.195683 21 C 2.460421 2.748437 4.213268 4.837446 4.668871 22 H 3.387992 3.799548 5.285123 5.855525 5.722498 23 H 2.853812 2.976391 4.259529 5.058760 4.676717 24 C 2.730024 2.356088 3.756929 4.364164 3.910485 25 H 3.770438 3.233407 4.492526 5.197175 4.434642 26 H 3.005559 2.808987 4.174833 4.538565 4.346614 27 N 2.349093 1.303978 2.424043 3.144918 2.460898 28 C 4.365009 3.113953 3.413062 4.266966 2.742806 29 O 4.960359 3.828114 4.383262 5.138688 3.756391 30 O 4.545976 3.254529 3.078832 4.006162 2.302674 6 7 8 9 10 6 C 0.000000 7 H 1.095862 0.000000 8 H 1.097835 1.757212 0.000000 9 C 1.530901 2.145982 2.169536 0.000000 10 H 2.153821 2.441744 2.487251 1.096745 0.000000 11 H 2.149833 2.450534 3.064343 1.099573 1.759285 12 C 2.581201 3.500965 2.868180 1.530501 2.154224 13 H 2.891767 3.857137 2.746445 2.173725 2.477652 14 H 3.504952 4.288731 3.856158 2.151535 2.470774 15 C 3.085877 4.082333 3.477806 2.560798 3.493593 16 H 4.150459 5.154448 4.453584 3.476858 4.288906 17 H 3.214808 4.038665 3.893958 2.710940 3.738591 18 C 4.345277 5.415723 4.175787 4.450674 5.244973 19 H 4.549962 5.643133 4.283082 4.388603 5.015702 20 H 5.171361 6.224799 5.145701 5.172423 6.035345 21 C 4.802107 5.784464 4.380168 5.302514 6.025603 22 H 5.883041 6.874043 5.436140 6.306144 7.004644 23 H 4.542431 5.480611 3.896776 5.114921 5.678704 24 C 4.727513 5.561612 4.455686 5.543804 6.382913 25 H 5.407917 6.142348 5.008839 6.377798 7.149024 26 H 5.342081 6.175793 5.251653 6.043218 6.976496 27 N 3.497386 4.223069 3.359450 4.522453 5.380413 28 C 4.236573 4.510953 3.944151 5.646045 6.312041 29 O 5.337082 5.670414 5.035790 6.685606 7.398962 30 O 3.579363 3.635677 3.280333 5.084209 5.622883 11 12 13 14 15 11 H 0.000000 12 C 2.150098 0.000000 13 H 3.066287 1.098351 0.000000 14 H 2.436204 1.096621 1.763163 0.000000 15 C 2.833937 1.531625 2.150795 2.145419 0.000000 16 H 3.703469 2.164607 2.584841 2.360723 1.093333 17 H 2.556036 2.172793 3.059229 2.595950 1.095601 18 C 5.052070 3.410278 3.163701 4.145872 2.471777 19 H 5.088746 3.138126 2.652696 3.716833 2.583494 20 H 5.609926 4.051390 3.978238 4.624598 2.839230 21 C 6.018271 4.525550 4.095672 5.397313 3.780638 22 H 7.016522 5.398857 4.911839 6.175023 4.604481 23 H 5.974374 4.458963 3.830004 5.373045 4.079592 24 C 6.113076 5.094156 4.904861 6.062741 4.187138 25 H 6.995752 6.031524 5.752048 7.032366 5.233739 26 H 6.462716 5.509760 5.471796 6.393883 4.351767 27 N 5.030083 4.430528 4.411168 5.474831 3.688414 28 C 6.154546 5.999816 5.921047 7.087913 5.572819 29 O 7.180179 6.885265 6.772660 7.964809 6.285279 30 O 5.596155 5.701733 5.651496 6.776201 5.546534 16 17 18 19 20 16 H 0.000000 17 H 1.750315 0.000000 18 C 2.444893 3.292875 0.000000 19 H 2.350096 3.596439 1.096021 0.000000 20 H 2.493752 3.457734 1.097695 1.769697 0.000000 21 C 3.939754 4.534761 1.518587 2.162334 2.164944 22 H 4.550983 5.373395 2.149707 2.594989 2.400306 23 H 4.365348 4.930347 2.159365 2.407324 3.058369 24 C 4.571285 4.634491 2.467315 3.415562 2.867124 25 H 5.638742 5.686164 3.436404 4.282625 3.841187 26 H 4.595533 4.638227 2.710984 3.767862 2.676239 27 N 4.387280 3.964701 2.876805 3.762126 3.476412 28 C 6.401530 5.748406 4.905554 5.678096 5.564689 29 O 6.999215 6.469204 5.253215 6.107875 5.768834 30 O 6.490577 5.692854 5.306994 5.945649 6.084078 21 22 23 24 25 21 C 0.000000 22 H 1.093827 0.000000 23 H 1.096269 1.771010 0.000000 24 C 1.524150 2.176270 2.149981 0.000000 25 H 2.174845 2.528725 2.502738 1.092740 0.000000 26 H 2.158802 2.508331 3.061278 1.100320 1.764408 27 N 2.450849 3.406391 2.699941 1.455459 2.077378 28 C 4.126604 4.941508 4.001544 3.004781 2.776102 29 O 4.264068 4.869526 4.281202 2.970063 2.399952 30 O 4.723673 5.651490 4.424913 3.835894 3.775279 26 27 28 29 30 26 H 0.000000 27 N 2.098549 0.000000 28 C 3.682740 2.131077 0.000000 29 O 3.482126 2.614690 1.184361 0.000000 30 O 4.584555 2.688220 1.185256 2.313992 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.965498 1.002565 -0.378032 2 6 0 0.005849 0.046210 -0.482031 3 6 0 0.460900 -1.366064 -0.757864 4 1 0 1.026163 -1.392056 -1.698247 5 1 0 -0.435048 -1.964163 -0.912859 6 6 0 1.305442 -1.969881 0.379384 7 1 0 1.224521 -3.060872 0.315316 8 1 0 0.866845 -1.681580 1.343623 9 6 0 2.788322 -1.591470 0.340283 10 1 0 3.309988 -2.108083 1.155038 11 1 0 3.220947 -1.971038 -0.596640 12 6 0 3.074398 -0.091011 0.436289 13 1 0 2.771292 0.295901 1.418532 14 1 0 4.155806 0.069550 0.350528 15 6 0 2.378223 0.734170 -0.650123 16 1 0 2.858947 1.711819 -0.742230 17 1 0 2.483335 0.248898 -1.626752 18 6 0 0.681717 2.326007 0.185103 19 1 0 1.445151 2.543133 0.940938 20 1 0 0.777581 3.078823 -0.608001 21 6 0 -0.705714 2.370376 0.800871 22 1 0 -1.000575 3.410053 0.969946 23 1 0 -0.708437 1.857057 1.769531 24 6 0 -1.672576 1.664462 -0.142473 25 1 0 -2.691040 1.671251 0.253464 26 1 0 -1.696871 2.190662 -1.108511 27 7 0 -1.269930 0.281246 -0.349720 28 6 0 -2.831012 -1.097200 0.102381 29 8 0 -3.777667 -0.430733 -0.147376 30 8 0 -2.271193 -2.074220 0.472337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0184599 0.5497693 0.3874988 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 955.4074215691 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 955.3825195415 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01366 SCF Done: E(RwB97XD) = -650.512088270 A.U. after 11 cycles Convg = 0.9633D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000035515 -0.000006188 -0.000008793 2 6 0.000067324 -0.000233281 -0.000149813 3 6 -0.000099015 0.000215524 0.000000833 4 1 -0.000034926 0.000006206 -0.000000720 5 1 0.000237240 0.000001360 0.000086479 6 6 -0.000013488 -0.000009371 0.000004831 7 1 0.000016122 -0.000006436 0.000010928 8 1 -0.000031482 -0.000006817 -0.000010980 9 6 -0.000012781 0.000043185 -0.000027210 10 1 -0.000010978 0.000000496 -0.000006443 11 1 0.000001269 0.000013441 0.000003352 12 6 -0.000029604 -0.000052101 0.000001264 13 1 0.000014135 -0.000007739 0.000004034 14 1 0.000001040 -0.000008838 0.000006010 15 6 -0.000018064 -0.000007822 0.000023062 16 1 0.000011223 -0.000011112 0.000018631 17 1 0.000002819 0.000019777 -0.000006990 18 6 -0.000023833 -0.000040185 -0.000027721 19 1 0.000006045 -0.000009328 -0.000008570 20 1 0.000000613 -0.000025701 -0.000010273 21 6 0.000048129 -0.000017893 -0.000033836 22 1 0.000018834 0.000002104 -0.000007441 23 1 -0.000004718 0.000008619 0.000008565 24 6 -0.000325982 0.000047955 0.000104975 25 1 0.000339251 0.000026141 -0.000174115 26 1 -0.000055218 -0.000004306 0.000010098 27 7 -0.000120618 -0.000066939 0.000293386 28 6 0.000280182 -0.000710842 0.000089878 29 8 0.000834817 -0.000600889 0.000385752 30 8 -0.001062821 0.001440979 -0.000579172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440979 RMS 0.000256847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001178514 RMS 0.000115480 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 Eigenvalues --- -0.00869 0.00001 0.00065 0.00156 0.00230 Eigenvalues --- 0.00368 0.00432 0.00445 0.00512 0.00547 Eigenvalues --- 0.00970 0.01005 0.01639 0.01866 0.02214 Eigenvalues --- 0.02240 0.02699 0.03043 0.03443 0.03459 Eigenvalues --- 0.03877 0.03931 0.03951 0.04008 0.04115 Eigenvalues --- 0.04395 0.04492 0.04525 0.04611 0.04911 Eigenvalues --- 0.05074 0.05517 0.05702 0.06171 0.06457 Eigenvalues --- 0.06688 0.07027 0.07634 0.07708 0.07880 Eigenvalues --- 0.08150 0.08516 0.08869 0.09149 0.09345 Eigenvalues --- 0.10667 0.10905 0.11470 0.12834 0.15421 Eigenvalues --- 0.16155 0.16851 0.20296 0.21295 0.22584 Eigenvalues --- 0.23618 0.25779 0.26424 0.26665 0.28042 Eigenvalues --- 0.28705 0.29450 0.29894 0.30856 0.32022 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35081 0.35297 0.36027 Eigenvalues --- 0.40361 0.48694 0.61833 0.708571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57869 0.28174 -0.27585 0.26546 0.26332 A72 R9 A67 R10 D115 1 0.25610 0.23204 -0.17320 0.16394 -0.16332 RFO step: Lambda0=6.213753395D-07 Lambda=-3.98290117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275013 RMS(Int)= 0.00058756 Iteration 2 RMS(Cart)= 0.00039502 RMS(Int)= 0.00039549 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00039549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56777 -0.00006 0.00000 0.00040 0.00029 2.56807 R2 2.76563 -0.00004 0.00000 0.00007 0.00010 2.76573 R3 2.77034 -0.00005 0.00000 -0.00054 -0.00029 2.77005 R4 2.85197 -0.00018 0.00000 -0.00135 -0.00087 2.85110 R5 2.46416 -0.00001 0.00000 0.00066 0.00064 2.46480 R6 2.07398 -0.00002 0.00000 -0.00008 -0.00008 2.07390 R7 2.05665 -0.00008 0.00000 -0.00103 -0.00081 2.05584 R8 2.90992 -0.00003 0.00000 0.00028 0.00023 2.91015 R9 5.18315 -0.00025 0.00000 0.01964 0.01774 5.20090 R10 4.35142 0.00029 0.00000 -0.04847 -0.04686 4.30456 R11 2.07088 0.00000 0.00000 0.00002 0.00002 2.07090 R12 2.07461 0.00000 0.00000 0.00016 0.00016 2.07477 R13 2.89298 -0.00001 0.00000 -0.00016 -0.00013 2.89286 R14 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R15 2.07789 -0.00001 0.00000 -0.00002 -0.00002 2.07787 R16 2.89223 -0.00006 0.00000 -0.00051 -0.00038 2.89185 R17 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R18 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R19 2.89435 -0.00001 0.00000 -0.00016 -0.00008 2.89427 R20 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R21 2.07039 0.00000 0.00000 -0.00010 -0.00010 2.07029 R22 2.07118 -0.00001 0.00000 -0.00001 -0.00001 2.07117 R23 2.07434 -0.00001 0.00000 -0.00003 -0.00003 2.07432 R24 2.86971 -0.00002 0.00000 -0.00083 -0.00058 2.86913 R25 2.06703 -0.00001 0.00000 -0.00001 -0.00001 2.06702 R26 2.07165 0.00001 0.00000 0.00001 0.00001 2.07166 R27 2.88023 -0.00004 0.00000 -0.00029 -0.00034 2.87989 R28 2.06498 -0.00029 0.00000 -0.00230 -0.00156 2.06342 R29 2.07930 -0.00001 0.00000 0.00004 0.00004 2.07934 R30 2.75042 -0.00008 0.00000 0.00028 0.00022 2.75064 R31 5.24607 -0.00003 0.00000 -0.00103 -0.00245 5.24362 R32 4.53525 0.00014 0.00000 -0.06093 -0.05927 4.47598 R33 4.02715 0.00010 0.00000 0.00244 0.00143 4.02858 R34 4.94105 -0.00033 0.00000 -0.00241 -0.00257 4.93848 R35 5.08000 -0.00042 0.00000 0.00720 0.00689 5.08689 R36 2.23812 -0.00069 0.00000 -0.00165 -0.00091 2.23721 R37 2.23981 -0.00118 0.00000 -0.00364 -0.00224 2.23757 A1 2.13937 0.00000 0.00000 0.00055 0.00037 2.13974 A2 2.12712 0.00001 0.00000 0.00085 0.00077 2.12789 A3 2.00847 -0.00001 0.00000 -0.00165 -0.00140 2.00707 A4 2.04841 0.00003 0.00000 -0.00161 -0.00134 2.04707 A5 2.16078 -0.00005 0.00000 -0.00040 -0.00048 2.16030 A6 2.07398 0.00001 0.00000 0.00200 0.00182 2.07579 A7 1.91140 0.00002 0.00000 -0.00027 -0.00014 1.91126 A8 1.86719 -0.00002 0.00000 0.00152 0.00122 1.86841 A9 1.97940 -0.00001 0.00000 -0.00032 -0.00042 1.97899 A10 1.86393 -0.00001 0.00000 0.00049 0.00039 1.86433 A11 1.91882 0.00000 0.00000 0.00045 0.00037 1.91919 A12 1.91898 0.00002 0.00000 -0.00181 -0.00137 1.91761 A13 2.08599 0.00008 0.00000 0.00017 0.00027 2.08626 A14 2.21060 0.00005 0.00000 0.03188 0.03158 2.24218 A15 1.88253 0.00002 0.00000 0.00022 0.00021 1.88274 A16 1.90348 -0.00001 0.00000 -0.00037 -0.00029 1.90319 A17 1.99924 -0.00001 0.00000 0.00038 0.00027 1.99951 A18 1.85802 0.00000 0.00000 -0.00005 -0.00006 1.85795 A19 1.89243 0.00000 0.00000 -0.00037 -0.00028 1.89215 A20 1.92250 0.00002 0.00000 0.00016 0.00013 1.92263 A21 1.90215 -0.00001 0.00000 0.00005 0.00007 1.90222 A22 1.89393 0.00002 0.00000 -0.00011 -0.00012 1.89382 A23 2.00621 0.00000 0.00000 -0.00009 -0.00011 2.00610 A24 1.85798 0.00000 0.00000 0.00006 0.00006 1.85804 A25 1.90317 0.00000 0.00000 0.00029 0.00026 1.90343 A26 1.89476 0.00000 0.00000 -0.00020 -0.00016 1.89461 A27 1.92822 -0.00001 0.00000 0.00020 0.00013 1.92835 A28 1.89965 0.00001 0.00000 0.00019 0.00015 1.89980 A29 1.98093 0.00000 0.00000 -0.00058 -0.00038 1.98055 A30 1.86554 0.00000 0.00000 -0.00013 -0.00010 1.86544 A31 1.89559 0.00001 0.00000 0.00020 0.00013 1.89572 A32 1.89007 0.00000 0.00000 0.00015 0.00009 1.89016 A33 1.98853 -0.00003 0.00000 0.00007 0.00002 1.98855 A34 1.85054 0.00002 0.00000 -0.00019 -0.00016 1.85037 A35 1.91725 0.00000 0.00000 0.00016 0.00016 1.91742 A36 1.91948 -0.00001 0.00000 -0.00021 -0.00020 1.91928 A37 1.92842 0.00002 0.00000 0.00025 0.00027 1.92869 A38 1.85332 -0.00001 0.00000 -0.00011 -0.00011 1.85321 A39 1.88484 -0.00001 0.00000 0.00004 0.00000 1.88484 A40 1.90147 -0.00002 0.00000 -0.00020 -0.00019 1.90128 A41 1.93798 0.00002 0.00000 -0.00012 -0.00009 1.93790 A42 1.87713 0.00001 0.00000 0.00000 0.00001 1.87714 A43 1.92941 -0.00002 0.00000 0.00033 0.00027 1.92967 A44 1.93128 0.00002 0.00000 -0.00004 0.00000 1.93127 A45 1.91424 0.00002 0.00000 -0.00005 0.00006 1.91430 A46 1.92504 -0.00001 0.00000 0.00042 0.00035 1.92539 A47 1.89133 -0.00003 0.00000 -0.00041 -0.00047 1.89086 A48 1.88369 -0.00001 0.00000 -0.00004 -0.00005 1.88364 A49 1.94431 0.00001 0.00000 0.00007 0.00005 1.94436 A50 1.90545 0.00001 0.00000 0.00002 0.00008 1.90553 A51 1.94347 0.00003 0.00000 0.00021 0.00029 1.94376 A52 1.91337 0.00000 0.00000 0.00000 -0.00004 1.91333 A53 1.93136 0.00000 0.00000 0.00059 0.00054 1.93190 A54 1.86980 0.00001 0.00000 -0.00031 -0.00013 1.86966 A55 1.89161 -0.00003 0.00000 -0.00013 -0.00027 1.89134 A56 1.91302 -0.00002 0.00000 -0.00039 -0.00041 1.91261 A57 1.59188 0.00010 0.00000 0.00115 0.00106 1.59293 A58 1.93482 0.00000 0.00000 0.01468 0.01421 1.94903 A59 2.04475 0.00005 0.00000 -0.00152 -0.00127 2.04348 A60 2.24162 -0.00006 0.00000 0.00596 0.00580 2.24741 A61 2.68402 -0.00017 0.00000 0.01462 0.01362 2.69763 A62 1.81059 0.00017 0.00000 0.00371 0.00373 1.81432 A63 1.96261 0.00001 0.00000 -0.00113 -0.00128 1.96133 A64 1.55323 0.00011 0.00000 -0.01399 -0.01341 1.53982 A65 2.32697 -0.00017 0.00000 0.01500 0.01401 2.34098 A66 0.90271 -0.00035 0.00000 -0.00190 -0.00139 0.90131 A67 1.86640 -0.00010 0.00000 -0.00227 -0.00163 1.86476 A68 1.03099 -0.00002 0.00000 -0.00203 -0.00173 1.02926 A69 2.49482 0.00001 0.00000 0.04530 0.04383 2.53865 A70 0.83600 -0.00008 0.00000 -0.00033 0.00001 0.83601 A71 2.46744 0.00004 0.00000 0.03908 0.03787 2.50531 A72 2.70738 -0.00014 0.00000 -0.00223 -0.00222 2.70516 A73 0.85022 -0.00005 0.00000 0.00451 0.00442 0.85464 A74 1.02062 -0.00002 0.00000 0.00478 0.00455 1.02517 D1 0.10628 0.00001 0.00000 -0.00157 -0.00139 0.10489 D2 -3.04261 -0.00003 0.00000 -0.00199 -0.00202 -3.04463 D3 -2.89104 0.00002 0.00000 0.00070 0.00093 -2.89011 D4 0.24326 -0.00002 0.00000 0.00028 0.00029 0.24355 D5 -1.27797 0.00000 0.00000 -0.00030 -0.00027 -1.27824 D6 2.89174 0.00002 0.00000 0.00006 0.00009 2.89183 D7 0.89620 0.00001 0.00000 0.00021 0.00022 0.89642 D8 1.72841 0.00000 0.00000 -0.00225 -0.00228 1.72613 D9 -0.38506 0.00001 0.00000 -0.00189 -0.00192 -0.38698 D10 -2.38061 0.00000 0.00000 -0.00174 -0.00178 -2.38239 D11 2.27194 0.00001 0.00000 -0.00125 -0.00126 2.27068 D12 -1.97734 0.00000 0.00000 -0.00134 -0.00136 -1.97870 D13 0.15394 0.00003 0.00000 -0.00161 -0.00154 0.15240 D14 -0.73549 0.00002 0.00000 0.00071 0.00076 -0.73473 D15 1.29842 0.00001 0.00000 0.00062 0.00067 1.29909 D16 -2.85349 0.00003 0.00000 0.00035 0.00048 -2.85300 D17 -1.02426 0.00000 0.00000 0.00170 0.00172 -1.02255 D18 -3.03820 0.00002 0.00000 0.00044 0.00067 -3.03753 D19 1.12620 0.00001 0.00000 0.00185 0.00180 1.12800 D20 2.12425 0.00003 0.00000 0.00211 0.00233 2.12658 D21 0.11031 0.00005 0.00000 0.00086 0.00128 0.11160 D22 -2.00847 0.00005 0.00000 0.00227 0.00241 -2.00606 D23 0.05281 -0.00001 0.00000 0.00185 0.00173 0.05455 D24 -2.78753 -0.00003 0.00000 -0.01207 -0.01225 -2.79979 D25 -3.01106 0.00010 0.00000 0.03209 0.03256 -2.97850 D26 -2.68422 -0.00004 0.00000 -0.03443 -0.03424 -2.71846 D27 -3.09618 -0.00004 0.00000 0.00140 0.00107 -3.09510 D28 0.34666 -0.00006 0.00000 -0.01251 -0.01291 0.33375 D29 0.12313 0.00007 0.00000 0.03164 0.03190 0.15504 D30 0.44998 -0.00008 0.00000 -0.03487 -0.03490 0.41508 D31 -0.38690 -0.00008 0.00000 0.00973 0.00926 -0.37765 D32 -0.89482 0.00018 0.00000 0.02154 0.02225 -0.87257 D33 -2.43235 -0.00008 0.00000 0.00905 0.00862 -2.42373 D34 -2.94027 0.00018 0.00000 0.02086 0.02161 -2.91866 D35 1.76963 -0.00009 0.00000 0.00921 0.00869 1.77832 D36 1.26171 0.00017 0.00000 0.02103 0.02169 1.28339 D37 2.72340 0.00000 0.00000 -0.00122 -0.00124 2.72216 D38 0.71227 0.00000 0.00000 -0.00109 -0.00112 0.71114 D39 -1.45113 0.00000 0.00000 -0.00129 -0.00126 -1.45239 D40 -1.41341 0.00002 0.00000 -0.00147 -0.00144 -1.41485 D41 2.85865 0.00002 0.00000 -0.00134 -0.00133 2.85732 D42 0.69525 0.00002 0.00000 -0.00153 -0.00147 0.69379 D43 0.63391 0.00002 0.00000 -0.00167 -0.00155 0.63235 D44 -1.37722 0.00002 0.00000 -0.00154 -0.00144 -1.37866 D45 2.74257 0.00002 0.00000 -0.00174 -0.00158 2.74099 D46 0.47358 0.00005 0.00000 -0.01552 -0.01510 0.45849 D47 0.44094 0.00005 0.00000 -0.01296 -0.01258 0.42836 D48 1.54332 -0.00002 0.00000 -0.08165 -0.08359 1.45973 D49 0.88616 -0.00016 0.00000 -0.02816 -0.02865 0.85751 D50 -3.09186 -0.00001 0.00000 -0.00028 -0.00026 -3.09212 D51 -1.07535 0.00000 0.00000 -0.00024 -0.00022 -1.07556 D52 1.04937 0.00001 0.00000 -0.00065 -0.00058 1.04879 D53 -0.98867 0.00000 0.00000 -0.00002 -0.00002 -0.98869 D54 1.02784 0.00001 0.00000 0.00002 0.00003 1.02787 D55 -3.13063 0.00001 0.00000 -0.00038 -0.00033 -3.13096 D56 1.03811 0.00000 0.00000 -0.00021 -0.00018 1.03793 D57 3.05462 0.00001 0.00000 -0.00016 -0.00013 3.05449 D58 -1.10385 0.00002 0.00000 -0.00057 -0.00050 -1.10434 D59 1.14525 -0.00001 0.00000 0.00075 0.00076 1.14601 D60 -3.09465 -0.00002 0.00000 0.00082 0.00079 -3.09386 D61 -0.98866 -0.00002 0.00000 0.00076 0.00077 -0.98790 D62 -0.99615 0.00001 0.00000 0.00052 0.00054 -0.99561 D63 1.04713 0.00000 0.00000 0.00059 0.00058 1.04771 D64 -3.13007 0.00000 0.00000 0.00053 0.00056 -3.12951 D65 -3.01366 0.00001 0.00000 0.00040 0.00042 -3.01325 D66 -0.97038 0.00000 0.00000 0.00047 0.00045 -0.96993 D67 1.13560 0.00000 0.00000 0.00041 0.00043 1.13603 D68 1.38998 -0.00002 0.00000 0.00028 0.00025 1.39022 D69 -2.81858 -0.00001 0.00000 -0.00007 -0.00009 -2.81868 D70 -0.77820 -0.00001 0.00000 -0.00018 -0.00019 -0.77839 D71 -0.76193 -0.00001 0.00000 0.00028 0.00025 -0.76168 D72 1.31269 0.00000 0.00000 -0.00007 -0.00009 1.31260 D73 -2.93011 0.00000 0.00000 -0.00018 -0.00019 -2.93030 D74 -2.78182 -0.00001 0.00000 0.00025 0.00025 -2.78157 D75 -0.70720 0.00000 0.00000 -0.00010 -0.00009 -0.70728 D76 1.33319 0.00000 0.00000 -0.00021 -0.00019 1.33300 D77 -2.87914 -0.00001 0.00000 0.00127 0.00120 -2.87794 D78 1.33167 -0.00001 0.00000 0.00109 0.00101 1.33268 D79 -0.75323 -0.00001 0.00000 0.00107 0.00100 -0.75223 D80 1.31239 0.00000 0.00000 0.00108 0.00108 1.31347 D81 -0.75998 0.00000 0.00000 0.00090 0.00089 -0.75909 D82 -2.84488 0.00001 0.00000 0.00088 0.00088 -2.84400 D83 -0.76530 -0.00001 0.00000 0.00090 0.00090 -0.76439 D84 -2.83767 -0.00001 0.00000 0.00072 0.00071 -2.83695 D85 1.36061 0.00000 0.00000 0.00070 0.00070 1.36132 D86 -3.13791 -0.00004 0.00000 0.00195 0.00170 -3.13621 D87 -1.07191 -0.00001 0.00000 0.00170 0.00169 -1.07022 D88 1.04017 -0.00003 0.00000 0.00159 0.00149 1.04166 D89 -1.03055 -0.00003 0.00000 0.00167 0.00150 -1.02905 D90 1.03545 0.00000 0.00000 0.00142 0.00148 1.03693 D91 -3.13566 -0.00002 0.00000 0.00130 0.00128 -3.13437 D92 1.04811 -0.00003 0.00000 0.00168 0.00152 1.04962 D93 3.11411 0.00001 0.00000 0.00142 0.00150 3.11561 D94 -1.05700 -0.00001 0.00000 0.00131 0.00130 -1.05570 D95 -2.16314 0.00000 0.00000 -0.00779 -0.00775 -2.17089 D96 -2.44328 0.00011 0.00000 0.01156 0.01193 -2.43135 D97 2.02805 -0.00003 0.00000 -0.00772 -0.00778 2.02027 D98 1.74791 0.00009 0.00000 0.01163 0.01190 1.75981 D99 -0.03483 0.00000 0.00000 -0.00701 -0.00708 -0.04191 D100 -0.31497 0.00012 0.00000 0.01234 0.01260 -0.30237 D101 -0.70259 0.00001 0.00000 -0.00262 -0.00255 -0.70514 D102 2.18480 0.00002 0.00000 0.01037 0.01042 2.19522 D103 2.40469 -0.00005 0.00000 -0.01494 -0.01481 2.38988 D104 1.88559 0.00019 0.00000 0.04153 0.04203 1.92763 D105 -2.83829 -0.00001 0.00000 -0.00316 -0.00307 -2.84137 D106 0.04910 -0.00001 0.00000 0.00983 0.00990 0.05900 D107 0.26899 -0.00007 0.00000 -0.01548 -0.01533 0.25365 D108 -0.25011 0.00017 0.00000 0.04099 0.04151 -0.20860 D109 1.40970 0.00000 0.00000 -0.00250 -0.00253 1.40716 D110 -1.98610 0.00001 0.00000 0.01049 0.01044 -1.97566 D111 -1.76621 -0.00006 0.00000 -0.01482 -0.01479 -1.78100 D112 -2.28530 0.00019 0.00000 0.04165 0.04205 -2.24325 D113 -0.00732 0.00000 0.00000 0.00912 0.00912 0.00181 D114 0.03043 0.00000 0.00000 0.00612 0.00617 0.03660 D115 0.97793 0.00010 0.00000 -0.06227 -0.06408 0.91385 D116 0.21954 -0.00006 0.00000 -0.00919 -0.00932 0.21022 D117 -0.35649 0.00003 0.00000 0.01159 0.01164 -0.34485 D118 2.82720 0.00003 0.00000 0.00833 0.00841 2.83561 D119 3.07479 0.00000 0.00000 -0.00167 -0.00174 3.07305 D120 -0.02471 0.00001 0.00000 -0.00493 -0.00497 -0.02968 D121 2.91903 -0.00003 0.00000 -0.01958 -0.02016 2.89887 D122 -0.15342 0.00006 0.00000 0.00738 0.00735 -0.14607 D123 2.51048 0.00005 0.00000 0.06510 0.06454 2.57502 D124 -0.54425 0.00013 0.00000 0.03280 0.03298 -0.51127 D125 3.09962 -0.00002 0.00000 -0.00553 -0.00598 3.09364 D126 2.41566 0.00010 0.00000 0.07402 0.07335 2.48901 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.138532 0.001800 NO RMS Displacement 0.012739 0.001200 NO Predicted change in Energy=-2.055252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970230 0.995006 -0.386597 2 6 0 0.009375 0.038232 -0.476712 3 6 0 0.464384 -1.376850 -0.735162 4 1 0 1.029714 -1.414132 -1.675074 5 1 0 -0.430451 -1.977886 -0.882011 6 6 0 1.308731 -1.966246 0.409932 7 1 0 1.227171 -3.057957 0.360466 8 1 0 0.870147 -1.664847 1.370261 9 6 0 2.791879 -1.589695 0.365961 10 1 0 3.313051 -2.095743 1.187616 11 1 0 3.224162 -1.982179 -0.565769 12 6 0 3.079031 -0.088472 0.441427 13 1 0 2.776765 0.312083 1.418437 14 1 0 4.160479 0.070298 0.352905 15 6 0 2.382635 0.721871 -0.655897 16 1 0 2.863857 1.697894 -0.761614 17 1 0 2.486953 0.223378 -1.625873 18 6 0 0.690075 2.325613 0.160849 19 1 0 1.455081 2.550257 0.912881 20 1 0 0.786463 3.068433 -0.641542 21 6 0 -0.696230 2.380312 0.777562 22 1 0 -0.989242 3.422575 0.933385 23 1 0 -0.698995 1.879642 1.752828 24 6 0 -1.664812 1.663880 -0.155746 25 1 0 -2.682568 1.678592 0.239518 26 1 0 -1.687796 2.176696 -1.129010 27 7 0 -1.266108 0.276751 -0.344442 28 6 0 -2.839573 -1.088639 0.107914 29 8 0 -3.778646 -0.395219 -0.089288 30 8 0 -2.292579 -2.089725 0.425156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358963 0.000000 3 C 2.450118 1.508737 0.000000 4 H 2.732701 2.141617 1.097462 0.000000 5 H 3.323466 2.102961 1.087905 1.754665 0.000000 6 C 3.085134 2.548018 1.539984 2.174840 2.166565 7 H 4.129241 3.430785 2.146711 2.623847 2.336239 8 H 3.189260 2.655695 2.163422 3.059802 2.619595 9 C 3.250450 3.332053 2.583604 2.702198 3.477289 10 H 4.185652 4.270611 3.511237 3.724676 4.279141 11 H 3.738441 3.798006 2.830459 2.523656 3.668273 12 C 2.511291 3.206528 3.143351 3.230580 4.199742 13 H 2.643501 3.365269 3.582959 3.949913 4.563141 14 H 3.402886 4.233315 4.115732 4.014713 5.176554 15 C 1.463561 2.476254 2.844398 2.726100 3.905543 16 H 2.054389 3.314169 3.900285 3.726016 4.937441 17 H 2.105151 2.737379 2.728531 2.192580 3.729630 18 C 1.465845 2.470212 3.816020 4.179911 4.567629 19 H 2.083874 3.214234 4.372607 4.753401 5.223116 20 H 2.097110 3.132595 4.457919 4.606598 5.196541 21 C 2.459966 2.748894 4.213268 4.836539 4.671050 22 H 3.387473 3.799919 5.285031 5.854398 5.724760 23 H 2.854126 2.977151 4.260080 5.058448 4.679210 24 C 2.728394 2.355558 3.757025 4.363827 3.913256 25 H 3.768586 3.232695 4.493220 5.197272 4.438433 26 H 3.002112 2.806940 4.173091 4.536198 4.347698 27 N 2.349229 1.304317 2.425213 3.146500 2.463877 28 C 4.370437 3.118996 3.421984 4.272749 2.752196 29 O 4.957111 3.832373 4.402732 5.164613 3.787301 30 O 4.562941 3.261987 3.074959 3.988110 2.277875 6 7 8 9 10 6 C 0.000000 7 H 1.095871 0.000000 8 H 1.097921 1.757245 0.000000 9 C 1.530834 2.145725 2.169636 0.000000 10 H 2.153801 2.441501 2.487330 1.096732 0.000000 11 H 2.149680 2.450139 3.064360 1.099561 1.759305 12 C 2.580889 3.500540 2.868250 1.530301 2.154229 13 H 2.891884 3.857164 2.746956 2.173636 2.477602 14 H 3.504744 4.288395 3.856427 2.151468 2.471156 15 C 3.084677 4.081077 3.476975 2.560275 3.493302 16 H 4.149320 5.153244 4.452842 3.476327 4.288701 17 H 3.213590 4.037295 3.893106 2.710649 3.738513 18 C 4.343367 5.413977 4.173592 4.448516 5.242390 19 H 4.546776 5.639962 4.280005 4.384672 5.011272 20 H 5.169754 6.223416 5.143763 5.170582 6.033091 21 C 4.800791 5.783444 4.378143 5.300687 6.023085 22 H 5.881672 6.872992 5.434155 6.304101 7.001870 23 H 4.541496 5.479843 3.895120 5.113306 5.676237 24 C 4.726496 5.561096 4.453666 5.542565 6.381106 25 H 5.407804 6.142930 5.007888 6.377088 7.147863 26 H 5.339615 6.173910 5.248512 6.040541 6.973447 27 N 3.497129 4.222986 3.357617 4.522781 5.380021 28 C 4.250863 4.525529 3.960752 5.659585 6.327306 29 O 5.347780 5.687764 5.035227 6.693715 7.403677 30 O 3.603458 3.651068 3.328149 5.109329 5.657249 11 12 13 14 15 11 H 0.000000 12 C 2.149798 0.000000 13 H 3.066085 1.098344 0.000000 14 H 2.435839 1.096619 1.763089 0.000000 15 C 2.833404 1.531581 2.150843 2.145450 0.000000 16 H 3.702852 2.164419 2.584701 2.360603 1.093331 17 H 2.555735 2.172909 3.059360 2.596090 1.095550 18 C 5.050411 3.407879 3.160713 4.143312 2.470592 19 H 5.085177 3.134066 2.647991 3.712539 2.581553 20 H 5.608637 4.049042 3.975208 4.621874 2.838015 21 C 6.017088 4.523326 4.092675 5.394824 3.779503 22 H 7.015098 5.396324 4.908486 6.172061 4.603170 23 H 5.973334 4.457210 3.827527 5.371033 4.079073 24 C 6.112605 5.092288 4.902348 6.060713 4.185614 25 H 6.995655 6.029867 5.749914 7.030416 5.231956 26 H 6.460714 5.506351 5.467959 6.390251 4.348421 27 N 5.031329 4.430712 4.410647 5.475103 3.688964 28 C 6.166130 6.011775 5.934876 7.099570 5.579678 29 O 7.196166 6.885019 6.763647 7.965045 6.287314 30 O 5.606062 5.732318 5.696800 6.805356 5.561598 16 17 18 19 20 16 H 0.000000 17 H 1.750199 0.000000 18 C 2.443420 3.292497 0.000000 19 H 2.348426 3.595051 1.096016 0.000000 20 H 2.491659 3.457588 1.097681 1.769686 0.000000 21 C 3.938144 4.534481 1.518278 2.162252 2.164658 22 H 4.549057 5.372950 2.149475 2.595395 2.399779 23 H 4.364558 4.930426 2.159353 2.407339 3.058238 24 C 4.569145 4.633948 2.466498 3.414873 2.866621 25 H 5.636086 5.685180 3.435046 4.281747 3.839544 26 H 4.591490 4.635824 2.709277 3.766503 2.674842 27 N 4.387515 3.966154 2.877465 3.762254 3.477759 28 C 6.407025 5.753199 4.911042 5.686263 5.566963 29 O 6.996856 6.480856 5.237839 6.088684 5.756917 30 O 6.507174 5.692196 5.334912 5.984335 6.101225 21 22 23 24 25 21 C 0.000000 22 H 1.093822 0.000000 23 H 1.096277 1.770980 0.000000 24 C 1.523972 2.176145 2.149886 0.000000 25 H 2.174267 2.527900 2.503016 1.091914 0.000000 26 H 2.158629 2.508717 3.061202 1.100341 1.763674 27 N 2.451249 3.406714 2.699892 1.455575 2.076662 28 C 4.132308 4.945318 4.012294 3.004321 2.774804 29 O 4.237486 4.837580 4.248839 2.951712 2.368585 30 O 4.759596 5.687040 4.478626 3.849817 3.792989 26 27 28 29 30 26 H 0.000000 27 N 2.098371 0.000000 28 C 3.676817 2.131833 0.000000 29 O 3.473820 2.613331 1.183882 0.000000 30 O 4.580780 2.691864 1.184069 2.311795 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.966589 0.999011 -0.381948 2 6 0 0.007228 0.041403 -0.478860 3 6 0 0.464434 -1.371070 -0.747504 4 1 0 1.029739 -1.400711 -1.687703 5 1 0 -0.429470 -1.972440 -0.898598 6 6 0 1.309806 -1.967351 0.393261 7 1 0 1.229955 -3.058805 0.335960 8 1 0 0.870834 -1.673547 1.355765 9 6 0 2.792357 -1.588166 0.351883 10 1 0 3.314395 -2.099285 1.169840 11 1 0 3.225174 -1.973268 -0.582676 12 6 0 3.077160 -0.087075 0.438109 13 1 0 2.774352 0.305976 1.417995 14 1 0 4.158349 0.074024 0.350646 15 6 0 2.379396 0.730035 -0.653312 16 1 0 2.859077 1.707547 -0.752051 17 1 0 2.484411 0.238688 -1.626852 18 6 0 0.684393 2.325210 0.175064 19 1 0 1.449113 2.545646 0.928632 20 1 0 0.779546 3.073926 -0.621977 21 6 0 -0.701941 2.373302 0.792261 22 1 0 -0.996574 3.413956 0.955590 23 1 0 -0.703834 1.865634 1.763905 24 6 0 -1.669480 1.662073 -0.146095 25 1 0 -2.687222 1.672347 0.249342 26 1 0 -1.693354 2.181831 -1.115648 27 7 0 -1.268616 0.276963 -0.344782 28 6 0 -2.839897 -1.094110 0.097875 29 8 0 -3.780074 -0.400767 -0.094268 30 8 0 -2.291304 -2.096589 0.407875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0195919 0.5487429 0.3863972 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 955.2355261486 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 955.2106561374 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01365 SCF Done: E(RwB97XD) = -650.512105281 A.U. after 11 cycles Convg = 0.7515D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005255 -0.000017418 -0.000011179 2 6 0.000033453 0.000015378 -0.000046825 3 6 0.000000424 -0.000016812 0.000003783 4 1 -0.000010108 -0.000017249 0.000002099 5 1 0.000039908 0.000016953 -0.000016355 6 6 0.000003952 0.000002355 -0.000006026 7 1 -0.000005370 -0.000002108 0.000001903 8 1 -0.000002982 0.000000295 0.000004663 9 6 -0.000000264 -0.000011490 0.000002778 10 1 -0.000005121 -0.000005080 -0.000001788 11 1 -0.000005098 -0.000005359 0.000001803 12 6 -0.000006854 -0.000003525 0.000001411 13 1 0.000001375 -0.000003115 0.000000940 14 1 0.000001262 -0.000008890 0.000000107 15 6 -0.000001472 -0.000002789 -0.000006975 16 1 0.000006922 -0.000005792 0.000000394 17 1 0.000004191 0.000001001 -0.000001674 18 6 0.000006835 0.000013595 -0.000004395 19 1 0.000003277 -0.000000867 -0.000001555 20 1 0.000005389 -0.000000406 0.000000069 21 6 -0.000003084 0.000002933 -0.000006521 22 1 -0.000002611 0.000000163 -0.000001882 23 1 0.000006515 0.000003490 0.000002188 24 6 0.000000617 0.000011161 -0.000039836 25 1 -0.000023328 0.000011346 0.000007498 26 1 -0.000012255 -0.000005440 -0.000003279 27 7 0.000003140 -0.000005616 0.000157832 28 6 -0.000293947 0.000369398 -0.000233336 29 8 0.000055718 0.000013112 0.000026671 30 8 0.000204770 -0.000349222 0.000167487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369398 RMS 0.000075188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000308976 RMS 0.000025866 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 Eigenvalues --- -0.00868 0.00012 0.00064 0.00155 0.00228 Eigenvalues --- 0.00368 0.00432 0.00445 0.00512 0.00548 Eigenvalues --- 0.00971 0.01005 0.01640 0.01866 0.02216 Eigenvalues --- 0.02243 0.02700 0.03044 0.03443 0.03459 Eigenvalues --- 0.03879 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04398 0.04492 0.04532 0.04611 0.04913 Eigenvalues --- 0.05075 0.05517 0.05704 0.06172 0.06457 Eigenvalues --- 0.06689 0.07032 0.07634 0.07709 0.07893 Eigenvalues --- 0.08160 0.08708 0.08874 0.09150 0.09359 Eigenvalues --- 0.10669 0.10905 0.11478 0.12870 0.15423 Eigenvalues --- 0.16155 0.16858 0.20297 0.21297 0.22586 Eigenvalues --- 0.23623 0.25781 0.26426 0.26667 0.28042 Eigenvalues --- 0.28705 0.29451 0.29900 0.30864 0.32024 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35298 0.36027 Eigenvalues --- 0.40364 0.48702 0.61948 0.710681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57596 0.28142 -0.27881 0.26768 0.26205 A72 R9 A67 R10 D115 1 0.25198 0.23227 -0.17136 0.16552 -0.16347 RFO step: Lambda0=7.288226783D-09 Lambda=-5.33735676D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944140 RMS(Int)= 0.00020753 Iteration 2 RMS(Cart)= 0.00013486 RMS(Int)= 0.00007867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56807 -0.00001 0.00000 0.00031 0.00030 2.56837 R2 2.76573 0.00001 0.00000 0.00002 0.00003 2.76576 R3 2.77005 0.00002 0.00000 -0.00027 -0.00023 2.76981 R4 2.85110 0.00001 0.00000 0.00008 0.00013 2.85123 R5 2.46480 0.00003 0.00000 -0.00022 -0.00028 2.46453 R6 2.07390 0.00000 0.00000 -0.00007 -0.00007 2.07383 R7 2.05584 -0.00002 0.00000 -0.00030 -0.00019 2.05565 R8 2.91015 0.00000 0.00000 0.00004 0.00004 2.91019 R9 5.20090 0.00009 0.00000 -0.00815 -0.00831 5.19259 R10 4.30456 -0.00003 0.00000 0.00092 0.00112 4.30568 R11 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 R12 2.07477 0.00000 0.00000 0.00010 0.00010 2.07487 R13 2.89286 -0.00001 0.00000 -0.00008 -0.00007 2.89279 R14 2.07252 0.00000 0.00000 -0.00001 -0.00001 2.07251 R15 2.07787 0.00000 0.00000 0.00002 0.00002 2.07789 R16 2.89185 0.00000 0.00000 -0.00008 -0.00004 2.89181 R17 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R18 2.07231 0.00000 0.00000 0.00001 0.00001 2.07232 R19 2.89427 0.00001 0.00000 0.00002 0.00004 2.89430 R20 2.06610 0.00000 0.00000 -0.00001 -0.00001 2.06608 R21 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R22 2.07117 0.00000 0.00000 -0.00006 -0.00006 2.07111 R23 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 R24 2.86913 0.00001 0.00000 -0.00005 -0.00004 2.86909 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07166 0.00000 0.00000 0.00002 0.00002 2.07169 R27 2.87989 0.00000 0.00000 -0.00017 -0.00017 2.87972 R28 2.06342 0.00001 0.00000 -0.00013 -0.00007 2.06335 R29 2.07934 0.00000 0.00000 -0.00004 -0.00004 2.07930 R30 2.75064 0.00003 0.00000 0.00017 0.00017 2.75080 R31 5.24362 -0.00002 0.00000 0.00509 0.00487 5.24849 R32 4.47598 -0.00001 0.00000 0.02422 0.02437 4.50035 R33 4.02858 -0.00004 0.00000 0.00212 0.00197 4.03055 R34 4.93848 0.00000 0.00000 0.00035 0.00030 4.93878 R35 5.08689 0.00007 0.00000 0.00094 0.00092 5.08780 R36 2.23721 -0.00005 0.00000 -0.00076 -0.00051 2.23670 R37 2.23757 0.00031 0.00000 -0.00004 0.00005 2.23761 A1 2.13974 -0.00001 0.00000 0.00020 0.00013 2.13988 A2 2.12789 -0.00001 0.00000 -0.00023 -0.00024 2.12766 A3 2.00707 0.00001 0.00000 0.00014 0.00021 2.00728 A4 2.04707 0.00000 0.00000 -0.00031 -0.00022 2.04684 A5 2.16030 0.00000 0.00000 0.00034 0.00043 2.16073 A6 2.07579 0.00000 0.00000 -0.00004 -0.00021 2.07558 A7 1.91126 0.00000 0.00000 0.00063 0.00066 1.91192 A8 1.86841 0.00001 0.00000 0.00026 0.00020 1.86861 A9 1.97899 0.00001 0.00000 -0.00025 -0.00029 1.97869 A10 1.86433 -0.00001 0.00000 -0.00008 -0.00010 1.86422 A11 1.91919 0.00000 0.00000 0.00003 0.00002 1.91921 A12 1.91761 0.00000 0.00000 -0.00058 -0.00047 1.91714 A13 2.08626 -0.00001 0.00000 0.00801 0.00789 2.09415 A14 2.24218 -0.00001 0.00000 0.01243 0.01236 2.25455 A15 1.88274 0.00000 0.00000 0.00007 0.00006 1.88280 A16 1.90319 0.00000 0.00000 -0.00018 -0.00016 1.90302 A17 1.99951 0.00000 0.00000 0.00018 0.00016 1.99967 A18 1.85795 0.00000 0.00000 0.00000 -0.00001 1.85795 A19 1.89215 0.00000 0.00000 -0.00012 -0.00010 1.89205 A20 1.92263 0.00000 0.00000 0.00005 0.00004 1.92267 A21 1.90222 0.00000 0.00000 -0.00008 -0.00008 1.90214 A22 1.89382 0.00000 0.00000 -0.00003 -0.00004 1.89378 A23 2.00610 0.00000 0.00000 0.00007 0.00007 2.00617 A24 1.85804 0.00000 0.00000 -0.00001 -0.00001 1.85803 A25 1.90343 0.00000 0.00000 0.00015 0.00014 1.90357 A26 1.89461 0.00000 0.00000 -0.00010 -0.00009 1.89451 A27 1.92835 0.00000 0.00000 0.00008 0.00007 1.92843 A28 1.89980 0.00000 0.00000 -0.00007 -0.00008 1.89972 A29 1.98055 0.00000 0.00000 -0.00006 -0.00004 1.98051 A30 1.86544 0.00000 0.00000 -0.00002 -0.00002 1.86542 A31 1.89572 0.00000 0.00000 0.00007 0.00005 1.89577 A32 1.89016 0.00000 0.00000 0.00001 0.00000 1.89016 A33 1.98855 0.00001 0.00000 0.00001 0.00000 1.98855 A34 1.85037 0.00000 0.00000 -0.00002 -0.00002 1.85036 A35 1.91742 0.00000 0.00000 0.00022 0.00022 1.91764 A36 1.91928 0.00000 0.00000 -0.00008 -0.00007 1.91920 A37 1.92869 -0.00001 0.00000 -0.00004 -0.00005 1.92864 A38 1.85321 0.00000 0.00000 -0.00010 -0.00010 1.85311 A39 1.88484 0.00000 0.00000 0.00011 0.00013 1.88497 A40 1.90128 0.00000 0.00000 0.00045 0.00045 1.90173 A41 1.93790 0.00001 0.00000 -0.00004 -0.00008 1.93782 A42 1.87714 0.00000 0.00000 0.00000 -0.00001 1.87713 A43 1.92967 0.00000 0.00000 -0.00054 -0.00054 1.92913 A44 1.93127 -0.00001 0.00000 0.00003 0.00006 1.93133 A45 1.91430 0.00000 0.00000 0.00004 0.00007 1.91437 A46 1.92539 0.00000 0.00000 -0.00050 -0.00053 1.92485 A47 1.89086 0.00001 0.00000 0.00087 0.00087 1.89173 A48 1.88364 0.00000 0.00000 -0.00009 -0.00009 1.88355 A49 1.94436 -0.00001 0.00000 -0.00031 -0.00030 1.94406 A50 1.90553 0.00000 0.00000 -0.00004 -0.00005 1.90548 A51 1.94376 0.00000 0.00000 -0.00111 -0.00112 1.94264 A52 1.91333 0.00001 0.00000 0.00059 0.00058 1.91391 A53 1.93190 -0.00001 0.00000 0.00023 0.00030 1.93220 A54 1.86966 -0.00001 0.00000 -0.00073 -0.00061 1.86905 A55 1.89134 0.00001 0.00000 0.00069 0.00055 1.89188 A56 1.91261 0.00000 0.00000 0.00031 0.00029 1.91289 A57 1.59293 -0.00002 0.00000 -0.00150 -0.00161 1.59132 A58 1.94903 -0.00001 0.00000 -0.01230 -0.01265 1.93638 A59 2.04348 0.00000 0.00000 0.00125 0.00115 2.04463 A60 2.24741 0.00003 0.00000 0.00509 0.00500 2.25241 A61 2.69763 0.00001 0.00000 0.00005 -0.00048 2.69715 A62 1.81432 -0.00003 0.00000 0.00735 0.00746 1.82178 A63 1.96133 -0.00002 0.00000 -0.00010 -0.00025 1.96108 A64 1.53982 -0.00001 0.00000 0.00138 0.00121 1.54103 A65 2.34098 0.00003 0.00000 -0.00215 -0.00230 2.33868 A66 0.90131 0.00005 0.00000 -0.00018 -0.00010 0.90121 A67 1.86476 0.00001 0.00000 0.00108 0.00095 1.86572 A68 1.02926 -0.00001 0.00000 0.00140 0.00132 1.03058 A69 2.53865 0.00005 0.00000 -0.00674 -0.00689 2.53176 A70 0.83601 0.00002 0.00000 -0.00064 -0.00064 0.83537 A71 2.50531 -0.00005 0.00000 -0.01397 -0.01413 2.49118 A72 2.70516 0.00001 0.00000 0.00114 0.00114 2.70630 A73 0.85464 0.00001 0.00000 -0.00160 -0.00165 0.85299 A74 1.02517 0.00000 0.00000 -0.00009 -0.00022 1.02495 D1 0.10489 -0.00001 0.00000 -0.00221 -0.00220 0.10269 D2 -3.04463 0.00000 0.00000 -0.00340 -0.00341 -3.04804 D3 -2.89011 -0.00001 0.00000 -0.00312 -0.00313 -2.89325 D4 0.24355 -0.00001 0.00000 -0.00431 -0.00434 0.23921 D5 -1.27824 0.00001 0.00000 0.00117 0.00118 -1.27706 D6 2.89183 0.00000 0.00000 0.00128 0.00128 2.89311 D7 0.89642 0.00001 0.00000 0.00130 0.00130 0.89772 D8 1.72613 0.00001 0.00000 0.00199 0.00202 1.72815 D9 -0.38698 0.00001 0.00000 0.00210 0.00212 -0.38486 D10 -2.38239 0.00001 0.00000 0.00212 0.00214 -2.38026 D11 2.27068 0.00000 0.00000 0.00451 0.00452 2.27519 D12 -1.97870 0.00000 0.00000 0.00480 0.00482 -1.97387 D13 0.15240 -0.00001 0.00000 0.00512 0.00515 0.15755 D14 -0.73473 0.00000 0.00000 0.00365 0.00366 -0.73107 D15 1.29909 -0.00001 0.00000 0.00395 0.00396 1.30305 D16 -2.85300 -0.00001 0.00000 0.00427 0.00429 -2.84872 D17 -1.02255 0.00000 0.00000 0.00123 0.00125 -1.02130 D18 -3.03753 0.00001 0.00000 0.00086 0.00093 -3.03660 D19 1.12800 0.00000 0.00000 0.00156 0.00157 1.12956 D20 2.12658 -0.00001 0.00000 0.00236 0.00239 2.12897 D21 0.11160 0.00000 0.00000 0.00199 0.00207 0.11366 D22 -2.00606 0.00000 0.00000 0.00269 0.00271 -2.00336 D23 0.05455 0.00002 0.00000 -0.00057 -0.00059 0.05395 D24 -2.79979 -0.00002 0.00000 -0.02878 -0.02884 -2.82862 D25 -2.97850 -0.00001 0.00000 -0.06488 -0.06485 -3.04335 D26 -2.71846 0.00001 0.00000 -0.01328 -0.01331 -2.73177 D27 -3.09510 0.00002 0.00000 -0.00178 -0.00182 -3.09692 D28 0.33375 -0.00002 0.00000 -0.02999 -0.03006 0.30369 D29 0.15504 0.00000 0.00000 -0.06609 -0.06607 0.08897 D30 0.41508 0.00002 0.00000 -0.01449 -0.01453 0.40055 D31 -0.37765 0.00003 0.00000 0.01614 0.01618 -0.36146 D32 -0.87257 -0.00005 0.00000 0.01312 0.01313 -0.85944 D33 -2.42373 0.00003 0.00000 0.01532 0.01537 -2.40837 D34 -2.91866 -0.00005 0.00000 0.01229 0.01232 -2.90634 D35 1.77832 0.00004 0.00000 0.01565 0.01566 1.79399 D36 1.28339 -0.00004 0.00000 0.01262 0.01261 1.29601 D37 2.72216 0.00000 0.00000 0.00009 0.00009 2.72225 D38 0.71114 0.00000 0.00000 0.00016 0.00015 0.71130 D39 -1.45239 0.00000 0.00000 0.00010 0.00011 -1.45227 D40 -1.41485 0.00000 0.00000 0.00076 0.00076 -1.41409 D41 2.85732 0.00000 0.00000 0.00082 0.00082 2.85814 D42 0.69379 0.00000 0.00000 0.00077 0.00078 0.69457 D43 0.63235 -0.00001 0.00000 0.00034 0.00037 0.63272 D44 -1.37866 -0.00001 0.00000 0.00040 0.00042 -1.37824 D45 2.74099 -0.00001 0.00000 0.00034 0.00039 2.74138 D46 0.45849 -0.00002 0.00000 -0.03359 -0.03363 0.42485 D47 0.42836 -0.00003 0.00000 -0.02382 -0.02384 0.40452 D48 1.45973 -0.00003 0.00000 -0.01180 -0.01199 1.44774 D49 0.85751 0.00005 0.00000 -0.01529 -0.01533 0.84218 D50 -3.09212 0.00000 0.00000 -0.00035 -0.00035 -3.09247 D51 -1.07556 0.00000 0.00000 -0.00043 -0.00042 -1.07599 D52 1.04879 0.00000 0.00000 -0.00054 -0.00053 1.04826 D53 -0.98869 0.00000 0.00000 -0.00024 -0.00023 -0.98892 D54 1.02787 0.00000 0.00000 -0.00031 -0.00031 1.02756 D55 -3.13096 0.00000 0.00000 -0.00043 -0.00041 -3.13137 D56 1.03793 0.00000 0.00000 -0.00028 -0.00028 1.03765 D57 3.05449 0.00000 0.00000 -0.00036 -0.00035 3.05413 D58 -1.10434 0.00000 0.00000 -0.00047 -0.00046 -1.10480 D59 1.14601 0.00000 0.00000 -0.00001 0.00000 1.14601 D60 -3.09386 0.00000 0.00000 -0.00003 -0.00003 -3.09389 D61 -0.98790 0.00000 0.00000 -0.00011 -0.00011 -0.98800 D62 -0.99561 0.00000 0.00000 -0.00007 -0.00007 -0.99568 D63 1.04771 0.00000 0.00000 -0.00009 -0.00009 1.04761 D64 -3.12951 0.00000 0.00000 -0.00017 -0.00017 -3.12968 D65 -3.01325 0.00000 0.00000 -0.00008 -0.00008 -3.01332 D66 -0.96993 0.00000 0.00000 -0.00010 -0.00010 -0.97003 D67 1.13603 0.00000 0.00000 -0.00019 -0.00018 1.13586 D68 1.39022 0.00000 0.00000 0.00038 0.00038 1.39060 D69 -2.81868 0.00001 0.00000 0.00031 0.00031 -2.81837 D70 -0.77839 0.00000 0.00000 0.00012 0.00012 -0.77827 D71 -0.76168 0.00000 0.00000 0.00027 0.00027 -0.76142 D72 1.31260 0.00000 0.00000 0.00020 0.00020 1.31280 D73 -2.93030 0.00000 0.00000 0.00001 0.00001 -2.93029 D74 -2.78157 0.00000 0.00000 0.00026 0.00026 -2.78131 D75 -0.70728 0.00000 0.00000 0.00019 0.00019 -0.70709 D76 1.33300 0.00000 0.00000 -0.00001 0.00000 1.33300 D77 -2.87794 0.00000 0.00000 -0.00228 -0.00229 -2.88023 D78 1.33268 0.00000 0.00000 -0.00190 -0.00190 1.33079 D79 -0.75223 0.00000 0.00000 -0.00209 -0.00206 -0.75429 D80 1.31347 0.00000 0.00000 -0.00204 -0.00204 1.31143 D81 -0.75909 0.00000 0.00000 -0.00165 -0.00165 -0.76074 D82 -2.84400 0.00000 0.00000 -0.00185 -0.00182 -2.84582 D83 -0.76439 0.00000 0.00000 -0.00172 -0.00173 -0.76612 D84 -2.83695 0.00000 0.00000 -0.00133 -0.00134 -2.83829 D85 1.36132 0.00000 0.00000 -0.00153 -0.00150 1.35982 D86 -3.13621 0.00001 0.00000 -0.00234 -0.00248 -3.13869 D87 -1.07022 0.00000 0.00000 -0.00355 -0.00356 -1.07379 D88 1.04166 0.00000 0.00000 -0.00263 -0.00263 1.03903 D89 -1.02905 0.00001 0.00000 -0.00191 -0.00201 -1.03106 D90 1.03693 0.00000 0.00000 -0.00312 -0.00309 1.03384 D91 -3.13437 0.00000 0.00000 -0.00220 -0.00216 -3.13653 D92 1.04962 0.00001 0.00000 -0.00223 -0.00233 1.04729 D93 3.11561 0.00000 0.00000 -0.00344 -0.00341 3.11219 D94 -1.05570 0.00000 0.00000 -0.00252 -0.00248 -1.05818 D95 -2.17089 -0.00001 0.00000 -0.02081 -0.02082 -2.19171 D96 -2.43135 0.00001 0.00000 -0.03570 -0.03545 -2.46680 D97 2.02027 -0.00002 0.00000 -0.02042 -0.02049 1.99978 D98 1.75981 0.00001 0.00000 -0.03531 -0.03513 1.72468 D99 -0.04191 -0.00002 0.00000 -0.02076 -0.02078 -0.06270 D100 -0.30237 0.00000 0.00000 -0.03565 -0.03542 -0.33779 D101 -0.70514 -0.00001 0.00000 0.00399 0.00402 -0.70112 D102 2.19522 0.00003 0.00000 0.02849 0.02848 2.22370 D103 2.38988 0.00000 0.00000 0.03149 0.03155 2.42142 D104 1.92763 -0.00002 0.00000 0.02452 0.02453 1.95215 D105 -2.84137 -0.00001 0.00000 0.00476 0.00486 -2.83651 D106 0.05900 0.00003 0.00000 0.02927 0.02932 0.08832 D107 0.25365 0.00000 0.00000 0.03227 0.03239 0.28604 D108 -0.20860 -0.00003 0.00000 0.02530 0.02537 -0.18323 D109 1.40716 -0.00001 0.00000 0.00507 0.00513 1.41229 D110 -1.97566 0.00003 0.00000 0.02958 0.02959 -1.94607 D111 -1.78100 0.00000 0.00000 0.03258 0.03265 -1.74835 D112 -2.24325 -0.00002 0.00000 0.02561 0.02563 -2.21762 D113 0.00181 0.00001 0.00000 0.02935 0.02943 0.03123 D114 0.03660 0.00002 0.00000 0.01812 0.01815 0.05475 D115 0.91385 0.00002 0.00000 0.04706 0.04676 0.96061 D116 0.21022 0.00000 0.00000 0.02463 0.02445 0.23468 D117 -0.34485 0.00002 0.00000 0.02516 0.02522 -0.31963 D118 2.83561 0.00003 0.00000 0.01257 0.01259 2.84820 D119 3.07305 -0.00002 0.00000 -0.00210 -0.00207 3.07097 D120 -0.02968 -0.00001 0.00000 -0.01469 -0.01470 -0.04439 D121 2.89887 0.00002 0.00000 0.03960 0.03960 2.93847 D122 -0.14607 0.00000 0.00000 -0.01768 -0.01763 -0.16369 D123 2.57502 0.00001 0.00000 -0.02493 -0.02498 2.55004 D124 -0.51127 -0.00002 0.00000 0.01499 0.01496 -0.49632 D125 3.09364 -0.00001 0.00000 -0.00281 -0.00281 3.09083 D126 2.48901 -0.00002 0.00000 -0.01260 -0.01265 2.47637 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.088098 0.001800 NO RMS Displacement 0.009448 0.001200 NO Predicted change in Energy=-2.763864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970510 0.994706 -0.386229 2 6 0 0.009295 0.037535 -0.470533 3 6 0 0.463726 -1.377896 -0.728496 4 1 0 1.026215 -1.417082 -1.669990 5 1 0 -0.431276 -1.979440 -0.871431 6 6 0 1.311320 -1.965400 0.415198 7 1 0 1.229985 -3.057217 0.367587 8 1 0 0.875041 -1.662681 1.376220 9 6 0 2.794235 -1.588603 0.366922 10 1 0 3.317468 -2.093132 1.188191 11 1 0 3.224300 -1.982703 -0.565166 12 6 0 3.081317 -0.087211 0.438808 13 1 0 2.781377 0.315239 1.415734 14 1 0 4.162541 0.071478 0.347388 15 6 0 2.382221 0.720857 -0.658502 16 1 0 2.863265 1.696609 -0.767415 17 1 0 2.484300 0.220378 -1.627688 18 6 0 0.691288 2.327288 0.156543 19 1 0 1.460398 2.557026 0.902781 20 1 0 0.780955 3.066774 -0.649704 21 6 0 -0.690956 2.382044 0.782249 22 1 0 -0.984259 3.424359 0.937152 23 1 0 -0.686008 1.884298 1.759018 24 6 0 -1.665696 1.661892 -0.141590 25 1 0 -2.679643 1.675418 0.263292 26 1 0 -1.699479 2.173347 -1.115230 27 7 0 -1.265506 0.275330 -0.331983 28 6 0 -2.850057 -1.090839 0.082661 29 8 0 -3.783496 -0.396684 -0.135907 30 8 0 -2.310201 -2.091763 0.412483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359123 0.000000 3 C 2.450146 1.508807 0.000000 4 H 2.732739 2.142133 1.097425 0.000000 5 H 3.323548 2.103096 1.087803 1.754486 0.000000 6 C 3.085557 2.547850 1.540004 2.174844 2.166161 7 H 4.129606 3.430746 2.146781 2.623601 2.335927 8 H 3.190148 2.655324 2.163356 3.059831 2.618919 9 C 3.250645 3.331898 2.583720 2.702652 3.477096 10 H 4.185899 4.270259 3.511281 3.725061 4.278791 11 H 3.738522 3.798232 2.830765 2.524310 3.668384 12 C 2.511322 3.206210 3.143287 3.230949 4.199473 13 H 2.643480 3.364456 3.582727 3.950092 4.562655 14 H 3.402882 4.233155 4.115756 4.015242 5.176384 15 C 1.463575 2.476496 2.844343 2.726287 3.905472 16 H 2.054383 3.314484 3.900241 3.726186 4.937424 17 H 2.105318 2.738264 2.728690 2.192961 3.729841 18 C 1.465723 2.470082 3.816211 4.179558 4.567799 19 H 2.083838 3.215513 4.374704 4.754072 5.225494 20 H 2.097336 3.131110 4.456673 4.605008 5.194511 21 C 2.459781 2.748916 4.213406 4.836891 4.671685 22 H 3.387577 3.799908 5.285140 5.854806 5.725191 23 H 2.852633 2.977394 4.260460 5.058548 4.681092 24 C 2.730306 2.356339 3.757554 4.366059 3.913536 25 H 3.769465 3.232885 4.493010 5.199473 4.438551 26 H 3.008235 2.810202 4.176164 4.541844 4.348956 27 N 2.349513 1.304171 2.425000 3.147460 2.463926 28 C 4.377909 3.123323 3.423673 4.266580 2.747800 29 O 4.959759 3.832205 4.399186 5.150529 3.779351 30 O 4.574636 3.270121 3.083198 3.990433 2.278467 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097971 1.757286 0.000000 9 C 1.530799 2.145626 2.169672 0.000000 10 H 2.153709 2.441401 2.487186 1.096724 0.000000 11 H 2.149629 2.449878 3.064378 1.099572 1.759299 12 C 2.580900 3.500492 2.868537 1.530281 2.154312 13 H 2.891964 3.857316 2.747335 2.173657 2.477785 14 H 3.504702 4.288243 3.856613 2.151398 2.471160 15 C 3.084743 4.080974 3.477490 2.560245 3.493350 16 H 4.149387 5.153125 4.453429 3.476219 4.288686 17 H 3.213548 4.036961 3.893467 2.710524 3.738404 18 C 4.344941 5.415499 4.176270 4.449814 5.244162 19 H 4.551077 5.644400 4.286341 4.387768 5.015390 20 H 5.170888 6.224128 5.145966 5.172945 6.036256 21 C 4.800428 5.783383 4.377779 5.299537 6.021582 22 H 5.881465 6.872999 5.433945 6.303330 7.000756 23 H 4.540413 5.479569 3.894159 5.109899 5.672179 24 C 4.725451 5.560055 4.451053 5.542137 6.379690 25 H 5.404296 6.139536 5.001729 6.374003 7.143021 26 H 5.341943 6.175703 5.248865 6.045040 6.976987 27 N 3.495595 4.221699 3.354964 4.521528 5.378122 28 C 4.265267 4.538124 3.984551 5.673324 6.345483 29 O 5.359267 5.697976 5.058779 6.703735 7.419897 30 O 3.623726 3.669745 3.355393 5.129377 5.680878 11 12 13 14 15 11 H 0.000000 12 C 2.149720 0.000000 13 H 3.066053 1.098323 0.000000 14 H 2.435716 1.096624 1.763065 0.000000 15 C 2.833204 1.531600 2.150885 2.145472 0.000000 16 H 3.702510 2.164378 2.584768 2.360498 1.093324 17 H 2.555409 2.172889 3.059358 2.596072 1.095546 18 C 5.051043 3.409064 3.162654 4.144237 2.470662 19 H 5.086783 3.136023 2.652116 3.713218 2.580481 20 H 5.610196 4.052671 3.979783 4.626134 2.840327 21 C 6.016292 4.521639 4.090243 5.392982 3.778852 22 H 7.014645 5.395219 4.906698 6.170833 4.603066 23 H 5.970430 4.452252 3.821329 5.365394 4.075785 24 C 6.113472 5.092186 4.900530 6.061094 4.187884 25 H 6.994621 6.027133 5.744645 7.028170 5.232910 26 H 6.466755 5.511912 5.471418 6.396904 4.356443 27 N 5.031048 4.429495 4.408330 5.474194 3.689311 28 C 6.173565 6.026219 5.955434 7.113199 5.586438 29 O 7.197842 6.895777 6.783214 7.974476 6.287931 30 O 5.621244 5.752164 5.720519 6.824972 5.574644 16 17 18 19 20 16 H 0.000000 17 H 1.750126 0.000000 18 C 2.443141 3.292027 0.000000 19 H 2.344762 3.593268 1.095984 0.000000 20 H 2.495440 3.458296 1.097686 1.769660 0.000000 21 C 3.937482 4.534628 1.518257 2.161821 2.164687 22 H 4.549078 5.373528 2.149505 2.594185 2.400408 23 H 4.360668 4.928414 2.158960 2.406816 3.058132 24 C 4.572127 4.637771 2.467186 3.415324 2.866701 25 H 5.637963 5.688520 3.435040 4.280901 3.839944 26 H 4.600749 4.645505 2.712355 3.768872 2.677215 27 N 4.388210 3.967735 2.877191 3.763154 3.475789 28 C 6.413621 5.753256 4.922415 5.706096 5.568335 29 O 6.997150 6.472361 5.246832 6.107512 5.752717 30 O 6.519867 5.700485 5.348126 6.005751 6.106880 21 22 23 24 25 21 C 0.000000 22 H 1.093820 0.000000 23 H 1.096290 1.770934 0.000000 24 C 1.523882 2.175852 2.149781 0.000000 25 H 2.173364 2.527293 2.501081 1.091879 0.000000 26 H 2.158958 2.507756 3.061367 1.100319 1.763229 27 N 2.451503 3.406786 2.701274 1.455663 2.077109 28 C 4.148742 4.959675 4.042860 3.005083 2.777381 29 O 4.257716 4.856703 4.288129 2.953447 2.381483 30 O 4.772172 5.697456 4.501135 3.848676 3.788192 26 27 28 29 30 26 H 0.000000 27 N 2.098636 0.000000 28 C 3.662469 2.132873 0.000000 29 O 3.450690 2.613489 1.183610 0.000000 30 O 4.571439 2.692350 1.184093 2.311844 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969557 0.995258 -0.385073 2 6 0 0.006815 0.039660 -0.469784 3 6 0 0.458443 -1.375181 -0.735781 4 1 0 1.017152 -1.410909 -1.679661 5 1 0 -0.437873 -1.974980 -0.877818 6 6 0 1.309819 -1.968774 0.401944 7 1 0 1.226924 -3.060269 0.349844 8 1 0 0.877727 -1.669758 1.366012 9 6 0 2.793003 -1.593604 0.349452 10 1 0 3.318848 -2.102399 1.166409 11 1 0 3.218880 -1.984120 -0.586061 12 6 0 3.082253 -0.092901 0.426816 13 1 0 2.786687 0.305606 1.406687 14 1 0 4.163305 0.064851 0.331811 15 6 0 2.379834 0.720866 -0.664143 16 1 0 2.861668 1.696492 -0.770660 17 1 0 2.477448 0.224541 -1.635922 18 6 0 0.694158 2.325778 0.164669 19 1 0 1.466504 2.551269 0.908859 20 1 0 0.781563 3.068702 -0.638660 21 6 0 -0.685528 2.379484 0.796084 22 1 0 -0.976907 3.421468 0.956740 23 1 0 -0.677340 1.877428 1.770622 24 6 0 -1.664820 1.664623 -0.127049 25 1 0 -2.677139 1.677618 0.281903 26 1 0 -1.701815 2.180410 -1.098284 27 7 0 -1.267129 0.278420 -0.325136 28 6 0 -2.851740 -1.087602 0.089760 29 8 0 -3.785165 -0.391335 -0.122046 30 8 0 -2.311840 -2.090639 0.413026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198700 0.5470889 0.3854632 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.8278250465 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.8029729319 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512109865 A.U. after 11 cycles Convg = 0.5740D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003131 -0.000006011 -0.000001785 2 6 -0.000016083 0.000043007 0.000009250 3 6 0.000024092 -0.000025938 0.000003473 4 1 0.000000061 -0.000002544 0.000000614 5 1 -0.000038680 -0.000013062 -0.000009596 6 6 -0.000000360 0.000000927 0.000000611 7 1 -0.000006938 -0.000000333 0.000001531 8 1 0.000000611 0.000000862 0.000002047 9 6 0.000000219 -0.000010754 0.000005085 10 1 -0.000002398 -0.000003754 0.000001929 11 1 -0.000003243 -0.000005651 0.000001245 12 6 0.000001667 0.000002784 0.000001154 13 1 -0.000001321 -0.000001399 -0.000000251 14 1 -0.000000030 -0.000004321 -0.000001072 15 6 0.000000813 -0.000003073 -0.000006788 16 1 0.000001823 -0.000003144 -0.000003251 17 1 0.000000741 -0.000005519 0.000000469 18 6 0.000006242 0.000011168 -0.000001156 19 1 0.000002050 0.000001042 -0.000000371 20 1 0.000004831 0.000002515 -0.000001053 21 6 -0.000010962 0.000008528 0.000002586 22 1 0.000000280 0.000002227 0.000000028 23 1 0.000003127 0.000002447 -0.000001501 24 6 0.000063013 0.000006604 -0.000019659 25 1 -0.000066362 -0.000014219 0.000020442 26 1 0.000009035 0.000003012 -0.000003814 27 7 0.000038688 0.000003607 -0.000008126 28 6 0.000004184 0.000067884 -0.000010586 29 8 -0.000184834 0.000183505 -0.000067757 30 8 0.000166603 -0.000240400 0.000086303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240400 RMS 0.000045629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193018 RMS 0.000021723 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.00890 0.00012 0.00070 0.00152 0.00215 Eigenvalues --- 0.00365 0.00433 0.00446 0.00518 0.00545 Eigenvalues --- 0.00972 0.01001 0.01639 0.01867 0.02219 Eigenvalues --- 0.02242 0.02701 0.03044 0.03444 0.03460 Eigenvalues --- 0.03879 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04397 0.04492 0.04528 0.04611 0.04912 Eigenvalues --- 0.05075 0.05517 0.05703 0.06172 0.06458 Eigenvalues --- 0.06689 0.07030 0.07634 0.07708 0.07892 Eigenvalues --- 0.08159 0.08667 0.08872 0.09150 0.09361 Eigenvalues --- 0.10670 0.10905 0.11472 0.12830 0.15421 Eigenvalues --- 0.16155 0.16852 0.20297 0.21295 0.22588 Eigenvalues --- 0.23624 0.25781 0.26425 0.26670 0.28042 Eigenvalues --- 0.28705 0.29451 0.29896 0.30860 0.32022 Eigenvalues --- 0.33049 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35298 0.36027 Eigenvalues --- 0.40363 0.48699 0.61913 0.709341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R34 R31 1 0.57670 0.28042 -0.28016 0.26860 0.26827 A72 R9 A67 D115 A71 1 0.25276 0.22459 -0.17115 -0.16186 -0.15849 RFO step: Lambda0=9.068586750D-09 Lambda=-4.05942915D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143579 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 0.00001 0.00000 0.00000 0.00000 2.56838 R2 2.76576 0.00001 0.00000 -0.00001 -0.00001 2.76574 R3 2.76981 0.00001 0.00000 0.00005 0.00005 2.76987 R4 2.85123 0.00003 0.00000 0.00016 0.00016 2.85139 R5 2.46453 0.00000 0.00000 -0.00014 -0.00014 2.46439 R6 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R7 2.05565 0.00002 0.00000 0.00014 0.00015 2.05580 R8 2.91019 0.00000 0.00000 -0.00001 -0.00001 2.91017 R9 5.19259 0.00004 0.00000 -0.00246 -0.00248 5.19011 R10 4.30568 -0.00005 0.00000 0.00242 0.00244 4.30812 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R12 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 R13 2.89279 0.00000 0.00000 0.00000 0.00000 2.89279 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R15 2.07789 0.00000 0.00000 0.00001 0.00001 2.07790 R16 2.89181 0.00001 0.00000 0.00004 0.00004 2.89185 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89430 0.00000 0.00000 0.00001 0.00001 2.89431 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06609 R21 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R22 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R23 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R24 2.86909 0.00000 0.00000 0.00009 0.00009 2.86918 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R27 2.87972 0.00000 0.00000 -0.00001 -0.00001 2.87971 R28 2.06335 0.00005 0.00000 0.00023 0.00023 2.06358 R29 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 R30 2.75080 0.00002 0.00000 -0.00001 -0.00001 2.75080 R31 5.24849 0.00002 0.00000 -0.00007 -0.00008 5.24841 R32 4.50035 -0.00005 0.00000 0.00548 0.00550 4.50585 R33 4.03055 -0.00002 0.00000 -0.00016 -0.00017 4.03038 R34 4.93878 0.00007 0.00000 -0.00002 -0.00003 4.93875 R35 5.08780 0.00007 0.00000 -0.00043 -0.00043 5.08737 R36 2.23670 0.00017 0.00000 0.00028 0.00029 2.23699 R37 2.23761 0.00019 0.00000 0.00026 0.00026 2.23787 A1 2.13988 0.00000 0.00000 -0.00004 -0.00004 2.13984 A2 2.12766 0.00000 0.00000 -0.00007 -0.00007 2.12759 A3 2.00728 0.00000 0.00000 0.00016 0.00016 2.00744 A4 2.04684 -0.00001 0.00000 0.00016 0.00016 2.04701 A5 2.16073 0.00000 0.00000 0.00001 0.00001 2.16074 A6 2.07558 0.00000 0.00000 -0.00017 -0.00018 2.07540 A7 1.91192 0.00000 0.00000 0.00004 0.00004 1.91197 A8 1.86861 0.00000 0.00000 -0.00008 -0.00008 1.86853 A9 1.97869 0.00000 0.00000 0.00003 0.00003 1.97872 A10 1.86422 0.00000 0.00000 0.00002 0.00001 1.86424 A11 1.91921 0.00000 0.00000 0.00000 0.00000 1.91922 A12 1.91714 0.00000 0.00000 -0.00001 -0.00001 1.91712 A13 2.09415 -0.00002 0.00000 0.00106 0.00106 2.09521 A14 2.25455 -0.00001 0.00000 -0.00009 -0.00010 2.25445 A15 1.88280 0.00000 0.00000 -0.00004 -0.00004 1.88276 A16 1.90302 0.00000 0.00000 0.00000 0.00001 1.90303 A17 1.99967 0.00000 0.00000 0.00006 0.00006 1.99972 A18 1.85795 0.00000 0.00000 0.00000 0.00000 1.85794 A19 1.89205 0.00000 0.00000 0.00001 0.00001 1.89207 A20 1.92267 0.00000 0.00000 -0.00003 -0.00003 1.92264 A21 1.90214 0.00000 0.00000 -0.00002 -0.00002 1.90212 A22 1.89378 0.00000 0.00000 0.00001 0.00001 1.89379 A23 2.00617 0.00000 0.00000 -0.00001 -0.00001 2.00616 A24 1.85803 0.00000 0.00000 0.00000 0.00000 1.85802 A25 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A26 1.89451 0.00000 0.00000 0.00001 0.00001 1.89453 A27 1.92843 0.00000 0.00000 0.00000 -0.00001 1.92842 A28 1.89972 0.00000 0.00000 -0.00001 -0.00001 1.89971 A29 1.98051 0.00000 0.00000 0.00001 0.00001 1.98052 A30 1.86542 0.00000 0.00000 0.00001 0.00002 1.86544 A31 1.89577 0.00000 0.00000 0.00001 0.00001 1.89578 A32 1.89016 0.00000 0.00000 -0.00002 -0.00002 1.89015 A33 1.98855 0.00001 0.00000 0.00002 0.00002 1.98858 A34 1.85036 0.00000 0.00000 0.00001 0.00001 1.85037 A35 1.91764 0.00000 0.00000 -0.00002 -0.00002 1.91762 A36 1.91920 0.00000 0.00000 0.00002 0.00002 1.91922 A37 1.92864 0.00000 0.00000 -0.00005 -0.00005 1.92860 A38 1.85311 0.00000 0.00000 0.00001 0.00001 1.85313 A39 1.88497 0.00000 0.00000 0.00001 0.00001 1.88498 A40 1.90173 0.00000 0.00000 0.00005 0.00005 1.90178 A41 1.93782 0.00000 0.00000 0.00000 0.00000 1.93782 A42 1.87713 0.00000 0.00000 0.00000 0.00000 1.87713 A43 1.92913 0.00000 0.00000 -0.00005 -0.00005 1.92908 A44 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A45 1.91437 0.00000 0.00000 0.00003 0.00003 1.91440 A46 1.92485 0.00000 0.00000 -0.00006 -0.00006 1.92480 A47 1.89173 0.00000 0.00000 0.00003 0.00003 1.89176 A48 1.88355 0.00000 0.00000 -0.00001 -0.00001 1.88355 A49 1.94406 0.00000 0.00000 0.00000 0.00000 1.94407 A50 1.90548 0.00000 0.00000 0.00001 0.00001 1.90549 A51 1.94264 -0.00001 0.00000 0.00003 0.00003 1.94267 A52 1.91391 0.00000 0.00000 0.00001 0.00001 1.91392 A53 1.93220 0.00000 0.00000 -0.00004 -0.00004 1.93216 A54 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A55 1.89188 0.00000 0.00000 -0.00005 -0.00006 1.89182 A56 1.91289 0.00000 0.00000 0.00006 0.00006 1.91295 A57 1.59132 -0.00002 0.00000 -0.00013 -0.00013 1.59120 A58 1.93638 0.00001 0.00000 -0.00212 -0.00213 1.93425 A59 2.04463 -0.00001 0.00000 0.00019 0.00020 2.04483 A60 2.25241 0.00001 0.00000 0.00028 0.00028 2.25269 A61 2.69715 0.00004 0.00000 -0.00087 -0.00089 2.69626 A62 1.82178 -0.00003 0.00000 0.00070 0.00070 1.82248 A63 1.96108 0.00000 0.00000 -0.00004 -0.00004 1.96104 A64 1.54103 -0.00003 0.00000 0.00083 0.00083 1.54186 A65 2.33868 0.00003 0.00000 -0.00121 -0.00122 2.33747 A66 0.90121 0.00007 0.00000 0.00019 0.00020 0.90141 A67 1.86572 0.00002 0.00000 0.00038 0.00039 1.86610 A68 1.03058 0.00001 0.00000 0.00032 0.00032 1.03090 A69 2.53176 0.00000 0.00000 -0.00352 -0.00354 2.52823 A70 0.83537 0.00001 0.00000 0.00004 0.00004 0.83541 A71 2.49118 0.00000 0.00000 -0.00384 -0.00386 2.48732 A72 2.70630 0.00003 0.00000 0.00029 0.00029 2.70658 A73 0.85299 0.00001 0.00000 -0.00039 -0.00039 0.85261 A74 1.02495 0.00001 0.00000 -0.00026 -0.00027 1.02469 D1 0.10269 0.00000 0.00000 0.00044 0.00044 0.10313 D2 -3.04804 0.00001 0.00000 0.00038 0.00038 -3.04766 D3 -2.89325 0.00000 0.00000 -0.00006 -0.00006 -2.89331 D4 0.23921 0.00000 0.00000 -0.00012 -0.00012 0.23909 D5 -1.27706 0.00000 0.00000 -0.00017 -0.00016 -1.27722 D6 2.89311 0.00000 0.00000 -0.00021 -0.00021 2.89290 D7 0.89772 0.00000 0.00000 -0.00023 -0.00023 0.89749 D8 1.72815 0.00000 0.00000 0.00029 0.00029 1.72844 D9 -0.38486 0.00000 0.00000 0.00024 0.00024 -0.38463 D10 -2.38026 0.00000 0.00000 0.00023 0.00023 -2.38003 D11 2.27519 0.00000 0.00000 0.00024 0.00024 2.27544 D12 -1.97387 0.00000 0.00000 0.00027 0.00027 -1.97360 D13 0.15755 0.00000 0.00000 0.00030 0.00030 0.15785 D14 -0.73107 0.00000 0.00000 -0.00021 -0.00021 -0.73128 D15 1.30305 0.00000 0.00000 -0.00018 -0.00018 1.30287 D16 -2.84872 -0.00001 0.00000 -0.00015 -0.00015 -2.84887 D17 -1.02130 0.00000 0.00000 -0.00055 -0.00055 -1.02185 D18 -3.03660 0.00000 0.00000 -0.00055 -0.00055 -3.03715 D19 1.12956 0.00000 0.00000 -0.00050 -0.00050 1.12907 D20 2.12897 -0.00001 0.00000 -0.00050 -0.00050 2.12847 D21 0.11366 -0.00001 0.00000 -0.00050 -0.00050 0.11316 D22 -2.00336 -0.00001 0.00000 -0.00045 -0.00045 -2.00380 D23 0.05395 0.00000 0.00000 -0.00022 -0.00022 0.05373 D24 -2.82862 0.00000 0.00000 -0.00242 -0.00242 -2.83104 D25 -3.04335 -0.00002 0.00000 -0.00957 -0.00956 -3.05291 D26 -2.73177 0.00001 0.00000 0.00075 0.00075 -2.73102 D27 -3.09692 0.00001 0.00000 -0.00028 -0.00028 -3.09720 D28 0.30369 0.00001 0.00000 -0.00247 -0.00248 0.30122 D29 0.08897 -0.00002 0.00000 -0.00962 -0.00962 0.07935 D30 0.40055 0.00001 0.00000 0.00070 0.00070 0.40124 D31 -0.36146 0.00001 0.00000 0.00204 0.00204 -0.35943 D32 -0.85944 -0.00003 0.00000 0.00067 0.00067 -0.85877 D33 -2.40837 0.00001 0.00000 0.00202 0.00202 -2.40635 D34 -2.90634 -0.00003 0.00000 0.00065 0.00065 -2.90569 D35 1.79399 0.00002 0.00000 0.00201 0.00201 1.79600 D36 1.29601 -0.00002 0.00000 0.00064 0.00064 1.29665 D37 2.72225 0.00000 0.00000 0.00013 0.00013 2.72238 D38 0.71130 0.00000 0.00000 0.00015 0.00015 0.71145 D39 -1.45227 0.00000 0.00000 0.00015 0.00015 -1.45212 D40 -1.41409 0.00000 0.00000 0.00021 0.00021 -1.41388 D41 2.85814 0.00000 0.00000 0.00023 0.00023 2.85837 D42 0.69457 0.00000 0.00000 0.00023 0.00023 0.69480 D43 0.63272 0.00000 0.00000 0.00022 0.00022 0.63294 D44 -1.37824 0.00000 0.00000 0.00024 0.00024 -1.37799 D45 2.74138 -0.00001 0.00000 0.00024 0.00024 2.74162 D46 0.42485 -0.00001 0.00000 -0.00353 -0.00353 0.42133 D47 0.40452 -0.00001 0.00000 -0.00253 -0.00253 0.40199 D48 1.44774 -0.00001 0.00000 0.00344 0.00342 1.45116 D49 0.84218 0.00002 0.00000 -0.00028 -0.00028 0.84190 D50 -3.09247 0.00000 0.00000 0.00016 0.00016 -3.09231 D51 -1.07599 0.00000 0.00000 0.00015 0.00015 -1.07584 D52 1.04826 0.00000 0.00000 0.00017 0.00018 1.04844 D53 -0.98892 0.00000 0.00000 0.00016 0.00016 -0.98877 D54 1.02756 0.00000 0.00000 0.00015 0.00015 1.02770 D55 -3.13137 0.00000 0.00000 0.00017 0.00017 -3.13120 D56 1.03765 0.00000 0.00000 0.00014 0.00014 1.03779 D57 3.05413 0.00000 0.00000 0.00013 0.00013 3.05426 D58 -1.10480 0.00000 0.00000 0.00015 0.00015 -1.10465 D59 1.14601 0.00000 0.00000 -0.00003 -0.00003 1.14597 D60 -3.09389 0.00000 0.00000 -0.00002 -0.00002 -3.09391 D61 -0.98800 0.00000 0.00000 -0.00004 -0.00004 -0.98804 D62 -0.99568 0.00000 0.00000 -0.00001 -0.00001 -0.99568 D63 1.04761 0.00000 0.00000 0.00000 0.00000 1.04762 D64 -3.12968 0.00000 0.00000 -0.00002 -0.00002 -3.12970 D65 -3.01332 0.00000 0.00000 -0.00001 -0.00001 -3.01333 D66 -0.97003 0.00000 0.00000 0.00000 0.00000 -0.97003 D67 1.13586 0.00000 0.00000 -0.00002 -0.00002 1.13583 D68 1.39060 0.00000 0.00000 -0.00006 -0.00006 1.39054 D69 -2.81837 0.00000 0.00000 -0.00002 -0.00002 -2.81838 D70 -0.77827 0.00000 0.00000 -0.00002 -0.00002 -0.77829 D71 -0.76142 0.00000 0.00000 -0.00007 -0.00007 -0.76148 D72 1.31280 0.00000 0.00000 -0.00002 -0.00002 1.31278 D73 -2.93029 0.00000 0.00000 -0.00002 -0.00002 -2.93031 D74 -2.78131 0.00000 0.00000 -0.00008 -0.00008 -2.78139 D75 -0.70709 0.00000 0.00000 -0.00003 -0.00003 -0.70713 D76 1.33300 0.00000 0.00000 -0.00003 -0.00003 1.33297 D77 -2.88023 0.00000 0.00000 -0.00022 -0.00022 -2.88045 D78 1.33079 0.00000 0.00000 -0.00019 -0.00019 1.33059 D79 -0.75429 0.00000 0.00000 -0.00018 -0.00018 -0.75448 D80 1.31143 0.00000 0.00000 -0.00020 -0.00020 1.31123 D81 -0.76074 0.00000 0.00000 -0.00017 -0.00017 -0.76091 D82 -2.84582 0.00000 0.00000 -0.00016 -0.00016 -2.84598 D83 -0.76612 0.00000 0.00000 -0.00016 -0.00016 -0.76628 D84 -2.83829 0.00000 0.00000 -0.00013 -0.00013 -2.83842 D85 1.35982 0.00000 0.00000 -0.00012 -0.00012 1.35969 D86 -3.13869 0.00001 0.00000 -0.00027 -0.00028 -3.13897 D87 -1.07379 0.00000 0.00000 -0.00025 -0.00025 -1.07404 D88 1.03903 0.00000 0.00000 -0.00019 -0.00019 1.03883 D89 -1.03106 0.00001 0.00000 -0.00022 -0.00022 -1.03129 D90 1.03384 0.00000 0.00000 -0.00020 -0.00020 1.03364 D91 -3.13653 0.00000 0.00000 -0.00014 -0.00014 -3.13667 D92 1.04729 0.00000 0.00000 -0.00022 -0.00022 1.04706 D93 3.11219 0.00000 0.00000 -0.00020 -0.00020 3.11199 D94 -1.05818 0.00000 0.00000 -0.00014 -0.00014 -1.05832 D95 -2.19171 0.00000 0.00000 -0.00153 -0.00153 -2.19324 D96 -2.46680 -0.00002 0.00000 -0.00443 -0.00443 -2.47123 D97 1.99978 0.00001 0.00000 -0.00156 -0.00156 1.99822 D98 1.72468 -0.00002 0.00000 -0.00446 -0.00445 1.72023 D99 -0.06270 0.00000 0.00000 -0.00160 -0.00160 -0.06430 D100 -0.33779 -0.00002 0.00000 -0.00450 -0.00450 -0.34229 D101 -0.70112 0.00000 0.00000 0.00035 0.00035 -0.70077 D102 2.22370 0.00000 0.00000 0.00223 0.00223 2.22593 D103 2.42142 0.00001 0.00000 0.00433 0.00434 2.42576 D104 1.95215 -0.00003 0.00000 -0.00033 -0.00032 1.95183 D105 -2.83651 0.00000 0.00000 0.00038 0.00038 -2.83613 D106 0.08832 0.00000 0.00000 0.00226 0.00226 0.09058 D107 0.28604 0.00001 0.00000 0.00436 0.00436 0.29040 D108 -0.18323 -0.00003 0.00000 -0.00030 -0.00029 -0.18353 D109 1.41229 0.00000 0.00000 0.00038 0.00038 1.41267 D110 -1.94607 0.00000 0.00000 0.00226 0.00226 -1.94381 D111 -1.74835 0.00001 0.00000 0.00436 0.00437 -1.74398 D112 -2.21762 -0.00003 0.00000 -0.00030 -0.00029 -2.21791 D113 0.03123 0.00000 0.00000 0.00254 0.00254 0.03378 D114 0.05475 0.00000 0.00000 0.00140 0.00140 0.05614 D115 0.96061 -0.00001 0.00000 0.00915 0.00913 0.96974 D116 0.23468 0.00001 0.00000 0.00315 0.00315 0.23782 D117 -0.31963 0.00000 0.00000 0.00229 0.00229 -0.31734 D118 2.84820 0.00000 0.00000 0.00100 0.00100 2.84920 D119 3.07097 0.00000 0.00000 0.00015 0.00015 3.07112 D120 -0.04439 0.00000 0.00000 -0.00114 -0.00114 -0.04552 D121 2.93847 0.00001 0.00000 0.00600 0.00599 2.94446 D122 -0.16369 -0.00001 0.00000 -0.00232 -0.00232 -0.16602 D123 2.55004 -0.00001 0.00000 -0.00698 -0.00698 2.54306 D124 -0.49632 -0.00002 0.00000 -0.00030 -0.00030 -0.49661 D125 3.09083 0.00000 0.00000 0.00035 0.00034 3.09117 D126 2.47637 -0.00001 0.00000 -0.00605 -0.00605 2.47032 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017722 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-1.983698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970549 0.994701 -0.385809 2 6 0 0.009288 0.037545 -0.469790 3 6 0 0.463424 -1.378105 -0.727572 4 1 0 1.025260 -1.417735 -1.669442 5 1 0 -0.431851 -1.979582 -0.869667 6 6 0 1.311694 -1.965340 0.415750 7 1 0 1.230275 -3.057164 0.368428 8 1 0 0.875995 -1.662391 1.376964 9 6 0 2.794599 -1.588611 0.366568 10 1 0 3.318278 -2.093115 1.187567 11 1 0 3.224106 -1.982802 -0.565743 12 6 0 3.081785 -0.087207 0.438196 13 1 0 2.782413 0.315311 1.415265 14 1 0 4.162965 0.071425 0.346142 15 6 0 2.382114 0.720828 -0.658778 16 1 0 2.863119 1.696564 -0.768022 17 1 0 2.483676 0.220254 -1.627975 18 6 0 0.691330 2.327414 0.156716 19 1 0 1.460636 2.557446 0.902662 20 1 0 0.780618 3.066742 -0.649720 21 6 0 -0.690740 2.382144 0.782926 22 1 0 -0.984067 3.424446 0.937872 23 1 0 -0.685353 1.884476 1.759731 24 6 0 -1.665790 1.661844 -0.140467 25 1 0 -2.679657 1.675106 0.264954 26 1 0 -1.700171 2.173339 -1.114065 27 7 0 -1.265411 0.275366 -0.331040 28 6 0 -2.850758 -1.090787 0.080139 29 8 0 -3.783799 -0.398031 -0.145285 30 8 0 -2.311346 -2.090155 0.415854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359126 0.000000 3 C 2.450344 1.508892 0.000000 4 H 2.733231 2.142242 1.097428 0.000000 5 H 3.323733 2.103166 1.087880 1.754561 0.000000 6 C 3.085567 2.547939 1.539998 2.174843 2.166206 7 H 4.129642 3.430837 2.146746 2.623485 2.335963 8 H 3.190055 2.655459 2.163355 3.059857 2.618859 9 C 3.250651 3.331941 2.583763 2.702794 3.477228 10 H 4.185924 4.270358 3.511295 3.725128 4.278852 11 H 3.738505 3.798166 2.830762 2.524357 3.668569 12 C 2.511340 3.206281 3.143445 3.231368 4.199670 13 H 2.643538 3.364641 3.582892 3.950500 4.562778 14 H 3.402897 4.233193 4.115896 4.015641 5.176597 15 C 1.463569 2.476468 2.844578 2.726893 3.905776 16 H 2.054391 3.314459 3.900482 3.726814 4.937734 17 H 2.105302 2.738132 2.728899 2.193560 3.730229 18 C 1.465750 2.470059 3.816383 4.180013 4.567846 19 H 2.083871 3.215577 4.375004 4.754717 5.225637 20 H 2.097398 3.131032 4.456830 4.605455 5.194598 21 C 2.459841 2.748905 4.213451 4.837131 4.671482 22 H 3.387671 3.799916 5.285208 5.855100 5.725003 23 H 2.852552 2.977322 4.260376 5.058658 4.680699 24 C 2.730486 2.356414 3.757597 4.366156 3.913352 25 H 3.769674 3.232937 4.492901 5.199419 4.438102 26 H 3.008702 2.810508 4.176514 4.542271 4.349152 27 N 2.349459 1.304097 2.424887 3.147234 2.463683 28 C 4.378213 3.123367 3.423266 4.265142 2.746489 29 O 4.959978 3.831780 4.397557 5.146834 3.776452 30 O 4.574913 3.270598 3.084442 3.991684 2.279757 6 7 8 9 10 6 C 0.000000 7 H 1.095878 0.000000 8 H 1.097973 1.757285 0.000000 9 C 1.530800 2.145638 2.169650 0.000000 10 H 2.153697 2.441339 2.487195 1.096725 0.000000 11 H 2.149640 2.449958 3.064376 1.099576 1.759300 12 C 2.580913 3.500515 2.868449 1.530301 2.154334 13 H 2.891957 3.857277 2.747217 2.173668 2.477804 14 H 3.504712 4.288267 3.856537 2.151410 2.471179 15 C 3.084787 4.081067 3.477409 2.560271 3.493375 16 H 4.149431 5.153216 4.453337 3.476258 4.288726 17 H 3.213592 4.037091 3.893410 2.710510 3.738384 18 C 4.345077 5.415623 4.176321 4.450060 5.244482 19 H 4.551358 5.644672 4.286466 4.388239 5.015947 20 H 5.170988 6.224230 5.145993 5.173130 6.036512 21 C 4.800539 5.783440 4.377877 5.299795 6.021952 22 H 5.881575 6.873052 5.434017 6.303605 7.001143 23 H 4.540437 5.479522 3.894173 5.110117 5.672536 24 C 4.725596 5.560144 4.451270 5.542347 6.379994 25 H 5.404301 6.139435 5.001812 6.374139 7.143244 26 H 5.342315 6.176039 5.249256 6.045452 6.977462 27 N 3.495702 4.221784 3.355265 4.521587 5.378297 28 C 4.266554 4.539227 3.987126 5.674497 6.347288 29 O 5.360529 5.698757 5.062562 6.704833 7.422217 30 O 3.625189 3.671571 3.356465 5.130755 5.682272 11 12 13 14 15 11 H 0.000000 12 C 2.149751 0.000000 13 H 3.066074 1.098321 0.000000 14 H 2.435742 1.096625 1.763073 0.000000 15 C 2.833235 1.531605 2.150892 2.145464 0.000000 16 H 3.702562 2.164398 2.584786 2.360516 1.093326 17 H 2.555392 2.172862 3.059344 2.596016 1.095550 18 C 5.051225 3.409385 3.163090 4.144589 2.470810 19 H 5.087228 3.136566 2.652740 3.713838 2.580772 20 H 5.610310 4.052941 3.980166 4.626439 2.840455 21 C 6.016451 4.521999 4.090775 5.393389 3.779009 22 H 7.014835 5.395604 4.907239 6.171290 4.603262 23 H 5.970556 4.452563 3.821824 5.365777 4.075858 24 C 6.113541 5.092494 4.901016 6.061402 4.188040 25 H 6.994624 6.027435 5.745125 7.028503 5.233111 26 H 6.467045 5.512412 5.472051 6.397391 4.356848 27 N 5.030922 4.429593 4.408634 5.474251 3.689212 28 C 6.173883 6.027474 5.957540 7.114338 5.586671 29 O 7.197153 6.897341 6.786701 7.975772 6.287607 30 O 5.622836 5.753100 5.721142 6.825978 5.575394 16 17 18 19 20 16 H 0.000000 17 H 1.750139 0.000000 18 C 2.443314 3.292074 0.000000 19 H 2.345050 3.593494 1.095984 0.000000 20 H 2.495635 3.458306 1.097687 1.769660 0.000000 21 C 3.937686 4.534658 1.518305 2.161825 2.164727 22 H 4.549339 5.373607 2.149567 2.594128 2.400523 23 H 4.360791 4.928379 2.158959 2.406807 3.058149 24 C 4.572313 4.637771 2.467248 3.415371 2.866703 25 H 5.638250 5.688565 3.435225 4.281030 3.840153 26 H 4.601160 4.645774 2.712545 3.769009 2.677331 27 N 4.388111 3.967459 2.877089 3.763142 3.475567 28 C 6.413821 5.752622 4.923043 5.707387 5.568180 29 O 6.996903 6.470076 5.248432 6.110412 5.752652 30 O 6.520421 5.701531 5.347722 6.005416 6.106494 21 22 23 24 25 21 C 0.000000 22 H 1.093820 0.000000 23 H 1.096289 1.770929 0.000000 24 C 1.523879 2.175850 2.149784 0.000000 25 H 2.173473 2.527455 2.501088 1.092002 0.000000 26 H 2.158964 2.507692 3.061372 1.100319 1.763327 27 N 2.451464 3.406757 2.701300 1.455659 2.077155 28 C 4.149799 4.960602 4.045022 3.004962 2.777337 29 O 4.261216 4.860355 4.294100 2.954501 2.384392 30 O 4.771012 5.696051 4.499728 3.847562 3.786240 26 27 28 29 30 26 H 0.000000 27 N 2.098677 0.000000 28 C 3.661214 2.132784 0.000000 29 O 3.448475 2.613474 1.183762 0.000000 30 O 4.570729 2.692122 1.184232 2.312202 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969611 0.995066 -0.384936 2 6 0 0.006653 0.039602 -0.468749 3 6 0 0.457662 -1.375541 -0.734673 4 1 0 1.015228 -1.411868 -1.679210 5 1 0 -0.439075 -1.975169 -0.875358 6 6 0 1.310215 -1.968881 0.402294 7 1 0 1.227065 -3.060377 0.350622 8 1 0 0.879238 -1.669495 1.366748 9 6 0 2.793408 -1.593978 0.348106 10 1 0 3.320048 -2.102747 1.164567 11 1 0 3.218195 -1.984721 -0.587812 12 6 0 3.083001 -0.093293 0.424933 13 1 0 2.788558 0.305405 1.405061 14 1 0 4.163977 0.064252 0.328728 15 6 0 2.379560 0.720439 -0.665399 16 1 0 2.861429 1.695978 -0.772578 17 1 0 2.476093 0.223924 -1.637193 18 6 0 0.694674 2.325802 0.164585 19 1 0 1.467625 2.551548 0.908068 20 1 0 0.781386 3.068488 -0.639041 21 6 0 -0.684506 2.379718 0.797203 22 1 0 -0.975687 3.421742 0.957961 23 1 0 -0.675447 1.877823 1.771815 24 6 0 -1.664674 1.664759 -0.124920 25 1 0 -2.676700 1.677658 0.285086 26 1 0 -1.702694 2.180507 -1.096136 27 7 0 -1.267081 0.278570 -0.323270 28 6 0 -2.852474 -1.087172 0.089093 29 8 0 -3.785548 -0.392168 -0.129160 30 8 0 -2.312959 -2.088722 0.418070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0199292 0.5469145 0.3854143 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.7845706576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.7597191019 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512110133 A.U. after 9 cycles Convg = 0.6205D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001343 -0.000001051 -0.000000075 2 6 0.000006847 -0.000002089 -0.000001706 3 6 -0.000005645 -0.000005022 0.000003270 4 1 -0.000001401 -0.000003200 0.000001747 5 1 0.000002333 0.000008540 -0.000004469 6 6 -0.000001845 0.000000148 0.000001139 7 1 -0.000003860 -0.000000563 0.000002494 8 1 -0.000001724 0.000000950 0.000002142 9 6 -0.000002176 -0.000002609 0.000001675 10 1 -0.000002971 -0.000002487 0.000001823 11 1 -0.000002667 -0.000003737 0.000002054 12 6 -0.000000686 -0.000002777 0.000000476 13 1 0.000000138 -0.000001688 0.000000202 14 1 -0.000000089 -0.000004431 0.000000597 15 6 0.000000951 -0.000001787 -0.000000250 16 1 0.000002330 -0.000003524 -0.000000837 17 1 0.000000347 -0.000003424 0.000000201 18 6 0.000002740 -0.000000946 -0.000001388 19 1 0.000002862 -0.000000628 -0.000001835 20 1 0.000003570 -0.000001097 -0.000002090 21 6 0.000003742 0.000000869 -0.000001701 22 1 0.000003748 0.000002343 -0.000003004 23 1 0.000002066 0.000002717 -0.000001332 24 6 -0.000004687 0.000001411 -0.000000441 25 1 0.000005549 0.000006909 -0.000003661 26 1 0.000002314 0.000001731 -0.000001353 27 7 -0.000009085 0.000001548 0.000001637 28 6 -0.000040414 0.000051964 -0.000017011 29 8 0.000029562 -0.000022967 0.000008657 30 8 0.000006809 -0.000015105 0.000013040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051964 RMS 0.000008978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031266 RMS 0.000002829 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.00897 0.00015 0.00060 0.00153 0.00217 Eigenvalues --- 0.00366 0.00433 0.00447 0.00524 0.00546 Eigenvalues --- 0.00972 0.00999 0.01638 0.01867 0.02219 Eigenvalues --- 0.02241 0.02701 0.03043 0.03444 0.03459 Eigenvalues --- 0.03879 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04397 0.04492 0.04527 0.04611 0.04912 Eigenvalues --- 0.05075 0.05517 0.05702 0.06172 0.06458 Eigenvalues --- 0.06688 0.07030 0.07634 0.07708 0.07891 Eigenvalues --- 0.08159 0.08651 0.08872 0.09150 0.09361 Eigenvalues --- 0.10670 0.10905 0.11471 0.12821 0.15421 Eigenvalues --- 0.16154 0.16850 0.20297 0.21294 0.22587 Eigenvalues --- 0.23622 0.25780 0.26424 0.26668 0.28041 Eigenvalues --- 0.28705 0.29449 0.29894 0.30859 0.32022 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35298 0.36026 Eigenvalues --- 0.40363 0.48698 0.61894 0.708541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R31 R34 1 0.57682 0.27990 -0.27709 0.26922 0.26853 A72 R9 A67 D115 A71 1 0.25288 0.22485 -0.17122 -0.16325 -0.15816 RFO step: Lambda0=4.707705181D-10 Lambda=-3.33321295D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040764 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56838 0.00000 0.00000 0.00000 0.00000 2.56837 R2 2.76574 0.00000 0.00000 0.00000 0.00000 2.76574 R3 2.76987 0.00000 0.00000 0.00000 0.00000 2.76986 R4 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85139 R5 2.46439 0.00000 0.00000 0.00000 0.00000 2.46438 R6 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R7 2.05580 0.00000 0.00000 -0.00001 -0.00001 2.05579 R8 2.91017 0.00000 0.00000 -0.00001 -0.00001 2.91016 R9 5.19011 0.00001 0.00000 -0.00018 -0.00018 5.18993 R10 4.30812 0.00000 0.00000 0.00182 0.00182 4.30993 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R12 2.07487 0.00000 0.00000 -0.00001 -0.00001 2.07486 R13 2.89279 0.00000 0.00000 0.00000 0.00000 2.89279 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R15 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 R16 2.89185 0.00000 0.00000 0.00000 0.00000 2.89185 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89431 0.00000 0.00000 0.00000 0.00000 2.89432 R20 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R23 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R24 2.86918 0.00000 0.00000 0.00001 0.00001 2.86919 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R27 2.87971 0.00000 0.00000 0.00001 0.00001 2.87972 R28 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R29 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 R30 2.75080 0.00000 0.00000 0.00000 0.00000 2.75080 R31 5.24841 -0.00001 0.00000 0.00033 0.00033 5.24873 R32 4.50585 0.00001 0.00000 0.00192 0.00192 4.50777 R33 4.03038 0.00000 0.00000 0.00015 0.00015 4.03053 R34 4.93875 -0.00001 0.00000 0.00017 0.00017 4.93892 R35 5.08737 0.00000 0.00000 -0.00012 -0.00012 5.08725 R36 2.23699 -0.00003 0.00000 -0.00006 -0.00006 2.23693 R37 2.23787 0.00002 0.00000 0.00000 0.00001 2.23788 A1 2.13984 0.00000 0.00000 0.00000 0.00000 2.13984 A2 2.12759 0.00000 0.00000 -0.00002 -0.00002 2.12756 A3 2.00744 0.00000 0.00000 0.00002 0.00002 2.00747 A4 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 A5 2.16074 0.00000 0.00000 0.00002 0.00002 2.16076 A6 2.07540 0.00000 0.00000 -0.00004 -0.00004 2.07536 A7 1.91197 0.00000 0.00000 0.00000 0.00000 1.91197 A8 1.86853 0.00000 0.00000 -0.00002 -0.00003 1.86850 A9 1.97872 0.00000 0.00000 0.00002 0.00002 1.97874 A10 1.86424 0.00000 0.00000 -0.00004 -0.00004 1.86420 A11 1.91922 0.00000 0.00000 -0.00002 -0.00002 1.91919 A12 1.91712 0.00000 0.00000 0.00006 0.00006 1.91719 A13 2.09521 0.00000 0.00000 -0.00010 -0.00010 2.09511 A14 2.25445 0.00000 0.00000 -0.00118 -0.00118 2.25327 A15 1.88276 0.00000 0.00000 0.00001 0.00001 1.88277 A16 1.90303 0.00000 0.00000 0.00001 0.00001 1.90304 A17 1.99972 0.00000 0.00000 -0.00003 -0.00003 1.99969 A18 1.85794 0.00000 0.00000 0.00001 0.00001 1.85795 A19 1.89207 0.00000 0.00000 0.00001 0.00001 1.89207 A20 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A21 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A22 1.89379 0.00000 0.00000 0.00000 0.00000 1.89379 A23 2.00616 0.00000 0.00000 0.00000 0.00000 2.00617 A24 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 A25 1.90358 0.00000 0.00000 -0.00001 -0.00001 1.90357 A26 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A27 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A28 1.89971 0.00000 0.00000 -0.00001 -0.00001 1.89970 A29 1.98052 0.00000 0.00000 0.00002 0.00002 1.98054 A30 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A31 1.89578 0.00000 0.00000 0.00000 0.00000 1.89577 A32 1.89015 0.00000 0.00000 0.00000 0.00000 1.89014 A33 1.98858 0.00000 0.00000 0.00000 0.00000 1.98857 A34 1.85037 0.00000 0.00000 0.00001 0.00001 1.85038 A35 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A36 1.91922 0.00000 0.00000 -0.00001 -0.00001 1.91922 A37 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A38 1.85313 0.00000 0.00000 0.00000 0.00000 1.85313 A39 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A40 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A41 1.93782 0.00000 0.00000 0.00002 0.00002 1.93783 A42 1.87713 0.00000 0.00000 0.00000 0.00000 1.87713 A43 1.92908 0.00000 0.00000 -0.00001 -0.00001 1.92907 A44 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A45 1.91440 0.00000 0.00000 -0.00001 -0.00001 1.91438 A46 1.92480 0.00000 0.00000 0.00000 0.00000 1.92479 A47 1.89176 0.00000 0.00000 0.00002 0.00002 1.89178 A48 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A49 1.94407 0.00000 0.00000 0.00000 0.00000 1.94407 A50 1.90549 0.00000 0.00000 0.00000 0.00000 1.90548 A51 1.94267 0.00000 0.00000 -0.00002 -0.00002 1.94264 A52 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A53 1.93216 0.00000 0.00000 -0.00002 -0.00002 1.93214 A54 1.86905 0.00000 0.00000 -0.00002 -0.00002 1.86903 A55 1.89182 0.00000 0.00000 0.00004 0.00004 1.89187 A56 1.91295 0.00000 0.00000 0.00001 0.00001 1.91296 A57 1.59120 0.00000 0.00000 -0.00003 -0.00003 1.59117 A58 1.93425 0.00000 0.00000 -0.00040 -0.00041 1.93384 A59 2.04483 0.00000 0.00000 0.00003 0.00003 2.04485 A60 2.25269 0.00000 0.00000 -0.00019 -0.00019 2.25250 A61 2.69626 0.00000 0.00000 -0.00044 -0.00044 2.69582 A62 1.82248 0.00000 0.00000 -0.00011 -0.00011 1.82237 A63 1.96104 0.00000 0.00000 0.00006 0.00006 1.96110 A64 1.54186 0.00000 0.00000 0.00042 0.00042 1.54228 A65 2.33747 0.00000 0.00000 -0.00038 -0.00038 2.33708 A66 0.90141 0.00000 0.00000 0.00000 0.00000 0.90141 A67 1.86610 0.00000 0.00000 -0.00006 -0.00006 1.86604 A68 1.03090 0.00000 0.00000 -0.00001 -0.00001 1.03089 A69 2.52823 0.00000 0.00000 -0.00137 -0.00137 2.52686 A70 0.83541 0.00000 0.00000 -0.00004 -0.00004 0.83537 A71 2.48732 0.00000 0.00000 -0.00112 -0.00112 2.48620 A72 2.70658 0.00000 0.00000 0.00012 0.00012 2.70670 A73 0.85261 0.00000 0.00000 -0.00015 -0.00015 0.85246 A74 1.02469 0.00000 0.00000 -0.00017 -0.00017 1.02452 D1 0.10313 0.00000 0.00000 -0.00009 -0.00009 0.10304 D2 -3.04766 0.00000 0.00000 -0.00007 -0.00007 -3.04773 D3 -2.89331 0.00000 0.00000 -0.00010 -0.00010 -2.89341 D4 0.23909 0.00000 0.00000 -0.00009 -0.00009 0.23900 D5 -1.27722 0.00000 0.00000 0.00010 0.00010 -1.27712 D6 2.89290 0.00000 0.00000 0.00010 0.00010 2.89300 D7 0.89749 0.00000 0.00000 0.00009 0.00009 0.89759 D8 1.72844 0.00000 0.00000 0.00011 0.00011 1.72855 D9 -0.38463 0.00000 0.00000 0.00011 0.00011 -0.38452 D10 -2.38003 0.00000 0.00000 0.00010 0.00010 -2.37993 D11 2.27544 0.00000 0.00000 0.00006 0.00006 2.27550 D12 -1.97360 0.00000 0.00000 0.00006 0.00006 -1.97354 D13 0.15785 0.00000 0.00000 0.00007 0.00007 0.15791 D14 -0.73128 0.00000 0.00000 0.00005 0.00005 -0.73123 D15 1.30287 0.00000 0.00000 0.00005 0.00005 1.30292 D16 -2.84887 0.00000 0.00000 0.00006 0.00006 -2.84881 D17 -1.02185 0.00000 0.00000 0.00008 0.00008 -1.02177 D18 -3.03715 0.00000 0.00000 0.00014 0.00014 -3.03702 D19 1.12907 0.00000 0.00000 0.00006 0.00006 1.12913 D20 2.12847 0.00000 0.00000 0.00007 0.00007 2.12853 D21 0.11316 0.00000 0.00000 0.00013 0.00013 0.11329 D22 -2.00380 0.00000 0.00000 0.00005 0.00005 -2.00375 D23 0.05373 0.00000 0.00000 0.00004 0.00004 0.05377 D24 -2.83104 0.00000 0.00000 0.00054 0.00054 -2.83050 D25 -3.05291 0.00000 0.00000 -0.00059 -0.00059 -3.05351 D26 -2.73102 0.00000 0.00000 0.00114 0.00114 -2.72988 D27 -3.09720 0.00000 0.00000 0.00005 0.00005 -3.09715 D28 0.30122 0.00000 0.00000 0.00056 0.00056 0.30177 D29 0.07935 0.00000 0.00000 -0.00058 -0.00058 0.07877 D30 0.40124 0.00000 0.00000 0.00115 0.00115 0.40239 D31 -0.35943 0.00000 0.00000 -0.00059 -0.00059 -0.36001 D32 -0.85877 0.00000 0.00000 -0.00099 -0.00099 -0.85977 D33 -2.40635 0.00000 0.00000 -0.00055 -0.00055 -2.40690 D34 -2.90569 0.00000 0.00000 -0.00096 -0.00096 -2.90665 D35 1.79600 0.00000 0.00000 -0.00054 -0.00054 1.79546 D36 1.29665 0.00000 0.00000 -0.00095 -0.00094 1.29571 D37 2.72238 0.00000 0.00000 0.00003 0.00003 2.72241 D38 0.71145 0.00000 0.00000 0.00001 0.00001 0.71146 D39 -1.45212 0.00000 0.00000 0.00002 0.00002 -1.45210 D40 -1.41388 0.00000 0.00000 0.00002 0.00002 -1.41386 D41 2.85837 0.00000 0.00000 0.00001 0.00001 2.85838 D42 0.69480 0.00000 0.00000 0.00002 0.00002 0.69482 D43 0.63294 0.00000 0.00000 0.00000 0.00000 0.63294 D44 -1.37799 0.00000 0.00000 -0.00002 -0.00002 -1.37801 D45 2.74162 0.00000 0.00000 -0.00001 -0.00001 2.74161 D46 0.42133 0.00000 0.00000 0.00090 0.00090 0.42223 D47 0.40199 0.00000 0.00000 0.00069 0.00069 0.40268 D48 1.45116 0.00000 0.00000 0.00281 0.00281 1.45397 D49 0.84190 0.00000 0.00000 0.00113 0.00113 0.84303 D50 -3.09231 0.00000 0.00000 -0.00002 -0.00002 -3.09232 D51 -1.07584 0.00000 0.00000 -0.00002 -0.00002 -1.07585 D52 1.04844 0.00000 0.00000 -0.00001 -0.00001 1.04843 D53 -0.98877 0.00000 0.00000 -0.00002 -0.00002 -0.98879 D54 1.02770 0.00000 0.00000 -0.00002 -0.00002 1.02768 D55 -3.13120 0.00000 0.00000 -0.00002 -0.00002 -3.13122 D56 1.03779 0.00000 0.00000 -0.00001 -0.00001 1.03778 D57 3.05426 0.00000 0.00000 -0.00001 -0.00001 3.05425 D58 -1.10465 0.00000 0.00000 -0.00001 -0.00001 -1.10465 D59 1.14597 0.00000 0.00000 -0.00004 -0.00004 1.14593 D60 -3.09391 0.00000 0.00000 -0.00005 -0.00005 -3.09396 D61 -0.98804 0.00000 0.00000 -0.00005 -0.00005 -0.98809 D62 -0.99568 0.00000 0.00000 -0.00004 -0.00004 -0.99572 D63 1.04762 0.00000 0.00000 -0.00005 -0.00005 1.04757 D64 -3.12970 0.00000 0.00000 -0.00005 -0.00005 -3.12974 D65 -3.01333 0.00000 0.00000 -0.00003 -0.00003 -3.01337 D66 -0.97003 0.00000 0.00000 -0.00004 -0.00004 -0.97008 D67 1.13583 0.00000 0.00000 -0.00004 -0.00004 1.13579 D68 1.39054 0.00000 0.00000 0.00001 0.00001 1.39054 D69 -2.81838 0.00000 0.00000 0.00001 0.00001 -2.81837 D70 -0.77829 0.00000 0.00000 0.00000 0.00000 -0.77828 D71 -0.76148 0.00000 0.00000 0.00000 0.00000 -0.76148 D72 1.31278 0.00000 0.00000 0.00000 0.00000 1.31279 D73 -2.93031 0.00000 0.00000 0.00000 0.00000 -2.93031 D74 -2.78139 0.00000 0.00000 0.00000 0.00000 -2.78139 D75 -0.70713 0.00000 0.00000 0.00001 0.00001 -0.70712 D76 1.33297 0.00000 0.00000 0.00000 0.00000 1.33297 D77 -2.88045 0.00000 0.00000 -0.00002 -0.00002 -2.88047 D78 1.33059 0.00000 0.00000 -0.00001 -0.00001 1.33058 D79 -0.75448 0.00000 0.00000 -0.00002 -0.00002 -0.75449 D80 1.31123 0.00000 0.00000 -0.00002 -0.00002 1.31121 D81 -0.76091 0.00000 0.00000 -0.00001 -0.00001 -0.76092 D82 -2.84598 0.00000 0.00000 -0.00002 -0.00002 -2.84600 D83 -0.76628 0.00000 0.00000 -0.00002 -0.00002 -0.76630 D84 -2.83842 0.00000 0.00000 -0.00001 -0.00001 -2.83843 D85 1.35969 0.00000 0.00000 -0.00001 -0.00001 1.35968 D86 -3.13897 0.00000 0.00000 -0.00002 -0.00002 -3.13899 D87 -1.07404 0.00000 0.00000 -0.00005 -0.00005 -1.07409 D88 1.03883 0.00000 0.00000 -0.00005 -0.00005 1.03878 D89 -1.03129 0.00000 0.00000 -0.00002 -0.00002 -1.03131 D90 1.03364 0.00000 0.00000 -0.00005 -0.00005 1.03359 D91 -3.13667 0.00000 0.00000 -0.00005 -0.00005 -3.13672 D92 1.04706 0.00000 0.00000 -0.00002 -0.00002 1.04704 D93 3.11199 0.00000 0.00000 -0.00006 -0.00006 3.11193 D94 -1.05832 0.00000 0.00000 -0.00005 -0.00005 -1.05838 D95 -2.19324 0.00000 0.00000 0.00031 0.00031 -2.19293 D96 -2.47123 0.00000 0.00000 -0.00016 -0.00016 -2.47139 D97 1.99822 0.00000 0.00000 0.00033 0.00033 1.99855 D98 1.72023 0.00000 0.00000 -0.00014 -0.00014 1.72009 D99 -0.06430 0.00000 0.00000 0.00030 0.00030 -0.06399 D100 -0.34229 0.00000 0.00000 -0.00016 -0.00016 -0.34245 D101 -0.70077 0.00000 0.00000 0.00003 0.00003 -0.70074 D102 2.22593 0.00000 0.00000 -0.00043 -0.00043 2.22550 D103 2.42576 0.00000 0.00000 0.00029 0.00029 2.42605 D104 1.95183 0.00000 0.00000 -0.00136 -0.00136 1.95047 D105 -2.83613 0.00000 0.00000 0.00004 0.00004 -2.83609 D106 0.09058 0.00000 0.00000 -0.00042 -0.00042 0.09016 D107 0.29040 0.00000 0.00000 0.00030 0.00030 0.29070 D108 -0.18353 0.00000 0.00000 -0.00135 -0.00135 -0.18488 D109 1.41267 0.00000 0.00000 0.00003 0.00003 1.41270 D110 -1.94381 0.00000 0.00000 -0.00043 -0.00043 -1.94424 D111 -1.74398 0.00000 0.00000 0.00029 0.00029 -1.74369 D112 -2.21791 0.00000 0.00000 -0.00136 -0.00136 -2.21927 D113 0.03378 0.00000 0.00000 -0.00051 -0.00051 0.03326 D114 0.05614 0.00000 0.00000 -0.00026 -0.00026 0.05588 D115 0.96974 0.00000 0.00000 0.00162 0.00162 0.97136 D116 0.23782 0.00000 0.00000 0.00013 0.00013 0.23795 D117 -0.31734 0.00000 0.00000 -0.00055 -0.00055 -0.31790 D118 2.84920 0.00000 0.00000 -0.00028 -0.00028 2.84892 D119 3.07112 0.00000 0.00000 -0.00007 -0.00007 3.07105 D120 -0.04552 0.00000 0.00000 0.00021 0.00021 -0.04531 D121 2.94446 0.00000 0.00000 0.00045 0.00045 2.94491 D122 -0.16602 0.00000 0.00000 -0.00011 -0.00011 -0.16613 D123 2.54306 0.00000 0.00000 -0.00177 -0.00177 2.54129 D124 -0.49661 0.00000 0.00000 -0.00116 -0.00116 -0.49777 D125 3.09117 0.00000 0.00000 0.00007 0.00007 3.09124 D126 2.47032 0.00000 0.00000 -0.00224 -0.00224 2.46807 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004588 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.643117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970590 0.994773 -0.385817 2 6 0 0.009311 0.037649 -0.469912 3 6 0 0.463400 -1.377993 -0.727804 4 1 0 1.025328 -1.417547 -1.669622 5 1 0 -0.431902 -1.979373 -0.870113 6 6 0 1.311543 -1.965416 0.415510 7 1 0 1.230092 -3.057230 0.368037 8 1 0 0.875792 -1.662576 1.376732 9 6 0 2.794460 -1.588717 0.366469 10 1 0 3.318073 -2.093325 1.187447 11 1 0 3.224024 -1.982812 -0.565856 12 6 0 3.081685 -0.087329 0.438294 13 1 0 2.782221 0.315088 1.415377 14 1 0 4.162881 0.071271 0.346379 15 6 0 2.382172 0.720871 -0.658663 16 1 0 2.863239 1.696596 -0.767734 17 1 0 2.483821 0.220407 -1.627909 18 6 0 0.691323 2.327474 0.156708 19 1 0 1.460587 2.557509 0.902696 20 1 0 0.780644 3.066811 -0.649717 21 6 0 -0.690778 2.382197 0.782858 22 1 0 -0.984096 3.424501 0.937811 23 1 0 -0.685431 1.884514 1.759656 24 6 0 -1.665815 1.661921 -0.140576 25 1 0 -2.679681 1.675185 0.264844 26 1 0 -1.700206 2.173460 -1.114150 27 7 0 -1.265391 0.275463 -0.331197 28 6 0 -2.850436 -1.090949 0.080709 29 8 0 -3.783648 -0.399020 -0.146376 30 8 0 -2.310623 -2.089478 0.418282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359124 0.000000 3 C 2.450351 1.508889 0.000000 4 H 2.733210 2.142239 1.097429 0.000000 5 H 3.323714 2.103142 1.087876 1.754533 0.000000 6 C 3.085627 2.547949 1.539993 2.174823 2.166246 7 H 4.129694 3.430851 2.146746 2.623460 2.336025 8 H 3.190152 2.655494 2.163360 3.059848 2.618919 9 C 3.250670 3.331914 2.583734 2.702738 3.477235 10 H 4.185951 4.270339 3.511274 3.725077 4.278884 11 H 3.738502 3.798138 2.830739 2.524299 3.668567 12 C 2.511340 3.206235 3.143409 3.231314 4.199650 13 H 2.643535 3.364568 3.582831 3.950432 4.562740 14 H 3.402895 4.233156 4.115872 4.015604 5.176585 15 C 1.463567 2.476467 2.844591 2.726883 3.905770 16 H 2.054394 3.314470 3.900503 3.726822 4.937731 17 H 2.105303 2.738167 2.728952 2.193590 3.730246 18 C 1.465747 2.470039 3.816386 4.179979 4.567815 19 H 2.083868 3.215580 4.375054 4.754718 5.225674 20 H 2.097394 3.130991 4.456795 4.605381 5.194498 21 C 2.459856 2.748902 4.213461 4.837120 4.671469 22 H 3.387679 3.799909 5.285212 5.855076 5.724977 23 H 2.852560 2.977340 4.260425 5.058681 4.680768 24 C 2.730542 2.356431 3.757588 4.366160 3.913284 25 H 3.769722 3.232966 4.492906 5.199447 4.438066 26 H 3.008807 2.810548 4.176514 4.542291 4.349042 27 N 2.349469 1.304094 2.424857 3.147230 2.463619 28 C 4.378142 3.123310 3.423097 4.265193 2.746391 29 O 4.960119 3.831696 4.397029 5.146254 3.775647 30 O 4.574444 3.270420 3.084627 3.992418 2.280718 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097970 1.757286 0.000000 9 C 1.530801 2.145643 2.169648 0.000000 10 H 2.153697 2.441354 2.487189 1.096725 0.000000 11 H 2.149644 2.449959 3.064375 1.099576 1.759299 12 C 2.580917 3.500521 2.868455 1.530302 2.154329 13 H 2.891941 3.857273 2.747202 2.173667 2.477810 14 H 3.504711 4.288268 3.856528 2.151404 2.471148 15 C 3.084839 4.081109 3.477475 2.560288 3.493385 16 H 4.149476 5.153252 4.453393 3.476266 4.288719 17 H 3.213661 4.037145 3.893488 2.710529 3.738390 18 C 4.345176 5.415715 4.176480 4.450139 5.244589 19 H 4.551529 5.644846 4.286702 4.388388 5.016134 20 H 5.171060 6.224283 5.146129 5.173203 6.036615 21 C 4.800622 5.783527 4.378015 5.299851 6.022033 22 H 5.881663 6.873144 5.434168 6.303671 7.001241 23 H 4.540550 5.479659 3.894341 5.110181 5.672625 24 C 4.725618 5.560157 4.451322 5.542364 6.380020 25 H 5.404308 6.139440 5.001833 6.374136 7.143243 26 H 5.342357 6.176053 5.249326 6.045513 6.977530 27 N 3.495668 4.221754 3.355247 4.521537 5.378250 28 C 4.266011 4.538670 3.986378 5.674000 6.346662 29 O 5.360064 5.698095 5.062294 6.704469 7.421873 30 O 3.624291 3.670930 3.354715 5.129846 5.681007 11 12 13 14 15 11 H 0.000000 12 C 2.149752 0.000000 13 H 3.066075 1.098321 0.000000 14 H 2.435751 1.096625 1.763073 0.000000 15 C 2.833237 1.531607 2.150893 2.145465 0.000000 16 H 3.702562 2.164396 2.584783 2.360509 1.093325 17 H 2.555393 2.172863 3.059345 2.596016 1.095552 18 C 5.051262 3.409457 3.163195 4.144653 2.470824 19 H 5.087325 3.136686 2.652925 3.713929 2.580775 20 H 5.610332 4.053043 3.980314 4.626554 2.840493 21 C 6.016479 4.522031 4.090812 5.393413 3.779022 22 H 7.014865 5.395650 4.907307 6.171330 4.603270 23 H 5.970600 4.452564 3.821811 5.365756 4.075845 24 C 6.113548 5.092516 4.901017 6.061435 4.188100 25 H 6.994623 6.027428 5.745082 7.028503 5.233157 26 H 6.467091 5.512506 5.472129 6.397510 4.356981 27 N 5.030877 4.429538 4.408543 5.474207 3.689218 28 C 6.173535 6.027037 5.956937 7.113927 5.586550 29 O 7.196655 6.897231 6.786727 7.975670 6.287601 30 O 5.622475 5.752042 5.719545 6.824973 5.574961 16 17 18 19 20 16 H 0.000000 17 H 1.750140 0.000000 18 C 2.443322 3.292057 0.000000 19 H 2.344982 3.593468 1.095984 0.000000 20 H 2.495720 3.458277 1.097687 1.769660 0.000000 21 C 3.937693 4.534668 1.518309 2.161821 2.164729 22 H 4.549343 5.373600 2.149562 2.594105 2.400519 23 H 4.360743 4.928388 2.158960 2.406802 3.058150 24 C 4.572402 4.637844 2.467273 3.415389 2.866723 25 H 5.638319 5.688642 3.435236 4.281025 3.840169 26 H 4.601351 4.645906 2.712602 3.769054 2.677385 27 N 4.388139 3.967503 2.877070 3.763135 3.475534 28 C 6.413762 5.752680 4.922951 5.707173 5.568234 29 O 6.997057 6.469915 5.248905 6.110943 5.753095 30 O 6.519956 5.701680 5.346921 6.004263 6.106051 21 22 23 24 25 21 C 0.000000 22 H 1.093821 0.000000 23 H 1.096290 1.770929 0.000000 24 C 1.523884 2.175856 2.149786 0.000000 25 H 2.173463 2.527450 2.501063 1.092002 0.000000 26 H 2.158971 2.507681 3.061375 1.100318 1.763314 27 N 2.451454 3.406751 2.701308 1.455659 2.077187 28 C 4.149684 4.960558 4.044686 3.005093 2.777509 29 O 4.261982 4.861304 4.294931 2.955120 2.385408 30 O 4.769978 5.695046 4.498126 3.847219 3.785819 26 27 28 29 30 26 H 0.000000 27 N 2.098683 0.000000 28 C 3.661568 2.132865 0.000000 29 O 3.448909 2.613562 1.183731 0.000000 30 O 4.570951 2.692057 1.184235 2.312204 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969625 0.995198 -0.384821 2 6 0 0.006638 0.039792 -0.468938 3 6 0 0.457591 -1.375307 -0.735176 4 1 0 1.015290 -1.411416 -1.679643 5 1 0 -0.439176 -1.974802 -0.876206 6 6 0 1.309961 -1.969024 0.401726 7 1 0 1.226766 -3.060501 0.349726 8 1 0 0.878895 -1.669894 1.366216 9 6 0 2.793174 -1.594164 0.347799 10 1 0 3.319706 -2.103173 1.164180 11 1 0 3.218053 -1.984670 -0.588177 12 6 0 3.082824 -0.093512 0.425071 13 1 0 2.788253 0.304934 1.405264 14 1 0 4.163825 0.063999 0.329076 15 6 0 2.379598 0.720566 -0.665144 16 1 0 2.861549 1.696102 -0.771977 17 1 0 2.476253 0.224313 -1.637062 18 6 0 0.694635 2.325838 0.164898 19 1 0 1.467516 2.551460 0.908492 20 1 0 0.781424 3.068658 -0.638596 21 6 0 -0.684603 2.379668 0.797408 22 1 0 -0.975767 3.421672 0.958324 23 1 0 -0.675632 1.877603 1.771934 24 6 0 -1.664729 1.664891 -0.124911 25 1 0 -2.676771 1.677741 0.285054 26 1 0 -1.702710 2.180836 -1.096023 27 7 0 -1.267101 0.278748 -0.323511 28 6 0 -2.852226 -1.087299 0.089295 29 8 0 -3.785461 -0.393067 -0.130551 30 8 0 -2.312328 -2.088079 0.419997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198646 0.5469563 0.3854489 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.7904056472 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.7655530102 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512110132 A.U. after 8 cycles Convg = 0.3742D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001331 -0.000000391 -0.000000507 2 6 -0.000000189 0.000001995 0.000001630 3 6 -0.000001651 -0.000001351 0.000001329 4 1 -0.000001360 -0.000001820 0.000001288 5 1 -0.000004219 0.000001000 0.000000428 6 6 -0.000002476 -0.000000558 0.000001712 7 1 -0.000004040 -0.000000536 0.000002413 8 1 -0.000001786 0.000000748 0.000001727 9 6 -0.000002095 -0.000002696 0.000001634 10 1 -0.000002761 -0.000002446 0.000002008 11 1 -0.000002558 -0.000003806 0.000001861 12 6 -0.000000158 -0.000002485 0.000000335 13 1 0.000000003 -0.000001578 0.000000085 14 1 -0.000000114 -0.000004102 0.000000392 15 6 0.000000758 -0.000002896 -0.000000164 16 1 0.000001891 -0.000003312 -0.000001017 17 1 0.000000137 -0.000003790 0.000000153 18 6 0.000002742 -0.000000005 -0.000001323 19 1 0.000002805 -0.000000395 -0.000001718 20 1 0.000003596 -0.000000625 -0.000002063 21 6 0.000002873 0.000001995 -0.000001644 22 1 0.000003823 0.000002571 -0.000002641 23 1 0.000002017 0.000002732 -0.000001526 24 6 0.000003009 0.000001930 -0.000001451 25 1 0.000000426 0.000003317 -0.000001311 26 1 0.000003060 0.000001944 -0.000001751 27 7 -0.000000531 0.000001166 -0.000003119 28 6 -0.000003855 0.000009619 -0.000000250 29 8 -0.000002971 0.000007055 -0.000000318 30 8 0.000002292 -0.000003282 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009619 RMS 0.000002467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005735 RMS 0.000000520 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.00902 0.00019 0.00053 0.00154 0.00219 Eigenvalues --- 0.00367 0.00433 0.00447 0.00532 0.00546 Eigenvalues --- 0.00972 0.00996 0.01637 0.01868 0.02221 Eigenvalues --- 0.02241 0.02701 0.03043 0.03444 0.03459 Eigenvalues --- 0.03879 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04398 0.04492 0.04526 0.04611 0.04912 Eigenvalues --- 0.05075 0.05518 0.05702 0.06172 0.06458 Eigenvalues --- 0.06688 0.07030 0.07633 0.07708 0.07891 Eigenvalues --- 0.08159 0.08647 0.08871 0.09150 0.09361 Eigenvalues --- 0.10670 0.10905 0.11471 0.12820 0.15421 Eigenvalues --- 0.16153 0.16850 0.20297 0.21293 0.22585 Eigenvalues --- 0.23621 0.25779 0.26423 0.26667 0.28041 Eigenvalues --- 0.28705 0.29448 0.29892 0.30858 0.32022 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35297 0.36026 Eigenvalues --- 0.40363 0.48697 0.61888 0.708061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R31 R34 1 0.57693 0.27965 -0.27715 0.26965 0.26853 A72 R9 A67 D115 A71 1 0.25288 0.22523 -0.17104 -0.16322 -0.15806 RFO step: Lambda0=5.409544340D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021150 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 0.00000 0.00000 -0.00001 -0.00001 2.56837 R2 2.76574 0.00000 0.00000 0.00000 0.00000 2.76574 R3 2.76986 0.00000 0.00000 0.00001 0.00001 2.76987 R4 2.85139 0.00000 0.00000 0.00000 0.00000 2.85138 R5 2.46438 0.00000 0.00000 0.00001 0.00001 2.46439 R6 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R7 2.05579 0.00000 0.00000 0.00000 0.00000 2.05579 R8 2.91016 0.00000 0.00000 0.00000 0.00000 2.91016 R9 5.18993 0.00000 0.00000 0.00021 0.00021 5.19014 R10 4.30993 0.00000 0.00000 0.00009 0.00009 4.31003 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R12 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R13 2.89279 0.00000 0.00000 0.00000 0.00000 2.89280 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R15 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 R16 2.89185 0.00000 0.00000 0.00000 0.00000 2.89185 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89432 0.00000 0.00000 0.00000 0.00000 2.89432 R20 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R23 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R24 2.86919 0.00000 0.00000 0.00000 0.00000 2.86919 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R27 2.87972 0.00000 0.00000 0.00001 0.00001 2.87973 R28 2.06358 0.00000 0.00000 0.00000 0.00000 2.06359 R29 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 R30 2.75080 0.00000 0.00000 -0.00001 -0.00001 2.75079 R31 5.24873 0.00000 0.00000 -0.00012 -0.00012 5.24861 R32 4.50777 0.00000 0.00000 -0.00051 -0.00051 4.50726 R33 4.03053 0.00000 0.00000 -0.00003 -0.00003 4.03050 R34 4.93892 0.00000 0.00000 0.00000 0.00000 4.93892 R35 5.08725 0.00000 0.00000 -0.00002 -0.00002 5.08723 R36 2.23693 0.00000 0.00000 0.00000 0.00000 2.23693 R37 2.23788 0.00001 0.00000 0.00001 0.00001 2.23789 A1 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13984 A2 2.12756 0.00000 0.00000 0.00000 0.00000 2.12757 A3 2.00747 0.00000 0.00000 0.00000 0.00000 2.00746 A4 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 A5 2.16076 0.00000 0.00000 -0.00001 -0.00001 2.16076 A6 2.07536 0.00000 0.00000 0.00000 0.00000 2.07537 A7 1.91197 0.00000 0.00000 -0.00001 -0.00001 1.91195 A8 1.86850 0.00000 0.00000 -0.00001 -0.00001 1.86850 A9 1.97874 0.00000 0.00000 0.00001 0.00001 1.97875 A10 1.86420 0.00000 0.00000 0.00000 0.00000 1.86420 A11 1.91919 0.00000 0.00000 -0.00001 -0.00001 1.91919 A12 1.91719 0.00000 0.00000 0.00002 0.00002 1.91721 A13 2.09511 0.00000 0.00000 -0.00018 -0.00018 2.09493 A14 2.25327 0.00000 0.00000 -0.00034 -0.00034 2.25293 A15 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A16 1.90304 0.00000 0.00000 0.00001 0.00001 1.90305 A17 1.99969 0.00000 0.00000 -0.00001 -0.00001 1.99968 A18 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A19 1.89207 0.00000 0.00000 0.00000 0.00000 1.89208 A20 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A21 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A22 1.89379 0.00000 0.00000 0.00000 0.00000 1.89380 A23 2.00617 0.00000 0.00000 0.00000 0.00000 2.00617 A24 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 A25 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A26 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A27 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A28 1.89970 0.00000 0.00000 0.00000 0.00000 1.89970 A29 1.98054 0.00000 0.00000 0.00000 0.00000 1.98054 A30 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A31 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A32 1.89014 0.00000 0.00000 0.00000 0.00000 1.89014 A33 1.98857 0.00000 0.00000 0.00000 0.00000 1.98858 A34 1.85038 0.00000 0.00000 0.00000 0.00000 1.85038 A35 1.91762 0.00000 0.00000 0.00000 0.00000 1.91761 A36 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A37 1.92859 0.00000 0.00000 0.00000 0.00000 1.92860 A38 1.85313 0.00000 0.00000 0.00000 0.00000 1.85313 A39 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A40 1.90178 0.00000 0.00000 -0.00001 -0.00001 1.90177 A41 1.93783 0.00000 0.00000 0.00000 0.00000 1.93783 A42 1.87713 0.00000 0.00000 0.00000 0.00000 1.87713 A43 1.92907 0.00000 0.00000 0.00001 0.00001 1.92908 A44 1.93133 0.00000 0.00000 0.00000 0.00000 1.93132 A45 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A46 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A47 1.89178 0.00000 0.00000 -0.00001 -0.00001 1.89176 A48 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A49 1.94407 0.00000 0.00000 0.00000 0.00000 1.94407 A50 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A51 1.94264 0.00000 0.00000 0.00003 0.00003 1.94267 A52 1.91392 0.00000 0.00000 -0.00001 -0.00001 1.91391 A53 1.93214 0.00000 0.00000 -0.00001 -0.00001 1.93214 A54 1.86903 0.00000 0.00000 0.00001 0.00001 1.86904 A55 1.89187 0.00000 0.00000 -0.00001 -0.00001 1.89186 A56 1.91296 0.00000 0.00000 -0.00001 -0.00001 1.91296 A57 1.59117 0.00000 0.00000 0.00004 0.00004 1.59121 A58 1.93384 0.00000 0.00000 0.00028 0.00028 1.93412 A59 2.04485 0.00000 0.00000 -0.00002 -0.00002 2.04483 A60 2.25250 0.00000 0.00000 -0.00010 -0.00010 2.25240 A61 2.69582 0.00000 0.00000 0.00002 0.00002 2.69584 A62 1.82237 0.00000 0.00000 -0.00016 -0.00016 1.82221 A63 1.96110 0.00000 0.00000 0.00000 0.00000 1.96111 A64 1.54228 0.00000 0.00000 -0.00002 -0.00002 1.54227 A65 2.33708 0.00000 0.00000 0.00004 0.00004 2.33712 A66 0.90141 0.00000 0.00000 0.00000 0.00000 0.90141 A67 1.86604 0.00000 0.00000 -0.00003 -0.00003 1.86602 A68 1.03089 0.00000 0.00000 -0.00004 -0.00004 1.03085 A69 2.52686 0.00000 0.00000 0.00009 0.00009 2.52695 A70 0.83537 0.00000 0.00000 0.00002 0.00002 0.83538 A71 2.48620 0.00000 0.00000 0.00027 0.00027 2.48647 A72 2.70670 0.00000 0.00000 -0.00001 -0.00001 2.70669 A73 0.85246 0.00000 0.00000 0.00003 0.00003 0.85249 A74 1.02452 0.00000 0.00000 -0.00001 -0.00001 1.02451 D1 0.10304 0.00000 0.00000 0.00002 0.00002 0.10306 D2 -3.04773 0.00000 0.00000 0.00005 0.00005 -3.04768 D3 -2.89341 0.00000 0.00000 0.00006 0.00006 -2.89335 D4 0.23900 0.00000 0.00000 0.00009 0.00009 0.23909 D5 -1.27712 0.00000 0.00000 -0.00001 -0.00001 -1.27713 D6 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89299 D7 0.89759 0.00000 0.00000 -0.00001 -0.00001 0.89758 D8 1.72855 0.00000 0.00000 -0.00004 -0.00004 1.72851 D9 -0.38452 0.00000 0.00000 -0.00004 -0.00004 -0.38456 D10 -2.37993 0.00000 0.00000 -0.00004 -0.00004 -2.37997 D11 2.27550 0.00000 0.00000 -0.00010 -0.00010 2.27540 D12 -1.97354 0.00000 0.00000 -0.00011 -0.00011 -1.97365 D13 0.15791 0.00000 0.00000 -0.00011 -0.00011 0.15780 D14 -0.73123 0.00000 0.00000 -0.00007 -0.00007 -0.73129 D15 1.30292 0.00000 0.00000 -0.00007 -0.00007 1.30285 D16 -2.84881 0.00000 0.00000 -0.00008 -0.00008 -2.84889 D17 -1.02177 0.00000 0.00000 0.00000 0.00000 -1.02177 D18 -3.03702 0.00000 0.00000 0.00002 0.00002 -3.03700 D19 1.12913 0.00000 0.00000 -0.00001 -0.00001 1.12912 D20 2.12853 0.00000 0.00000 -0.00003 -0.00003 2.12851 D21 0.11329 0.00000 0.00000 -0.00001 -0.00001 0.11328 D22 -2.00375 0.00000 0.00000 -0.00004 -0.00004 -2.00379 D23 0.05377 0.00000 0.00000 0.00002 0.00002 0.05379 D24 -2.83050 0.00000 0.00000 0.00064 0.00064 -2.82986 D25 -3.05351 0.00000 0.00000 0.00137 0.00137 -3.05213 D26 -2.72988 0.00000 0.00000 0.00033 0.00033 -2.72955 D27 -3.09715 0.00000 0.00000 0.00005 0.00005 -3.09709 D28 0.30177 0.00000 0.00000 0.00067 0.00067 0.30245 D29 0.07877 0.00000 0.00000 0.00140 0.00140 0.08017 D30 0.40239 0.00000 0.00000 0.00036 0.00036 0.40276 D31 -0.36001 0.00000 0.00000 -0.00041 -0.00041 -0.36042 D32 -0.85977 0.00000 0.00000 -0.00036 -0.00036 -0.86012 D33 -2.40690 0.00000 0.00000 -0.00039 -0.00039 -2.40729 D34 -2.90665 0.00000 0.00000 -0.00034 -0.00034 -2.90699 D35 1.79546 0.00000 0.00000 -0.00039 -0.00039 1.79507 D36 1.29571 0.00000 0.00000 -0.00034 -0.00034 1.29537 D37 2.72241 0.00000 0.00000 -0.00001 -0.00001 2.72240 D38 0.71146 0.00000 0.00000 -0.00001 -0.00001 0.71145 D39 -1.45210 0.00000 0.00000 -0.00001 -0.00001 -1.45211 D40 -1.41386 0.00000 0.00000 -0.00002 -0.00002 -1.41388 D41 2.85838 0.00000 0.00000 -0.00003 -0.00003 2.85835 D42 0.69482 0.00000 0.00000 -0.00002 -0.00002 0.69479 D43 0.63294 0.00000 0.00000 -0.00002 -0.00002 0.63292 D44 -1.37801 0.00000 0.00000 -0.00002 -0.00002 -1.37803 D45 2.74161 0.00000 0.00000 -0.00002 -0.00002 2.74160 D46 0.42223 0.00000 0.00000 0.00080 0.00080 0.42303 D47 0.40268 0.00000 0.00000 0.00057 0.00057 0.40325 D48 1.45397 0.00000 0.00000 0.00039 0.00039 1.45436 D49 0.84303 0.00000 0.00000 0.00040 0.00040 0.84343 D50 -3.09232 0.00000 0.00000 0.00000 0.00000 -3.09232 D51 -1.07585 0.00000 0.00000 0.00000 0.00000 -1.07585 D52 1.04843 0.00000 0.00000 0.00001 0.00001 1.04844 D53 -0.98879 0.00000 0.00000 0.00000 0.00000 -0.98879 D54 1.02768 0.00000 0.00000 0.00000 0.00000 1.02768 D55 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D56 1.03778 0.00000 0.00000 0.00000 0.00000 1.03778 D57 3.05425 0.00000 0.00000 0.00000 0.00000 3.05425 D58 -1.10465 0.00000 0.00000 0.00001 0.00001 -1.10465 D59 1.14593 0.00000 0.00000 0.00000 0.00000 1.14593 D60 -3.09396 0.00000 0.00000 0.00000 0.00000 -3.09396 D61 -0.98809 0.00000 0.00000 0.00000 0.00000 -0.98809 D62 -0.99572 0.00000 0.00000 0.00000 0.00000 -0.99572 D63 1.04757 0.00000 0.00000 0.00000 0.00000 1.04757 D64 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D65 -3.01337 0.00000 0.00000 0.00000 0.00000 -3.01337 D66 -0.97008 0.00000 0.00000 0.00000 0.00000 -0.97008 D67 1.13579 0.00000 0.00000 0.00000 0.00000 1.13580 D68 1.39054 0.00000 0.00000 -0.00001 -0.00001 1.39054 D69 -2.81837 0.00000 0.00000 0.00000 0.00000 -2.81838 D70 -0.77828 0.00000 0.00000 0.00000 0.00000 -0.77829 D71 -0.76148 0.00000 0.00000 0.00000 0.00000 -0.76149 D72 1.31279 0.00000 0.00000 0.00000 0.00000 1.31278 D73 -2.93031 0.00000 0.00000 0.00000 0.00000 -2.93031 D74 -2.78139 0.00000 0.00000 0.00000 0.00000 -2.78139 D75 -0.70712 0.00000 0.00000 0.00000 0.00000 -0.70712 D76 1.33297 0.00000 0.00000 0.00000 0.00000 1.33297 D77 -2.88047 0.00000 0.00000 0.00005 0.00005 -2.88042 D78 1.33058 0.00000 0.00000 0.00005 0.00005 1.33063 D79 -0.75449 0.00000 0.00000 0.00005 0.00005 -0.75444 D80 1.31121 0.00000 0.00000 0.00005 0.00005 1.31126 D81 -0.76092 0.00000 0.00000 0.00004 0.00004 -0.76088 D82 -2.84600 0.00000 0.00000 0.00005 0.00005 -2.84595 D83 -0.76630 0.00000 0.00000 0.00004 0.00004 -0.76625 D84 -2.83843 0.00000 0.00000 0.00004 0.00004 -2.83839 D85 1.35968 0.00000 0.00000 0.00004 0.00004 1.35972 D86 -3.13899 0.00000 0.00000 0.00005 0.00005 -3.13894 D87 -1.07409 0.00000 0.00000 0.00007 0.00007 -1.07402 D88 1.03878 0.00000 0.00000 0.00005 0.00005 1.03884 D89 -1.03131 0.00000 0.00000 0.00004 0.00004 -1.03126 D90 1.03359 0.00000 0.00000 0.00006 0.00006 1.03365 D91 -3.13672 0.00000 0.00000 0.00004 0.00004 -3.13668 D92 1.04704 0.00000 0.00000 0.00005 0.00005 1.04709 D93 3.11193 0.00000 0.00000 0.00007 0.00007 3.11200 D94 -1.05838 0.00000 0.00000 0.00005 0.00005 -1.05833 D95 -2.19293 0.00000 0.00000 0.00046 0.00046 -2.19247 D96 -2.47139 0.00000 0.00000 0.00075 0.00075 -2.47064 D97 1.99855 0.00000 0.00000 0.00045 0.00045 1.99899 D98 1.72009 0.00000 0.00000 0.00074 0.00074 1.72083 D99 -0.06399 0.00000 0.00000 0.00045 0.00045 -0.06354 D100 -0.34245 0.00000 0.00000 0.00075 0.00075 -0.34171 D101 -0.70074 0.00000 0.00000 -0.00009 -0.00009 -0.70083 D102 2.22550 0.00000 0.00000 -0.00062 -0.00062 2.22488 D103 2.42605 0.00000 0.00000 -0.00067 -0.00067 2.42538 D104 1.95047 0.00000 0.00000 -0.00057 -0.00057 1.94990 D105 -2.83609 0.00000 0.00000 -0.00011 -0.00011 -2.83620 D106 0.09016 0.00000 0.00000 -0.00064 -0.00064 0.08951 D107 0.29070 0.00000 0.00000 -0.00069 -0.00069 0.29001 D108 -0.18488 0.00000 0.00000 -0.00059 -0.00059 -0.18547 D109 1.41270 0.00000 0.00000 -0.00011 -0.00011 1.41259 D110 -1.94424 0.00000 0.00000 -0.00065 -0.00065 -1.94489 D111 -1.74369 0.00000 0.00000 -0.00070 -0.00070 -1.74439 D112 -2.21927 0.00000 0.00000 -0.00059 -0.00059 -2.21987 D113 0.03326 0.00000 0.00000 -0.00067 -0.00067 0.03259 D114 0.05588 0.00000 0.00000 -0.00040 -0.00040 0.05548 D115 0.97136 0.00000 0.00000 -0.00093 -0.00093 0.97043 D116 0.23795 0.00000 0.00000 -0.00051 -0.00051 0.23744 D117 -0.31790 0.00000 0.00000 -0.00058 -0.00058 -0.31848 D118 2.84892 0.00000 0.00000 -0.00028 -0.00028 2.84864 D119 3.07105 0.00000 0.00000 0.00002 0.00002 3.07107 D120 -0.04531 0.00000 0.00000 0.00032 0.00032 -0.04499 D121 2.94491 0.00000 0.00000 -0.00083 -0.00083 2.94408 D122 -0.16613 0.00000 0.00000 0.00037 0.00037 -0.16576 D123 2.54129 0.00000 0.00000 0.00048 0.00048 2.54177 D124 -0.49777 0.00000 0.00000 -0.00038 -0.00038 -0.49815 D125 3.09124 0.00000 0.00000 0.00004 0.00004 3.09128 D126 2.46807 0.00000 0.00000 0.00018 0.00018 2.46826 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.824493D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970588 0.994788 -0.385834 2 6 0 0.009317 0.037671 -0.470051 3 6 0 0.463420 -1.377961 -0.727966 4 1 0 1.025428 -1.417460 -1.669740 5 1 0 -0.431878 -1.979322 -0.870392 6 6 0 1.311477 -1.965441 0.415382 7 1 0 1.230017 -3.057252 0.367857 8 1 0 0.875673 -1.662637 1.376589 9 6 0 2.794400 -1.588749 0.366447 10 1 0 3.317962 -2.093393 1.187436 11 1 0 3.224020 -1.982806 -0.565869 12 6 0 3.081627 -0.087364 0.438359 13 1 0 2.782103 0.315006 1.415444 14 1 0 4.162830 0.071235 0.346520 15 6 0 2.382186 0.720896 -0.658600 16 1 0 2.863264 1.696624 -0.767589 17 1 0 2.483893 0.220482 -1.627866 18 6 0 0.691299 2.327446 0.156793 19 1 0 1.460473 2.557372 0.902908 20 1 0 0.780766 3.066856 -0.649548 21 6 0 -0.690892 2.382165 0.782748 22 1 0 -0.984206 3.424468 0.937716 23 1 0 -0.685708 1.884424 1.759517 24 6 0 -1.665798 1.661963 -0.140884 25 1 0 -2.679748 1.675249 0.264332 26 1 0 -1.699964 2.173526 -1.114453 27 7 0 -1.265400 0.275495 -0.331464 28 6 0 -2.850207 -1.090913 0.081290 29 8 0 -3.783555 -0.399028 -0.145379 30 8 0 -2.310209 -2.089415 0.418660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359120 0.000000 3 C 2.450350 1.508888 0.000000 4 H 2.733197 2.142228 1.097430 0.000000 5 H 3.323709 2.103137 1.087878 1.754533 0.000000 6 C 3.085629 2.547953 1.539993 2.174819 2.166263 7 H 4.129696 3.430852 2.146746 2.623466 2.336042 8 H 3.190149 2.655503 2.163364 3.059846 2.618951 9 C 3.250674 3.331915 2.583726 2.702713 3.477239 10 H 4.185954 4.270342 3.511270 3.725057 4.278898 11 H 3.738507 3.798133 2.830729 2.524273 3.668561 12 C 2.511341 3.206233 3.143400 3.231283 4.199649 13 H 2.643537 3.364572 3.582825 3.950405 4.562747 14 H 3.402895 4.233152 4.115862 4.015571 5.176582 15 C 1.463567 2.476460 2.844587 2.726860 3.905764 16 H 2.054394 3.314463 3.900500 3.726800 4.937724 17 H 2.105300 2.738153 2.728947 2.193565 3.730232 18 C 1.465750 2.470041 3.816382 4.179975 4.567810 19 H 2.083869 3.215550 4.375009 4.754689 5.225627 20 H 2.097389 3.131025 4.456821 4.605404 5.194535 21 C 2.459861 2.748901 4.213460 4.837107 4.671460 22 H 3.387676 3.799907 5.285210 5.855060 5.724969 23 H 2.852595 2.977336 4.260424 5.058678 4.680746 24 C 2.730505 2.356414 3.757575 4.366113 3.913272 25 H 3.769707 3.232963 4.492910 5.199405 4.438063 26 H 3.008680 2.810476 4.176441 4.542168 4.348995 27 N 2.349464 1.304098 2.424860 3.147216 2.463615 28 C 4.377994 3.123228 3.423070 4.265358 2.746503 29 O 4.960083 3.831709 4.397102 5.146571 3.775806 30 O 4.574183 3.270245 3.084466 3.992419 2.280768 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097969 1.757286 0.000000 9 C 1.530801 2.145646 2.169645 0.000000 10 H 2.153700 2.441362 2.487188 1.096725 0.000000 11 H 2.149645 2.449964 3.064373 1.099576 1.759299 12 C 2.580917 3.500523 2.868448 1.530303 2.154326 13 H 2.891937 3.857270 2.747190 2.173667 2.477805 14 H 3.504712 4.288272 3.856521 2.151405 2.471145 15 C 3.084843 4.081116 3.477471 2.560293 3.493386 16 H 4.149480 5.153259 4.453387 3.476270 4.288718 17 H 3.213671 4.037159 3.893489 2.710537 3.738397 18 C 4.345155 5.415694 4.176441 4.450121 5.244560 19 H 4.551452 5.644767 4.286588 4.388333 5.016058 20 H 5.171049 6.224279 5.146100 5.173164 6.036559 21 C 4.800637 5.783536 4.378036 5.299880 6.022068 22 H 5.881676 6.873153 5.434188 6.303694 7.001272 23 H 4.540584 5.479679 3.894378 5.110257 5.672713 24 C 4.725638 5.560176 4.451378 5.542372 6.380047 25 H 5.404379 6.139507 5.001961 6.374198 7.143340 26 H 5.342305 6.176008 5.249319 6.045419 6.977455 27 N 3.495692 4.221772 3.355293 4.521555 5.378280 28 C 4.265680 4.538374 3.985831 5.673688 6.346245 29 O 5.359799 5.697848 5.061768 6.704244 7.421510 30 O 3.623809 3.670490 3.354044 5.129369 5.680435 11 12 13 14 15 11 H 0.000000 12 C 2.149755 0.000000 13 H 3.066077 1.098322 0.000000 14 H 2.435755 1.096625 1.763073 0.000000 15 C 2.833246 1.531607 2.150892 2.145464 0.000000 16 H 3.702572 2.164396 2.584780 2.360508 1.093326 17 H 2.555406 2.172864 3.059346 2.596016 1.095552 18 C 5.051256 3.409437 3.163160 4.144636 2.470824 19 H 5.087299 3.136650 2.652848 3.713916 2.580796 20 H 5.610310 4.052976 3.980229 4.626473 2.840451 21 C 6.016500 4.522066 4.090861 5.393450 3.779036 22 H 7.014880 5.395676 4.907348 6.171358 4.603274 23 H 5.970666 4.452664 3.821933 5.365867 4.075912 24 C 6.113532 5.092516 4.901048 6.061425 4.188056 25 H 6.994645 6.027481 5.745183 7.028547 5.233141 26 H 6.466966 5.512392 5.472056 6.397376 4.356821 27 N 5.030880 4.429553 4.408574 5.474218 3.689212 28 C 6.173371 6.026712 5.956466 7.113622 5.586414 29 O 7.196615 6.897000 6.786300 7.975471 6.287606 30 O 5.622130 5.751564 5.718956 6.824503 5.574667 16 17 18 19 20 16 H 0.000000 17 H 1.750141 0.000000 18 C 2.443328 3.292067 0.000000 19 H 2.345052 3.593502 1.095985 0.000000 20 H 2.495650 3.458265 1.097687 1.769660 0.000000 21 C 3.937707 4.534666 1.518310 2.161830 2.164729 22 H 4.549345 5.373589 2.149562 2.594133 2.400504 23 H 4.360818 4.928431 2.158967 2.406809 3.058151 24 C 4.572348 4.637771 2.467263 3.415382 2.866730 25 H 5.638288 5.688580 3.435241 4.281045 3.840169 26 H 4.601174 4.645712 2.712544 3.769011 2.677348 27 N 4.388129 3.967478 2.877076 3.763113 3.475582 28 C 6.413635 5.752703 4.922717 5.706750 5.568225 29 O 6.997078 6.470121 5.248741 6.110568 5.753222 30 O 6.519670 5.701518 5.346614 6.003762 6.105925 21 22 23 24 25 21 C 0.000000 22 H 1.093821 0.000000 23 H 1.096289 1.770930 0.000000 24 C 1.523887 2.175862 2.149789 0.000000 25 H 2.173484 2.527465 2.501105 1.092003 0.000000 26 H 2.158965 2.507701 3.061372 1.100319 1.763322 27 N 2.451447 3.406747 2.701277 1.455656 2.077177 28 C 4.149332 4.960252 4.044024 3.005081 2.777447 29 O 4.261575 4.860923 4.294117 2.955097 2.385137 30 O 4.769673 5.694788 4.497587 3.847231 3.785904 26 27 28 29 30 26 H 0.000000 27 N 2.098676 0.000000 28 C 3.661889 2.132850 0.000000 29 O 3.449420 2.613563 1.183732 0.000000 30 O 4.571160 2.692046 1.184239 2.312205 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969567 0.995289 -0.384754 2 6 0 0.006652 0.039841 -0.469145 3 6 0 0.457724 -1.375203 -0.735462 4 1 0 1.015588 -1.411162 -1.679838 5 1 0 -0.438992 -1.974722 -0.876730 6 6 0 1.309941 -1.969006 0.401508 7 1 0 1.226806 -3.060481 0.349375 8 1 0 0.878719 -1.670002 1.365967 9 6 0 2.793144 -1.594063 0.347845 10 1 0 3.319583 -2.103133 1.164249 11 1 0 3.218185 -1.984442 -0.588110 12 6 0 3.082702 -0.093404 0.425333 13 1 0 2.787961 0.304912 1.405529 14 1 0 4.163709 0.064177 0.329520 15 6 0 2.379599 0.720768 -0.664892 16 1 0 2.861513 1.696343 -0.771533 17 1 0 2.476427 0.224636 -1.636855 18 6 0 0.694429 2.325833 0.165133 19 1 0 1.467142 2.551339 0.908937 20 1 0 0.781393 3.068786 -0.638220 21 6 0 -0.684958 2.379537 0.797329 22 1 0 -0.976193 3.421512 0.958306 23 1 0 -0.676207 1.877348 1.771793 24 6 0 -1.664831 1.664840 -0.125325 25 1 0 -2.676994 1.677627 0.284348 26 1 0 -1.702530 2.180874 -1.096401 27 7 0 -1.267130 0.278723 -0.323943 28 6 0 -2.851971 -1.087445 0.089476 29 8 0 -3.785361 -0.393298 -0.129989 30 8 0 -2.311860 -2.088187 0.419955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198550 0.5469933 0.3854696 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.7990811239 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.7742280816 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512110097 A.U. after 7 cycles Convg = 0.8122D-08 -V/T = 2.0094 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. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001209 -0.000000799 -0.000000383 2 6 -0.000000171 0.000001212 0.000000333 3 6 -0.000001952 -0.000001034 0.000001234 4 1 -0.000001663 -0.000001841 0.000001252 5 1 -0.000002993 0.000000910 0.000001229 6 6 -0.000002448 -0.000000467 0.000001601 7 1 -0.000003981 -0.000000541 0.000002438 8 1 -0.000002148 0.000000668 0.000001469 9 6 -0.000002106 -0.000002630 0.000001635 10 1 -0.000002842 -0.000002512 0.000001909 11 1 -0.000002585 -0.000003726 0.000001847 12 6 -0.000000291 -0.000002610 0.000000442 13 1 0.000000044 -0.000001666 0.000000085 14 1 -0.000000134 -0.000004175 0.000000382 15 6 0.000000744 -0.000002592 -0.000000404 16 1 0.000001990 -0.000003405 -0.000001012 17 1 0.000000191 -0.000003695 0.000000184 18 6 0.000002711 -0.000000039 -0.000001547 19 1 0.000002751 -0.000000391 -0.000001706 20 1 0.000003619 -0.000000767 -0.000002115 21 6 0.000002559 0.000002229 -0.000001674 22 1 0.000003878 0.000002541 -0.000002548 23 1 0.000001916 0.000002762 -0.000001464 24 6 0.000002515 0.000002591 -0.000001343 25 1 0.000001292 0.000003443 -0.000001641 26 1 0.000002781 0.000001930 -0.000001697 27 7 -0.000000377 0.000001087 -0.000000960 28 6 -0.000001597 0.000006469 0.000000539 29 8 -0.000002472 0.000006843 -0.000000452 30 8 -0.000000441 0.000000205 0.000002365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006843 RMS 0.000002196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002780 RMS 0.000000272 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 Eigenvalues --- -0.00907 0.00011 0.00054 0.00155 0.00221 Eigenvalues --- 0.00369 0.00433 0.00448 0.00542 0.00547 Eigenvalues --- 0.00972 0.00996 0.01637 0.01868 0.02223 Eigenvalues --- 0.02241 0.02701 0.03042 0.03444 0.03459 Eigenvalues --- 0.03880 0.03931 0.03951 0.04009 0.04116 Eigenvalues --- 0.04398 0.04492 0.04527 0.04611 0.04912 Eigenvalues --- 0.05075 0.05518 0.05702 0.06172 0.06458 Eigenvalues --- 0.06688 0.07030 0.07633 0.07708 0.07891 Eigenvalues --- 0.08159 0.08648 0.08872 0.09150 0.09362 Eigenvalues --- 0.10670 0.10905 0.11471 0.12822 0.15421 Eigenvalues --- 0.16152 0.16850 0.20297 0.21292 0.22584 Eigenvalues --- 0.23621 0.25779 0.26423 0.26666 0.28041 Eigenvalues --- 0.28705 0.29448 0.29892 0.30858 0.32022 Eigenvalues --- 0.33048 0.33304 0.33381 0.33637 0.33687 Eigenvalues --- 0.33760 0.34104 0.34137 0.34269 0.34342 Eigenvalues --- 0.34553 0.34659 0.35082 0.35297 0.36025 Eigenvalues --- 0.40363 0.48696 0.61889 0.707971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 D48 R31 R34 1 0.57706 0.27954 -0.27830 0.26974 0.26867 A72 R9 A67 D115 A71 1 0.25287 0.22544 -0.17081 -0.16226 -0.15828 RFO step: Lambda0=7.921057907D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016494 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 0.00000 0.00000 0.00000 0.00000 2.56836 R2 2.76574 0.00000 0.00000 0.00000 0.00000 2.76574 R3 2.76987 0.00000 0.00000 0.00000 0.00000 2.76987 R4 2.85138 0.00000 0.00000 0.00000 0.00000 2.85138 R5 2.46439 0.00000 0.00000 0.00001 0.00001 2.46439 R6 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R7 2.05579 0.00000 0.00000 0.00000 0.00000 2.05579 R8 2.91016 0.00000 0.00000 0.00000 0.00000 2.91016 R9 5.19014 0.00000 0.00000 0.00021 0.00021 5.19035 R10 4.31003 0.00000 0.00000 -0.00003 -0.00003 4.30999 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R12 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R13 2.89280 0.00000 0.00000 0.00000 0.00000 2.89280 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R15 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 R16 2.89185 0.00000 0.00000 0.00000 0.00000 2.89185 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89432 0.00000 0.00000 0.00000 0.00000 2.89432 R20 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R23 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R24 2.86919 0.00000 0.00000 0.00000 0.00000 2.86919 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R27 2.87973 0.00000 0.00000 0.00000 0.00000 2.87973 R28 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R29 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 R30 2.75079 0.00000 0.00000 0.00000 0.00000 2.75079 R31 5.24861 0.00000 0.00000 -0.00010 -0.00010 5.24851 R32 4.50726 0.00000 0.00000 -0.00057 -0.00056 4.50669 R33 4.03050 0.00000 0.00000 0.00000 0.00000 4.03050 R34 4.93892 0.00000 0.00000 0.00000 0.00000 4.93892 R35 5.08723 0.00000 0.00000 0.00001 0.00001 5.08724 R36 2.23693 0.00000 0.00000 0.00000 0.00000 2.23693 R37 2.23789 0.00000 0.00000 0.00000 0.00000 2.23789 A1 2.13984 0.00000 0.00000 0.00000 0.00000 2.13983 A2 2.12757 0.00000 0.00000 0.00000 0.00000 2.12757 A3 2.00746 0.00000 0.00000 0.00000 0.00000 2.00746 A4 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 A5 2.16076 0.00000 0.00000 -0.00001 -0.00001 2.16075 A6 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A7 1.91195 0.00000 0.00000 -0.00001 -0.00001 1.91194 A8 1.86850 0.00000 0.00000 -0.00001 -0.00001 1.86849 A9 1.97875 0.00000 0.00000 0.00001 0.00001 1.97876 A10 1.86420 0.00000 0.00000 0.00000 0.00000 1.86420 A11 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A12 1.91721 0.00000 0.00000 0.00001 0.00001 1.91722 A13 2.09493 0.00000 0.00000 -0.00012 -0.00012 2.09481 A14 2.25293 0.00000 0.00000 -0.00016 -0.00016 2.25277 A15 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A16 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A17 1.99968 0.00000 0.00000 0.00000 0.00000 1.99968 A18 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A19 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A20 1.92264 0.00000 0.00000 0.00000 0.00000 1.92263 A21 1.90212 0.00000 0.00000 0.00000 0.00000 1.90212 A22 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A23 2.00617 0.00000 0.00000 0.00000 0.00000 2.00616 A24 1.85802 0.00000 0.00000 0.00000 0.00000 1.85802 A25 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A26 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A27 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A28 1.89970 0.00000 0.00000 0.00000 0.00000 1.89970 A29 1.98054 0.00000 0.00000 0.00000 0.00000 1.98055 A30 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A31 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A32 1.89014 0.00000 0.00000 0.00000 0.00000 1.89014 A33 1.98858 0.00000 0.00000 0.00000 0.00000 1.98858 A34 1.85038 0.00000 0.00000 0.00000 0.00000 1.85038 A35 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A36 1.91922 0.00000 0.00000 0.00000 0.00000 1.91922 A37 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A38 1.85313 0.00000 0.00000 0.00000 0.00000 1.85313 A39 1.88498 0.00000 0.00000 0.00000 0.00000 1.88498 A40 1.90177 0.00000 0.00000 -0.00001 -0.00001 1.90176 A41 1.93783 0.00000 0.00000 0.00000 0.00000 1.93784 A42 1.87713 0.00000 0.00000 0.00000 0.00000 1.87713 A43 1.92908 0.00000 0.00000 0.00001 0.00001 1.92909 A44 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A45 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A46 1.92480 0.00000 0.00000 0.00001 0.00001 1.92481 A47 1.89176 0.00000 0.00000 -0.00002 -0.00002 1.89175 A48 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 A49 1.94407 0.00000 0.00000 0.00001 0.00001 1.94408 A50 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A51 1.94267 0.00000 0.00000 0.00003 0.00003 1.94270 A52 1.91391 0.00000 0.00000 -0.00001 -0.00001 1.91390 A53 1.93214 0.00000 0.00000 -0.00001 -0.00001 1.93213 A54 1.86904 0.00000 0.00000 0.00001 0.00001 1.86905 A55 1.89186 0.00000 0.00000 -0.00001 -0.00001 1.89185 A56 1.91296 0.00000 0.00000 -0.00001 -0.00001 1.91295 A57 1.59121 0.00000 0.00000 0.00004 0.00004 1.59126 A58 1.93412 0.00000 0.00000 0.00026 0.00026 1.93439 A59 2.04483 0.00000 0.00000 -0.00003 -0.00003 2.04480 A60 2.25240 0.00000 0.00000 -0.00006 -0.00006 2.25234 A61 2.69584 0.00000 0.00000 0.00006 0.00006 2.69590 A62 1.82221 0.00000 0.00000 -0.00011 -0.00011 1.82210 A63 1.96111 0.00000 0.00000 0.00000 0.00000 1.96111 A64 1.54227 0.00000 0.00000 -0.00005 -0.00005 1.54222 A65 2.33712 0.00000 0.00000 0.00006 0.00006 2.33718 A66 0.90141 0.00000 0.00000 0.00000 0.00000 0.90141 A67 1.86602 0.00000 0.00000 -0.00003 -0.00003 1.86599 A68 1.03085 0.00000 0.00000 -0.00004 -0.00004 1.03081 A69 2.52695 0.00000 0.00000 0.00017 0.00017 2.52712 A70 0.83538 0.00000 0.00000 0.00001 0.00001 0.83539 A71 2.48647 0.00000 0.00000 0.00031 0.00031 2.48678 A72 2.70669 0.00000 0.00000 -0.00001 -0.00001 2.70668 A73 0.85249 0.00000 0.00000 0.00004 0.00004 0.85253 A74 1.02451 0.00000 0.00000 0.00000 0.00000 1.02451 D1 0.10306 0.00000 0.00000 0.00004 0.00004 0.10310 D2 -3.04768 0.00000 0.00000 0.00005 0.00005 -3.04762 D3 -2.89335 0.00000 0.00000 0.00006 0.00006 -2.89329 D4 0.23909 0.00000 0.00000 0.00008 0.00008 0.23917 D5 -1.27713 0.00000 0.00000 -0.00002 -0.00002 -1.27715 D6 2.89299 0.00000 0.00000 -0.00002 -0.00002 2.89297 D7 0.89758 0.00000 0.00000 -0.00002 -0.00002 0.89756 D8 1.72851 0.00000 0.00000 -0.00004 -0.00004 1.72847 D9 -0.38456 0.00000 0.00000 -0.00004 -0.00004 -0.38460 D10 -2.37997 0.00000 0.00000 -0.00004 -0.00004 -2.38001 D11 2.27540 0.00000 0.00000 -0.00010 -0.00010 2.27530 D12 -1.97365 0.00000 0.00000 -0.00011 -0.00011 -1.97375 D13 0.15780 0.00000 0.00000 -0.00011 -0.00011 0.15769 D14 -0.73129 0.00000 0.00000 -0.00008 -0.00008 -0.73137 D15 1.30285 0.00000 0.00000 -0.00008 -0.00008 1.30276 D16 -2.84889 0.00000 0.00000 -0.00009 -0.00009 -2.84898 D17 -1.02177 0.00000 0.00000 -0.00002 -0.00002 -1.02179 D18 -3.03700 0.00000 0.00000 -0.00001 -0.00001 -3.03701 D19 1.12912 0.00000 0.00000 -0.00002 -0.00002 1.12909 D20 2.12851 0.00000 0.00000 -0.00004 -0.00004 2.12847 D21 0.11328 0.00000 0.00000 -0.00003 -0.00003 0.11325 D22 -2.00379 0.00000 0.00000 -0.00004 -0.00004 -2.00383 D23 0.05379 0.00000 0.00000 0.00003 0.00003 0.05382 D24 -2.82986 0.00000 0.00000 0.00047 0.00047 -2.82939 D25 -3.05213 0.00000 0.00000 0.00113 0.00113 -3.05101 D26 -2.72955 0.00000 0.00000 0.00017 0.00017 -2.72938 D27 -3.09709 0.00000 0.00000 0.00005 0.00005 -3.09704 D28 0.30245 0.00000 0.00000 0.00048 0.00048 0.30293 D29 0.08017 0.00000 0.00000 0.00115 0.00115 0.08132 D30 0.40276 0.00000 0.00000 0.00019 0.00019 0.40295 D31 -0.36042 0.00000 0.00000 -0.00027 -0.00027 -0.36069 D32 -0.86012 0.00000 0.00000 -0.00019 -0.00019 -0.86032 D33 -2.40729 0.00000 0.00000 -0.00025 -0.00025 -2.40754 D34 -2.90699 0.00000 0.00000 -0.00018 -0.00018 -2.90717 D35 1.79507 0.00000 0.00000 -0.00026 -0.00026 1.79481 D36 1.29537 0.00000 0.00000 -0.00018 -0.00018 1.29519 D37 2.72240 0.00000 0.00000 -0.00001 -0.00001 2.72240 D38 0.71145 0.00000 0.00000 -0.00001 -0.00001 0.71144 D39 -1.45211 0.00000 0.00000 -0.00001 -0.00001 -1.45211 D40 -1.41388 0.00000 0.00000 -0.00002 -0.00002 -1.41390 D41 2.85835 0.00000 0.00000 -0.00002 -0.00002 2.85833 D42 0.69479 0.00000 0.00000 -0.00002 -0.00002 0.69478 D43 0.63292 0.00000 0.00000 -0.00001 -0.00001 0.63291 D44 -1.37803 0.00000 0.00000 -0.00001 -0.00001 -1.37805 D45 2.74160 0.00000 0.00000 -0.00001 -0.00001 2.74159 D46 0.42303 0.00000 0.00000 0.00057 0.00057 0.42360 D47 0.40325 0.00000 0.00000 0.00039 0.00039 0.40363 D48 1.45436 0.00000 0.00000 0.00005 0.00005 1.45441 D49 0.84343 0.00000 0.00000 0.00022 0.00022 0.84365 D50 -3.09232 0.00000 0.00000 0.00001 0.00001 -3.09231 D51 -1.07585 0.00000 0.00000 0.00001 0.00001 -1.07584 D52 1.04844 0.00000 0.00000 0.00001 0.00001 1.04845 D53 -0.98879 0.00000 0.00000 0.00001 0.00001 -0.98878 D54 1.02768 0.00000 0.00000 0.00001 0.00001 1.02769 D55 -3.13122 0.00000 0.00000 0.00001 0.00001 -3.13121 D56 1.03778 0.00000 0.00000 0.00001 0.00001 1.03779 D57 3.05425 0.00000 0.00000 0.00001 0.00001 3.05426 D58 -1.10465 0.00000 0.00000 0.00001 0.00001 -1.10464 D59 1.14593 0.00000 0.00000 0.00000 0.00000 1.14593 D60 -3.09396 0.00000 0.00000 0.00000 0.00000 -3.09396 D61 -0.98809 0.00000 0.00000 0.00000 0.00000 -0.98809 D62 -0.99572 0.00000 0.00000 0.00000 0.00000 -0.99572 D63 1.04757 0.00000 0.00000 0.00000 0.00000 1.04757 D64 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D65 -3.01337 0.00000 0.00000 0.00000 0.00000 -3.01337 D66 -0.97008 0.00000 0.00000 0.00000 0.00000 -0.97008 D67 1.13580 0.00000 0.00000 0.00000 0.00000 1.13580 D68 1.39054 0.00000 0.00000 -0.00001 -0.00001 1.39053 D69 -2.81838 0.00000 0.00000 0.00000 0.00000 -2.81838 D70 -0.77829 0.00000 0.00000 0.00000 0.00000 -0.77829 D71 -0.76149 0.00000 0.00000 -0.00001 -0.00001 -0.76149 D72 1.31278 0.00000 0.00000 0.00000 0.00000 1.31278 D73 -2.93031 0.00000 0.00000 0.00000 0.00000 -2.93031 D74 -2.78139 0.00000 0.00000 -0.00001 -0.00001 -2.78140 D75 -0.70712 0.00000 0.00000 0.00000 0.00000 -0.70712 D76 1.33297 0.00000 0.00000 0.00000 0.00000 1.33297 D77 -2.88042 0.00000 0.00000 0.00005 0.00005 -2.88036 D78 1.33063 0.00000 0.00000 0.00005 0.00005 1.33068 D79 -0.75444 0.00000 0.00000 0.00005 0.00005 -0.75439 D80 1.31126 0.00000 0.00000 0.00005 0.00005 1.31131 D81 -0.76088 0.00000 0.00000 0.00004 0.00004 -0.76084 D82 -2.84595 0.00000 0.00000 0.00005 0.00005 -2.84591 D83 -0.76625 0.00000 0.00000 0.00004 0.00004 -0.76621 D84 -2.83839 0.00000 0.00000 0.00004 0.00004 -2.83836 D85 1.35972 0.00000 0.00000 0.00004 0.00004 1.35976 D86 -3.13894 0.00000 0.00000 0.00005 0.00005 -3.13888 D87 -1.07402 0.00000 0.00000 0.00007 0.00007 -1.07395 D88 1.03884 0.00000 0.00000 0.00006 0.00006 1.03889 D89 -1.03126 0.00000 0.00000 0.00004 0.00004 -1.03122 D90 1.03365 0.00000 0.00000 0.00007 0.00007 1.03372 D91 -3.13668 0.00000 0.00000 0.00005 0.00005 -3.13663 D92 1.04709 0.00000 0.00000 0.00005 0.00005 1.04714 D93 3.11200 0.00000 0.00000 0.00007 0.00007 3.11207 D94 -1.05833 0.00000 0.00000 0.00005 0.00005 -1.05827 D95 -2.19247 0.00000 0.00000 0.00035 0.00035 -2.19213 D96 -2.47064 0.00000 0.00000 0.00062 0.00062 -2.47002 D97 1.99899 0.00000 0.00000 0.00034 0.00034 1.99933 D98 1.72083 0.00000 0.00000 0.00061 0.00061 1.72144 D99 -0.06354 0.00000 0.00000 0.00034 0.00034 -0.06320 D100 -0.34171 0.00000 0.00000 0.00062 0.00062 -0.34109 D101 -0.70083 0.00000 0.00000 -0.00010 -0.00010 -0.70093 D102 2.22488 0.00000 0.00000 -0.00047 -0.00047 2.22441 D103 2.42538 0.00000 0.00000 -0.00057 -0.00057 2.42481 D104 1.94990 0.00000 0.00000 -0.00034 -0.00034 1.94955 D105 -2.83620 0.00000 0.00000 -0.00012 -0.00012 -2.83632 D106 0.08951 0.00000 0.00000 -0.00049 -0.00049 0.08902 D107 0.29001 0.00000 0.00000 -0.00059 -0.00059 0.28942 D108 -0.18547 0.00000 0.00000 -0.00037 -0.00037 -0.18583 D109 1.41259 0.00000 0.00000 -0.00012 -0.00012 1.41247 D110 -1.94489 0.00000 0.00000 -0.00049 -0.00049 -1.94537 D111 -1.74439 0.00000 0.00000 -0.00059 -0.00059 -1.74498 D112 -2.21987 0.00000 0.00000 -0.00037 -0.00037 -2.22023 D113 0.03259 0.00000 0.00000 -0.00051 -0.00051 0.03208 D114 0.05548 0.00000 0.00000 -0.00030 -0.00030 0.05518 D115 0.97043 0.00000 0.00000 -0.00091 -0.00091 0.96951 D116 0.23744 0.00000 0.00000 -0.00043 -0.00043 0.23701 D117 -0.31848 0.00000 0.00000 -0.00041 -0.00041 -0.31889 D118 2.84864 0.00000 0.00000 -0.00017 -0.00017 2.84847 D119 3.07107 0.00000 0.00000 0.00001 0.00001 3.07108 D120 -0.04499 0.00000 0.00000 0.00024 0.00024 -0.04475 D121 2.94408 0.00000 0.00000 -0.00066 -0.00066 2.94342 D122 -0.16576 0.00000 0.00000 0.00031 0.00031 -0.16545 D123 2.54177 0.00000 0.00000 0.00054 0.00054 2.54231 D124 -0.49815 0.00000 0.00000 -0.00020 -0.00020 -0.49836 D125 3.09128 0.00000 0.00000 0.00001 0.00001 3.09129 D126 2.46826 0.00000 0.00000 0.00033 0.00033 2.46858 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-6.101654D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3591 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4636 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4658 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,27) 1.3041 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,6) 1.54 -DE/DX = 0.0 ! ! R9 R(5,28) 2.7465 -DE/DX = 0.0 ! ! R10 R(5,30) 2.2808 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R12 R(6,8) 1.098 -DE/DX = 0.0 ! ! R13 R(6,9) 1.5308 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0966 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5316 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0933 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0956 -DE/DX = 0.0 ! ! R22 R(18,19) 1.096 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0977 -DE/DX = 0.0 ! ! R24 R(18,21) 1.5183 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0963 -DE/DX = 0.0 ! ! R27 R(21,24) 1.5239 -DE/DX = 0.0 ! ! R28 R(24,25) 1.092 -DE/DX = 0.0 ! ! R29 R(24,26) 1.1003 -DE/DX = 0.0 ! ! R30 R(24,27) 1.4557 -DE/DX = 0.0 ! ! R31 R(25,28) 2.7774 -DE/DX = 0.0 ! ! R32 R(25,29) 2.3851 -DE/DX = 0.0 ! ! R33 R(27,28) 2.1329 -DE/DX = 0.0 ! ! R34 R(27,29) 2.6136 -DE/DX = 0.0 ! ! R35 R(27,30) 2.692 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1837 -DE/DX = 0.0 ! ! R37 R(28,30) 1.1842 -DE/DX = 0.0 ! ! A1 A(2,1,15) 122.6036 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.9006 -DE/DX = 0.0 ! ! A3 A(15,1,18) 115.0191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2859 -DE/DX = 0.0 ! ! A5 A(1,2,27) 123.8023 -DE/DX = 0.0 ! ! A6 A(3,2,27) 118.9098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.5467 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.0569 -DE/DX = 0.0 ! ! A9 A(2,3,6) 113.374 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.8106 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.9614 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.8481 -DE/DX = 0.0 ! ! A13 A(3,5,28) 120.0309 -DE/DX = 0.0 ! ! A14 A(3,5,30) 129.0835 -DE/DX = 0.0 ! ! A15 A(3,6,7) 107.8746 -DE/DX = 0.0 ! ! A16 A(3,6,8) 109.0367 -DE/DX = 0.0 ! ! A17 A(3,6,9) 114.5734 -DE/DX = 0.0 ! ! A18 A(7,6,8) 106.4527 -DE/DX = 0.0 ! ! A19 A(7,6,9) 108.4081 -DE/DX = 0.0 ! ! A20 A(8,6,9) 110.1589 -DE/DX = 0.0 ! ! A21 A(6,9,10) 108.9836 -DE/DX = 0.0 ! ! A22 A(6,9,11) 108.5065 -DE/DX = 0.0 ! ! A23 A(6,9,12) 114.9448 -DE/DX = 0.0 ! ! A24 A(10,9,11) 106.4567 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.0664 -DE/DX = 0.0 ! ! A26 A(11,9,12) 108.5486 -DE/DX = 0.0 ! ! A27 A(9,12,13) 110.4901 -DE/DX = 0.0 ! ! A28 A(9,12,14) 108.845 -DE/DX = 0.0 ! ! A29 A(9,12,15) 113.4768 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8816 -DE/DX = 0.0 ! ! A31 A(13,12,15) 108.6198 -DE/DX = 0.0 ! ! A32 A(14,12,15) 108.2972 -DE/DX = 0.0 ! ! A33 A(1,15,12) 113.937 -DE/DX = 0.0 ! ! A34 A(1,15,16) 106.019 -DE/DX = 0.0 ! ! A35 A(1,15,17) 109.8712 -DE/DX = 0.0 ! ! A36 A(12,15,16) 109.9631 -DE/DX = 0.0 ! ! A37 A(12,15,17) 110.5004 -DE/DX = 0.0 ! ! A38 A(16,15,17) 106.1764 -DE/DX = 0.0 ! ! A39 A(1,18,19) 108.0013 -DE/DX = 0.0 ! ! A40 A(1,18,20) 108.9636 -DE/DX = 0.0 ! ! A41 A(1,18,21) 111.0297 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.5517 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.5283 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.6567 -DE/DX = 0.0 ! ! A45 A(18,21,22) 109.686 -DE/DX = 0.0 ! ! A46 A(18,21,23) 110.283 -DE/DX = 0.0 ! ! A47 A(18,21,24) 108.39 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.9194 -DE/DX = 0.0 ! ! A49 A(22,21,24) 111.3871 -DE/DX = 0.0 ! ! A50 A(23,21,24) 109.1761 -DE/DX = 0.0 ! ! A51 A(21,24,25) 111.3068 -DE/DX = 0.0 ! ! A52 A(21,24,26) 109.659 -DE/DX = 0.0 ! ! A53 A(21,24,27) 110.7032 -DE/DX = 0.0 ! ! A54 A(25,24,26) 107.0882 -DE/DX = 0.0 ! ! A55 A(25,24,27) 108.3955 -DE/DX = 0.0 ! ! A56 A(26,24,27) 109.6044 -DE/DX = 0.0 ! ! A57 A(24,25,28) 91.1697 -DE/DX = 0.0 ! ! A58 A(24,25,29) 110.817 -DE/DX = 0.0 ! ! A59 A(2,27,24) 117.1601 -DE/DX = 0.0 ! ! A60 A(2,27,28) 129.053 -DE/DX = 0.0 ! ! A61 A(2,27,29) 154.4605 -DE/DX = 0.0 ! ! A62 A(2,27,30) 104.4049 -DE/DX = 0.0 ! ! A63 A(24,27,28) 112.3632 -DE/DX = 0.0 ! ! A64 A(24,27,29) 88.3654 -DE/DX = 0.0 ! ! A65 A(24,27,30) 133.907 -DE/DX = 0.0 ! ! A66 A(29,27,30) 51.647 -DE/DX = 0.0 ! ! A67 A(5,28,25) 106.9149 -DE/DX = 0.0 ! ! A68 A(5,28,27) 59.0635 -DE/DX = 0.0 ! ! A69 A(5,28,29) 144.7836 -DE/DX = 0.0 ! ! A70 A(25,28,27) 47.8638 -DE/DX = 0.0 ! ! A71 A(25,28,30) 142.4643 -DE/DX = 0.0 ! ! A72 A(29,28,30) 155.0817 -DE/DX = 0.0 ! ! A73 A(25,29,27) 48.8441 -DE/DX = 0.0 ! ! A74 A(5,30,27) 58.7001 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 5.9051 -DE/DX = 0.0 ! ! D2 D(15,1,2,27) -174.619 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -165.7768 -DE/DX = 0.0 ! ! D4 D(18,1,2,27) 13.6991 -DE/DX = 0.0 ! ! D5 D(2,1,15,12) -73.1741 -DE/DX = 0.0 ! ! D6 D(2,1,15,16) 165.7561 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 51.4277 -DE/DX = 0.0 ! ! D8 D(18,1,15,12) 99.0362 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -22.0336 -DE/DX = 0.0 ! ! D10 D(18,1,15,17) -136.362 -DE/DX = 0.0 ! ! D11 D(2,1,18,19) 130.3707 -DE/DX = 0.0 ! ! D12 D(2,1,18,20) -113.0817 -DE/DX = 0.0 ! ! D13 D(2,1,18,21) 9.0413 -DE/DX = 0.0 ! ! D14 D(15,1,18,19) -41.9001 -DE/DX = 0.0 ! ! D15 D(15,1,18,20) 74.6476 -DE/DX = 0.0 ! ! D16 D(15,1,18,21) -163.2295 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -58.543 -DE/DX = 0.0 ! ! D18 D(1,2,3,5) -174.0073 -DE/DX = 0.0 ! ! D19 D(1,2,3,6) 64.6936 -DE/DX = 0.0 ! ! D20 D(27,2,3,4) 121.9545 -DE/DX = 0.0 ! ! D21 D(27,2,3,5) 6.4903 -DE/DX = 0.0 ! ! D22 D(27,2,3,6) -114.8089 -DE/DX = 0.0 ! ! D23 D(1,2,27,24) 3.0817 -DE/DX = 0.0 ! ! D24 D(1,2,27,28) -162.139 -DE/DX = 0.0 ! ! D25 D(1,2,27,29) -174.8744 -DE/DX = 0.0 ! ! D26 D(1,2,27,30) -156.3917 -DE/DX = 0.0 ! ! D27 D(3,2,27,24) -177.4504 -DE/DX = 0.0 ! ! D28 D(3,2,27,28) 17.3288 -DE/DX = 0.0 ! ! D29 D(3,2,27,29) 4.5935 -DE/DX = 0.0 ! ! D30 D(3,2,27,30) 23.0762 -DE/DX = 0.0 ! ! D31 D(2,3,5,28) -20.6506 -DE/DX = 0.0 ! ! D32 D(2,3,5,30) -49.2814 -DE/DX = 0.0 ! ! D33 D(4,3,5,28) -137.9274 -DE/DX = 0.0 ! ! D34 D(4,3,5,30) -166.5581 -DE/DX = 0.0 ! ! D35 D(6,3,5,28) 102.8499 -DE/DX = 0.0 ! ! D36 D(6,3,5,30) 74.2191 -DE/DX = 0.0 ! ! D37 D(2,3,6,7) 155.9821 -DE/DX = 0.0 ! ! D38 D(2,3,6,8) 40.7628 -DE/DX = 0.0 ! ! D39 D(2,3,6,9) -83.1997 -DE/DX = 0.0 ! ! D40 D(4,3,6,7) -81.0095 -DE/DX = 0.0 ! ! D41 D(4,3,6,8) 163.7712 -DE/DX = 0.0 ! ! D42 D(4,3,6,9) 39.8087 -DE/DX = 0.0 ! ! D43 D(5,3,6,7) 36.2637 -DE/DX = 0.0 ! ! D44 D(5,3,6,8) -78.9556 -DE/DX = 0.0 ! ! D45 D(5,3,6,9) 157.0819 -DE/DX = 0.0 ! ! D46 D(3,5,28,25) 24.2379 -DE/DX = 0.0 ! ! D47 D(3,5,28,27) 23.1042 -DE/DX = 0.0 ! ! D48 D(3,5,28,29) 83.3286 -DE/DX = 0.0 ! ! D49 D(3,5,30,27) 48.3248 -DE/DX = 0.0 ! ! D50 D(3,6,9,10) -177.1771 -DE/DX = 0.0 ! ! D51 D(3,6,9,11) -61.6417 -DE/DX = 0.0 ! ! D52 D(3,6,9,12) 60.071 -DE/DX = 0.0 ! ! D53 D(7,6,9,10) -56.6536 -DE/DX = 0.0 ! ! D54 D(7,6,9,11) 58.8818 -DE/DX = 0.0 ! ! D55 D(7,6,9,12) -179.4055 -DE/DX = 0.0 ! ! D56 D(8,6,9,10) 59.4603 -DE/DX = 0.0 ! ! D57 D(8,6,9,11) 174.9958 -DE/DX = 0.0 ! ! D58 D(8,6,9,12) -63.2916 -DE/DX = 0.0 ! ! D59 D(6,9,12,13) 65.657 -DE/DX = 0.0 ! ! D60 D(6,9,12,14) -177.2711 -DE/DX = 0.0 ! ! D61 D(6,9,12,15) -56.6135 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) -57.0505 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) 60.0214 -DE/DX = 0.0 ! ! D64 D(10,9,12,15) -179.321 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) -172.6532 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) -55.5813 -DE/DX = 0.0 ! ! D67 D(11,9,12,15) 65.0763 -DE/DX = 0.0 ! ! D68 D(9,12,15,1) 79.6719 -DE/DX = 0.0 ! ! D69 D(9,12,15,16) -161.4811 -DE/DX = 0.0 ! ! D70 D(9,12,15,17) -44.5925 -DE/DX = 0.0 ! ! D71 D(13,12,15,1) -43.6301 -DE/DX = 0.0 ! ! D72 D(13,12,15,16) 75.2169 -DE/DX = 0.0 ! ! D73 D(13,12,15,17) -167.8945 -DE/DX = 0.0 ! ! D74 D(14,12,15,1) -159.3619 -DE/DX = 0.0 ! ! D75 D(14,12,15,16) -40.515 -DE/DX = 0.0 ! ! D76 D(14,12,15,17) 76.3737 -DE/DX = 0.0 ! ! D77 D(1,18,21,22) -165.0357 -DE/DX = 0.0 ! ! D78 D(1,18,21,23) 76.2395 -DE/DX = 0.0 ! ! D79 D(1,18,21,24) -43.2263 -DE/DX = 0.0 ! ! D80 D(19,18,21,22) 75.1296 -DE/DX = 0.0 ! ! D81 D(19,18,21,23) -43.5953 -DE/DX = 0.0 ! ! D82 D(19,18,21,24) -163.0611 -DE/DX = 0.0 ! ! D83 D(20,18,21,22) -43.903 -DE/DX = 0.0 ! ! D84 D(20,18,21,23) -162.6279 -DE/DX = 0.0 ! ! D85 D(20,18,21,24) 77.9063 -DE/DX = 0.0 ! ! D86 D(18,21,24,25) -179.8477 -DE/DX = 0.0 ! ! D87 D(18,21,24,26) -61.5368 -DE/DX = 0.0 ! ! D88 D(18,21,24,27) 59.5209 -DE/DX = 0.0 ! ! D89 D(22,21,24,25) -59.0871 -DE/DX = 0.0 ! ! D90 D(22,21,24,26) 59.2238 -DE/DX = 0.0 ! ! D91 D(22,21,24,27) -179.7184 -DE/DX = 0.0 ! ! D92 D(23,21,24,25) 59.9938 -DE/DX = 0.0 ! ! D93 D(23,21,24,26) 178.3047 -DE/DX = 0.0 ! ! D94 D(23,21,24,27) -60.6376 -DE/DX = 0.0 ! ! D95 D(21,24,25,28) -125.6195 -DE/DX = 0.0 ! ! D96 D(21,24,25,29) -141.5573 -DE/DX = 0.0 ! ! D97 D(26,24,25,28) 114.534 -DE/DX = 0.0 ! ! D98 D(26,24,25,29) 98.5961 -DE/DX = 0.0 ! ! D99 D(27,24,25,28) -3.6406 -DE/DX = 0.0 ! ! D100 D(27,24,25,29) -19.5784 -DE/DX = 0.0 ! ! D101 D(21,24,27,2) -40.1547 -DE/DX = 0.0 ! ! D102 D(21,24,27,28) 127.4762 -DE/DX = 0.0 ! ! D103 D(21,24,27,29) 138.9639 -DE/DX = 0.0 ! ! D104 D(21,24,27,30) 111.7209 -DE/DX = 0.0 ! ! D105 D(25,24,27,2) -162.5022 -DE/DX = 0.0 ! ! D106 D(25,24,27,28) 5.1287 -DE/DX = 0.0 ! ! D107 D(25,24,27,29) 16.6164 -DE/DX = 0.0 ! ! D108 D(25,24,27,30) -10.6266 -DE/DX = 0.0 ! ! D109 D(26,24,27,2) 80.9354 -DE/DX = 0.0 ! ! D110 D(26,24,27,28) -111.4337 -DE/DX = 0.0 ! ! D111 D(26,24,27,29) -99.946 -DE/DX = 0.0 ! ! D112 D(26,24,27,30) -127.189 -DE/DX = 0.0 ! ! D113 D(24,25,28,5) 1.8676 -DE/DX = 0.0 ! ! D114 D(24,25,28,27) 3.1789 -DE/DX = 0.0 ! ! D115 D(24,25,28,30) 55.6013 -DE/DX = 0.0 ! ! D116 D(24,25,29,27) 13.6044 -DE/DX = 0.0 ! ! D117 D(2,27,28,5) -18.2474 -DE/DX = 0.0 ! ! D118 D(2,27,28,25) 163.2153 -DE/DX = 0.0 ! ! D119 D(24,27,28,5) 175.9596 -DE/DX = 0.0 ! ! D120 D(24,27,28,25) -2.5777 -DE/DX = 0.0 ! ! D121 D(2,27,29,25) 168.6834 -DE/DX = 0.0 ! ! D122 D(24,27,29,25) -9.4974 -DE/DX = 0.0 ! ! D123 D(30,27,29,25) 145.6327 -DE/DX = 0.0 ! ! D124 D(2,27,30,5) -28.5422 -DE/DX = 0.0 ! ! D125 D(24,27,30,5) 177.1174 -DE/DX = 0.0 ! ! D126 D(29,27,30,5) 141.4206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.970588 0.994788 -0.385834 2 6 0 0.009317 0.037671 -0.470051 3 6 0 0.463420 -1.377961 -0.727966 4 1 0 1.025428 -1.417460 -1.669740 5 1 0 -0.431878 -1.979322 -0.870392 6 6 0 1.311477 -1.965441 0.415382 7 1 0 1.230017 -3.057252 0.367857 8 1 0 0.875673 -1.662637 1.376589 9 6 0 2.794400 -1.588749 0.366447 10 1 0 3.317962 -2.093393 1.187436 11 1 0 3.224020 -1.982806 -0.565869 12 6 0 3.081627 -0.087364 0.438359 13 1 0 2.782103 0.315006 1.415444 14 1 0 4.162830 0.071235 0.346520 15 6 0 2.382186 0.720896 -0.658600 16 1 0 2.863264 1.696624 -0.767589 17 1 0 2.483893 0.220482 -1.627866 18 6 0 0.691299 2.327446 0.156793 19 1 0 1.460473 2.557372 0.902908 20 1 0 0.780766 3.066856 -0.649548 21 6 0 -0.690892 2.382165 0.782748 22 1 0 -0.984206 3.424468 0.937716 23 1 0 -0.685708 1.884424 1.759517 24 6 0 -1.665798 1.661963 -0.140884 25 1 0 -2.679748 1.675249 0.264332 26 1 0 -1.699964 2.173526 -1.114453 27 7 0 -1.265400 0.275495 -0.331464 28 6 0 -2.850207 -1.090913 0.081290 29 8 0 -3.783555 -0.399028 -0.145379 30 8 0 -2.310209 -2.089415 0.418660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359120 0.000000 3 C 2.450350 1.508888 0.000000 4 H 2.733197 2.142228 1.097430 0.000000 5 H 3.323709 2.103137 1.087878 1.754533 0.000000 6 C 3.085629 2.547953 1.539993 2.174819 2.166263 7 H 4.129696 3.430852 2.146746 2.623466 2.336042 8 H 3.190149 2.655503 2.163364 3.059846 2.618951 9 C 3.250674 3.331915 2.583726 2.702713 3.477239 10 H 4.185954 4.270342 3.511270 3.725057 4.278898 11 H 3.738507 3.798133 2.830729 2.524273 3.668561 12 C 2.511341 3.206233 3.143400 3.231283 4.199649 13 H 2.643537 3.364572 3.582825 3.950405 4.562747 14 H 3.402895 4.233152 4.115862 4.015571 5.176582 15 C 1.463567 2.476460 2.844587 2.726860 3.905764 16 H 2.054394 3.314463 3.900500 3.726800 4.937724 17 H 2.105300 2.738153 2.728947 2.193565 3.730232 18 C 1.465750 2.470041 3.816382 4.179975 4.567810 19 H 2.083869 3.215550 4.375009 4.754689 5.225627 20 H 2.097389 3.131025 4.456821 4.605404 5.194535 21 C 2.459861 2.748901 4.213460 4.837107 4.671460 22 H 3.387676 3.799907 5.285210 5.855060 5.724969 23 H 2.852595 2.977336 4.260424 5.058678 4.680746 24 C 2.730505 2.356414 3.757575 4.366113 3.913272 25 H 3.769707 3.232963 4.492910 5.199405 4.438063 26 H 3.008680 2.810476 4.176441 4.542168 4.348995 27 N 2.349464 1.304098 2.424860 3.147216 2.463615 28 C 4.377994 3.123228 3.423070 4.265358 2.746503 29 O 4.960083 3.831709 4.397102 5.146571 3.775806 30 O 4.574183 3.270245 3.084466 3.992419 2.280768 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097969 1.757286 0.000000 9 C 1.530801 2.145646 2.169645 0.000000 10 H 2.153700 2.441362 2.487188 1.096725 0.000000 11 H 2.149645 2.449964 3.064373 1.099576 1.759299 12 C 2.580917 3.500523 2.868448 1.530303 2.154326 13 H 2.891937 3.857270 2.747190 2.173667 2.477805 14 H 3.504712 4.288272 3.856521 2.151405 2.471145 15 C 3.084843 4.081116 3.477471 2.560293 3.493386 16 H 4.149480 5.153259 4.453387 3.476270 4.288718 17 H 3.213671 4.037159 3.893489 2.710537 3.738397 18 C 4.345155 5.415694 4.176441 4.450121 5.244560 19 H 4.551452 5.644767 4.286588 4.388333 5.016058 20 H 5.171049 6.224279 5.146100 5.173164 6.036559 21 C 4.800637 5.783536 4.378036 5.299880 6.022068 22 H 5.881676 6.873153 5.434188 6.303694 7.001272 23 H 4.540584 5.479679 3.894378 5.110257 5.672713 24 C 4.725638 5.560176 4.451378 5.542372 6.380047 25 H 5.404379 6.139507 5.001961 6.374198 7.143340 26 H 5.342305 6.176008 5.249319 6.045419 6.977455 27 N 3.495692 4.221772 3.355293 4.521555 5.378280 28 C 4.265680 4.538374 3.985831 5.673688 6.346245 29 O 5.359799 5.697848 5.061768 6.704244 7.421510 30 O 3.623809 3.670490 3.354044 5.129369 5.680435 11 12 13 14 15 11 H 0.000000 12 C 2.149755 0.000000 13 H 3.066077 1.098322 0.000000 14 H 2.435755 1.096625 1.763073 0.000000 15 C 2.833246 1.531607 2.150892 2.145464 0.000000 16 H 3.702572 2.164396 2.584780 2.360508 1.093326 17 H 2.555406 2.172864 3.059346 2.596016 1.095552 18 C 5.051256 3.409437 3.163160 4.144636 2.470824 19 H 5.087299 3.136650 2.652848 3.713916 2.580796 20 H 5.610310 4.052976 3.980229 4.626473 2.840451 21 C 6.016500 4.522066 4.090861 5.393450 3.779036 22 H 7.014880 5.395676 4.907348 6.171358 4.603274 23 H 5.970666 4.452664 3.821933 5.365867 4.075912 24 C 6.113532 5.092516 4.901048 6.061425 4.188056 25 H 6.994645 6.027481 5.745183 7.028547 5.233141 26 H 6.466966 5.512392 5.472056 6.397376 4.356821 27 N 5.030880 4.429553 4.408574 5.474218 3.689212 28 C 6.173371 6.026712 5.956466 7.113622 5.586414 29 O 7.196615 6.897000 6.786300 7.975471 6.287606 30 O 5.622130 5.751564 5.718956 6.824503 5.574667 16 17 18 19 20 16 H 0.000000 17 H 1.750141 0.000000 18 C 2.443328 3.292067 0.000000 19 H 2.345052 3.593502 1.095985 0.000000 20 H 2.495650 3.458265 1.097687 1.769660 0.000000 21 C 3.937707 4.534666 1.518310 2.161830 2.164729 22 H 4.549345 5.373589 2.149562 2.594133 2.400504 23 H 4.360818 4.928431 2.158967 2.406809 3.058151 24 C 4.572348 4.637771 2.467263 3.415382 2.866730 25 H 5.638288 5.688580 3.435241 4.281045 3.840169 26 H 4.601174 4.645712 2.712544 3.769011 2.677348 27 N 4.388129 3.967478 2.877076 3.763113 3.475582 28 C 6.413635 5.752703 4.922717 5.706750 5.568225 29 O 6.997078 6.470121 5.248741 6.110568 5.753222 30 O 6.519670 5.701518 5.346614 6.003762 6.105925 21 22 23 24 25 21 C 0.000000 22 H 1.093821 0.000000 23 H 1.096289 1.770930 0.000000 24 C 1.523887 2.175862 2.149789 0.000000 25 H 2.173484 2.527465 2.501105 1.092003 0.000000 26 H 2.158965 2.507701 3.061372 1.100319 1.763322 27 N 2.451447 3.406747 2.701277 1.455656 2.077177 28 C 4.149332 4.960252 4.044024 3.005081 2.777447 29 O 4.261575 4.860923 4.294117 2.955097 2.385137 30 O 4.769673 5.694788 4.497587 3.847231 3.785904 26 27 28 29 30 26 H 0.000000 27 N 2.098676 0.000000 28 C 3.661889 2.132850 0.000000 29 O 3.449420 2.613563 1.183732 0.000000 30 O 4.571160 2.692046 1.184239 2.312205 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969567 0.995289 -0.384754 2 6 0 0.006652 0.039841 -0.469145 3 6 0 0.457724 -1.375203 -0.735462 4 1 0 1.015588 -1.411162 -1.679838 5 1 0 -0.438992 -1.974722 -0.876730 6 6 0 1.309941 -1.969006 0.401508 7 1 0 1.226806 -3.060481 0.349375 8 1 0 0.878719 -1.670002 1.365967 9 6 0 2.793144 -1.594063 0.347845 10 1 0 3.319583 -2.103133 1.164249 11 1 0 3.218185 -1.984442 -0.588110 12 6 0 3.082702 -0.093404 0.425333 13 1 0 2.787961 0.304912 1.405529 14 1 0 4.163709 0.064177 0.329520 15 6 0 2.379599 0.720768 -0.664892 16 1 0 2.861513 1.696343 -0.771533 17 1 0 2.476427 0.224636 -1.636855 18 6 0 0.694429 2.325833 0.165133 19 1 0 1.467142 2.551339 0.908937 20 1 0 0.781393 3.068786 -0.638220 21 6 0 -0.684958 2.379537 0.797329 22 1 0 -0.976193 3.421512 0.958306 23 1 0 -0.676207 1.877348 1.771793 24 6 0 -1.664831 1.664840 -0.125325 25 1 0 -2.676994 1.677627 0.284348 26 1 0 -1.702530 2.180874 -1.096401 27 7 0 -1.267130 0.278723 -0.323943 28 6 0 -2.851971 -1.087445 0.089476 29 8 0 -3.785361 -0.393298 -0.129989 30 8 0 -2.311860 -2.088187 0.419955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198550 0.5469933 0.3854696 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31203 -19.31118 -14.48906 -14.44244 -10.47636 Alpha occ. eigenvalues -- -10.38353 -10.33606 -10.33549 -10.31882 -10.30161 Alpha occ. eigenvalues -- -10.30041 -10.29887 -10.29766 -10.29484 -1.22397 Alpha occ. eigenvalues -- -1.16807 -1.08921 -0.99464 -0.92078 -0.88751 Alpha occ. eigenvalues -- -0.86051 -0.79217 -0.77223 -0.75726 -0.69455 Alpha occ. eigenvalues -- -0.67053 -0.63330 -0.61830 -0.60354 -0.59426 Alpha occ. eigenvalues -- -0.57672 -0.57397 -0.56799 -0.55520 -0.54409 Alpha occ. eigenvalues -- -0.53207 -0.52038 -0.51167 -0.50068 -0.49079 Alpha occ. eigenvalues -- -0.47697 -0.46606 -0.45449 -0.44633 -0.42257 Alpha occ. eigenvalues -- -0.41946 -0.41518 -0.41138 -0.40881 -0.39808 Alpha occ. eigenvalues -- -0.38406 -0.34592 -0.30141 Alpha virt. eigenvalues -- 0.06000 0.06903 0.07015 0.07632 0.08194 Alpha virt. eigenvalues -- 0.08929 0.09533 0.10199 0.10319 0.10446 Alpha virt. eigenvalues -- 0.11312 0.12271 0.12776 0.13156 0.13363 Alpha virt. eigenvalues -- 0.13574 0.14077 0.14235 0.14723 0.15814 Alpha virt. eigenvalues -- 0.16573 0.16899 0.17257 0.17974 0.18201 Alpha virt. eigenvalues -- 0.18552 0.19248 0.19667 0.20356 0.21020 Alpha virt. eigenvalues -- 0.21143 0.21815 0.22200 0.22909 0.23854 Alpha virt. eigenvalues -- 0.24016 0.24496 0.24668 0.25431 0.25646 Alpha virt. eigenvalues -- 0.25878 0.26973 0.27070 0.27808 0.28220 Alpha virt. eigenvalues -- 0.29204 0.29482 0.29622 0.30043 0.30696 Alpha virt. eigenvalues -- 0.31296 0.31651 0.32212 0.32428 0.32938 Alpha virt. eigenvalues -- 0.33118 0.33796 0.34569 0.34988 0.36142 Alpha virt. eigenvalues -- 0.36503 0.36585 0.36967 0.37127 0.37774 Alpha virt. eigenvalues -- 0.38439 0.38941 0.39578 0.40118 0.41181 Alpha virt. eigenvalues -- 0.42273 0.42543 0.43204 0.43918 0.44682 Alpha virt. eigenvalues -- 0.45159 0.45884 0.47066 0.48351 0.48413 Alpha virt. eigenvalues -- 0.49567 0.50315 0.51419 0.52208 0.52918 Alpha virt. eigenvalues -- 0.54432 0.57639 0.60460 0.69983 0.70531 Alpha virt. eigenvalues -- 0.72527 0.74487 0.75443 0.76083 0.77213 Alpha virt. eigenvalues -- 0.77716 0.79232 0.80843 0.81700 0.82670 Alpha virt. eigenvalues -- 0.84173 0.84499 0.86510 0.87198 0.87459 Alpha virt. eigenvalues -- 0.89902 0.91349 0.91998 0.92585 0.93689 Alpha virt. eigenvalues -- 0.94647 0.96073 0.97787 0.99312 1.02886 Alpha virt. eigenvalues -- 1.03553 1.05034 1.06208 1.08532 1.09250 Alpha virt. eigenvalues -- 1.09527 1.10360 1.11685 1.12882 1.13244 Alpha virt. eigenvalues -- 1.13960 1.16070 1.18104 1.18879 1.20108 Alpha virt. eigenvalues -- 1.21441 1.21806 1.22883 1.24225 1.24687 Alpha virt. eigenvalues -- 1.25627 1.26157 1.28185 1.28551 1.29466 Alpha virt. eigenvalues -- 1.30531 1.31884 1.33063 1.34484 1.37313 Alpha virt. eigenvalues -- 1.39146 1.42674 1.43584 1.44504 1.45411 Alpha virt. eigenvalues -- 1.46634 1.48770 1.50410 1.52547 1.53477 Alpha virt. eigenvalues -- 1.54734 1.58133 1.62182 1.63919 1.65389 Alpha virt. eigenvalues -- 1.67700 1.68973 1.71359 1.73694 1.75270 Alpha virt. eigenvalues -- 1.76836 1.80272 1.83483 1.86072 1.88244 Alpha virt. eigenvalues -- 1.88933 1.90384 1.92172 1.94167 1.95946 Alpha virt. eigenvalues -- 1.97220 1.98687 2.00381 2.01103 2.03125 Alpha virt. eigenvalues -- 2.04186 2.05288 2.06231 2.07391 2.09339 Alpha virt. eigenvalues -- 2.10286 2.12863 2.14085 2.16038 2.17053 Alpha virt. eigenvalues -- 2.18356 2.20681 2.22343 2.23589 2.26549 Alpha virt. eigenvalues -- 2.32205 2.34693 2.35227 2.36293 2.40298 Alpha virt. eigenvalues -- 2.41220 2.42834 2.45779 2.46483 2.47188 Alpha virt. eigenvalues -- 2.48575 2.49869 2.52050 2.54514 2.55775 Alpha virt. eigenvalues -- 2.58688 2.59899 2.62330 2.68735 2.74955 Alpha virt. eigenvalues -- 2.76363 2.79023 2.80059 2.84066 2.85680 Alpha virt. eigenvalues -- 2.87924 2.90072 2.93700 2.99806 3.00063 Alpha virt. eigenvalues -- 3.01685 3.05238 3.16607 3.29270 3.32804 Alpha virt. eigenvalues -- 3.40030 4.26206 4.28373 4.34620 4.42308 Alpha virt. eigenvalues -- 4.42900 4.45754 4.55158 4.59633 4.64355 Alpha virt. eigenvalues -- 4.65309 4.72986 4.74629 4.81043 4.85240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.157482 0.331557 -0.242525 0.015351 0.012211 0.117348 2 C 0.331557 6.089057 -0.654664 -0.051164 -0.128063 -0.355371 3 C -0.242525 -0.654664 7.738129 0.369329 0.417140 -0.228943 4 H 0.015351 -0.051164 0.369329 0.489070 -0.025214 -0.041401 5 H 0.012211 -0.128063 0.417140 -0.025214 0.463884 0.006957 6 C 0.117348 -0.355371 -0.228943 -0.041401 0.006957 6.360180 7 H 0.000044 0.034602 -0.077677 -0.000655 -0.005549 0.356665 8 H 0.000480 0.045029 -0.133595 0.003954 -0.000423 0.433651 9 C -0.027281 0.075129 -0.138117 0.011167 0.009557 -0.064197 10 H 0.001130 -0.003646 0.038257 0.000005 -0.000102 -0.076085 11 H -0.001627 0.012620 -0.014418 0.003303 0.000023 -0.074681 12 C -0.040804 0.012081 -0.006527 -0.010272 -0.002204 -0.249139 13 H 0.011180 0.017636 -0.007427 0.000108 -0.000001 -0.009391 14 H 0.008494 -0.010492 0.000601 -0.000034 0.000004 0.041001 15 C 0.045608 0.005584 -0.081792 -0.014438 0.008038 -0.010360 16 H -0.078485 0.010484 -0.015547 0.000119 -0.000003 0.001031 17 H -0.029348 -0.014725 -0.000192 0.002334 0.000126 0.000009 18 C 0.116115 -0.043282 -0.059600 0.006093 -0.007618 -0.032637 19 H -0.061969 -0.010184 -0.010494 -0.000005 0.000002 0.002832 20 H -0.024818 -0.015058 -0.006610 0.000016 0.000004 0.001288 21 C -0.073743 -0.109811 0.064746 0.000068 0.004225 0.053182 22 H 0.004914 0.017355 0.002862 0.000000 0.000000 -0.000663 23 H 0.014655 -0.006826 -0.006718 0.000002 0.000002 0.000291 24 C -0.041822 -0.113711 -0.077478 -0.000440 -0.002835 0.006105 25 H -0.003052 0.003100 0.002614 0.000001 -0.000015 -0.000016 26 H 0.026916 -0.026177 -0.021873 0.000049 -0.000005 -0.000560 27 N -0.095306 0.660937 -0.266874 0.004020 0.003873 0.030546 28 C 0.000671 0.008881 -0.026011 0.000163 -0.000572 0.010053 29 O -0.000347 -0.014681 0.011861 -0.000028 -0.000294 -0.002932 30 O -0.005682 -0.086361 0.000684 0.000854 -0.000209 0.018505 7 8 9 10 11 12 1 N 0.000044 0.000480 -0.027281 0.001130 -0.001627 -0.040804 2 C 0.034602 0.045029 0.075129 -0.003646 0.012620 0.012081 3 C -0.077677 -0.133595 -0.138117 0.038257 -0.014418 -0.006527 4 H -0.000655 0.003954 0.011167 0.000005 0.003303 -0.010272 5 H -0.005549 -0.000423 0.009557 -0.000102 0.000023 -0.002204 6 C 0.356665 0.433651 -0.064197 -0.076085 -0.074681 -0.249139 7 H 0.499344 -0.027696 -0.019310 -0.002806 -0.003474 0.024981 8 H -0.027696 0.496210 -0.039250 -0.003069 0.004271 -0.014545 9 C -0.019310 -0.039250 5.988706 0.396328 0.456901 0.130199 10 H -0.002806 -0.003069 0.396328 0.505959 -0.029067 -0.058444 11 H -0.003474 0.004271 0.456901 -0.029067 0.507907 -0.069760 12 C 0.024981 -0.014545 0.130199 -0.058444 -0.069760 6.044210 13 H -0.000034 0.002534 -0.044262 -0.003417 0.004159 0.431424 14 H -0.000112 -0.000062 -0.057918 -0.002381 -0.003798 0.379126 15 C -0.000704 -0.003932 -0.088420 0.020596 -0.015158 -0.127153 16 H 0.000003 -0.000008 0.012289 -0.000114 -0.000047 -0.050224 17 H -0.000008 0.000125 0.004801 -0.000033 0.003348 -0.077124 18 C 0.000271 0.000085 0.016244 0.000567 -0.001322 -0.035089 19 H -0.000001 0.000008 -0.001835 0.000003 0.000000 0.002699 20 H 0.000000 0.000000 -0.000296 0.000000 0.000000 0.000931 21 C -0.000244 0.001022 -0.005037 -0.000582 0.000633 -0.007803 22 H 0.000000 0.000000 0.000005 0.000000 0.000000 0.000785 23 H 0.000000 0.000008 0.000095 0.000000 0.000000 0.002283 24 C 0.000352 0.001741 -0.004715 -0.000053 -0.000245 0.001719 25 H 0.000000 0.000002 0.000110 0.000000 0.000000 -0.000239 26 H 0.000000 0.000001 0.000136 0.000000 0.000000 0.000346 27 N -0.000458 0.005126 0.009719 -0.000129 0.000291 -0.003987 28 C -0.001117 0.000522 -0.006792 -0.000066 0.000047 0.000627 29 O -0.000005 0.000002 -0.000377 0.000000 0.000000 -0.000342 30 O 0.000246 0.000124 0.006110 -0.000005 0.000009 0.000614 13 14 15 16 17 18 1 N 0.011180 0.008494 0.045608 -0.078485 -0.029348 0.116115 2 C 0.017636 -0.010492 0.005584 0.010484 -0.014725 -0.043282 3 C -0.007427 0.000601 -0.081792 -0.015547 -0.000192 -0.059600 4 H 0.000108 -0.000034 -0.014438 0.000119 0.002334 0.006093 5 H -0.000001 0.000004 0.008038 -0.000003 0.000126 -0.007618 6 C -0.009391 0.041001 -0.010360 0.001031 0.000009 -0.032637 7 H -0.000034 -0.000112 -0.000704 0.000003 -0.000008 0.000271 8 H 0.002534 -0.000062 -0.003932 -0.000008 0.000125 0.000085 9 C -0.044262 -0.057918 -0.088420 0.012289 0.004801 0.016244 10 H -0.003417 -0.002381 0.020596 -0.000114 -0.000033 0.000567 11 H 0.004159 -0.003798 -0.015158 -0.000047 0.003348 -0.001322 12 C 0.431424 0.379126 -0.127153 -0.050224 -0.077124 -0.035089 13 H 0.491633 -0.026751 -0.090052 -0.001645 0.003712 -0.009902 14 H -0.026751 0.499674 -0.050115 -0.003045 0.000213 0.003823 15 C -0.090052 -0.050115 6.026079 0.435496 0.410540 -0.087006 16 H -0.001645 -0.003045 0.435496 0.479175 -0.025539 -0.004525 17 H 0.003712 0.000213 0.410540 -0.025539 0.485133 -0.000970 18 C -0.009902 0.003823 -0.087006 -0.004525 -0.000970 5.904166 19 H 0.001079 -0.000176 -0.004216 -0.002995 0.000005 0.428109 20 H -0.000031 0.000020 -0.005386 0.001248 0.000393 0.377067 21 C 0.004090 0.000684 -0.007686 0.006935 0.001730 -0.096850 22 H 0.000002 0.000000 -0.001607 -0.000018 0.000002 -0.041186 23 H -0.000027 0.000000 -0.002357 0.000004 0.000000 -0.071556 24 C 0.000160 -0.000319 0.002810 -0.000843 0.000676 -0.070140 25 H 0.000000 0.000000 0.000093 0.000000 0.000000 0.016196 26 H 0.000000 0.000000 0.003435 0.000001 -0.000009 0.017711 27 N 0.000665 -0.000092 0.008709 -0.000359 0.001806 0.003486 28 C 0.000106 0.000017 -0.001942 -0.000011 0.000194 -0.007842 29 O 0.000000 0.000000 0.000276 -0.000001 0.000001 -0.005042 30 O 0.000009 0.000000 -0.002593 -0.000001 -0.000001 -0.000087 19 20 21 22 23 24 1 N -0.061969 -0.024818 -0.073743 0.004914 0.014655 -0.041822 2 C -0.010184 -0.015058 -0.109811 0.017355 -0.006826 -0.113711 3 C -0.010494 -0.006610 0.064746 0.002862 -0.006718 -0.077478 4 H -0.000005 0.000016 0.000068 0.000000 0.000002 -0.000440 5 H 0.000002 0.000004 0.004225 0.000000 0.000002 -0.002835 6 C 0.002832 0.001288 0.053182 -0.000663 0.000291 0.006105 7 H -0.000001 0.000000 -0.000244 0.000000 0.000000 0.000352 8 H 0.000008 0.000000 0.001022 0.000000 0.000008 0.001741 9 C -0.001835 -0.000296 -0.005037 0.000005 0.000095 -0.004715 10 H 0.000003 0.000000 -0.000582 0.000000 0.000000 -0.000053 11 H 0.000000 0.000000 0.000633 0.000000 0.000000 -0.000245 12 C 0.002699 0.000931 -0.007803 0.000785 0.002283 0.001719 13 H 0.001079 -0.000031 0.004090 0.000002 -0.000027 0.000160 14 H -0.000176 0.000020 0.000684 0.000000 0.000000 -0.000319 15 C -0.004216 -0.005386 -0.007686 -0.001607 -0.002357 0.002810 16 H -0.002995 0.001248 0.006935 -0.000018 0.000004 -0.000843 17 H 0.000005 0.000393 0.001730 0.000002 0.000000 0.000676 18 C 0.428109 0.377067 -0.096850 -0.041186 -0.071556 -0.070140 19 H 0.495617 -0.038826 -0.064931 -0.000065 -0.004866 0.031837 20 H -0.038826 0.487336 -0.003315 -0.004366 0.003305 -0.018471 21 C -0.064931 -0.003315 6.205160 0.364627 0.450940 -0.068879 22 H -0.000065 -0.004366 0.364627 0.479202 -0.024717 -0.036234 23 H -0.004866 0.003305 0.450940 -0.024717 0.474691 -0.079669 24 C 0.031837 -0.018471 -0.068879 -0.036234 -0.079669 5.965850 25 H -0.000131 -0.000012 -0.047643 -0.001375 -0.003629 0.417190 26 H 0.000132 0.000127 -0.081873 -0.001419 0.003686 0.422253 27 N 0.002796 0.005755 -0.094772 0.008555 0.009277 0.106979 28 C -0.000121 0.000427 0.006053 0.000092 0.002440 -0.038141 29 O -0.000004 -0.000001 0.001941 0.000158 -0.000028 -0.015430 30 O -0.000008 0.000000 -0.001234 0.000016 -0.000251 0.016886 25 26 27 28 29 30 1 N -0.003052 0.026916 -0.095306 0.000671 -0.000347 -0.005682 2 C 0.003100 -0.026177 0.660937 0.008881 -0.014681 -0.086361 3 C 0.002614 -0.021873 -0.266874 -0.026011 0.011861 0.000684 4 H 0.000001 0.000049 0.004020 0.000163 -0.000028 0.000854 5 H -0.000015 -0.000005 0.003873 -0.000572 -0.000294 -0.000209 6 C -0.000016 -0.000560 0.030546 0.010053 -0.002932 0.018505 7 H 0.000000 0.000000 -0.000458 -0.001117 -0.000005 0.000246 8 H 0.000002 0.000001 0.005126 0.000522 0.000002 0.000124 9 C 0.000110 0.000136 0.009719 -0.006792 -0.000377 0.006110 10 H 0.000000 0.000000 -0.000129 -0.000066 0.000000 -0.000005 11 H 0.000000 0.000000 0.000291 0.000047 0.000000 0.000009 12 C -0.000239 0.000346 -0.003987 0.000627 -0.000342 0.000614 13 H 0.000000 0.000000 0.000665 0.000106 0.000000 0.000009 14 H 0.000000 0.000000 -0.000092 0.000017 0.000000 0.000000 15 C 0.000093 0.003435 0.008709 -0.001942 0.000276 -0.002593 16 H 0.000000 0.000001 -0.000359 -0.000011 -0.000001 -0.000001 17 H 0.000000 -0.000009 0.001806 0.000194 0.000001 -0.000001 18 C 0.016196 0.017711 0.003486 -0.007842 -0.005042 -0.000087 19 H -0.000131 0.000132 0.002796 -0.000121 -0.000004 -0.000008 20 H -0.000012 0.000127 0.005755 0.000427 -0.000001 0.000000 21 C -0.047643 -0.081873 -0.094772 0.006053 0.001941 -0.001234 22 H -0.001375 -0.001419 0.008555 0.000092 0.000158 0.000016 23 H -0.003629 0.003686 0.009277 0.002440 -0.000028 -0.000251 24 C 0.417190 0.422253 0.106979 -0.038141 -0.015430 0.016886 25 H 0.493044 -0.032389 -0.071656 -0.005977 0.005637 0.001759 26 H -0.032389 0.511808 -0.040528 0.000604 -0.001016 -0.000536 27 N -0.071656 -0.040528 7.125684 0.046129 -0.039339 -0.047761 28 C -0.005977 0.000604 0.046129 4.381574 0.442513 0.423674 29 O 0.005637 -0.001016 -0.039339 0.442513 8.189318 -0.125562 30 O 0.001759 -0.000536 -0.047761 0.423674 -0.125562 8.254248 Mulliken atomic charges: 1 1 N -0.137345 2 C 0.320162 3 C -0.569141 4 H 0.237644 5 H 0.247061 6 C -0.293269 7 H 0.223340 8 H 0.227685 9 C -0.619691 10 H 0.217154 11 H 0.220086 12 C -0.278368 13 H 0.224445 14 H 0.221638 15 C -0.372348 16 H 0.236625 17 H 0.232799 18 C -0.315279 19 H 0.235709 20 H 0.239274 21 C -0.501634 22 H 0.233077 23 H 0.238965 24 C -0.405130 25 H 0.226386 26 H 0.219177 27 N -0.373093 28 C 0.763805 29 O -0.446280 30 O -0.453451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.137345 2 C 0.320162 3 C -0.084436 6 C 0.157755 9 C -0.182451 12 C 0.167714 15 C 0.097077 18 C 0.159704 21 C -0.029593 24 C 0.040433 27 N -0.373093 28 C 0.763805 29 O -0.446280 30 O -0.453451 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2927.4472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7428 Y= 3.9183 Z= -0.2180 Tot= 8.6805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6200 YY= -80.4583 ZZ= -82.9069 XY= -4.8581 XZ= -1.8279 YZ= 2.8013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2916 YY= 5.8701 ZZ= 3.4215 XY= -4.8581 XZ= -1.8279 YZ= 2.8013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.6413 YYY= 27.1542 ZZZ= 0.6509 XYY= 8.3755 XXY= 14.5330 XXZ= 1.3817 XZZ= -1.8698 YZZ= -0.8163 YYZ= -4.0185 XYZ= -4.3754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2528.9551 YYYY= -1263.0223 ZZZZ= -254.2975 XXXY= 2.0787 XXXZ= -26.4957 YYYX= -16.4532 YYYZ= 9.6814 ZZZX= -6.4836 ZZZY= 0.0029 XXYY= -603.2683 XXZZ= -418.6675 YYZZ= -256.2836 XXYZ= 5.2261 YYXZ= 8.6940 ZZXY= 3.2826 N-N= 9.547742280816D+02 E-N=-3.422650335359D+03 KE= 6.444610476456D+02 1\1\GINC-NODE070\FTS\RwB97XD\6-31+G(d)\C10H16N2O2\GG328\25-Apr-2014\0\ \# opt=(calcfc,ts,noeigentest) freq rwb97xd/6-31+g(d) scrf=(cpcm,solve nt=Methanol)\\Approach of CO2 to DBU TS\\0,1\N,0.9705881834,0.99478844 25,-0.3858339754\C,0.0093174756,0.0376707013,-0.4700508776\C,0.4634196 956,-1.3779609307,-0.7279656453\H,1.0254278679,-1.4174603541,-1.669739 7182\H,-0.4318782767,-1.9793222805,-0.8703918786\C,1.3114769637,-1.965 4408073,0.4153817566\H,1.2300173997,-3.0572522826,0.3678568261\H,0.875 6731634,-1.662636566,1.3765894248\C,2.7944003178,-1.5887488812,0.36644 69124\H,3.3179621349,-2.093393153,1.1874355441\H,3.2240197065,-1.98280 56157,-0.5658690535\C,3.0816271397,-0.0873642571,0.438358971\H,2.78210 28661,0.3150059904,1.4154435013\H,4.162829578,0.0712353201,0.346519883 7\C,2.3821864264,0.7208955679,-0.6585999864\H,2.863264202,1.6966241721 ,-0.7675893369\H,2.4838934554,0.2204816185,-1.6278658659\C,0.691298720 8,2.3274463546,0.1567926803\H,1.4604732297,2.5573717043,0.9029078181\H ,0.780765631,3.066856099,-0.649548472\C,-0.690891756,2.3821654126,0.78 27484397\H,-0.9842059067,3.4244683831,0.9377163545\H,-0.6857077142,1.8 844237187,1.7595168521\C,-1.6657982354,1.6619627286,-0.1408842919\H,-2 .6797475499,1.6752488769,0.2643316965\H,-1.6999636602,2.1735264762,-1. 1144533391\N,-1.2653997399,0.275494788,-0.3314643002\C,-2.8502065193,- 1.0909132919,0.0812899009\O,-3.7835547522,-0.3990283078,-0.14537893\O, -2.3102090472,-2.0894146271,0.418660109\\Version=EM64L-G09RevA.02\Stat e=1-A\HF=-650.5121101\RMSD=8.122e-09\RMSF=2.196e-06\Dipole=3.0445535,1 .545275,-0.0795513\Quadrupole=-6.8864575,4.3734099,2.5130476,-3.642169 ,-1.3861703,2.0567671\PG=C01 [X(C10H16N2O2)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 6 hours 57 minutes 3.2 seconds. File lengths (MBytes): RWF= 335 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 25 21:59:45 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=11,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=3,74=-58,116=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------------- Approach of CO2 to DBU TS ------------------------- Redundant internal coordinates taken from checkpoint file: DBUCO2AdductTS.chk Charge = 0 Multiplicity = 1 N,0,0.9705881834,0.9947884425,-0.3858339754 C,0,0.0093174756,0.0376707013,-0.4700508776 C,0,0.4634196956,-1.3779609307,-0.7279656453 H,0,1.0254278679,-1.4174603541,-1.6697397182 H,0,-0.4318782767,-1.9793222805,-0.8703918786 C,0,1.3114769637,-1.9654408073,0.4153817566 H,0,1.2300173997,-3.0572522826,0.3678568261 H,0,0.8756731634,-1.662636566,1.3765894248 C,0,2.7944003178,-1.5887488812,0.3664469124 H,0,3.3179621349,-2.093393153,1.1874355441 H,0,3.2240197065,-1.9828056157,-0.5658690535 C,0,3.0816271397,-0.0873642571,0.438358971 H,0,2.7821028661,0.3150059904,1.4154435013 H,0,4.162829578,0.0712353201,0.3465198837 C,0,2.3821864264,0.7208955679,-0.6585999864 H,0,2.863264202,1.6966241721,-0.7675893369 H,0,2.4838934554,0.2204816185,-1.6278658659 C,0,0.6912987208,2.3274463546,0.1567926803 H,0,1.4604732297,2.5573717043,0.9029078181 H,0,0.780765631,3.066856099,-0.649548472 C,0,-0.690891756,2.3821654126,0.7827484397 H,0,-0.9842059067,3.4244683831,0.9377163545 H,0,-0.6857077142,1.8844237187,1.7595168521 C,0,-1.6657982354,1.6619627286,-0.1408842919 H,0,-2.6797475499,1.6752488769,0.2643316965 H,0,-1.6999636602,2.1735264762,-1.1144533391 N,0,-1.2653997399,0.275494788,-0.3314643002 C,0,-2.8502065193,-1.0909132919,0.0812899009 O,0,-3.7835547522,-0.3990283078,-0.14537893 O,0,-2.3102090472,-2.0894146271,0.418660109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3591 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4636 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4658 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5089 calculate D2E/DX2 analytically ! ! R5 R(2,27) 1.3041 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.54 calculate D2E/DX2 analytically ! ! R9 R(5,28) 2.7465 calculate D2E/DX2 analytically ! ! R10 R(5,30) 2.2808 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.5308 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5303 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0966 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.5316 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0956 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.096 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0977 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.5183 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0963 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.5239 calculate D2E/DX2 analytically ! ! R28 R(24,25) 1.092 calculate D2E/DX2 analytically ! ! R29 R(24,26) 1.1003 calculate D2E/DX2 analytically ! ! R30 R(24,27) 1.4557 calculate D2E/DX2 analytically ! ! R31 R(25,28) 2.7774 calculate D2E/DX2 analytically ! ! R32 R(25,29) 2.3851 calculate D2E/DX2 analytically ! ! R33 R(27,28) 2.1329 calculate D2E/DX2 analytically ! ! R34 R(27,29) 2.6136 calculate D2E/DX2 analytically ! ! R35 R(27,30) 2.692 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.1837 calculate D2E/DX2 analytically ! ! R37 R(28,30) 1.1842 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 122.6036 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.9006 calculate D2E/DX2 analytically ! ! A3 A(15,1,18) 115.0191 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.2859 calculate D2E/DX2 analytically ! ! A5 A(1,2,27) 123.8023 calculate D2E/DX2 analytically ! ! A6 A(3,2,27) 118.9098 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.5467 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 107.0569 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 113.374 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.8106 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.9614 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.8481 calculate D2E/DX2 analytically ! ! A13 A(3,5,28) 120.0309 calculate D2E/DX2 analytically ! ! A14 A(3,5,30) 129.0835 calculate D2E/DX2 analytically ! ! A15 A(3,6,7) 107.8746 calculate D2E/DX2 analytically ! ! A16 A(3,6,8) 109.0367 calculate D2E/DX2 analytically ! ! A17 A(3,6,9) 114.5734 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 106.4527 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 108.4081 calculate D2E/DX2 analytically ! ! A20 A(8,6,9) 110.1589 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 108.9836 calculate D2E/DX2 analytically ! ! A22 A(6,9,11) 108.5065 calculate D2E/DX2 analytically ! ! A23 A(6,9,12) 114.9448 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 106.4567 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 109.0664 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 108.5486 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 110.4901 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 108.845 calculate D2E/DX2 analytically ! ! A29 A(9,12,15) 113.4768 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8816 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 108.6198 calculate D2E/DX2 analytically ! ! A32 A(14,12,15) 108.2972 calculate D2E/DX2 analytically ! ! A33 A(1,15,12) 113.937 calculate D2E/DX2 analytically ! ! A34 A(1,15,16) 106.019 calculate D2E/DX2 analytically ! ! A35 A(1,15,17) 109.8712 calculate D2E/DX2 analytically ! ! A36 A(12,15,16) 109.9631 calculate D2E/DX2 analytically ! ! A37 A(12,15,17) 110.5004 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 106.1764 calculate D2E/DX2 analytically ! ! A39 A(1,18,19) 108.0013 calculate D2E/DX2 analytically ! ! A40 A(1,18,20) 108.9636 calculate D2E/DX2 analytically ! ! A41 A(1,18,21) 111.0297 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 107.5517 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.5283 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.6567 calculate D2E/DX2 analytically ! ! A45 A(18,21,22) 109.686 calculate D2E/DX2 analytically ! ! A46 A(18,21,23) 110.283 calculate D2E/DX2 analytically ! ! A47 A(18,21,24) 108.39 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.9194 calculate D2E/DX2 analytically ! ! A49 A(22,21,24) 111.3871 calculate D2E/DX2 analytically ! ! A50 A(23,21,24) 109.1761 calculate D2E/DX2 analytically ! ! A51 A(21,24,25) 111.3068 calculate D2E/DX2 analytically ! ! A52 A(21,24,26) 109.659 calculate D2E/DX2 analytically ! ! A53 A(21,24,27) 110.7032 calculate D2E/DX2 analytically ! ! A54 A(25,24,26) 107.0882 calculate D2E/DX2 analytically ! ! A55 A(25,24,27) 108.3955 calculate D2E/DX2 analytically ! ! A56 A(26,24,27) 109.6044 calculate D2E/DX2 analytically ! ! A57 A(24,25,28) 91.1697 calculate D2E/DX2 analytically ! ! A58 A(24,25,29) 110.817 calculate D2E/DX2 analytically ! ! A59 A(2,27,24) 117.1601 calculate D2E/DX2 analytically ! ! A60 A(2,27,28) 129.053 calculate D2E/DX2 analytically ! ! A61 A(2,27,29) 154.4605 calculate D2E/DX2 analytically ! ! A62 A(2,27,30) 104.4049 calculate D2E/DX2 analytically ! ! A63 A(24,27,28) 112.3632 calculate D2E/DX2 analytically ! ! A64 A(24,27,29) 88.3654 calculate D2E/DX2 analytically ! ! A65 A(24,27,30) 133.907 calculate D2E/DX2 analytically ! ! A66 A(29,27,30) 51.647 calculate D2E/DX2 analytically ! ! A67 A(5,28,25) 106.9149 calculate D2E/DX2 analytically ! ! A68 A(5,28,27) 59.0635 calculate D2E/DX2 analytically ! ! A69 A(5,28,29) 144.7836 calculate D2E/DX2 analytically ! ! A70 A(25,28,27) 47.8638 calculate D2E/DX2 analytically ! ! A71 A(25,28,30) 142.4643 calculate D2E/DX2 analytically ! ! A72 A(29,28,30) 155.0817 calculate D2E/DX2 analytically ! ! A73 A(25,29,27) 48.8441 calculate D2E/DX2 analytically ! ! A74 A(5,30,27) 58.7001 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 5.9051 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,27) -174.619 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -165.7768 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,27) 13.6991 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,12) -73.1741 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,16) 165.7561 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,17) 51.4277 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,12) 99.0362 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) -22.0336 calculate D2E/DX2 analytically ! ! D10 D(18,1,15,17) -136.362 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,19) 130.3707 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,20) -113.0817 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,21) 9.0413 calculate D2E/DX2 analytically ! ! D14 D(15,1,18,19) -41.9001 calculate D2E/DX2 analytically ! ! D15 D(15,1,18,20) 74.6476 calculate D2E/DX2 analytically ! ! D16 D(15,1,18,21) -163.2295 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -58.543 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,5) -174.0073 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,6) 64.6936 calculate D2E/DX2 analytically ! ! D20 D(27,2,3,4) 121.9545 calculate D2E/DX2 analytically ! ! D21 D(27,2,3,5) 6.4903 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,6) -114.8089 calculate D2E/DX2 analytically ! ! D23 D(1,2,27,24) 3.0817 calculate D2E/DX2 analytically ! ! D24 D(1,2,27,28) -162.139 calculate D2E/DX2 analytically ! ! D25 D(1,2,27,29) -174.8744 calculate D2E/DX2 analytically ! ! D26 D(1,2,27,30) -156.3917 calculate D2E/DX2 analytically ! ! D27 D(3,2,27,24) -177.4504 calculate D2E/DX2 analytically ! ! D28 D(3,2,27,28) 17.3288 calculate D2E/DX2 analytically ! ! D29 D(3,2,27,29) 4.5935 calculate D2E/DX2 analytically ! ! D30 D(3,2,27,30) 23.0762 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,28) -20.6506 calculate D2E/DX2 analytically ! ! D32 D(2,3,5,30) -49.2814 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,28) -137.9274 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,30) -166.5581 calculate D2E/DX2 analytically ! ! D35 D(6,3,5,28) 102.8499 calculate D2E/DX2 analytically ! ! D36 D(6,3,5,30) 74.2191 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,7) 155.9821 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,8) 40.7628 calculate D2E/DX2 analytically ! ! D39 D(2,3,6,9) -83.1997 calculate D2E/DX2 analytically ! ! D40 D(4,3,6,7) -81.0095 calculate D2E/DX2 analytically ! ! D41 D(4,3,6,8) 163.7712 calculate D2E/DX2 analytically ! ! D42 D(4,3,6,9) 39.8087 calculate D2E/DX2 analytically ! ! D43 D(5,3,6,7) 36.2637 calculate D2E/DX2 analytically ! ! D44 D(5,3,6,8) -78.9556 calculate D2E/DX2 analytically ! ! D45 D(5,3,6,9) 157.0819 calculate D2E/DX2 analytically ! ! D46 D(3,5,28,25) 24.2379 calculate D2E/DX2 analytically ! ! D47 D(3,5,28,27) 23.1042 calculate D2E/DX2 analytically ! ! D48 D(3,5,28,29) 83.3286 calculate D2E/DX2 analytically ! ! D49 D(3,5,30,27) 48.3248 calculate D2E/DX2 analytically ! ! D50 D(3,6,9,10) -177.1771 calculate D2E/DX2 analytically ! ! D51 D(3,6,9,11) -61.6417 calculate D2E/DX2 analytically ! ! D52 D(3,6,9,12) 60.071 calculate D2E/DX2 analytically ! ! D53 D(7,6,9,10) -56.6536 calculate D2E/DX2 analytically ! ! D54 D(7,6,9,11) 58.8818 calculate D2E/DX2 analytically ! ! D55 D(7,6,9,12) -179.4055 calculate D2E/DX2 analytically ! ! D56 D(8,6,9,10) 59.4603 calculate D2E/DX2 analytically ! ! D57 D(8,6,9,11) 174.9958 calculate D2E/DX2 analytically ! ! D58 D(8,6,9,12) -63.2916 calculate D2E/DX2 analytically ! ! D59 D(6,9,12,13) 65.657 calculate D2E/DX2 analytically ! ! D60 D(6,9,12,14) -177.2711 calculate D2E/DX2 analytically ! ! D61 D(6,9,12,15) -56.6135 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) -57.0505 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) 60.0214 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,15) -179.321 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) -172.6532 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -55.5813 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,15) 65.0763 calculate D2E/DX2 analytically ! ! D68 D(9,12,15,1) 79.6719 calculate D2E/DX2 analytically ! ! D69 D(9,12,15,16) -161.4811 calculate D2E/DX2 analytically ! ! D70 D(9,12,15,17) -44.5925 calculate D2E/DX2 analytically ! ! D71 D(13,12,15,1) -43.6301 calculate D2E/DX2 analytically ! ! D72 D(13,12,15,16) 75.2169 calculate D2E/DX2 analytically ! ! D73 D(13,12,15,17) -167.8945 calculate D2E/DX2 analytically ! ! D74 D(14,12,15,1) -159.3619 calculate D2E/DX2 analytically ! ! D75 D(14,12,15,16) -40.515 calculate D2E/DX2 analytically ! ! D76 D(14,12,15,17) 76.3737 calculate D2E/DX2 analytically ! ! D77 D(1,18,21,22) -165.0357 calculate D2E/DX2 analytically ! ! D78 D(1,18,21,23) 76.2395 calculate D2E/DX2 analytically ! ! D79 D(1,18,21,24) -43.2263 calculate D2E/DX2 analytically ! ! D80 D(19,18,21,22) 75.1296 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,23) -43.5953 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,24) -163.0611 calculate D2E/DX2 analytically ! ! D83 D(20,18,21,22) -43.903 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,23) -162.6279 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,24) 77.9063 calculate D2E/DX2 analytically ! ! D86 D(18,21,24,25) -179.8477 calculate D2E/DX2 analytically ! ! D87 D(18,21,24,26) -61.5368 calculate D2E/DX2 analytically ! ! D88 D(18,21,24,27) 59.5209 calculate D2E/DX2 analytically ! ! D89 D(22,21,24,25) -59.0871 calculate D2E/DX2 analytically ! ! D90 D(22,21,24,26) 59.2238 calculate D2E/DX2 analytically ! ! D91 D(22,21,24,27) -179.7184 calculate D2E/DX2 analytically ! ! D92 D(23,21,24,25) 59.9938 calculate D2E/DX2 analytically ! ! D93 D(23,21,24,26) 178.3047 calculate D2E/DX2 analytically ! ! D94 D(23,21,24,27) -60.6376 calculate D2E/DX2 analytically ! ! D95 D(21,24,25,28) -125.6195 calculate D2E/DX2 analytically ! ! D96 D(21,24,25,29) -141.5573 calculate D2E/DX2 analytically ! ! D97 D(26,24,25,28) 114.534 calculate D2E/DX2 analytically ! ! D98 D(26,24,25,29) 98.5961 calculate D2E/DX2 analytically ! ! D99 D(27,24,25,28) -3.6406 calculate D2E/DX2 analytically ! ! D100 D(27,24,25,29) -19.5784 calculate D2E/DX2 analytically ! ! D101 D(21,24,27,2) -40.1547 calculate D2E/DX2 analytically ! ! D102 D(21,24,27,28) 127.4762 calculate D2E/DX2 analytically ! ! D103 D(21,24,27,29) 138.9639 calculate D2E/DX2 analytically ! ! D104 D(21,24,27,30) 111.7209 calculate D2E/DX2 analytically ! ! D105 D(25,24,27,2) -162.5022 calculate D2E/DX2 analytically ! ! D106 D(25,24,27,28) 5.1287 calculate D2E/DX2 analytically ! ! D107 D(25,24,27,29) 16.6164 calculate D2E/DX2 analytically ! ! D108 D(25,24,27,30) -10.6266 calculate D2E/DX2 analytically ! ! D109 D(26,24,27,2) 80.9354 calculate D2E/DX2 analytically ! ! D110 D(26,24,27,28) -111.4337 calculate D2E/DX2 analytically ! ! D111 D(26,24,27,29) -99.946 calculate D2E/DX2 analytically ! ! D112 D(26,24,27,30) -127.189 calculate D2E/DX2 analytically ! ! D113 D(24,25,28,5) 1.8676 calculate D2E/DX2 analytically ! ! D114 D(24,25,28,27) 3.1789 calculate D2E/DX2 analytically ! ! D115 D(24,25,28,30) 55.6013 calculate D2E/DX2 analytically ! ! D116 D(24,25,29,27) 13.6044 calculate D2E/DX2 analytically ! ! D117 D(2,27,28,5) -18.2474 calculate D2E/DX2 analytically ! ! D118 D(2,27,28,25) 163.2153 calculate D2E/DX2 analytically ! ! D119 D(24,27,28,5) 175.9596 calculate D2E/DX2 analytically ! ! D120 D(24,27,28,25) -2.5777 calculate D2E/DX2 analytically ! ! D121 D(2,27,29,25) 168.6834 calculate D2E/DX2 analytically ! ! D122 D(24,27,29,25) -9.4974 calculate D2E/DX2 analytically ! ! D123 D(30,27,29,25) 145.6327 calculate D2E/DX2 analytically ! ! D124 D(2,27,30,5) -28.5422 calculate D2E/DX2 analytically ! ! D125 D(24,27,30,5) 177.1174 calculate D2E/DX2 analytically ! ! D126 D(29,27,30,5) 141.4206 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 0.970588 0.994788 -0.385834 2 6 0 0.009317 0.037671 -0.470051 3 6 0 0.463420 -1.377961 -0.727966 4 1 0 1.025428 -1.417460 -1.669740 5 1 0 -0.431878 -1.979322 -0.870392 6 6 0 1.311477 -1.965441 0.415382 7 1 0 1.230017 -3.057252 0.367857 8 1 0 0.875673 -1.662637 1.376589 9 6 0 2.794400 -1.588749 0.366447 10 1 0 3.317962 -2.093393 1.187436 11 1 0 3.224020 -1.982806 -0.565869 12 6 0 3.081627 -0.087364 0.438359 13 1 0 2.782103 0.315006 1.415444 14 1 0 4.162830 0.071235 0.346520 15 6 0 2.382186 0.720896 -0.658600 16 1 0 2.863264 1.696624 -0.767589 17 1 0 2.483893 0.220482 -1.627866 18 6 0 0.691299 2.327446 0.156793 19 1 0 1.460473 2.557372 0.902908 20 1 0 0.780766 3.066856 -0.649548 21 6 0 -0.690892 2.382165 0.782748 22 1 0 -0.984206 3.424468 0.937716 23 1 0 -0.685708 1.884424 1.759517 24 6 0 -1.665798 1.661963 -0.140884 25 1 0 -2.679748 1.675249 0.264332 26 1 0 -1.699964 2.173526 -1.114453 27 7 0 -1.265400 0.275495 -0.331464 28 6 0 -2.850207 -1.090913 0.081290 29 8 0 -3.783555 -0.399028 -0.145379 30 8 0 -2.310209 -2.089415 0.418660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.359120 0.000000 3 C 2.450350 1.508888 0.000000 4 H 2.733197 2.142228 1.097430 0.000000 5 H 3.323709 2.103137 1.087878 1.754533 0.000000 6 C 3.085629 2.547953 1.539993 2.174819 2.166263 7 H 4.129696 3.430852 2.146746 2.623466 2.336042 8 H 3.190149 2.655503 2.163364 3.059846 2.618951 9 C 3.250674 3.331915 2.583726 2.702713 3.477239 10 H 4.185954 4.270342 3.511270 3.725057 4.278898 11 H 3.738507 3.798133 2.830729 2.524273 3.668561 12 C 2.511341 3.206233 3.143400 3.231283 4.199649 13 H 2.643537 3.364572 3.582825 3.950405 4.562747 14 H 3.402895 4.233152 4.115862 4.015571 5.176582 15 C 1.463567 2.476460 2.844587 2.726860 3.905764 16 H 2.054394 3.314463 3.900500 3.726800 4.937724 17 H 2.105300 2.738153 2.728947 2.193565 3.730232 18 C 1.465750 2.470041 3.816382 4.179975 4.567810 19 H 2.083869 3.215550 4.375009 4.754689 5.225627 20 H 2.097389 3.131025 4.456821 4.605404 5.194535 21 C 2.459861 2.748901 4.213460 4.837107 4.671460 22 H 3.387676 3.799907 5.285210 5.855060 5.724969 23 H 2.852595 2.977336 4.260424 5.058678 4.680746 24 C 2.730505 2.356414 3.757575 4.366113 3.913272 25 H 3.769707 3.232963 4.492910 5.199405 4.438063 26 H 3.008680 2.810476 4.176441 4.542168 4.348995 27 N 2.349464 1.304098 2.424860 3.147216 2.463615 28 C 4.377994 3.123228 3.423070 4.265358 2.746503 29 O 4.960083 3.831709 4.397102 5.146571 3.775806 30 O 4.574183 3.270245 3.084466 3.992419 2.280768 6 7 8 9 10 6 C 0.000000 7 H 1.095877 0.000000 8 H 1.097969 1.757286 0.000000 9 C 1.530801 2.145646 2.169645 0.000000 10 H 2.153700 2.441362 2.487188 1.096725 0.000000 11 H 2.149645 2.449964 3.064373 1.099576 1.759299 12 C 2.580917 3.500523 2.868448 1.530303 2.154326 13 H 2.891937 3.857270 2.747190 2.173667 2.477805 14 H 3.504712 4.288272 3.856521 2.151405 2.471145 15 C 3.084843 4.081116 3.477471 2.560293 3.493386 16 H 4.149480 5.153259 4.453387 3.476270 4.288718 17 H 3.213671 4.037159 3.893489 2.710537 3.738397 18 C 4.345155 5.415694 4.176441 4.450121 5.244560 19 H 4.551452 5.644767 4.286588 4.388333 5.016058 20 H 5.171049 6.224279 5.146100 5.173164 6.036559 21 C 4.800637 5.783536 4.378036 5.299880 6.022068 22 H 5.881676 6.873153 5.434188 6.303694 7.001272 23 H 4.540584 5.479679 3.894378 5.110257 5.672713 24 C 4.725638 5.560176 4.451378 5.542372 6.380047 25 H 5.404379 6.139507 5.001961 6.374198 7.143340 26 H 5.342305 6.176008 5.249319 6.045419 6.977455 27 N 3.495692 4.221772 3.355293 4.521555 5.378280 28 C 4.265680 4.538374 3.985831 5.673688 6.346245 29 O 5.359799 5.697848 5.061768 6.704244 7.421510 30 O 3.623809 3.670490 3.354044 5.129369 5.680435 11 12 13 14 15 11 H 0.000000 12 C 2.149755 0.000000 13 H 3.066077 1.098322 0.000000 14 H 2.435755 1.096625 1.763073 0.000000 15 C 2.833246 1.531607 2.150892 2.145464 0.000000 16 H 3.702572 2.164396 2.584780 2.360508 1.093326 17 H 2.555406 2.172864 3.059346 2.596016 1.095552 18 C 5.051256 3.409437 3.163160 4.144636 2.470824 19 H 5.087299 3.136650 2.652848 3.713916 2.580796 20 H 5.610310 4.052976 3.980229 4.626473 2.840451 21 C 6.016500 4.522066 4.090861 5.393450 3.779036 22 H 7.014880 5.395676 4.907348 6.171358 4.603274 23 H 5.970666 4.452664 3.821933 5.365867 4.075912 24 C 6.113532 5.092516 4.901048 6.061425 4.188056 25 H 6.994645 6.027481 5.745183 7.028547 5.233141 26 H 6.466966 5.512392 5.472056 6.397376 4.356821 27 N 5.030880 4.429553 4.408574 5.474218 3.689212 28 C 6.173371 6.026712 5.956466 7.113622 5.586414 29 O 7.196615 6.897000 6.786300 7.975471 6.287606 30 O 5.622130 5.751564 5.718956 6.824503 5.574667 16 17 18 19 20 16 H 0.000000 17 H 1.750141 0.000000 18 C 2.443328 3.292067 0.000000 19 H 2.345052 3.593502 1.095985 0.000000 20 H 2.495650 3.458265 1.097687 1.769660 0.000000 21 C 3.937707 4.534666 1.518310 2.161830 2.164729 22 H 4.549345 5.373589 2.149562 2.594133 2.400504 23 H 4.360818 4.928431 2.158967 2.406809 3.058151 24 C 4.572348 4.637771 2.467263 3.415382 2.866730 25 H 5.638288 5.688580 3.435241 4.281045 3.840169 26 H 4.601174 4.645712 2.712544 3.769011 2.677348 27 N 4.388129 3.967478 2.877076 3.763113 3.475582 28 C 6.413635 5.752703 4.922717 5.706750 5.568225 29 O 6.997078 6.470121 5.248741 6.110568 5.753222 30 O 6.519670 5.701518 5.346614 6.003762 6.105925 21 22 23 24 25 21 C 0.000000 22 H 1.093821 0.000000 23 H 1.096289 1.770930 0.000000 24 C 1.523887 2.175862 2.149789 0.000000 25 H 2.173484 2.527465 2.501105 1.092003 0.000000 26 H 2.158965 2.507701 3.061372 1.100319 1.763322 27 N 2.451447 3.406747 2.701277 1.455656 2.077177 28 C 4.149332 4.960252 4.044024 3.005081 2.777447 29 O 4.261575 4.860923 4.294117 2.955097 2.385137 30 O 4.769673 5.694788 4.497587 3.847231 3.785904 26 27 28 29 30 26 H 0.000000 27 N 2.098676 0.000000 28 C 3.661889 2.132850 0.000000 29 O 3.449420 2.613563 1.183732 0.000000 30 O 4.571160 2.692046 1.184239 2.312205 0.000000 Stoichiometry C10H16N2O2 Framework group C1[X(C10H16N2O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.969567 0.995289 -0.384754 2 6 0 0.006652 0.039841 -0.469145 3 6 0 0.457724 -1.375203 -0.735462 4 1 0 1.015588 -1.411162 -1.679838 5 1 0 -0.438992 -1.974722 -0.876730 6 6 0 1.309941 -1.969006 0.401508 7 1 0 1.226806 -3.060481 0.349375 8 1 0 0.878719 -1.670002 1.365967 9 6 0 2.793144 -1.594063 0.347845 10 1 0 3.319583 -2.103133 1.164249 11 1 0 3.218185 -1.984442 -0.588110 12 6 0 3.082702 -0.093404 0.425333 13 1 0 2.787961 0.304912 1.405529 14 1 0 4.163709 0.064177 0.329520 15 6 0 2.379599 0.720768 -0.664892 16 1 0 2.861513 1.696343 -0.771533 17 1 0 2.476427 0.224636 -1.636855 18 6 0 0.694429 2.325833 0.165133 19 1 0 1.467142 2.551339 0.908937 20 1 0 0.781393 3.068786 -0.638220 21 6 0 -0.684958 2.379537 0.797329 22 1 0 -0.976193 3.421512 0.958306 23 1 0 -0.676207 1.877348 1.771793 24 6 0 -1.664831 1.664840 -0.125325 25 1 0 -2.676994 1.677627 0.284348 26 1 0 -1.702530 2.180874 -1.096401 27 7 0 -1.267130 0.278723 -0.323943 28 6 0 -2.851971 -1.087445 0.089476 29 8 0 -3.785361 -0.393298 -0.129989 30 8 0 -2.311860 -2.088187 0.419955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198550 0.5469933 0.3854696 Standard basis: 6-31+G(d) (6D, 7F) There are 298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 298 basis functions, 512 primitive gaussians, 298 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 954.7990811239 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 954.7742280816 Hartrees. ------------------------------------------------------------------------------ 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= 30. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T NBF= 298 NBsUse= 298 1.00D-06 NBFU= 298 Initial guess read from the checkpoint file: DBUCO2AdductTS.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01364 SCF Done: E(RwB97XD) = -650.512110097 A.U. after 1 cycles Convg = 0.2997D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 298 NOA= 53 NOB= 53 NVA= 245 NVB= 245 **** Warning!!: The largest alpha MO coefficient is 0.73852616D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5. 90 vectors produced by pass 0 Test12= 1.40D-14 1.08D-09 XBig12= 6.25D+01 2.60D+00. AX will form 90 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 1 Test12= 1.40D-14 1.08D-09 XBig12= 6.42D+00 3.82D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 2 Test12= 1.40D-14 1.08D-09 XBig12= 2.53D-01 5.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 3 Test12= 1.40D-14 1.08D-09 XBig12= 3.34D-03 6.31D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 4 Test12= 1.40D-14 1.08D-09 XBig12= 2.70D-05 5.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 5 Test12= 1.40D-14 1.08D-09 XBig12= 1.77D-07 3.97D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 6 Test12= 1.40D-14 1.08D-09 XBig12= 1.06D-09 2.00D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.40D-14 1.08D-09 XBig12= 5.83D-12 1.70D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 8 Test12= 1.40D-14 1.08D-09 XBig12= 8.04D-14 3.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 9 Test12= 1.40D-14 1.08D-09 XBig12= 1.28D-15 3.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 10 Test12= 1.40D-14 1.08D-09 XBig12= 1.10D-16 1.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 653 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 173.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31203 -19.31118 -14.48906 -14.44244 -10.47636 Alpha occ. eigenvalues -- -10.38353 -10.33606 -10.33549 -10.31882 -10.30161 Alpha occ. eigenvalues -- -10.30041 -10.29887 -10.29766 -10.29484 -1.22397 Alpha occ. eigenvalues -- -1.16807 -1.08921 -0.99464 -0.92078 -0.88751 Alpha occ. eigenvalues -- -0.86051 -0.79217 -0.77223 -0.75726 -0.69455 Alpha occ. eigenvalues -- -0.67053 -0.63330 -0.61830 -0.60354 -0.59426 Alpha occ. eigenvalues -- -0.57672 -0.57397 -0.56799 -0.55520 -0.54409 Alpha occ. eigenvalues -- -0.53207 -0.52038 -0.51167 -0.50068 -0.49079 Alpha occ. eigenvalues -- -0.47697 -0.46606 -0.45449 -0.44633 -0.42257 Alpha occ. eigenvalues -- -0.41946 -0.41518 -0.41138 -0.40881 -0.39808 Alpha occ. eigenvalues -- -0.38406 -0.34592 -0.30141 Alpha virt. eigenvalues -- 0.06000 0.06903 0.07015 0.07632 0.08194 Alpha virt. eigenvalues -- 0.08929 0.09533 0.10199 0.10319 0.10446 Alpha virt. eigenvalues -- 0.11312 0.12271 0.12776 0.13156 0.13363 Alpha virt. eigenvalues -- 0.13574 0.14077 0.14235 0.14723 0.15814 Alpha virt. eigenvalues -- 0.16573 0.16899 0.17257 0.17974 0.18201 Alpha virt. eigenvalues -- 0.18552 0.19248 0.19667 0.20356 0.21020 Alpha virt. eigenvalues -- 0.21143 0.21815 0.22200 0.22909 0.23854 Alpha virt. eigenvalues -- 0.24016 0.24496 0.24668 0.25431 0.25646 Alpha virt. eigenvalues -- 0.25878 0.26973 0.27070 0.27808 0.28220 Alpha virt. eigenvalues -- 0.29204 0.29482 0.29622 0.30043 0.30696 Alpha virt. eigenvalues -- 0.31296 0.31651 0.32212 0.32428 0.32938 Alpha virt. eigenvalues -- 0.33118 0.33796 0.34569 0.34988 0.36142 Alpha virt. eigenvalues -- 0.36503 0.36585 0.36967 0.37127 0.37774 Alpha virt. eigenvalues -- 0.38439 0.38941 0.39578 0.40118 0.41181 Alpha virt. eigenvalues -- 0.42273 0.42543 0.43204 0.43918 0.44682 Alpha virt. eigenvalues -- 0.45159 0.45884 0.47066 0.48351 0.48413 Alpha virt. eigenvalues -- 0.49567 0.50315 0.51419 0.52208 0.52918 Alpha virt. eigenvalues -- 0.54432 0.57639 0.60460 0.69983 0.70531 Alpha virt. eigenvalues -- 0.72527 0.74487 0.75443 0.76083 0.77213 Alpha virt. eigenvalues -- 0.77716 0.79232 0.80843 0.81700 0.82670 Alpha virt. eigenvalues -- 0.84173 0.84499 0.86510 0.87198 0.87459 Alpha virt. eigenvalues -- 0.89902 0.91349 0.91998 0.92585 0.93689 Alpha virt. eigenvalues -- 0.94647 0.96073 0.97787 0.99312 1.02886 Alpha virt. eigenvalues -- 1.03553 1.05034 1.06208 1.08532 1.09250 Alpha virt. eigenvalues -- 1.09527 1.10360 1.11685 1.12882 1.13244 Alpha virt. eigenvalues -- 1.13960 1.16070 1.18104 1.18879 1.20108 Alpha virt. eigenvalues -- 1.21441 1.21806 1.22883 1.24225 1.24687 Alpha virt. eigenvalues -- 1.25627 1.26157 1.28185 1.28551 1.29466 Alpha virt. eigenvalues -- 1.30531 1.31884 1.33063 1.34484 1.37313 Alpha virt. eigenvalues -- 1.39146 1.42674 1.43584 1.44504 1.45411 Alpha virt. eigenvalues -- 1.46634 1.48770 1.50410 1.52547 1.53477 Alpha virt. eigenvalues -- 1.54734 1.58133 1.62182 1.63919 1.65389 Alpha virt. eigenvalues -- 1.67700 1.68973 1.71359 1.73694 1.75270 Alpha virt. eigenvalues -- 1.76836 1.80272 1.83483 1.86072 1.88244 Alpha virt. eigenvalues -- 1.88933 1.90384 1.92172 1.94167 1.95946 Alpha virt. eigenvalues -- 1.97220 1.98687 2.00381 2.01103 2.03125 Alpha virt. eigenvalues -- 2.04186 2.05288 2.06231 2.07391 2.09339 Alpha virt. eigenvalues -- 2.10286 2.12863 2.14085 2.16038 2.17053 Alpha virt. eigenvalues -- 2.18356 2.20681 2.22343 2.23589 2.26549 Alpha virt. eigenvalues -- 2.32205 2.34693 2.35227 2.36293 2.40298 Alpha virt. eigenvalues -- 2.41220 2.42834 2.45779 2.46483 2.47188 Alpha virt. eigenvalues -- 2.48575 2.49869 2.52050 2.54514 2.55775 Alpha virt. eigenvalues -- 2.58688 2.59899 2.62330 2.68735 2.74955 Alpha virt. eigenvalues -- 2.76363 2.79023 2.80059 2.84066 2.85680 Alpha virt. eigenvalues -- 2.87924 2.90072 2.93700 2.99806 3.00063 Alpha virt. eigenvalues -- 3.01685 3.05238 3.16607 3.29270 3.32804 Alpha virt. eigenvalues -- 3.40030 4.26206 4.28373 4.34620 4.42308 Alpha virt. eigenvalues -- 4.42900 4.45754 4.55158 4.59633 4.64355 Alpha virt. eigenvalues -- 4.65309 4.72986 4.74629 4.81043 4.85240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.157482 0.331557 -0.242525 0.015351 0.012211 0.117348 2 C 0.331557 6.089057 -0.654664 -0.051164 -0.128063 -0.355371 3 C -0.242525 -0.654664 7.738128 0.369329 0.417140 -0.228943 4 H 0.015351 -0.051164 0.369329 0.489070 -0.025214 -0.041401 5 H 0.012211 -0.128063 0.417140 -0.025214 0.463884 0.006957 6 C 0.117348 -0.355371 -0.228943 -0.041401 0.006957 6.360180 7 H 0.000044 0.034602 -0.077677 -0.000655 -0.005549 0.356665 8 H 0.000480 0.045029 -0.133595 0.003954 -0.000423 0.433651 9 C -0.027281 0.075129 -0.138117 0.011167 0.009557 -0.064196 10 H 0.001130 -0.003646 0.038257 0.000005 -0.000102 -0.076085 11 H -0.001627 0.012620 -0.014418 0.003303 0.000023 -0.074681 12 C -0.040804 0.012081 -0.006527 -0.010272 -0.002204 -0.249139 13 H 0.011180 0.017636 -0.007427 0.000108 -0.000001 -0.009391 14 H 0.008494 -0.010492 0.000601 -0.000034 0.000004 0.041001 15 C 0.045609 0.005584 -0.081792 -0.014438 0.008038 -0.010360 16 H -0.078485 0.010484 -0.015547 0.000119 -0.000003 0.001031 17 H -0.029348 -0.014725 -0.000192 0.002334 0.000126 0.000009 18 C 0.116115 -0.043282 -0.059600 0.006093 -0.007618 -0.032637 19 H -0.061969 -0.010184 -0.010494 -0.000005 0.000002 0.002832 20 H -0.024818 -0.015058 -0.006610 0.000016 0.000004 0.001288 21 C -0.073743 -0.109811 0.064746 0.000068 0.004225 0.053182 22 H 0.004914 0.017355 0.002862 0.000000 0.000000 -0.000663 23 H 0.014655 -0.006826 -0.006718 0.000002 0.000002 0.000291 24 C -0.041822 -0.113711 -0.077478 -0.000440 -0.002835 0.006105 25 H -0.003052 0.003100 0.002614 0.000001 -0.000015 -0.000016 26 H 0.026916 -0.026177 -0.021873 0.000049 -0.000005 -0.000560 27 N -0.095306 0.660937 -0.266874 0.004020 0.003873 0.030546 28 C 0.000671 0.008881 -0.026011 0.000163 -0.000572 0.010053 29 O -0.000347 -0.014681 0.011861 -0.000028 -0.000294 -0.002932 30 O -0.005682 -0.086361 0.000684 0.000854 -0.000209 0.018505 7 8 9 10 11 12 1 N 0.000044 0.000480 -0.027281 0.001130 -0.001627 -0.040804 2 C 0.034602 0.045029 0.075129 -0.003646 0.012620 0.012081 3 C -0.077677 -0.133595 -0.138117 0.038257 -0.014418 -0.006527 4 H -0.000655 0.003954 0.011167 0.000005 0.003303 -0.010272 5 H -0.005549 -0.000423 0.009557 -0.000102 0.000023 -0.002204 6 C 0.356665 0.433651 -0.064196 -0.076085 -0.074681 -0.249139 7 H 0.499344 -0.027696 -0.019310 -0.002806 -0.003474 0.024981 8 H -0.027696 0.496210 -0.039250 -0.003069 0.004271 -0.014545 9 C -0.019310 -0.039250 5.988706 0.396328 0.456901 0.130199 10 H -0.002806 -0.003069 0.396328 0.505959 -0.029067 -0.058444 11 H -0.003474 0.004271 0.456901 -0.029067 0.507907 -0.069760 12 C 0.024981 -0.014545 0.130199 -0.058444 -0.069760 6.044210 13 H -0.000034 0.002534 -0.044262 -0.003417 0.004159 0.431424 14 H -0.000112 -0.000062 -0.057918 -0.002381 -0.003798 0.379126 15 C -0.000704 -0.003932 -0.088420 0.020596 -0.015158 -0.127153 16 H 0.000003 -0.000008 0.012289 -0.000114 -0.000047 -0.050224 17 H -0.000008 0.000125 0.004801 -0.000033 0.003348 -0.077124 18 C 0.000271 0.000085 0.016244 0.000567 -0.001322 -0.035089 19 H -0.000001 0.000008 -0.001835 0.000003 0.000000 0.002699 20 H 0.000000 0.000000 -0.000296 0.000000 0.000000 0.000931 21 C -0.000244 0.001022 -0.005037 -0.000582 0.000633 -0.007803 22 H 0.000000 0.000000 0.000005 0.000000 0.000000 0.000785 23 H 0.000000 0.000008 0.000095 0.000000 0.000000 0.002283 24 C 0.000352 0.001741 -0.004715 -0.000053 -0.000245 0.001719 25 H 0.000000 0.000002 0.000110 0.000000 0.000000 -0.000239 26 H 0.000000 0.000001 0.000136 0.000000 0.000000 0.000346 27 N -0.000458 0.005126 0.009719 -0.000129 0.000291 -0.003987 28 C -0.001117 0.000522 -0.006792 -0.000066 0.000047 0.000627 29 O -0.000005 0.000002 -0.000377 0.000000 0.000000 -0.000342 30 O 0.000246 0.000124 0.006110 -0.000005 0.000009 0.000614 13 14 15 16 17 18 1 N 0.011180 0.008494 0.045609 -0.078485 -0.029348 0.116115 2 C 0.017636 -0.010492 0.005584 0.010484 -0.014725 -0.043282 3 C -0.007427 0.000601 -0.081792 -0.015547 -0.000192 -0.059600 4 H 0.000108 -0.000034 -0.014438 0.000119 0.002334 0.006093 5 H -0.000001 0.000004 0.008038 -0.000003 0.000126 -0.007618 6 C -0.009391 0.041001 -0.010360 0.001031 0.000009 -0.032637 7 H -0.000034 -0.000112 -0.000704 0.000003 -0.000008 0.000271 8 H 0.002534 -0.000062 -0.003932 -0.000008 0.000125 0.000085 9 C -0.044262 -0.057918 -0.088420 0.012289 0.004801 0.016244 10 H -0.003417 -0.002381 0.020596 -0.000114 -0.000033 0.000567 11 H 0.004159 -0.003798 -0.015158 -0.000047 0.003348 -0.001322 12 C 0.431424 0.379126 -0.127153 -0.050224 -0.077124 -0.035089 13 H 0.491633 -0.026751 -0.090052 -0.001645 0.003712 -0.009902 14 H -0.026751 0.499674 -0.050115 -0.003045 0.000213 0.003823 15 C -0.090052 -0.050115 6.026080 0.435496 0.410540 -0.087006 16 H -0.001645 -0.003045 0.435496 0.479175 -0.025539 -0.004525 17 H 0.003712 0.000213 0.410540 -0.025539 0.485133 -0.000970 18 C -0.009902 0.003823 -0.087006 -0.004525 -0.000970 5.904167 19 H 0.001079 -0.000176 -0.004216 -0.002995 0.000005 0.428109 20 H -0.000031 0.000020 -0.005386 0.001248 0.000393 0.377067 21 C 0.004090 0.000684 -0.007686 0.006935 0.001730 -0.096850 22 H 0.000002 0.000000 -0.001607 -0.000018 0.000002 -0.041186 23 H -0.000027 0.000000 -0.002357 0.000004 0.000000 -0.071556 24 C 0.000160 -0.000319 0.002809 -0.000843 0.000676 -0.070140 25 H 0.000000 0.000000 0.000093 0.000000 0.000000 0.016196 26 H 0.000000 0.000000 0.003435 0.000001 -0.000009 0.017711 27 N 0.000665 -0.000092 0.008709 -0.000359 0.001806 0.003486 28 C 0.000106 0.000017 -0.001942 -0.000011 0.000194 -0.007842 29 O 0.000000 0.000000 0.000276 -0.000001 0.000001 -0.005042 30 O 0.000009 0.000000 -0.002593 -0.000001 -0.000001 -0.000087 19 20 21 22 23 24 1 N -0.061969 -0.024818 -0.073743 0.004914 0.014655 -0.041822 2 C -0.010184 -0.015058 -0.109811 0.017355 -0.006826 -0.113711 3 C -0.010494 -0.006610 0.064746 0.002862 -0.006718 -0.077478 4 H -0.000005 0.000016 0.000068 0.000000 0.000002 -0.000440 5 H 0.000002 0.000004 0.004225 0.000000 0.000002 -0.002835 6 C 0.002832 0.001288 0.053182 -0.000663 0.000291 0.006105 7 H -0.000001 0.000000 -0.000244 0.000000 0.000000 0.000352 8 H 0.000008 0.000000 0.001022 0.000000 0.000008 0.001741 9 C -0.001835 -0.000296 -0.005037 0.000005 0.000095 -0.004715 10 H 0.000003 0.000000 -0.000582 0.000000 0.000000 -0.000053 11 H 0.000000 0.000000 0.000633 0.000000 0.000000 -0.000245 12 C 0.002699 0.000931 -0.007803 0.000785 0.002283 0.001719 13 H 0.001079 -0.000031 0.004090 0.000002 -0.000027 0.000160 14 H -0.000176 0.000020 0.000684 0.000000 0.000000 -0.000319 15 C -0.004216 -0.005386 -0.007686 -0.001607 -0.002357 0.002809 16 H -0.002995 0.001248 0.006935 -0.000018 0.000004 -0.000843 17 H 0.000005 0.000393 0.001730 0.000002 0.000000 0.000676 18 C 0.428109 0.377067 -0.096850 -0.041186 -0.071556 -0.070140 19 H 0.495617 -0.038826 -0.064931 -0.000065 -0.004866 0.031837 20 H -0.038826 0.487336 -0.003315 -0.004366 0.003305 -0.018471 21 C -0.064931 -0.003315 6.205160 0.364627 0.450940 -0.068878 22 H -0.000065 -0.004366 0.364627 0.479202 -0.024717 -0.036234 23 H -0.004866 0.003305 0.450940 -0.024717 0.474691 -0.079669 24 C 0.031837 -0.018471 -0.068878 -0.036234 -0.079669 5.965850 25 H -0.000131 -0.000012 -0.047643 -0.001375 -0.003629 0.417190 26 H 0.000132 0.000127 -0.081873 -0.001419 0.003686 0.422253 27 N 0.002796 0.005755 -0.094772 0.008555 0.009277 0.106979 28 C -0.000121 0.000427 0.006053 0.000092 0.002440 -0.038141 29 O -0.000004 -0.000001 0.001941 0.000158 -0.000028 -0.015430 30 O -0.000008 0.000000 -0.001234 0.000016 -0.000251 0.016886 25 26 27 28 29 30 1 N -0.003052 0.026916 -0.095306 0.000671 -0.000347 -0.005682 2 C 0.003100 -0.026177 0.660937 0.008881 -0.014681 -0.086361 3 C 0.002614 -0.021873 -0.266874 -0.026011 0.011861 0.000684 4 H 0.000001 0.000049 0.004020 0.000163 -0.000028 0.000854 5 H -0.000015 -0.000005 0.003873 -0.000572 -0.000294 -0.000209 6 C -0.000016 -0.000560 0.030546 0.010053 -0.002932 0.018505 7 H 0.000000 0.000000 -0.000458 -0.001117 -0.000005 0.000246 8 H 0.000002 0.000001 0.005126 0.000522 0.000002 0.000124 9 C 0.000110 0.000136 0.009719 -0.006792 -0.000377 0.006110 10 H 0.000000 0.000000 -0.000129 -0.000066 0.000000 -0.000005 11 H 0.000000 0.000000 0.000291 0.000047 0.000000 0.000009 12 C -0.000239 0.000346 -0.003987 0.000627 -0.000342 0.000614 13 H 0.000000 0.000000 0.000665 0.000106 0.000000 0.000009 14 H 0.000000 0.000000 -0.000092 0.000017 0.000000 0.000000 15 C 0.000093 0.003435 0.008709 -0.001942 0.000276 -0.002593 16 H 0.000000 0.000001 -0.000359 -0.000011 -0.000001 -0.000001 17 H 0.000000 -0.000009 0.001806 0.000194 0.000001 -0.000001 18 C 0.016196 0.017711 0.003486 -0.007842 -0.005042 -0.000087 19 H -0.000131 0.000132 0.002796 -0.000121 -0.000004 -0.000008 20 H -0.000012 0.000127 0.005755 0.000427 -0.000001 0.000000 21 C -0.047643 -0.081873 -0.094772 0.006053 0.001941 -0.001234 22 H -0.001375 -0.001419 0.008555 0.000092 0.000158 0.000016 23 H -0.003629 0.003686 0.009277 0.002440 -0.000028 -0.000251 24 C 0.417190 0.422253 0.106979 -0.038141 -0.015430 0.016886 25 H 0.493044 -0.032389 -0.071656 -0.005977 0.005637 0.001759 26 H -0.032389 0.511808 -0.040528 0.000604 -0.001016 -0.000536 27 N -0.071656 -0.040528 7.125685 0.046129 -0.039339 -0.047761 28 C -0.005977 0.000604 0.046129 4.381574 0.442513 0.423674 29 O 0.005637 -0.001016 -0.039339 0.442513 8.189317 -0.125562 30 O 0.001759 -0.000536 -0.047761 0.423674 -0.125562 8.254249 Mulliken atomic charges: 1 1 N -0.137345 2 C 0.320162 3 C -0.569141 4 H 0.237644 5 H 0.247061 6 C -0.293269 7 H 0.223340 8 H 0.227685 9 C -0.619691 10 H 0.217154 11 H 0.220086 12 C -0.278368 13 H 0.224445 14 H 0.221638 15 C -0.372348 16 H 0.236625 17 H 0.232799 18 C -0.315279 19 H 0.235709 20 H 0.239274 21 C -0.501634 22 H 0.233077 23 H 0.238965 24 C -0.405129 25 H 0.226386 26 H 0.219177 27 N -0.373094 28 C 0.763805 29 O -0.446280 30 O -0.453451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.137345 2 C 0.320162 3 C -0.084436 6 C 0.157755 9 C -0.182451 12 C 0.167714 15 C 0.097077 18 C 0.159703 21 C -0.029593 24 C 0.040433 27 N -0.373094 28 C 0.763805 29 O -0.446280 30 O -0.453451 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -1.083626 2 C 1.183723 3 C -0.014986 4 H -0.012412 5 H 0.035073 6 C 0.147577 7 H -0.060738 8 H -0.042324 9 C 0.150534 10 H -0.061413 11 H -0.062904 12 C 0.065609 13 H -0.039357 14 H -0.060708 15 C 0.500489 16 H -0.033316 17 H -0.052292 18 C 0.427285 19 H -0.043380 20 H -0.065247 21 C 0.040808 22 H -0.019370 23 H -0.031444 24 C 0.367792 25 H -0.010656 26 H -0.073185 27 N -1.292479 28 C 2.388277 29 O -1.134441 30 O -1.112888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -1.083626 2 C 1.183723 3 C 0.007674 4 H 0.000000 5 H 0.000000 6 C 0.044515 7 H 0.000000 8 H 0.000000 9 C 0.026217 10 H 0.000000 11 H 0.000000 12 C -0.034455 13 H 0.000000 14 H 0.000000 15 C 0.414881 16 H 0.000000 17 H 0.000000 18 C 0.318658 19 H 0.000000 20 H 0.000000 21 C -0.010006 22 H 0.000000 23 H 0.000000 24 C 0.283950 25 H 0.000000 26 H 0.000000 27 N -1.292479 28 C 2.388277 29 O -1.134441 30 O -1.112888 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2927.4472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7428 Y= 3.9183 Z= -0.2180 Tot= 8.6805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6200 YY= -80.4583 ZZ= -82.9069 XY= -4.8581 XZ= -1.8279 YZ= 2.8013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2916 YY= 5.8701 ZZ= 3.4215 XY= -4.8581 XZ= -1.8279 YZ= 2.8013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.6412 YYY= 27.1542 ZZZ= 0.6509 XYY= 8.3755 XXY= 14.5330 XXZ= 1.3817 XZZ= -1.8698 YZZ= -0.8163 YYZ= -4.0185 XYZ= -4.3754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2528.9550 YYYY= -1263.0223 ZZZZ= -254.2975 XXXY= 2.0787 XXXZ= -26.4957 YYYX= -16.4532 YYYZ= 9.6814 ZZZX= -6.4836 ZZZY= 0.0029 XXYY= -603.2683 XXZZ= -418.6675 YYZZ= -256.2836 XXYZ= 5.2261 YYXZ= 8.6940 ZZXY= 3.2826 N-N= 9.547742280816D+02 E-N=-3.422650335724D+03 KE= 6.444610480081D+02 Exact polarizability: 203.761 0.253 178.550 -0.690 -2.605 138.226 Approx polarizability: 156.195 -4.205 143.397 -0.128 -3.051 118.719 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. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -226.9139 -10.0625 0.0002 0.0006 0.0009 8.6276 Low frequencies --- 10.9364 22.8974 35.7656 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 263.8533238 112.4311314 24.5641232 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 -- -226.9125 22.4771 35.5904 Red. masses -- 10.3377 6.8107 7.0476 Frc consts -- 0.3136 0.0020 0.0053 IR Inten -- 471.0957 0.0196 0.4326 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.09 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 2 6 0.09 0.11 -0.08 0.01 0.00 -0.09 0.01 -0.04 0.07 3 6 0.05 0.08 -0.03 0.03 0.01 -0.10 0.02 -0.04 0.14 4 1 0.05 -0.01 -0.03 0.10 0.05 -0.06 -0.01 -0.09 0.12 5 1 0.00 0.14 -0.02 0.04 0.02 -0.19 0.03 -0.07 0.21 6 6 0.00 0.04 -0.02 -0.06 -0.02 -0.06 0.07 0.05 0.15 7 1 -0.02 0.04 -0.02 -0.05 -0.02 -0.09 0.09 0.05 0.24 8 1 -0.01 0.05 -0.02 -0.12 -0.05 -0.08 0.10 0.12 0.14 9 6 0.01 0.00 0.01 -0.05 -0.02 0.06 0.07 0.07 0.07 10 1 -0.01 -0.02 0.01 -0.11 -0.04 0.08 0.10 0.14 0.09 11 1 0.01 0.00 0.01 0.01 0.01 0.08 0.04 0.00 0.08 12 6 0.06 0.00 0.03 -0.06 -0.02 0.12 0.05 0.08 -0.06 13 1 0.04 -0.01 0.03 -0.13 -0.05 0.11 0.09 0.15 -0.08 14 1 0.07 -0.05 0.07 -0.05 -0.02 0.20 0.05 0.08 -0.13 15 6 0.11 0.04 0.03 0.02 0.01 0.10 -0.01 -0.02 -0.09 16 1 0.17 0.02 0.05 0.03 0.01 0.16 -0.03 -0.02 -0.19 17 1 0.12 0.05 0.02 0.09 0.04 0.09 -0.05 -0.09 -0.06 18 6 0.10 0.06 0.02 -0.03 -0.02 0.05 0.01 0.02 -0.12 19 1 0.09 0.08 0.03 -0.10 -0.09 0.15 0.07 0.09 -0.20 20 1 0.09 0.10 0.04 0.07 0.02 0.10 -0.07 -0.04 -0.18 21 6 0.09 0.04 0.00 -0.09 -0.02 -0.09 0.07 0.02 -0.01 22 1 0.10 0.04 0.06 -0.10 -0.03 -0.09 0.06 0.03 -0.04 23 1 0.08 -0.01 -0.02 -0.21 -0.06 -0.10 0.16 0.08 0.02 24 6 0.11 0.08 -0.04 0.00 0.01 -0.22 0.00 -0.05 0.12 25 1 0.11 0.04 -0.03 -0.05 0.03 -0.36 0.04 -0.05 0.22 26 1 0.08 0.18 0.00 0.15 0.03 -0.22 -0.10 -0.10 0.10 27 7 0.13 0.12 -0.17 0.00 0.01 -0.19 0.01 -0.05 0.15 28 6 -0.55 -0.42 0.14 0.07 0.02 0.10 -0.08 -0.01 -0.10 29 8 -0.20 -0.09 0.04 0.03 0.08 0.44 -0.03 0.15 0.16 30 8 -0.15 -0.15 0.06 0.11 -0.04 -0.17 -0.18 -0.16 -0.41 4 5 6 A A A Frequencies -- 69.1765 95.0052 140.2578 Red. masses -- 3.2032 3.2010 3.4412 Frc consts -- 0.0090 0.0170 0.0399 IR Inten -- 0.3757 2.7760 1.4002 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.08 0.01 0.00 0.16 0.01 -0.01 0.11 2 6 0.00 -0.05 0.03 0.01 0.01 0.11 -0.03 0.05 0.02 3 6 0.01 -0.05 0.09 0.00 0.02 0.04 -0.05 0.04 0.07 4 1 -0.06 -0.08 0.04 -0.06 0.09 0.00 0.01 0.01 0.10 5 1 0.02 -0.08 0.18 -0.01 0.04 0.05 -0.04 0.04 0.02 6 6 0.12 0.02 0.04 0.07 -0.10 -0.08 -0.11 0.10 0.14 7 1 0.13 0.01 0.10 0.07 -0.09 -0.20 -0.25 0.10 0.34 8 1 0.19 0.05 0.07 0.13 -0.21 -0.02 -0.03 0.32 0.11 9 6 0.11 0.03 -0.09 0.06 -0.09 -0.13 -0.08 -0.07 -0.02 10 1 0.19 0.03 -0.14 0.12 -0.18 -0.22 -0.05 -0.06 -0.03 11 1 0.03 0.04 -0.13 0.01 0.03 -0.20 -0.21 -0.19 -0.03 12 6 0.10 0.03 -0.10 0.04 -0.09 0.03 0.09 -0.10 -0.15 13 1 0.19 0.01 -0.06 0.05 -0.20 0.08 0.34 -0.03 -0.10 14 1 0.09 0.05 -0.20 0.03 -0.06 0.02 0.09 -0.21 -0.38 15 6 -0.02 0.02 -0.02 0.01 0.02 0.13 -0.02 -0.02 -0.03 16 1 -0.07 0.05 -0.04 0.02 0.02 0.22 0.00 -0.03 0.00 17 1 -0.08 0.05 -0.04 0.01 0.11 0.07 -0.11 0.04 -0.07 18 6 -0.01 -0.08 0.17 -0.05 0.09 -0.11 0.02 0.02 0.05 19 1 -0.09 -0.18 0.29 -0.07 0.27 -0.14 -0.01 0.02 0.08 20 1 0.13 -0.01 0.25 -0.08 -0.06 -0.25 0.06 -0.01 0.03 21 6 -0.09 -0.05 0.00 -0.06 0.15 -0.13 -0.01 0.07 -0.01 22 1 -0.08 -0.05 -0.01 -0.09 0.17 -0.29 0.02 0.08 -0.03 23 1 -0.25 -0.08 -0.02 -0.05 0.29 -0.06 -0.06 0.08 0.00 24 6 0.02 -0.01 -0.16 -0.05 0.01 -0.03 -0.01 0.08 -0.03 25 1 -0.05 0.06 -0.35 -0.03 -0.01 0.01 -0.02 0.09 -0.04 26 1 0.24 -0.02 -0.18 -0.12 -0.09 -0.07 0.01 0.09 -0.02 27 7 -0.01 -0.03 -0.06 0.00 0.01 0.06 -0.03 0.08 -0.03 28 6 -0.06 0.05 0.00 -0.01 -0.01 0.01 0.05 -0.06 -0.04 29 8 -0.03 0.09 -0.01 -0.01 0.00 0.01 0.00 -0.13 0.00 30 8 -0.10 0.04 0.03 -0.02 -0.02 -0.02 0.15 -0.03 -0.09 7 8 9 A A A Frequencies -- 179.6775 242.8237 257.8839 Red. masses -- 2.7364 4.0573 2.2997 Frc consts -- 0.0520 0.1410 0.0901 IR Inten -- 0.2004 1.1970 6.7869 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 0.10 -0.02 -0.08 0.05 0.01 -0.07 0.13 2 6 0.02 0.00 -0.07 -0.08 -0.02 0.02 -0.02 -0.02 0.00 3 6 0.04 0.00 -0.04 -0.07 -0.05 0.08 0.03 0.02 -0.13 4 1 0.09 -0.02 -0.01 -0.22 -0.08 0.00 0.05 0.11 -0.12 5 1 0.05 -0.01 -0.05 -0.06 -0.09 0.25 0.05 -0.02 -0.19 6 6 0.00 0.07 0.04 0.12 -0.04 -0.03 0.00 0.00 -0.11 7 1 -0.06 0.07 0.16 0.21 -0.04 -0.15 0.09 -0.01 -0.22 8 1 0.01 0.20 0.00 0.15 -0.19 0.03 -0.16 -0.13 -0.14 9 6 0.02 -0.02 0.01 0.11 0.05 -0.01 0.01 0.05 0.15 10 1 0.01 -0.03 0.01 0.12 0.01 -0.04 -0.18 0.17 0.35 11 1 -0.02 -0.06 0.01 0.15 0.15 -0.03 0.21 -0.12 0.31 12 6 0.10 -0.03 -0.01 -0.01 0.06 0.09 0.09 0.05 -0.05 13 1 0.23 -0.02 0.02 -0.15 0.02 0.06 0.26 0.19 -0.06 14 1 0.10 -0.08 -0.13 -0.02 0.17 0.19 0.09 -0.03 -0.22 15 6 0.04 0.02 0.06 -0.04 -0.10 0.01 -0.02 -0.04 -0.04 16 1 0.01 0.04 0.12 -0.07 -0.11 -0.18 -0.06 -0.04 -0.15 17 1 0.04 0.08 0.03 -0.09 -0.25 0.08 -0.12 -0.10 -0.02 18 6 -0.10 0.02 -0.12 0.03 -0.04 -0.06 0.03 -0.04 0.03 19 1 -0.04 0.27 -0.26 0.10 0.03 -0.15 0.00 -0.02 0.06 20 1 -0.34 -0.09 -0.25 -0.05 -0.10 -0.13 0.11 -0.10 -0.01 21 6 -0.02 -0.13 0.05 0.09 -0.02 0.05 -0.01 0.07 -0.04 22 1 -0.06 -0.17 0.21 0.16 -0.03 0.18 0.01 0.10 -0.20 23 1 0.14 -0.25 -0.01 0.14 -0.13 -0.01 -0.06 0.21 0.03 24 6 -0.07 -0.07 0.07 0.01 0.12 0.01 -0.02 -0.01 0.03 25 1 -0.02 -0.19 0.19 0.02 0.14 0.05 0.01 -0.02 0.09 26 1 -0.24 0.07 0.15 0.01 0.21 0.06 -0.10 -0.05 0.01 27 7 0.00 -0.02 -0.17 -0.08 0.10 -0.11 -0.02 -0.02 0.02 28 6 -0.02 0.05 0.00 -0.04 0.03 -0.04 -0.02 0.01 0.00 29 8 -0.01 0.07 0.02 -0.17 -0.11 0.03 -0.04 -0.01 0.01 30 8 -0.03 0.06 0.03 0.15 0.13 -0.08 -0.01 0.02 0.01 10 11 12 A A A Frequencies -- 306.0977 322.6847 360.3884 Red. masses -- 2.0862 5.0629 2.7642 Frc consts -- 0.1152 0.3106 0.2115 IR Inten -- 6.2961 0.9829 29.6737 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.07 -0.02 0.01 -0.09 0.17 -0.01 0.07 -0.07 2 6 -0.03 -0.03 -0.07 -0.05 0.01 -0.01 0.00 0.07 -0.05 3 6 -0.01 -0.02 -0.07 -0.18 -0.03 0.01 0.02 0.03 0.08 4 1 0.01 -0.04 -0.06 -0.36 -0.16 -0.09 -0.07 -0.07 0.03 5 1 0.01 -0.06 -0.04 -0.24 0.01 0.24 0.00 0.04 0.18 6 6 0.00 0.14 0.01 -0.04 0.06 -0.07 0.08 -0.05 0.02 7 1 -0.09 0.14 0.26 0.05 0.05 -0.08 0.05 -0.05 -0.09 8 1 0.07 0.39 -0.03 -0.04 0.00 -0.04 0.11 -0.14 0.06 9 6 0.02 0.04 -0.09 -0.05 0.12 -0.05 0.09 -0.08 0.05 10 1 0.07 -0.10 -0.21 -0.05 0.02 -0.12 0.05 -0.01 0.12 11 1 -0.08 0.15 -0.19 -0.06 0.22 -0.10 0.15 -0.13 0.10 12 6 0.02 0.01 0.09 0.00 0.10 0.06 -0.02 -0.06 -0.02 13 1 -0.08 -0.08 0.10 -0.05 0.11 0.04 -0.08 -0.06 -0.03 14 1 0.02 0.07 0.18 0.01 0.09 0.10 -0.03 0.02 0.02 15 6 0.04 -0.02 0.06 -0.03 -0.04 0.01 -0.03 -0.09 -0.05 16 1 -0.01 0.00 0.05 -0.08 -0.05 -0.21 0.05 -0.14 -0.16 17 1 0.11 -0.04 0.08 -0.14 -0.21 0.09 -0.12 -0.18 -0.02 18 6 0.06 -0.09 0.04 0.03 -0.02 -0.03 0.00 0.02 0.08 19 1 0.01 -0.21 0.13 0.07 0.11 -0.12 -0.07 -0.12 0.19 20 1 0.25 -0.06 0.09 -0.04 -0.14 -0.15 0.14 0.12 0.19 21 6 0.02 0.07 -0.07 0.07 0.00 0.02 -0.07 0.06 -0.02 22 1 0.05 0.11 -0.28 0.11 0.00 0.09 -0.07 0.07 -0.11 23 1 -0.05 0.26 0.03 0.08 -0.07 -0.02 -0.10 0.15 0.03 24 6 -0.04 -0.04 0.07 0.03 0.10 -0.03 -0.13 0.00 0.08 25 1 0.03 -0.08 0.24 0.03 0.12 -0.05 -0.03 -0.18 0.34 26 1 -0.24 -0.06 0.07 0.07 0.15 0.00 -0.46 0.11 0.15 27 7 -0.02 -0.03 0.00 -0.04 0.07 -0.11 -0.01 0.06 -0.16 28 6 0.00 0.02 -0.01 0.11 -0.10 0.02 0.01 -0.03 0.00 29 8 -0.03 -0.01 0.01 0.25 0.06 -0.03 0.08 0.05 -0.01 30 8 -0.01 0.01 0.01 -0.10 -0.21 0.05 0.00 -0.03 0.01 13 14 15 A A A Frequencies -- 382.6075 412.7572 448.5302 Red. masses -- 2.8249 2.8668 2.5448 Frc consts -- 0.2436 0.2878 0.3016 IR Inten -- 26.5431 16.6654 38.3834 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.02 -0.03 -0.02 -0.01 0.18 -0.10 -0.04 -0.05 2 6 -0.07 0.04 0.01 0.04 -0.03 0.01 -0.09 -0.06 -0.04 3 6 0.09 0.12 -0.08 0.14 -0.01 -0.03 0.08 -0.06 -0.01 4 1 0.14 0.27 -0.06 0.31 0.06 0.07 0.24 0.09 0.08 5 1 0.18 0.01 -0.18 0.18 -0.02 -0.25 0.17 -0.16 -0.21 6 6 0.08 0.13 -0.03 0.00 -0.02 0.07 0.04 -0.07 0.05 7 1 -0.13 0.14 0.14 -0.07 -0.02 0.18 0.06 -0.07 0.03 8 1 0.13 0.35 -0.07 0.02 0.12 0.04 0.03 -0.08 0.05 9 6 0.13 -0.09 0.02 -0.03 0.00 -0.05 0.03 -0.03 0.03 10 1 0.02 -0.10 0.08 0.10 0.04 -0.11 0.06 0.07 0.07 11 1 0.18 -0.12 0.06 -0.10 0.05 -0.11 0.05 -0.08 0.06 12 6 0.01 -0.08 0.04 -0.19 0.02 -0.04 -0.02 -0.01 -0.05 13 1 -0.07 -0.14 0.05 -0.45 -0.02 -0.10 0.11 -0.03 0.00 14 1 -0.01 0.07 0.07 -0.18 0.13 0.20 -0.04 0.00 -0.17 15 6 -0.07 -0.15 0.01 -0.13 -0.03 -0.09 -0.06 0.12 0.08 16 1 -0.01 -0.19 -0.12 -0.08 -0.06 -0.21 -0.14 0.20 0.44 17 1 -0.13 -0.24 0.06 -0.28 -0.09 -0.07 0.16 0.42 -0.05 18 6 -0.03 0.03 -0.03 0.02 0.05 0.02 0.02 -0.04 -0.03 19 1 0.02 0.05 -0.09 0.05 0.14 -0.03 0.08 -0.13 -0.06 20 1 -0.11 0.02 -0.05 -0.01 -0.05 -0.07 0.07 -0.04 -0.02 21 6 0.00 -0.02 0.04 0.04 0.05 0.02 0.09 0.08 0.03 22 1 0.01 -0.04 0.17 -0.05 0.04 -0.10 0.14 0.10 -0.02 23 1 0.02 -0.15 -0.03 0.05 0.14 0.06 0.09 0.13 0.05 24 6 0.01 0.07 -0.06 0.08 -0.05 0.02 0.04 0.11 0.03 25 1 -0.06 0.20 -0.23 0.09 -0.07 0.04 0.05 0.14 0.05 26 1 0.25 0.02 -0.09 0.04 -0.02 0.04 0.05 0.16 0.06 27 7 -0.07 0.01 0.08 0.04 -0.05 -0.08 -0.08 0.04 -0.08 28 6 0.02 0.00 0.02 -0.04 -0.02 0.00 0.04 0.00 0.00 29 8 0.02 -0.01 -0.01 0.01 0.04 -0.01 0.02 -0.01 0.00 30 8 -0.06 -0.06 0.02 0.03 0.03 0.00 -0.06 -0.06 0.02 16 17 18 A A A Frequencies -- 482.6974 506.7997 525.3445 Red. masses -- 3.4232 3.1220 1.8991 Frc consts -- 0.4699 0.4724 0.3088 IR Inten -- 273.0347 244.9178 5.2131 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.04 0.04 -0.01 0.08 0.03 -0.07 0.07 -0.06 2 6 -0.01 0.07 0.10 0.06 0.00 -0.09 -0.01 -0.01 -0.04 3 6 0.05 0.15 0.07 -0.07 -0.07 -0.03 0.03 -0.01 0.00 4 1 0.17 0.31 0.14 -0.34 -0.37 -0.17 0.09 -0.03 0.04 5 1 0.09 0.14 -0.15 -0.20 0.02 0.38 0.03 0.00 -0.07 6 6 -0.03 -0.01 0.02 0.02 0.03 -0.04 -0.02 -0.03 0.02 7 1 0.01 0.00 -0.22 -0.06 0.03 0.12 0.07 -0.04 -0.11 8 1 -0.04 -0.22 0.08 0.05 0.19 -0.08 -0.09 -0.17 0.04 9 6 -0.05 0.03 -0.02 0.04 -0.05 0.02 -0.04 0.04 -0.01 10 1 0.04 -0.02 -0.11 -0.10 0.05 0.18 0.10 -0.14 -0.22 11 1 -0.13 0.09 -0.08 0.18 -0.16 0.14 -0.21 0.22 -0.16 12 6 -0.01 0.02 0.00 -0.03 -0.03 -0.02 0.08 0.02 0.06 13 1 0.00 0.05 -0.01 -0.08 -0.08 -0.01 0.48 0.08 0.16 14 1 0.00 -0.02 0.00 -0.03 0.02 0.03 0.06 -0.09 -0.35 15 6 0.02 0.01 -0.02 -0.02 0.03 0.01 -0.09 -0.07 0.09 16 1 0.02 0.00 -0.03 0.04 0.01 0.04 -0.04 -0.13 -0.18 17 1 0.00 0.00 -0.01 -0.08 0.06 -0.01 -0.14 -0.29 0.20 18 6 0.15 0.03 0.00 0.01 0.14 0.04 0.01 0.08 0.01 19 1 0.05 -0.07 0.15 0.06 0.14 -0.01 0.05 0.00 -0.01 20 1 0.31 0.07 0.06 -0.03 0.11 0.01 0.01 0.11 0.04 21 6 0.11 -0.12 -0.13 0.02 0.07 0.05 0.02 0.04 0.03 22 1 0.06 -0.17 0.10 -0.13 0.04 -0.08 -0.10 0.02 -0.05 23 1 0.17 -0.29 -0.21 0.06 0.17 0.10 0.06 0.10 0.06 24 6 -0.06 -0.04 -0.04 0.11 -0.05 0.01 0.07 -0.05 0.02 25 1 0.04 -0.02 0.20 0.08 -0.04 -0.06 0.05 -0.02 -0.02 26 1 -0.26 -0.05 -0.04 0.18 -0.03 0.02 0.11 -0.04 0.02 27 7 -0.08 -0.04 -0.07 0.04 -0.06 -0.06 -0.01 -0.06 -0.04 28 6 0.12 0.09 -0.04 0.13 0.11 -0.06 -0.01 -0.01 -0.01 29 8 -0.08 -0.11 0.04 -0.10 -0.13 0.05 0.00 0.01 0.00 30 8 -0.14 -0.05 0.03 -0.12 -0.03 0.02 0.01 0.01 0.00 19 20 21 A A A Frequencies -- 538.5325 652.8296 686.2970 Red. masses -- 3.1987 2.2840 11.1836 Frc consts -- 0.5466 0.5735 3.1035 IR Inten -- 146.4189 4.2082 40.5753 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 -0.05 -0.02 0.00 -0.04 -0.05 0.00 0.01 0.00 2 6 0.06 -0.01 -0.05 -0.02 0.01 0.09 -0.01 -0.02 0.04 3 6 0.09 -0.04 -0.02 -0.03 0.16 0.10 -0.01 -0.07 -0.04 4 1 0.29 0.02 0.10 -0.04 0.26 0.09 0.02 -0.01 -0.02 5 1 0.12 -0.05 -0.26 0.00 0.13 0.05 0.01 -0.09 -0.08 6 6 -0.03 -0.07 0.07 -0.01 0.07 -0.03 0.00 -0.03 0.00 7 1 0.06 -0.07 -0.02 -0.02 0.09 -0.25 0.00 -0.03 0.14 8 1 -0.08 -0.15 0.07 0.02 -0.12 0.05 0.00 0.09 -0.03 9 6 -0.04 0.04 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.12 -0.08 -0.20 -0.08 -0.01 0.03 0.00 0.01 0.01 11 1 -0.20 0.17 -0.16 0.00 -0.04 0.02 0.02 0.00 0.00 12 6 0.04 0.03 0.03 0.01 -0.02 -0.01 0.01 0.01 0.00 13 1 -0.03 0.09 -0.02 -0.10 -0.02 -0.04 0.00 0.01 0.00 14 1 0.06 -0.05 0.12 0.02 0.00 0.10 0.01 0.00 0.02 15 6 0.11 -0.06 -0.09 0.05 -0.01 -0.03 0.01 0.00 0.00 16 1 0.11 -0.07 -0.27 0.01 0.02 0.07 0.01 0.00 -0.04 17 1 0.04 -0.22 -0.01 0.12 0.06 -0.06 0.00 -0.02 0.01 18 6 -0.10 -0.06 0.01 -0.03 -0.09 -0.01 0.01 0.03 0.00 19 1 -0.05 0.07 -0.09 0.07 0.00 -0.15 -0.02 0.01 0.04 20 1 -0.26 -0.09 -0.04 -0.21 -0.10 -0.05 0.06 0.05 0.02 21 6 -0.11 0.08 0.10 0.00 0.01 0.08 0.00 0.02 -0.01 22 1 0.03 0.14 -0.02 -0.03 0.08 -0.41 0.03 0.00 0.19 23 1 -0.21 0.16 0.15 -0.08 0.42 0.29 0.02 -0.15 -0.09 24 6 -0.05 0.12 0.02 0.09 -0.09 0.04 -0.05 0.06 -0.01 25 1 -0.10 0.02 -0.12 0.01 -0.01 -0.17 -0.04 0.06 0.01 26 1 0.06 0.17 0.04 0.31 0.01 0.08 -0.05 0.00 -0.05 27 7 0.06 0.10 0.00 -0.04 -0.06 -0.10 0.01 0.02 0.09 28 6 0.10 0.08 -0.02 0.00 -0.02 -0.06 -0.01 -0.27 -0.79 29 8 -0.06 -0.09 0.03 0.00 0.01 0.02 0.02 0.09 0.26 30 8 -0.12 -0.04 0.02 0.00 0.01 0.02 0.00 0.08 0.26 22 23 24 A A A Frequencies -- 714.2533 722.4204 817.4221 Red. masses -- 3.3894 3.7212 2.7077 Frc consts -- 1.0188 1.1442 1.0660 IR Inten -- 11.3465 3.2592 1.7945 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 -0.08 -0.02 -0.01 -0.08 0.02 -0.03 -0.01 2 6 -0.03 -0.11 0.30 0.16 -0.05 0.21 -0.01 -0.06 0.03 3 6 -0.06 -0.14 -0.06 0.04 0.02 0.00 0.10 -0.06 0.01 4 1 0.04 0.28 -0.02 -0.14 0.10 -0.10 -0.03 -0.11 -0.06 5 1 0.01 -0.18 -0.35 -0.03 0.11 0.12 0.15 -0.19 0.26 6 6 -0.03 -0.05 -0.05 0.02 0.05 -0.08 0.10 0.14 -0.04 7 1 -0.08 -0.06 0.42 -0.06 0.04 0.15 0.36 0.13 -0.21 8 1 0.03 0.35 -0.14 0.04 0.26 -0.14 -0.06 -0.10 -0.04 9 6 0.01 0.00 -0.03 -0.04 0.03 -0.02 -0.13 0.13 0.01 10 1 -0.12 0.03 0.08 -0.11 0.08 0.06 -0.12 0.09 -0.03 11 1 0.14 -0.06 0.05 0.07 0.03 0.04 -0.17 0.13 -0.01 12 6 0.08 0.04 0.03 -0.11 0.00 -0.01 -0.09 -0.12 -0.05 13 1 -0.05 0.01 0.00 0.28 0.01 0.10 -0.03 0.01 -0.09 14 1 0.10 0.01 0.19 -0.14 -0.05 -0.42 -0.08 -0.27 -0.09 15 6 0.10 0.01 -0.05 -0.16 -0.03 0.11 0.07 -0.13 0.00 16 1 0.07 0.01 -0.18 -0.12 -0.06 0.09 0.14 -0.13 0.36 17 1 0.09 -0.11 0.01 -0.10 -0.06 0.12 0.18 0.13 -0.12 18 6 0.02 0.13 0.03 -0.06 -0.14 -0.04 0.03 0.09 0.01 19 1 0.02 0.08 0.05 -0.05 -0.17 -0.04 0.02 0.04 0.04 20 1 0.03 0.16 0.06 -0.05 -0.11 -0.01 0.08 0.08 0.01 21 6 -0.02 0.04 0.03 -0.01 -0.02 -0.02 -0.03 0.07 0.04 22 1 -0.14 0.00 0.09 0.16 0.02 -0.02 -0.09 0.02 0.23 23 1 0.04 -0.01 0.01 -0.08 -0.04 -0.03 0.04 -0.09 -0.04 24 6 -0.01 0.01 0.00 0.02 0.04 -0.01 -0.04 0.03 0.00 25 1 0.00 -0.01 0.03 0.08 -0.21 0.13 -0.05 0.01 -0.03 26 1 -0.04 0.07 0.03 -0.21 0.11 0.04 -0.02 0.01 -0.01 27 7 -0.07 -0.02 -0.12 0.20 0.11 -0.05 -0.03 -0.04 -0.01 28 6 -0.01 0.00 0.04 0.03 0.03 -0.01 -0.01 -0.01 0.01 29 8 0.01 0.01 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 30 8 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 860.1151 869.2634 888.5419 Red. masses -- 1.6574 1.6227 2.1837 Frc consts -- 0.7224 0.7224 1.0158 IR Inten -- 10.9806 3.6740 1.3537 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 -0.05 0.01 0.01 2 6 0.01 -0.05 -0.03 0.02 -0.04 0.06 0.02 -0.03 0.01 3 6 -0.06 -0.02 0.06 0.00 0.02 -0.06 0.17 0.01 0.05 4 1 0.24 0.08 0.23 -0.17 -0.03 -0.16 -0.09 -0.24 -0.08 5 1 0.04 -0.08 -0.24 -0.04 0.04 0.17 0.11 0.02 0.42 6 6 -0.05 0.09 0.01 -0.03 0.04 0.02 0.00 0.03 -0.06 7 1 0.15 0.08 -0.27 -0.02 0.05 -0.16 -0.08 0.04 -0.10 8 1 0.00 -0.25 0.13 -0.28 -0.10 -0.05 -0.04 0.03 -0.08 9 6 0.00 0.02 -0.07 0.06 -0.06 0.12 -0.11 -0.08 -0.04 10 1 -0.24 0.10 0.14 0.29 -0.38 -0.23 -0.26 -0.09 0.06 11 1 0.07 -0.27 0.09 -0.31 0.17 -0.16 -0.07 -0.20 0.04 12 6 0.09 -0.02 -0.02 0.07 0.00 0.02 0.06 0.01 0.05 13 1 -0.21 -0.26 -0.01 -0.12 0.13 -0.09 0.01 -0.14 0.10 14 1 0.08 0.17 0.25 0.06 0.14 0.15 0.09 -0.11 0.19 15 6 -0.04 -0.01 0.03 -0.04 0.00 -0.08 0.01 0.14 -0.03 16 1 -0.08 0.00 -0.04 -0.10 0.06 0.17 -0.05 0.13 -0.45 17 1 -0.06 -0.03 0.04 0.00 0.24 -0.20 -0.18 -0.18 0.12 18 6 -0.04 0.03 0.00 -0.03 0.01 0.00 -0.03 -0.06 -0.02 19 1 -0.07 -0.10 0.06 -0.05 -0.07 0.04 -0.01 -0.12 -0.01 20 1 0.10 0.04 0.02 0.07 0.01 0.01 0.04 -0.04 0.00 21 6 -0.02 0.05 -0.01 -0.01 0.04 0.00 0.03 0.05 0.01 22 1 -0.11 -0.01 0.21 -0.04 0.01 0.17 0.19 0.07 0.15 23 1 0.05 -0.16 -0.12 0.04 -0.11 -0.08 0.06 -0.05 -0.04 24 6 0.07 -0.01 -0.01 0.03 0.01 -0.01 -0.04 0.05 -0.01 25 1 0.12 -0.13 0.11 0.06 -0.07 0.07 -0.04 0.06 0.00 26 1 -0.12 -0.02 -0.01 -0.08 0.00 0.00 -0.03 0.01 -0.03 27 7 0.08 0.03 0.01 0.03 0.00 -0.02 -0.04 -0.07 -0.01 28 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 29 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 911.1164 930.7218 946.4315 Red. masses -- 1.4651 2.0047 2.0338 Frc consts -- 0.7166 1.0231 1.0733 IR Inten -- 4.1374 1.9430 4.6146 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.04 0.02 0.00 -0.04 -0.03 -0.02 -0.06 0.02 2 6 0.03 0.01 -0.01 0.02 -0.02 -0.03 -0.04 -0.02 -0.07 3 6 -0.01 0.04 0.01 -0.04 0.05 0.03 -0.01 0.06 0.08 4 1 -0.01 0.03 0.01 0.01 0.08 0.06 0.00 0.18 0.08 5 1 -0.04 0.10 -0.01 -0.05 0.11 -0.06 0.06 -0.01 -0.01 6 6 -0.02 -0.03 0.00 -0.03 -0.02 -0.01 0.05 -0.04 -0.06 7 1 -0.11 -0.03 0.05 -0.16 -0.01 0.00 -0.21 -0.02 0.11 8 1 0.05 0.05 0.00 0.08 0.04 0.02 0.27 0.19 -0.03 9 6 0.02 0.00 -0.01 0.04 -0.02 -0.01 -0.04 -0.04 0.01 10 1 0.02 0.04 0.02 0.02 0.01 0.02 -0.08 -0.10 -0.01 11 1 0.08 0.01 0.01 0.12 0.03 0.01 0.16 0.20 0.00 12 6 -0.02 0.03 0.00 -0.02 0.04 0.01 -0.06 0.02 0.07 13 1 0.03 0.05 0.00 0.07 0.08 0.02 0.21 0.27 0.04 14 1 -0.02 0.03 -0.06 -0.04 0.07 -0.12 -0.03 -0.27 -0.15 15 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.07 0.01 -0.08 16 1 -0.03 0.00 0.03 -0.04 0.01 0.07 0.02 0.04 -0.04 17 1 0.04 -0.01 0.01 0.11 0.03 -0.01 0.14 -0.01 -0.07 18 6 0.01 0.00 -0.10 0.09 -0.01 0.06 -0.09 0.02 0.01 19 1 -0.14 -0.29 0.16 0.36 0.12 -0.27 -0.17 -0.07 0.11 20 1 0.49 0.05 -0.01 -0.21 -0.14 -0.10 0.06 0.03 0.04 21 6 -0.05 0.07 0.04 0.01 0.14 0.11 -0.04 0.04 -0.04 22 1 -0.07 0.03 0.28 0.17 0.15 0.40 -0.26 -0.06 0.16 23 1 0.35 -0.04 -0.01 -0.18 -0.13 -0.02 0.01 -0.18 -0.16 24 6 -0.07 -0.04 0.06 -0.07 -0.02 -0.12 0.16 0.01 0.02 25 1 -0.25 -0.07 -0.38 -0.01 -0.21 0.04 0.27 -0.01 0.28 26 1 0.32 0.00 0.06 -0.36 -0.17 -0.18 -0.12 0.00 0.02 27 7 0.03 -0.01 -0.03 0.02 -0.09 0.00 -0.01 0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 989.6905 1010.0478 1030.9769 Red. masses -- 2.3041 2.1791 1.7780 Frc consts -- 1.3297 1.3098 1.1135 IR Inten -- 28.4959 13.6390 7.7118 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.02 -0.04 -0.02 -0.02 0.08 0.02 2 6 -0.02 -0.02 -0.02 -0.01 0.02 -0.02 0.04 0.04 -0.02 3 6 -0.05 -0.08 0.07 0.13 0.00 0.08 -0.04 -0.03 0.04 4 1 0.21 0.10 0.21 0.01 -0.17 0.02 0.13 0.01 0.13 5 1 0.13 -0.29 -0.19 0.06 0.08 0.24 -0.06 0.06 -0.19 6 6 0.05 0.10 -0.07 -0.07 -0.08 -0.08 0.01 -0.03 -0.04 7 1 0.06 0.10 -0.13 -0.24 -0.08 0.15 0.07 -0.04 0.16 8 1 0.18 -0.02 0.02 -0.02 0.19 -0.13 0.19 0.11 0.00 9 6 -0.03 -0.09 0.04 -0.05 0.02 -0.06 -0.03 0.06 0.01 10 1 -0.22 -0.41 -0.04 -0.25 -0.04 0.04 -0.18 -0.13 -0.01 11 1 0.01 0.10 -0.03 0.10 -0.01 0.03 0.12 0.21 0.01 12 6 -0.01 -0.01 0.10 0.11 0.09 0.00 0.07 -0.05 0.04 13 1 0.16 0.14 0.09 -0.15 0.17 -0.11 -0.05 0.15 -0.08 14 1 -0.01 -0.14 -0.08 0.10 0.27 0.15 0.08 -0.09 0.14 15 6 -0.08 0.08 -0.09 -0.06 -0.12 0.01 -0.04 -0.06 -0.05 16 1 -0.09 0.10 -0.08 -0.19 -0.02 0.38 0.01 -0.06 0.23 17 1 -0.06 0.12 -0.12 0.14 0.22 -0.15 -0.14 0.23 -0.20 18 6 0.12 0.04 0.00 0.06 0.06 0.01 -0.11 -0.04 0.01 19 1 0.19 0.09 -0.09 0.12 0.05 -0.06 -0.22 -0.01 0.13 20 1 0.04 -0.01 -0.06 0.00 0.02 -0.03 -0.09 0.05 0.10 21 6 -0.01 -0.05 0.03 -0.04 -0.06 0.00 0.10 0.02 -0.02 22 1 -0.09 -0.04 -0.16 -0.25 -0.09 -0.17 0.54 0.13 0.02 23 1 0.00 0.12 0.12 -0.11 0.06 0.06 0.16 0.06 0.00 24 6 -0.08 -0.06 -0.01 0.00 0.01 0.00 -0.04 0.02 -0.01 25 1 -0.17 -0.14 -0.22 0.00 0.03 0.02 -0.06 0.03 -0.06 26 1 0.07 0.01 0.01 0.00 0.09 0.04 0.02 -0.05 -0.05 27 7 0.06 0.10 0.02 0.00 0.05 0.02 0.01 -0.07 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1040.1621 1104.2264 1124.6438 Red. masses -- 2.1253 2.0236 1.8954 Frc consts -- 1.3548 1.4537 1.4125 IR Inten -- 7.8221 28.5762 2.4450 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 2 6 -0.04 0.05 -0.02 0.08 0.01 0.04 0.01 0.02 0.02 3 6 -0.01 0.06 -0.05 -0.02 0.02 -0.06 -0.03 0.03 -0.09 4 1 -0.22 0.22 -0.18 0.10 -0.28 0.02 -0.10 0.05 -0.14 5 1 -0.05 0.11 0.02 -0.20 0.30 -0.10 -0.07 0.08 -0.02 6 6 0.11 -0.10 0.05 -0.02 0.01 0.06 0.12 0.00 0.08 7 1 0.26 -0.12 0.33 0.09 0.01 -0.05 0.34 -0.02 0.06 8 1 0.08 0.12 -0.03 0.18 -0.11 0.18 0.30 -0.11 0.20 9 6 -0.09 0.09 0.02 0.03 0.04 -0.04 -0.11 -0.10 -0.03 10 1 0.00 0.16 0.00 -0.12 0.06 0.06 -0.36 -0.26 0.03 11 1 -0.12 0.04 0.03 0.23 0.07 0.04 -0.21 -0.32 0.02 12 6 0.09 -0.10 0.02 0.01 -0.06 0.10 0.01 0.12 0.00 13 1 -0.09 -0.20 0.01 0.15 -0.11 0.16 -0.03 0.20 -0.04 14 1 0.14 -0.31 0.32 0.02 -0.18 -0.01 -0.03 0.29 -0.09 15 6 -0.03 0.03 -0.03 -0.07 0.02 -0.09 -0.01 -0.04 0.02 16 1 -0.11 0.06 -0.08 -0.11 0.05 0.06 -0.10 0.01 0.09 17 1 -0.14 0.07 -0.05 -0.04 0.16 -0.16 0.17 0.00 0.01 18 6 0.05 -0.03 -0.02 0.07 -0.02 -0.02 -0.01 0.00 0.04 19 1 0.19 -0.13 -0.14 0.13 -0.02 -0.09 -0.06 0.15 0.04 20 1 0.06 -0.06 -0.06 0.07 -0.09 -0.09 -0.08 -0.06 -0.02 21 6 -0.02 0.02 0.04 -0.09 -0.02 -0.02 0.00 0.03 -0.04 22 1 -0.16 -0.02 0.05 -0.30 -0.08 0.00 0.07 0.02 0.09 23 1 -0.02 -0.03 0.02 -0.22 -0.09 -0.06 0.02 -0.06 -0.08 24 6 0.02 -0.09 -0.04 0.01 0.11 0.06 0.00 -0.01 0.04 25 1 0.02 -0.22 -0.04 0.03 0.30 0.12 -0.02 0.08 -0.03 26 1 -0.09 -0.09 -0.04 0.09 0.16 0.09 0.09 -0.10 -0.01 27 7 0.02 0.08 0.01 -0.01 -0.11 -0.02 -0.01 0.00 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1131.6286 1143.7281 1153.6446 Red. masses -- 2.1811 1.9679 2.1515 Frc consts -- 1.6457 1.5167 1.6871 IR Inten -- 2.6090 19.0451 35.9171 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.05 0.00 -0.01 -0.04 0.03 0.04 -0.09 -0.05 2 6 0.04 0.02 -0.05 0.03 -0.05 -0.01 0.03 -0.11 -0.08 3 6 -0.06 -0.02 0.07 -0.02 0.03 -0.03 -0.03 0.06 0.06 4 1 0.01 0.29 0.09 -0.09 0.10 -0.08 -0.22 0.48 -0.08 5 1 0.02 -0.07 -0.18 -0.07 0.11 -0.02 0.02 0.01 0.01 6 6 0.06 -0.01 -0.08 0.03 0.00 0.04 0.03 -0.03 -0.01 7 1 0.13 -0.02 0.18 0.07 0.00 -0.02 -0.06 -0.02 0.07 8 1 0.01 0.15 -0.15 0.08 -0.06 0.08 -0.13 0.09 -0.12 9 6 -0.04 -0.02 0.09 -0.02 -0.02 -0.02 -0.01 0.03 0.03 10 1 0.00 -0.26 -0.10 -0.05 0.00 0.02 0.16 0.14 -0.01 11 1 -0.26 0.08 -0.05 -0.03 -0.10 0.01 -0.15 -0.06 0.00 12 6 0.02 0.01 -0.10 -0.01 0.03 0.02 0.02 -0.02 0.00 13 1 -0.21 0.11 -0.21 0.04 0.02 0.03 0.00 -0.27 0.10 14 1 0.00 0.19 0.08 -0.01 0.00 -0.03 0.03 -0.09 0.06 15 6 -0.02 0.03 0.11 0.01 -0.01 -0.02 -0.07 0.02 -0.01 16 1 0.16 -0.08 -0.07 -0.06 0.03 0.01 -0.24 0.10 -0.10 17 1 -0.29 -0.03 0.11 0.12 -0.02 0.00 0.15 -0.04 0.04 18 6 0.05 -0.05 -0.07 -0.04 0.10 -0.08 0.01 0.10 0.10 19 1 0.10 -0.17 -0.09 -0.10 -0.28 0.10 -0.10 0.36 0.12 20 1 0.13 -0.01 -0.03 0.21 0.31 0.14 -0.14 -0.02 -0.02 21 6 -0.08 0.00 0.02 0.04 -0.08 0.12 0.02 -0.03 -0.08 22 1 -0.21 -0.04 0.01 0.05 -0.01 -0.30 0.11 -0.01 -0.04 23 1 -0.24 -0.06 0.00 0.05 0.28 0.29 0.11 0.03 -0.05 24 6 0.02 0.09 0.02 -0.02 0.08 -0.14 -0.07 0.07 0.06 25 1 0.07 0.16 0.14 0.09 -0.18 0.14 -0.13 0.13 -0.10 26 1 -0.01 0.14 0.06 -0.31 0.37 0.03 0.17 0.12 0.08 27 7 0.00 -0.12 0.00 0.02 -0.06 0.04 0.07 -0.06 -0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1197.0157 1234.5849 1253.2098 Red. masses -- 1.4758 1.3553 1.4883 Frc consts -- 1.2459 1.2171 1.3772 IR Inten -- 3.3018 42.6385 23.7603 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.01 -0.02 0.00 -0.04 -0.03 -0.08 0.09 0.02 2 6 0.01 -0.09 0.01 0.03 0.03 0.01 -0.02 -0.03 -0.03 3 6 -0.01 0.04 -0.05 0.01 0.00 0.02 0.01 -0.01 0.00 4 1 0.06 -0.18 0.00 0.14 -0.21 0.10 -0.20 0.30 -0.13 5 1 -0.06 0.10 0.01 -0.15 0.26 -0.11 0.08 -0.13 0.06 6 6 0.02 0.01 0.02 0.00 0.00 -0.04 -0.02 0.00 0.05 7 1 -0.30 0.05 -0.20 0.20 -0.02 0.12 0.04 0.00 0.00 8 1 0.41 -0.05 0.22 0.00 0.05 -0.05 -0.18 -0.06 -0.01 9 6 -0.03 -0.02 0.02 0.01 0.01 0.04 0.02 -0.01 -0.06 10 1 0.06 0.01 -0.02 -0.06 -0.16 -0.03 -0.09 0.04 0.04 11 1 0.15 0.25 -0.01 -0.05 0.05 -0.01 0.09 -0.10 0.01 12 6 0.02 0.00 -0.07 -0.01 -0.02 -0.02 0.00 0.01 0.04 13 1 -0.16 0.37 -0.27 -0.02 -0.11 0.01 0.06 0.19 -0.02 14 1 0.08 -0.27 0.22 -0.04 0.14 -0.07 -0.01 0.02 -0.03 15 6 0.03 0.01 0.09 0.01 0.02 0.00 0.04 -0.02 -0.02 16 1 0.06 -0.02 -0.07 -0.02 0.03 -0.06 0.28 -0.12 0.11 17 1 -0.20 -0.05 0.10 0.03 -0.06 0.05 -0.12 0.06 -0.07 18 6 0.01 0.02 0.04 -0.05 -0.02 0.08 0.04 -0.07 0.03 19 1 0.08 0.06 -0.04 0.02 0.07 -0.02 0.03 0.19 -0.03 20 1 -0.04 -0.03 -0.02 0.00 -0.25 -0.12 0.06 -0.27 -0.16 21 6 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.03 0.00 -0.04 22 1 -0.06 -0.04 -0.05 -0.42 -0.10 -0.03 -0.07 -0.02 0.01 23 1 0.07 0.02 -0.01 0.55 0.10 0.03 0.23 0.01 -0.04 24 6 -0.04 0.02 0.01 -0.03 -0.02 -0.07 0.01 0.04 -0.01 25 1 -0.07 -0.01 -0.06 0.02 0.07 0.05 -0.03 -0.34 -0.11 26 1 0.04 0.07 0.03 -0.06 0.23 0.06 0.01 0.43 0.20 27 7 0.04 0.02 0.00 -0.03 0.01 0.02 0.03 -0.04 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1259.8177 1271.9864 1287.7531 Red. masses -- 1.8027 1.2916 1.5113 Frc consts -- 1.6857 1.2313 1.4766 IR Inten -- 23.0282 4.0678 24.4114 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 -0.01 -0.07 0.05 0.01 0.00 -0.08 0.05 0.03 2 6 -0.03 0.06 0.03 0.04 0.02 -0.01 0.03 0.06 0.02 3 6 -0.01 -0.01 -0.04 -0.01 -0.02 -0.01 -0.05 -0.02 0.00 4 1 0.05 -0.11 0.00 -0.13 0.26 -0.09 0.19 -0.18 0.15 5 1 0.17 -0.31 0.10 0.15 -0.28 0.07 0.00 -0.08 -0.09 6 6 0.01 -0.01 0.01 0.01 0.01 0.04 0.07 0.01 -0.06 7 1 -0.27 0.02 -0.12 -0.13 0.03 -0.10 -0.23 0.04 -0.11 8 1 0.15 -0.02 0.07 -0.10 -0.05 0.01 0.11 0.08 -0.06 9 6 -0.03 0.00 0.01 -0.01 -0.02 -0.05 -0.04 -0.03 0.03 10 1 0.12 0.15 0.00 0.07 0.18 0.03 0.39 0.34 -0.02 11 1 0.02 0.05 0.01 0.05 -0.09 0.01 -0.36 -0.29 -0.01 12 6 0.03 0.01 0.00 0.01 0.02 0.04 0.01 0.07 0.01 13 1 -0.04 -0.02 -0.01 0.03 0.19 -0.02 0.05 -0.11 0.09 14 1 0.05 -0.12 0.10 0.03 -0.14 0.07 0.05 -0.17 0.11 15 6 -0.10 0.01 0.03 -0.03 -0.02 0.01 0.02 -0.06 -0.03 16 1 -0.18 0.05 -0.01 0.01 -0.03 0.06 -0.17 0.05 0.08 17 1 -0.14 0.08 -0.02 -0.20 0.13 -0.08 0.32 -0.04 -0.01 18 6 0.01 -0.02 0.00 -0.05 -0.03 0.01 0.00 -0.03 0.01 19 1 -0.32 0.35 0.24 0.10 -0.20 -0.09 0.11 -0.09 -0.09 20 1 0.15 -0.19 -0.14 -0.08 0.04 0.07 0.00 -0.07 -0.04 21 6 -0.05 0.01 0.04 0.06 0.03 0.02 -0.01 0.00 -0.02 22 1 0.08 0.05 0.07 -0.41 -0.10 -0.03 -0.02 -0.01 -0.01 23 1 0.17 0.05 0.06 0.21 0.04 0.03 0.05 -0.01 -0.03 24 6 0.06 -0.01 -0.05 -0.05 -0.01 -0.03 -0.01 0.01 0.00 25 1 0.09 -0.26 0.03 0.01 0.44 0.14 -0.01 -0.01 0.00 26 1 -0.11 0.21 0.07 -0.01 -0.20 -0.13 0.03 0.15 0.07 27 7 -0.07 -0.03 0.02 0.02 0.00 -0.01 0.03 -0.03 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1312.2414 1329.0304 1333.1548 Red. masses -- 1.1888 9.2395 1.2329 Frc consts -- 1.2061 9.6154 1.2911 IR Inten -- 9.3849 296.7812 24.7368 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.02 -0.02 0.00 0.02 0.06 -0.04 0.01 2 6 0.01 0.03 0.00 -0.05 0.02 0.01 0.01 0.04 0.01 3 6 0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 4 1 0.04 -0.03 0.05 -0.02 -0.01 -0.03 0.02 -0.01 0.00 5 1 -0.14 0.24 -0.12 0.08 -0.13 0.08 0.06 -0.10 0.04 6 6 0.00 0.04 -0.01 -0.04 0.00 0.01 -0.01 0.00 0.01 7 1 0.34 0.00 0.10 0.13 -0.02 0.07 0.05 0.00 0.03 8 1 -0.37 0.01 -0.17 0.01 -0.05 0.05 -0.02 -0.02 0.01 9 6 0.04 -0.06 -0.05 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.09 0.09 0.00 -0.08 -0.11 -0.01 -0.01 -0.01 0.00 11 1 0.05 -0.16 0.00 0.16 0.15 0.00 0.08 0.08 0.00 12 6 -0.02 0.02 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 13 1 -0.02 0.44 -0.16 -0.04 0.00 -0.04 -0.02 0.02 -0.02 14 1 0.06 -0.44 0.16 0.00 -0.04 0.00 0.00 -0.01 -0.01 15 6 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 -0.23 0.09 -0.05 -0.10 0.05 -0.06 -0.17 0.06 -0.07 17 1 -0.05 0.00 0.04 0.26 -0.10 0.07 -0.05 0.05 -0.01 18 6 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 19 1 -0.05 0.07 0.05 0.12 -0.12 -0.09 0.26 -0.32 -0.19 20 1 0.06 -0.03 -0.04 -0.15 0.15 0.13 -0.37 0.34 0.28 21 6 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 0.04 -0.07 22 1 0.11 0.03 0.02 -0.06 -0.01 0.01 0.01 0.02 0.03 23 1 -0.07 0.00 0.01 0.14 0.03 -0.01 0.01 -0.11 -0.15 24 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 -0.03 0.01 25 1 0.02 0.00 0.02 -0.01 0.14 0.05 -0.05 -0.27 -0.14 26 1 0.00 0.01 0.01 0.03 0.24 0.10 0.10 0.42 0.24 27 7 -0.02 0.00 0.00 0.04 -0.07 0.01 -0.03 -0.02 0.02 28 6 0.00 0.00 0.00 -0.12 -0.10 0.04 0.01 0.00 0.00 29 8 0.00 0.00 0.00 0.38 -0.32 0.10 -0.02 0.02 0.00 30 8 0.00 0.00 0.00 -0.26 0.42 -0.14 0.01 -0.02 0.01 49 50 51 A A A Frequencies -- 1343.9988 1368.9785 1380.3563 Red. masses -- 1.2806 1.3938 1.4741 Frc consts -- 1.3629 1.5391 1.6548 IR Inten -- 20.1615 94.1877 8.0140 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.03 0.02 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 2 6 0.03 0.08 0.00 0.04 0.01 0.00 0.00 0.00 0.02 3 6 0.00 -0.02 -0.02 0.01 -0.02 0.00 -0.07 0.14 -0.04 4 1 -0.06 0.16 -0.06 -0.05 0.07 -0.03 0.31 -0.31 0.21 5 1 0.15 -0.29 0.13 -0.01 0.02 -0.03 0.27 -0.44 0.28 6 6 -0.04 0.01 0.02 0.01 0.00 0.01 -0.02 -0.04 -0.02 7 1 0.10 -0.01 0.06 -0.12 0.01 -0.07 0.32 -0.08 0.23 8 1 -0.01 -0.09 0.07 0.02 0.00 0.01 -0.09 0.06 -0.08 9 6 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.02 10 1 -0.10 -0.14 -0.01 0.00 0.04 0.01 0.10 0.10 -0.01 11 1 0.30 0.32 0.00 -0.05 -0.03 0.00 0.00 -0.09 0.02 12 6 0.00 -0.02 -0.05 0.00 -0.01 0.02 0.00 -0.04 0.04 13 1 -0.10 -0.02 -0.09 0.03 0.00 0.02 0.02 0.16 -0.04 14 1 0.01 -0.06 0.01 -0.02 0.12 -0.04 -0.04 0.19 -0.09 15 6 0.01 -0.01 0.01 0.02 0.01 0.00 0.03 0.01 0.00 16 1 -0.36 0.16 -0.12 0.14 -0.05 0.01 0.04 0.01 -0.04 17 1 0.47 -0.18 0.13 -0.22 0.07 -0.05 -0.22 0.07 -0.05 18 6 0.00 0.00 0.00 -0.03 0.07 0.03 -0.01 0.04 0.02 19 1 0.03 -0.02 -0.02 0.20 -0.13 -0.15 0.05 -0.02 -0.03 20 1 0.12 -0.14 -0.11 0.22 -0.15 -0.15 0.09 -0.07 -0.07 21 6 -0.03 -0.01 0.01 -0.08 -0.02 -0.01 0.00 -0.02 0.00 22 1 0.09 0.02 0.01 0.48 0.13 0.09 0.05 -0.01 -0.03 23 1 0.03 0.02 0.03 -0.01 0.02 0.01 -0.01 0.03 0.02 24 6 0.00 0.00 -0.01 -0.01 -0.11 -0.04 -0.01 0.03 0.01 25 1 0.04 0.16 0.10 0.12 0.42 0.27 -0.02 -0.02 -0.01 26 1 0.03 0.01 0.00 0.14 0.31 0.18 0.00 -0.07 -0.04 27 7 0.03 -0.02 -0.01 -0.02 0.03 0.01 0.04 -0.02 -0.01 28 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 30 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1394.3920 1397.1970 1412.7818 Red. masses -- 1.4373 1.3932 1.4692 Frc consts -- 1.6465 1.6024 1.7277 IR Inten -- 3.6454 1.5500 6.5787 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 3 6 0.02 -0.02 0.00 0.05 -0.04 0.02 -0.02 -0.03 0.01 4 1 -0.06 0.08 -0.05 -0.17 0.17 -0.13 0.03 -0.01 0.03 5 1 0.01 -0.01 -0.01 -0.03 0.10 -0.03 -0.11 0.14 -0.13 6 6 -0.04 0.01 -0.02 -0.11 0.03 -0.06 0.11 0.00 0.04 7 1 0.09 0.00 0.02 0.33 0.00 0.08 -0.33 0.05 -0.19 8 1 0.17 -0.02 0.08 0.47 -0.05 0.22 -0.32 0.06 -0.17 9 6 -0.02 -0.01 0.00 -0.02 -0.04 0.02 -0.07 -0.01 -0.03 10 1 0.14 0.15 0.01 0.35 0.34 0.02 0.04 0.20 0.02 11 1 -0.02 0.01 -0.01 -0.07 0.00 -0.02 0.13 0.14 0.01 12 6 0.01 -0.03 0.02 0.01 -0.04 0.04 0.03 -0.11 0.05 13 1 0.00 0.08 -0.03 0.02 0.14 -0.03 -0.12 0.24 -0.14 14 1 -0.03 0.16 -0.06 -0.04 0.24 -0.07 -0.09 0.49 -0.26 15 6 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.01 16 1 -0.07 0.04 -0.04 -0.12 0.06 -0.09 -0.26 0.14 -0.18 17 1 -0.04 0.01 -0.01 -0.08 0.08 -0.05 0.01 0.03 -0.01 18 6 -0.03 0.00 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 19 1 -0.22 0.14 0.14 0.06 -0.02 -0.03 -0.02 0.03 0.02 20 1 0.17 -0.12 -0.11 -0.06 0.05 0.04 -0.03 0.03 0.02 21 6 0.15 0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 0.00 22 1 -0.24 -0.06 -0.02 0.08 0.02 0.00 -0.01 -0.01 -0.01 23 1 -0.66 -0.19 -0.09 0.24 0.08 0.04 0.06 0.02 0.01 24 6 -0.05 -0.06 -0.01 0.02 0.03 0.01 0.01 0.02 0.01 25 1 -0.05 0.00 -0.02 0.01 -0.04 -0.02 -0.01 -0.06 -0.04 26 1 0.14 0.29 0.16 -0.07 -0.16 -0.08 -0.05 -0.08 -0.05 27 7 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 1422.0459 1431.0710 1434.3673 Red. masses -- 1.5045 1.6081 1.4624 Frc consts -- 1.7925 1.9404 1.7727 IR Inten -- 11.6295 47.3505 22.0370 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.01 0.00 -0.04 -0.02 0.05 -0.01 0.00 2 6 -0.01 -0.01 0.00 0.03 0.09 0.01 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.00 4 1 -0.01 -0.03 -0.01 -0.12 0.08 -0.09 0.02 0.01 0.02 5 1 0.06 -0.08 0.04 0.03 -0.06 -0.07 -0.04 0.06 0.00 6 6 -0.03 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 7 1 -0.12 -0.03 -0.05 -0.22 0.01 -0.08 0.08 0.01 0.00 8 1 0.18 0.07 0.05 0.10 -0.03 0.06 -0.06 0.00 -0.03 9 6 0.08 0.11 -0.01 0.06 0.07 0.00 -0.06 -0.05 -0.01 10 1 -0.13 -0.11 -0.02 -0.21 -0.17 0.03 0.20 0.18 -0.03 11 1 -0.35 -0.44 0.02 -0.24 -0.18 -0.03 0.19 0.10 0.04 12 6 0.00 -0.11 0.04 -0.03 -0.01 0.00 0.05 -0.02 0.01 13 1 -0.07 0.47 -0.22 0.03 0.05 -0.01 -0.06 0.13 -0.08 14 1 -0.02 0.02 -0.02 -0.02 -0.06 0.00 0.05 0.05 0.05 15 6 -0.06 0.06 -0.02 0.03 -0.01 0.02 -0.12 0.07 -0.04 16 1 0.01 0.03 0.03 -0.15 0.07 -0.09 0.49 -0.21 0.22 17 1 0.31 -0.26 0.18 -0.15 0.09 -0.05 0.36 -0.29 0.18 18 6 0.02 -0.03 -0.02 -0.08 0.07 0.06 -0.06 0.04 0.04 19 1 -0.03 0.04 0.03 0.21 -0.23 -0.16 0.18 -0.20 -0.15 20 1 -0.10 0.11 0.09 0.27 -0.28 -0.22 0.16 -0.16 -0.11 21 6 -0.01 0.02 0.00 0.04 -0.04 -0.01 0.02 -0.01 -0.01 22 1 -0.01 0.01 0.04 0.01 -0.04 -0.11 0.02 -0.01 -0.06 23 1 0.05 0.00 0.00 -0.11 -0.02 -0.01 -0.06 -0.04 -0.03 24 6 -0.01 -0.03 -0.02 0.02 0.08 0.05 0.01 0.02 0.02 25 1 0.03 0.11 0.07 -0.09 -0.34 -0.22 -0.04 -0.17 -0.10 26 1 0.03 0.09 0.05 -0.09 -0.23 -0.11 -0.02 -0.07 -0.02 27 7 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.03 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 29 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 30 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1495.0772 1500.3420 1506.8904 Red. masses -- 1.1550 1.1923 1.1111 Frc consts -- 1.5211 1.5813 1.4865 IR Inten -- 28.0461 1.3077 10.7641 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.04 -0.01 0.03 0.05 0.01 -0.02 -0.02 -0.01 2 6 0.00 0.05 0.01 0.00 -0.06 -0.01 0.00 0.03 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.02 4 1 -0.11 -0.08 -0.06 0.24 0.21 0.13 -0.17 -0.10 -0.08 5 1 0.06 -0.06 -0.14 -0.13 0.10 0.32 0.09 -0.08 -0.19 6 6 0.01 0.00 0.01 -0.02 -0.03 0.03 -0.03 -0.03 0.05 7 1 0.00 0.00 -0.08 0.18 -0.02 -0.37 0.23 -0.01 -0.47 8 1 -0.03 0.07 -0.03 0.06 0.42 -0.08 0.07 0.50 -0.09 9 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.01 10 1 -0.08 0.05 0.07 0.01 -0.05 -0.04 0.14 -0.14 -0.18 11 1 -0.02 0.11 -0.06 0.03 -0.03 0.03 0.19 -0.12 0.15 12 6 -0.04 -0.03 -0.05 -0.02 -0.01 -0.02 0.01 0.02 0.01 13 1 0.60 0.12 0.09 0.23 0.04 0.04 -0.17 -0.08 0.00 14 1 -0.02 0.29 0.57 -0.01 0.09 0.22 0.01 -0.08 -0.17 15 6 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.02 0.01 -0.02 16 1 0.03 0.01 0.14 -0.06 -0.03 -0.27 -0.02 0.05 0.19 17 1 -0.06 -0.13 0.06 0.18 0.22 -0.09 -0.16 -0.14 0.05 18 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 19 1 -0.08 -0.03 0.11 0.08 0.03 -0.12 -0.04 -0.04 0.06 20 1 -0.15 0.01 -0.02 0.16 -0.02 0.02 -0.09 -0.01 -0.03 21 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 22 1 -0.01 -0.02 0.08 0.01 0.03 -0.14 -0.01 -0.03 0.12 23 1 -0.01 0.08 0.04 0.03 -0.14 -0.06 -0.03 0.12 0.05 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 25 1 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 26 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 27 7 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1513.3957 1516.3328 1521.7453 Red. masses -- 1.1254 1.1022 1.1403 Frc consts -- 1.5187 1.4932 1.5557 IR Inten -- 30.4057 15.3438 17.4869 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.00 0.01 0.01 0.00 0.03 0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 3 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 4 1 0.26 0.28 0.12 0.03 -0.01 0.02 -0.11 -0.12 -0.05 5 1 -0.15 0.11 0.34 -0.01 0.01 0.03 0.04 0.00 -0.15 6 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 7 1 -0.11 0.01 0.10 0.09 -0.01 -0.13 -0.04 0.01 0.09 8 1 0.01 -0.14 0.04 0.01 0.16 -0.04 -0.02 -0.10 0.02 9 6 -0.03 0.04 0.00 0.04 -0.04 0.00 -0.02 0.02 0.00 10 1 0.16 -0.17 -0.24 -0.23 0.22 0.32 0.13 -0.12 -0.18 11 1 0.18 -0.22 0.19 -0.28 0.26 -0.26 0.16 -0.14 0.15 12 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 13 1 0.05 0.01 0.01 -0.11 0.00 -0.03 0.11 0.02 0.02 14 1 -0.01 0.02 0.04 0.01 -0.07 -0.09 -0.01 0.06 0.10 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.01 16 1 0.06 -0.03 -0.03 0.06 -0.05 -0.11 -0.07 0.01 -0.09 17 1 -0.03 0.03 -0.01 0.11 0.09 -0.03 0.06 0.08 -0.04 18 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.02 0.01 19 1 -0.08 -0.12 0.13 0.01 -0.06 -0.01 0.12 0.13 -0.19 20 1 -0.17 -0.05 -0.08 -0.01 -0.03 -0.03 0.21 0.07 0.10 21 6 0.01 -0.02 -0.04 0.02 -0.02 -0.05 0.01 -0.01 -0.02 22 1 -0.04 -0.09 0.38 -0.06 -0.11 0.44 -0.03 -0.04 0.14 23 1 -0.11 0.35 0.16 -0.13 0.40 0.18 -0.03 0.14 0.06 24 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.03 -0.03 25 1 -0.02 0.01 -0.07 0.03 -0.09 0.09 0.14 -0.31 0.41 26 1 -0.07 0.02 0.01 0.12 0.00 -0.01 0.51 -0.09 -0.09 27 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1529.5848 1546.1364 1565.8271 Red. masses -- 1.2615 1.0951 1.5608 Frc consts -- 1.7389 1.5425 2.2547 IR Inten -- 35.5604 16.5826 64.5113 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.06 -0.01 -0.01 -0.02 -0.01 -0.07 -0.11 -0.02 2 6 0.00 0.08 0.01 0.01 0.02 0.00 -0.02 0.13 0.03 3 6 0.00 -0.05 -0.03 0.00 -0.02 -0.02 0.01 -0.03 0.00 4 1 0.22 0.24 0.10 0.13 0.14 0.06 -0.07 -0.05 -0.05 5 1 -0.13 0.08 0.28 -0.06 0.04 0.16 0.02 -0.03 -0.09 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.01 0.00 -0.09 -0.01 0.00 -0.01 -0.02 0.00 -0.06 8 1 0.02 0.06 0.00 0.01 0.01 0.00 0.00 0.04 0.00 9 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.08 0.06 0.10 -0.04 0.03 0.05 0.02 -0.02 -0.03 11 1 -0.10 0.08 -0.09 -0.04 0.05 -0.04 0.02 -0.04 0.03 12 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 1 -0.08 -0.02 -0.01 0.01 -0.03 0.01 -0.04 0.01 -0.01 14 1 0.01 -0.04 -0.07 0.00 0.01 0.01 0.01 -0.04 -0.02 15 6 0.01 0.02 -0.01 0.02 0.01 -0.03 -0.03 0.02 0.04 16 1 0.10 -0.01 0.15 -0.12 0.11 0.34 0.45 -0.26 -0.41 17 1 -0.14 -0.12 0.05 -0.22 -0.29 0.11 0.22 0.36 -0.12 18 6 0.04 0.02 0.00 -0.04 -0.04 0.00 0.00 -0.02 0.00 19 1 -0.09 -0.03 0.14 0.14 0.43 -0.30 -0.04 0.36 -0.07 20 1 -0.18 0.00 -0.03 0.37 0.26 0.30 0.11 0.24 0.24 21 6 -0.02 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.02 0.06 -0.24 -0.01 -0.03 0.09 0.00 0.01 -0.03 23 1 0.10 -0.21 -0.09 -0.02 0.09 0.04 0.02 -0.02 -0.01 24 6 -0.04 0.03 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 25 1 0.12 -0.26 0.37 -0.03 0.04 -0.10 -0.02 0.09 -0.07 26 1 0.44 -0.10 -0.09 -0.11 0.01 0.01 -0.09 0.03 0.02 27 7 0.02 -0.02 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 8 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 -- 1673.1559 2222.4033 3036.1408 Red. masses -- 5.5396 12.8061 1.0724 Frc consts -- 9.1369 37.2660 5.8242 IR Inten -- 771.2014 1152.3577 77.2515 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.49 -0.04 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.12 0.10 -0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 5 1 0.21 -0.32 -0.08 0.02 -0.03 -0.05 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 -0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.14 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.13 0.28 0.06 0.00 0.00 0.00 0.03 0.01 0.03 20 1 -0.07 0.20 0.19 0.00 0.00 0.00 0.00 0.06 -0.07 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 -0.05 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.04 -0.07 24 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.07 25 1 0.03 -0.33 0.07 -0.02 -0.04 0.00 0.16 0.01 -0.09 26 1 0.12 -0.19 -0.12 0.01 -0.01 0.00 0.02 -0.45 0.86 27 7 -0.31 0.11 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 28 6 -0.03 -0.03 0.00 -0.56 0.64 -0.21 0.00 0.00 0.00 29 8 0.03 -0.01 0.00 0.26 -0.20 0.06 0.00 0.00 0.00 30 8 -0.01 0.03 -0.01 0.16 -0.28 0.09 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3044.0875 3057.3287 3060.2427 Red. masses -- 1.0653 1.0617 1.0635 Frc consts -- 5.8162 5.8468 5.8683 IR Inten -- 55.1319 88.0742 42.9234 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 -0.01 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.02 -0.01 -0.05 -0.01 0.01 0.02 -0.01 0.01 0.03 9 6 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 10 1 -0.20 0.19 -0.34 0.00 0.00 0.00 -0.07 0.06 -0.10 11 1 -0.34 0.31 0.76 0.00 0.00 0.01 0.05 -0.04 -0.10 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.06 13 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 0.29 0.72 14 1 0.12 0.01 -0.01 0.01 0.00 0.00 0.55 0.07 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.04 0.00 -0.03 -0.05 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 18 6 0.00 0.00 0.00 0.04 0.05 -0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.34 -0.09 -0.35 0.01 0.00 0.01 20 1 0.00 0.01 -0.01 -0.05 -0.57 0.64 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 0.00 -0.04 0.08 0.00 0.01 -0.01 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3062.3581 3083.5837 3085.5747 Red. masses -- 1.0640 1.0712 1.0688 Frc consts -- 5.8788 6.0010 5.9952 IR Inten -- 35.8520 2.1790 12.9193 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 -0.01 0.00 0.01 0.02 -0.01 -0.06 -0.01 0.00 0.01 4 1 0.07 0.00 -0.11 -0.40 0.02 0.67 0.11 -0.01 -0.17 5 1 0.00 0.00 0.00 0.13 0.08 0.01 -0.03 -0.02 0.00 6 6 0.03 0.02 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.52 -0.04 -0.01 -0.18 -0.01 0.00 0.05 0.00 8 1 -0.32 0.23 0.72 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.08 -0.12 -0.02 0.02 -0.04 0.00 0.00 0.00 11 1 0.03 -0.03 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.04 -0.01 0.02 0.05 0.00 0.00 0.01 14 1 -0.04 0.00 0.00 -0.12 -0.02 0.01 0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 0.12 0.24 -0.02 0.01 0.03 0.00 17 1 0.00 0.01 0.03 0.03 -0.21 -0.40 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 19 1 0.01 0.00 0.01 -0.05 -0.02 -0.05 -0.20 -0.06 -0.20 20 1 0.00 0.02 -0.02 0.01 0.05 -0.05 0.02 0.11 -0.12 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 22 1 0.00 0.00 0.00 -0.02 0.06 0.01 -0.11 0.40 0.05 23 1 0.00 0.00 0.00 0.00 -0.06 0.12 0.01 -0.38 0.72 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 -0.03 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3088.9768 3097.9890 3105.9209 Red. masses -- 1.0674 1.0956 1.0990 Frc consts -- 6.0007 6.1955 6.2463 IR Inten -- 95.2042 76.9515 59.1021 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 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.26 0.01 0.42 0.02 0.00 -0.03 0.02 0.00 -0.03 5 1 0.09 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.13 -0.01 -0.02 -0.20 -0.01 0.00 -0.03 0.00 8 1 0.01 0.00 -0.02 -0.04 0.03 0.09 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 -0.02 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.03 0.05 0.41 -0.40 0.64 0.02 -0.02 0.04 11 1 0.00 0.00 -0.01 -0.15 0.14 0.31 -0.02 0.02 0.04 12 6 -0.02 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 13 1 0.03 -0.05 -0.11 -0.02 0.02 0.05 -0.03 0.05 0.12 14 1 0.19 0.03 -0.02 0.21 0.03 -0.02 -0.19 -0.03 0.02 15 6 0.02 0.01 -0.05 0.00 0.00 0.01 0.00 0.01 0.01 16 1 -0.19 -0.39 0.03 0.01 0.03 0.00 -0.01 -0.02 0.00 17 1 -0.05 0.31 0.58 0.01 -0.06 -0.10 0.01 -0.04 -0.08 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 -0.07 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.56 0.16 0.53 20 1 0.00 -0.05 0.05 0.00 0.02 -0.02 -0.04 -0.29 0.31 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 22 1 -0.02 0.09 0.01 0.00 -0.01 0.00 -0.07 0.24 0.03 23 1 0.00 -0.06 0.12 0.00 0.00 0.00 0.00 -0.11 0.21 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.02 26 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3110.2124 3113.2162 3139.8838 Red. masses -- 1.1011 1.1016 1.1034 Frc consts -- 6.2758 6.2906 6.4096 IR Inten -- 50.3436 131.1118 41.7114 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 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.05 0.00 0.09 -0.09 0.00 0.15 -0.01 0.00 0.02 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 6 6 0.01 -0.05 -0.03 0.01 -0.06 -0.03 0.00 0.00 0.00 7 1 0.04 0.49 0.02 0.05 0.61 0.03 0.00 -0.01 0.00 8 1 -0.13 0.08 0.29 -0.18 0.11 0.39 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.02 0.02 -0.03 0.05 -0.05 0.08 0.01 -0.01 0.02 11 1 0.01 -0.02 -0.03 -0.08 0.08 0.18 0.00 0.00 0.01 12 6 -0.06 0.01 0.04 0.04 0.00 -0.03 0.00 0.00 -0.01 13 1 0.11 -0.16 -0.39 -0.08 0.12 0.29 -0.02 0.02 0.06 14 1 0.58 0.08 -0.05 -0.42 -0.06 0.04 0.04 0.01 0.00 15 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.03 -0.08 -0.03 16 1 0.05 0.09 -0.01 -0.04 -0.09 0.01 0.37 0.75 -0.08 17 1 0.01 -0.09 -0.16 -0.01 0.07 0.13 -0.04 0.23 0.46 18 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 19 1 0.12 0.03 0.12 -0.07 -0.02 -0.06 0.05 0.01 0.04 20 1 -0.01 -0.05 0.06 0.00 0.02 -0.03 0.00 -0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.04 0.01 0.01 -0.02 0.00 -0.01 0.04 0.01 23 1 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3146.6735 3155.8855 3213.4690 Red. masses -- 1.1027 1.0915 1.0899 Frc consts -- 6.4329 6.4050 6.6313 IR Inten -- 54.4522 33.9986 5.7226 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 -0.07 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.15 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.54 0.12 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 0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.08 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.02 -0.09 0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.23 0.82 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.21 -0.42 0.00 0.03 -0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.08 -0.01 0.04 0.00 0.00 0.00 25 1 -0.03 0.00 0.01 0.90 0.00 -0.37 0.00 0.00 0.00 26 1 0.00 0.02 -0.05 -0.02 0.08 -0.15 0.00 0.00 0.00 27 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 8 and mass 15.99491 Molecular mass: 196.12118 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1769.605613299.384624681.92928 X 0.99904 -0.04369 0.00130 Y 0.04368 0.99901 0.00843 Z -0.00167 -0.00837 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04895 0.02625 0.01850 Rotational constants (GHZ): 1.01986 0.54699 0.38547 1 imaginary frequencies ignored. Zero-point vibrational energy 689730.3 (Joules/Mol) 164.84951 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.34 51.21 99.53 136.69 201.80 (Kelvin) 258.52 349.37 371.04 440.41 464.27 518.52 550.49 593.86 645.33 694.49 729.17 755.85 774.83 939.27 987.43 1027.65 1039.40 1176.09 1237.51 1250.67 1278.41 1310.89 1339.10 1361.70 1423.94 1453.23 1483.34 1496.56 1588.73 1618.11 1628.16 1645.57 1659.84 1722.24 1776.29 1803.09 1812.59 1830.10 1852.79 1888.02 1912.18 1918.11 1933.71 1969.65 1986.02 2006.22 2010.25 2032.68 2046.00 2058.99 2063.73 2151.08 2158.65 2168.08 2177.44 2181.66 2189.45 2200.73 2224.54 2252.87 2407.30 3197.54 4368.32 4379.76 4398.81 4403.00 4406.04 4436.58 4439.45 4444.34 4457.31 4468.72 4474.90 4479.22 4517.59 4527.36 4540.61 4623.46 Zero-point correction= 0.262704 (Hartree/Particle) Thermal correction to Energy= 0.275298 Thermal correction to Enthalpy= 0.276242 Thermal correction to Gibbs Free Energy= 0.222011 Sum of electronic and zero-point Energies= -650.249406 Sum of electronic and thermal Energies= -650.236812 Sum of electronic and thermal Enthalpies= -650.235868 Sum of electronic and thermal Free Energies= -650.290099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.752 47.987 114.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.726 Rotational 0.889 2.981 31.681 Vibrational 170.975 42.025 40.733 Vibration 1 0.593 1.985 6.402 Vibration 2 0.594 1.982 5.491 Vibration 3 0.598 1.969 4.177 Vibration 4 0.603 1.953 3.554 Vibration 5 0.615 1.913 2.800 Vibration 6 0.629 1.867 2.332 Vibration 7 0.659 1.775 1.782 Vibration 8 0.667 1.749 1.676 Vibration 9 0.696 1.662 1.383 Vibration 10 0.708 1.630 1.296 Vibration 11 0.735 1.554 1.120 Vibration 12 0.752 1.507 1.029 Vibration 13 0.777 1.443 0.917 Vibration 14 0.808 1.364 0.800 Vibration 15 0.839 1.288 0.703 Vibration 16 0.862 1.235 0.641 Vibration 17 0.880 1.194 0.598 Vibration 18 0.894 1.165 0.568 Q Log10(Q) Ln(Q) Total Bot 0.762430-102 -102.117800 -235.134924 Total V=0 0.521898D+19 18.717585 43.098833 Vib (Bot) 0.377350-116 -116.423256 -268.074453 Vib (Bot) 1 0.921487D+01 0.964489 2.220819 Vib (Bot) 2 0.581534D+01 0.764575 1.760500 Vib (Bot) 3 0.298173D+01 0.474469 1.092505 Vib (Bot) 4 0.216221D+01 0.334898 0.771130 Vib (Bot) 5 0.144963D+01 0.161256 0.371307 Vib (Bot) 6 0.111796D+01 0.048428 0.111510 Vib (Bot) 7 0.806459D+00 -0.093418 -0.215102 Vib (Bot) 8 0.753956D+00 -0.122654 -0.282421 Vib (Bot) 9 0.619146D+00 -0.208207 -0.479414 Vib (Bot) 10 0.581620D+00 -0.235360 -0.541937 Vib (Bot) 11 0.508460D+00 -0.293743 -0.676368 Vib (Bot) 12 0.471698D+00 -0.326336 -0.751416 Vib (Bot) 13 0.427749D+00 -0.368811 -0.849218 Vib (Bot) 14 0.382787D+00 -0.417042 -0.960276 Vib (Bot) 15 0.345681D+00 -0.461325 -1.062239 Vib (Bot) 16 0.322334D+00 -0.491694 -1.132168 Vib (Bot) 17 0.305745D+00 -0.514641 -1.185004 Vib (Bot) 18 0.294606D+00 -0.530759 -1.222117 Vib (V=0) 0.258303D+05 4.412130 10.159305 Vib (V=0) 1 0.972843D+01 0.988043 2.275052 Vib (V=0) 2 0.633680D+01 0.801870 1.846374 Vib (V=0) 3 0.352337D+01 0.546958 1.259417 Vib (V=0) 4 0.271927D+01 0.434452 1.000362 Vib (V=0) 5 0.203343D+01 0.308230 0.709726 Vib (V=0) 6 0.172468D+01 0.236709 0.545043 Vib (V=0) 7 0.144888D+01 0.161033 0.370792 Vib (V=0) 8 0.140468D+01 0.147578 0.339811 Vib (V=0) 9 0.129583D+01 0.112547 0.259150 Vib (V=0) 10 0.126700D+01 0.102775 0.236648 Vib (V=0) 11 0.121311D+01 0.083902 0.193191 Vib (V=0) 12 0.118739D+01 0.074592 0.171754 Vib (V=0) 13 0.115800D+01 0.063710 0.146698 Vib (V=0) 14 0.112970D+01 0.052964 0.121955 Vib (V=0) 15 0.110786D+01 0.044485 0.102431 Vib (V=0) 16 0.109489D+01 0.039372 0.090658 Vib (V=0) 17 0.108607D+01 0.035858 0.082567 Vib (V=0) 18 0.108034D+01 0.033560 0.077274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107955D+09 8.033242 18.497223 Rotational 0.187160D+07 6.272214 14.442305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001162 -0.000000842 -0.000000378 2 6 0.000000015 0.000001213 0.000000320 3 6 -0.000001979 -0.000001026 0.000001238 4 1 -0.000001665 -0.000001842 0.000001253 5 1 -0.000002997 0.000000908 0.000001230 6 6 -0.000002455 -0.000000455 0.000001602 7 1 -0.000003982 -0.000000544 0.000002439 8 1 -0.000002146 0.000000666 0.000001469 9 6 -0.000002098 -0.000002625 0.000001631 10 1 -0.000002842 -0.000002512 0.000001909 11 1 -0.000002586 -0.000003726 0.000001849 12 6 -0.000000280 -0.000002620 0.000000443 13 1 0.000000044 -0.000001663 0.000000087 14 1 -0.000000137 -0.000004174 0.000000382 15 6 0.000000725 -0.000002597 -0.000000408 16 1 0.000001994 -0.000003400 -0.000001013 17 1 0.000000194 -0.000003693 0.000000189 18 6 0.000002708 -0.000000051 -0.000001567 19 1 0.000002760 -0.000000386 -0.000001703 20 1 0.000003623 -0.000000764 -0.000002113 21 6 0.000002520 0.000002211 -0.000001679 22 1 0.000003884 0.000002537 -0.000002548 23 1 0.000001923 0.000002765 -0.000001465 24 6 0.000002500 0.000002660 -0.000001306 25 1 0.000001305 0.000003431 -0.000001647 26 1 0.000002782 0.000001915 -0.000001702 27 7 -0.000000460 0.000001091 -0.000000966 28 6 -0.000001703 0.000006535 0.000000514 29 8 -0.000002401 0.000006799 -0.000000437 30 8 -0.000000407 0.000000188 0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000002197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002807 RMS 0.000000271 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 --- -0.00875 0.00010 0.00048 0.00149 0.00218 Eigenvalues --- 0.00376 0.00433 0.00448 0.00531 0.00563 Eigenvalues --- 0.00939 0.00989 0.01661 0.01865 0.02245 Eigenvalues --- 0.02321 0.02732 0.03046 0.03438 0.03469 Eigenvalues --- 0.03876 0.03927 0.03951 0.04020 0.04123 Eigenvalues --- 0.04395 0.04479 0.04556 0.04607 0.04928 Eigenvalues --- 0.05070 0.05511 0.05712 0.06170 0.06450 Eigenvalues --- 0.06675 0.07048 0.07623 0.07699 0.07899 Eigenvalues --- 0.08171 0.08870 0.09146 0.09340 0.10273 Eigenvalues --- 0.10685 0.10909 0.11496 0.12957 0.15423 Eigenvalues --- 0.16134 0.16810 0.20235 0.21266 0.22571 Eigenvalues --- 0.23649 0.25781 0.26410 0.26642 0.28014 Eigenvalues --- 0.28655 0.29397 0.29830 0.30756 0.31989 Eigenvalues --- 0.32938 0.33122 0.33283 0.33487 0.33550 Eigenvalues --- 0.33644 0.33917 0.33987 0.34100 0.34160 Eigenvalues --- 0.34375 0.34541 0.34894 0.35215 0.36001 Eigenvalues --- 0.40352 0.48786 0.62207 0.703171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R33 R35 R34 D48 R31 1 0.57663 0.27776 0.27351 -0.27084 0.26882 A72 R9 A67 D115 R32 1 0.24998 0.22525 -0.17259 -0.17048 0.15687 Angle between quadratic step and forces= 84.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017912 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 0.00000 0.00000 0.00000 0.00000 2.56836 R2 2.76574 0.00000 0.00000 0.00000 0.00000 2.76574 R3 2.76987 0.00000 0.00000 0.00001 0.00001 2.76987 R4 2.85138 0.00000 0.00000 0.00000 0.00000 2.85138 R5 2.46439 0.00000 0.00000 0.00001 0.00001 2.46439 R6 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 R7 2.05579 0.00000 0.00000 0.00000 0.00000 2.05579 R8 2.91016 0.00000 0.00000 0.00000 0.00000 2.91016 R9 5.19014 0.00000 0.00000 0.00023 0.00023 5.19037 R10 4.31003 0.00000 0.00000 -0.00006 -0.00006 4.30997 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R12 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R13 2.89280 0.00000 0.00000 0.00000 0.00000 2.89280 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R15 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 R16 2.89185 0.00000 0.00000 0.00000 0.00000 2.89185 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R19 2.89432 0.00000 0.00000 0.00000 0.00000 2.89432 R20 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R23 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R24 2.86919 0.00000 0.00000 0.00000 0.00000 2.86919 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R27 2.87973 0.00000 0.00000 0.00000 0.00000 2.87973 R28 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R29 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 R30 2.75079 0.00000 0.00000 0.00000 0.00000 2.75079 R31 5.24861 0.00000 0.00000 -0.00013 -0.00013 5.24849 R32 4.50726 0.00000 0.00000 -0.00065 -0.00065 4.50661 R33 4.03050 0.00000 0.00000 -0.00001 -0.00001 4.03049 R34 4.93892 0.00000 0.00000 -0.00001 -0.00001 4.93891 R35 5.08723 0.00000 0.00000 0.00001 0.00001 5.08724 R36 2.23693 0.00000 0.00000 0.00000 0.00000 2.23693 R37 2.23789 0.00000 0.00000 0.00001 0.00001 2.23789 A1 2.13984 0.00000 0.00000 0.00000 0.00000 2.13983 A2 2.12757 0.00000 0.00000 0.00001 0.00001 2.12757 A3 2.00746 0.00000 0.00000 -0.00001 -0.00001 2.00746 A4 2.04703 0.00000 0.00000 0.00001 0.00001 2.04703 A5 2.16076 0.00000 0.00000 -0.00001 -0.00001 2.16075 A6 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A7 1.91195 0.00000 0.00000 -0.00001 -0.00001 1.91194 A8 1.86850 0.00000 0.00000 -0.00001 -0.00001 1.86849 A9 1.97875 0.00000 0.00000 0.00001 0.00001 1.97876 A10 1.86420 0.00000 0.00000 0.00000 0.00000 1.86420 A11 1.91919 0.00000 0.00000 0.00000 0.00000 1.91919 A12 1.91721 0.00000 0.00000 0.00001 0.00001 1.91722 A13 2.09493 0.00000 0.00000 -0.00013 -0.00013 2.09480 A14 2.25293 0.00000 0.00000 -0.00015 -0.00015 2.25278 A15 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A16 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A17 1.99968 0.00000 0.00000 0.00000 0.00000 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0.00008 3.11208 D94 -1.05833 0.00000 0.00000 0.00006 0.00006 -1.05827 D95 -2.19247 0.00000 0.00000 0.00037 0.00037 -2.19210 D96 -2.47064 0.00000 0.00000 0.00068 0.00068 -2.46996 D97 1.99899 0.00000 0.00000 0.00036 0.00036 1.99936 D98 1.72083 0.00000 0.00000 0.00067 0.00067 1.72149 D99 -0.06354 0.00000 0.00000 0.00037 0.00037 -0.06317 D100 -0.34171 0.00000 0.00000 0.00068 0.00068 -0.34103 D101 -0.70083 0.00000 0.00000 -0.00011 -0.00011 -0.70094 D102 2.22488 0.00000 0.00000 -0.00051 -0.00051 2.22437 D103 2.42538 0.00000 0.00000 -0.00062 -0.00062 2.42476 D104 1.94990 0.00000 0.00000 -0.00037 -0.00037 1.94953 D105 -2.83620 0.00000 0.00000 -0.00013 -0.00013 -2.83633 D106 0.08951 0.00000 0.00000 -0.00053 -0.00053 0.08899 D107 0.29001 0.00000 0.00000 -0.00064 -0.00064 0.28937 D108 -0.18547 0.00000 0.00000 -0.00039 -0.00039 -0.18586 D109 1.41259 0.00000 0.00000 -0.00013 -0.00013 1.41246 D110 -1.94489 0.00000 0.00000 -0.00053 -0.00053 -1.94541 D111 -1.74439 0.00000 0.00000 -0.00064 -0.00064 -1.74503 D112 -2.21987 0.00000 0.00000 -0.00039 -0.00039 -2.22025 D113 0.03259 0.00000 0.00000 -0.00055 -0.00055 0.03205 D114 0.05548 0.00000 0.00000 -0.00033 -0.00033 0.05516 D115 0.97043 0.00000 0.00000 -0.00100 -0.00100 0.96943 D116 0.23744 0.00000 0.00000 -0.00047 -0.00047 0.23697 D117 -0.31848 0.00000 0.00000 -0.00044 -0.00044 -0.31891 D118 2.84864 0.00000 0.00000 -0.00019 -0.00019 2.84846 D119 3.07107 0.00000 0.00000 0.00002 0.00002 3.07109 D120 -0.04499 0.00000 0.00000 0.00026 0.00026 -0.04473 D121 2.94408 0.00000 0.00000 -0.00072 -0.00072 2.94336 D122 -0.16576 0.00000 0.00000 0.00034 0.00034 -0.16542 D123 2.54177 0.00000 0.00000 0.00060 0.00060 2.54237 D124 -0.49815 0.00000 0.00000 -0.00021 -0.00021 -0.49836 D125 3.09128 0.00000 0.00000 0.00002 0.00002 3.09130 D126 2.46826 0.00000 0.00000 0.00038 0.00038 2.46863 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-6.661122D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3591 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4636 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4658 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,27) 1.3041 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0974 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,6) 1.54 -DE/DX = 0.0 ! ! R9 R(5,28) 2.7465 -DE/DX = 0.0 ! ! R10 R(5,30) 2.2808 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R12 R(6,8) 1.098 -DE/DX = 0.0 ! ! R13 R(6,9) 1.5308 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5303 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0966 -DE/DX = 0.0 ! ! R19 R(12,15) 1.5316 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0933 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0956 -DE/DX = 0.0 ! ! R22 R(18,19) 1.096 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0977 -DE/DX = 0.0 ! ! R24 R(18,21) 1.5183 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0963 -DE/DX = 0.0 ! ! R27 R(21,24) 1.5239 -DE/DX = 0.0 ! ! R28 R(24,25) 1.092 -DE/DX = 0.0 ! ! R29 R(24,26) 1.1003 -DE/DX = 0.0 ! ! R30 R(24,27) 1.4557 -DE/DX = 0.0 ! ! R31 R(25,28) 2.7774 -DE/DX = 0.0 ! ! R32 R(25,29) 2.3851 -DE/DX = 0.0 ! ! R33 R(27,28) 2.1329 -DE/DX = 0.0 ! ! R34 R(27,29) 2.6136 -DE/DX = 0.0 ! ! R35 R(27,30) 2.692 -DE/DX = 0.0 ! ! R36 R(28,29) 1.1837 -DE/DX = 0.0 ! ! R37 R(28,30) 1.1842 -DE/DX = 0.0 ! ! A1 A(2,1,15) 122.6036 -DE/DX = 0.0 ! ! A2 A(2,1,18) 121.9006 -DE/DX = 0.0 ! ! A3 A(15,1,18) 115.0191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2859 -DE/DX = 0.0 ! ! A5 A(1,2,27) 123.8023 -DE/DX = 0.0 ! ! A6 A(3,2,27) 118.9098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.5467 -DE/DX = 0.0 ! ! A8 A(2,3,5) 107.0569 -DE/DX = 0.0 ! ! A9 A(2,3,6) 113.374 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.8106 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.9614 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.8481 -DE/DX = 0.0 ! ! A13 A(3,5,28) 120.0309 -DE/DX = 0.0 ! ! A14 A(3,5,30) 129.0835 -DE/DX = 0.0 ! ! A15 A(3,6,7) 107.8746 -DE/DX = 0.0 ! ! A16 A(3,6,8) 109.0367 -DE/DX = 0.0 ! ! A17 A(3,6,9) 114.5734 -DE/DX = 0.0 ! ! A18 A(7,6,8) 106.4527 -DE/DX = 0.0 ! ! A19 A(7,6,9) 108.4081 -DE/DX = 0.0 ! ! A20 A(8,6,9) 110.1589 -DE/DX = 0.0 ! ! A21 A(6,9,10) 108.9836 -DE/DX = 0.0 ! ! A22 A(6,9,11) 108.5065 -DE/DX = 0.0 ! ! A23 A(6,9,12) 114.9448 -DE/DX = 0.0 ! ! A24 A(10,9,11) 106.4567 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.0664 -DE/DX = 0.0 ! ! A26 A(11,9,12) 108.5486 -DE/DX = 0.0 ! ! A27 A(9,12,13) 110.4901 -DE/DX = 0.0 ! ! A28 A(9,12,14) 108.845 -DE/DX = 0.0 ! ! A29 A(9,12,15) 113.4768 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8816 -DE/DX = 0.0 ! ! A31 A(13,12,15) 108.6198 -DE/DX = 0.0 ! ! A32 A(14,12,15) 108.2972 -DE/DX = 0.0 ! ! A33 A(1,15,12) 113.937 -DE/DX = 0.0 ! ! A34 A(1,15,16) 106.019 -DE/DX = 0.0 ! ! A35 A(1,15,17) 109.8712 -DE/DX = 0.0 ! ! A36 A(12,15,16) 109.9631 -DE/DX = 0.0 ! ! A37 A(12,15,17) 110.5004 -DE/DX = 0.0 ! ! A38 A(16,15,17) 106.1764 -DE/DX = 0.0 ! ! A39 A(1,18,19) 108.0013 -DE/DX = 0.0 ! ! A40 A(1,18,20) 108.9636 -DE/DX = 0.0 ! ! A41 A(1,18,21) 111.0297 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.5517 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.5283 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.6567 -DE/DX = 0.0 ! ! A45 A(18,21,22) 109.686 -DE/DX = 0.0 ! ! A46 A(18,21,23) 110.283 -DE/DX = 0.0 ! ! A47 A(18,21,24) 108.39 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.9194 -DE/DX = 0.0 ! ! A49 A(22,21,24) 111.3871 -DE/DX = 0.0 ! ! A50 A(23,21,24) 109.1761 -DE/DX = 0.0 ! ! A51 A(21,24,25) 111.3068 -DE/DX = 0.0 ! ! A52 A(21,24,26) 109.659 -DE/DX = 0.0 ! ! A53 A(21,24,27) 110.7032 -DE/DX = 0.0 ! ! A54 A(25,24,26) 107.0882 -DE/DX = 0.0 ! ! A55 A(25,24,27) 108.3955 -DE/DX = 0.0 ! ! A56 A(26,24,27) 109.6044 -DE/DX = 0.0 ! ! A57 A(24,25,28) 91.1697 -DE/DX = 0.0 ! ! A58 A(24,25,29) 110.817 -DE/DX = 0.0 ! ! A59 A(2,27,24) 117.1601 -DE/DX = 0.0 ! ! A60 A(2,27,28) 129.053 -DE/DX = 0.0 ! ! A61 A(2,27,29) 154.4605 -DE/DX = 0.0 ! ! A62 A(2,27,30) 104.4049 -DE/DX = 0.0 ! ! A63 A(24,27,28) 112.3632 -DE/DX = 0.0 ! ! A64 A(24,27,29) 88.3654 -DE/DX = 0.0 ! ! A65 A(24,27,30) 133.907 -DE/DX = 0.0 ! ! A66 A(29,27,30) 51.647 -DE/DX = 0.0 ! ! A67 A(5,28,25) 106.9149 -DE/DX = 0.0 ! ! A68 A(5,28,27) 59.0635 -DE/DX = 0.0 ! ! A69 A(5,28,29) 144.7836 -DE/DX = 0.0 ! ! A70 A(25,28,27) 47.8638 -DE/DX = 0.0 ! ! A71 A(25,28,30) 142.4643 -DE/DX = 0.0 ! ! A72 A(29,28,30) 155.0817 -DE/DX = 0.0 ! ! A73 A(25,29,27) 48.8441 -DE/DX = 0.0 ! ! A74 A(5,30,27) 58.7001 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 5.9051 -DE/DX = 0.0 ! ! D2 D(15,1,2,27) -174.619 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -165.7768 -DE/DX = 0.0 ! ! D4 D(18,1,2,27) 13.6991 -DE/DX = 0.0 ! ! D5 D(2,1,15,12) -73.1741 -DE/DX = 0.0 ! ! D6 D(2,1,15,16) 165.7561 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 51.4277 -DE/DX = 0.0 ! ! D8 D(18,1,15,12) 99.0362 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -22.0336 -DE/DX = 0.0 ! ! D10 D(18,1,15,17) -136.362 -DE/DX = 0.0 ! ! D11 D(2,1,18,19) 130.3707 -DE/DX = 0.0 ! ! D12 D(2,1,18,20) -113.0817 -DE/DX = 0.0 ! ! D13 D(2,1,18,21) 9.0413 -DE/DX = 0.0 ! ! D14 D(15,1,18,19) -41.9001 -DE/DX = 0.0 ! ! D15 D(15,1,18,20) 74.6476 -DE/DX = 0.0 ! ! D16 D(15,1,18,21) -163.2295 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -58.543 -DE/DX = 0.0 ! ! D18 D(1,2,3,5) -174.0073 -DE/DX = 0.0 ! ! D19 D(1,2,3,6) 64.6936 -DE/DX = 0.0 ! ! D20 D(27,2,3,4) 121.9545 -DE/DX = 0.0 ! ! D21 D(27,2,3,5) 6.4903 -DE/DX = 0.0 ! ! D22 D(27,2,3,6) -114.8089 -DE/DX = 0.0 ! ! D23 D(1,2,27,24) 3.0817 -DE/DX = 0.0 ! ! D24 D(1,2,27,28) -162.139 -DE/DX = 0.0 ! ! D25 D(1,2,27,29) -174.8744 -DE/DX = 0.0 ! ! D26 D(1,2,27,30) -156.3917 -DE/DX = 0.0 ! ! D27 D(3,2,27,24) -177.4504 -DE/DX = 0.0 ! ! D28 D(3,2,27,28) 17.3288 -DE/DX = 0.0 ! ! D29 D(3,2,27,29) 4.5935 -DE/DX = 0.0 ! ! D30 D(3,2,27,30) 23.0762 -DE/DX = 0.0 ! ! D31 D(2,3,5,28) -20.6506 -DE/DX = 0.0 ! ! D32 D(2,3,5,30) -49.2814 -DE/DX = 0.0 ! ! D33 D(4,3,5,28) -137.9274 -DE/DX = 0.0 ! ! D34 D(4,3,5,30) -166.5581 -DE/DX = 0.0 ! ! D35 D(6,3,5,28) 102.8499 -DE/DX = 0.0 ! ! D36 D(6,3,5,30) 74.2191 -DE/DX = 0.0 ! ! D37 D(2,3,6,7) 155.9821 -DE/DX = 0.0 ! ! D38 D(2,3,6,8) 40.7628 -DE/DX = 0.0 ! ! D39 D(2,3,6,9) -83.1997 -DE/DX = 0.0 ! ! D40 D(4,3,6,7) -81.0095 -DE/DX = 0.0 ! ! D41 D(4,3,6,8) 163.7712 -DE/DX = 0.0 ! ! D42 D(4,3,6,9) 39.8087 -DE/DX = 0.0 ! ! D43 D(5,3,6,7) 36.2637 -DE/DX = 0.0 ! ! D44 D(5,3,6,8) -78.9556 -DE/DX = 0.0 ! ! D45 D(5,3,6,9) 157.0819 -DE/DX = 0.0 ! ! D46 D(3,5,28,25) 24.2379 -DE/DX = 0.0 ! ! D47 D(3,5,28,27) 23.1042 -DE/DX = 0.0 ! ! D48 D(3,5,28,29) 83.3286 -DE/DX = 0.0 ! ! D49 D(3,5,30,27) 48.3248 -DE/DX = 0.0 ! ! D50 D(3,6,9,10) -177.1771 -DE/DX = 0.0 ! ! D51 D(3,6,9,11) -61.6417 -DE/DX = 0.0 ! ! D52 D(3,6,9,12) 60.071 -DE/DX = 0.0 ! ! D53 D(7,6,9,10) -56.6536 -DE/DX = 0.0 ! ! D54 D(7,6,9,11) 58.8818 -DE/DX = 0.0 ! ! D55 D(7,6,9,12) -179.4055 -DE/DX = 0.0 ! ! D56 D(8,6,9,10) 59.4603 -DE/DX = 0.0 ! ! D57 D(8,6,9,11) 174.9958 -DE/DX = 0.0 ! ! D58 D(8,6,9,12) -63.2916 -DE/DX = 0.0 ! ! D59 D(6,9,12,13) 65.657 -DE/DX = 0.0 ! ! D60 D(6,9,12,14) -177.2711 -DE/DX = 0.0 ! ! D61 D(6,9,12,15) -56.6135 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) -57.0505 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) 60.0214 -DE/DX = 0.0 ! ! D64 D(10,9,12,15) -179.321 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) -172.6532 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) -55.5813 -DE/DX = 0.0 ! ! D67 D(11,9,12,15) 65.0763 -DE/DX = 0.0 ! ! D68 D(9,12,15,1) 79.6719 -DE/DX = 0.0 ! ! D69 D(9,12,15,16) -161.4811 -DE/DX = 0.0 ! ! D70 D(9,12,15,17) -44.5925 -DE/DX = 0.0 ! ! D71 D(13,12,15,1) -43.6301 -DE/DX = 0.0 ! ! D72 D(13,12,15,16) 75.2169 -DE/DX = 0.0 ! ! D73 D(13,12,15,17) -167.8945 -DE/DX = 0.0 ! ! D74 D(14,12,15,1) -159.3619 -DE/DX = 0.0 ! ! D75 D(14,12,15,16) -40.515 -DE/DX = 0.0 ! ! D76 D(14,12,15,17) 76.3737 -DE/DX = 0.0 ! ! D77 D(1,18,21,22) -165.0357 -DE/DX = 0.0 ! ! D78 D(1,18,21,23) 76.2395 -DE/DX = 0.0 ! ! D79 D(1,18,21,24) -43.2263 -DE/DX = 0.0 ! ! D80 D(19,18,21,22) 75.1296 -DE/DX = 0.0 ! ! D81 D(19,18,21,23) -43.5953 -DE/DX = 0.0 ! ! D82 D(19,18,21,24) -163.0611 -DE/DX = 0.0 ! ! D83 D(20,18,21,22) -43.903 -DE/DX = 0.0 ! ! D84 D(20,18,21,23) -162.6279 -DE/DX = 0.0 ! ! D85 D(20,18,21,24) 77.9063 -DE/DX = 0.0 ! ! D86 D(18,21,24,25) -179.8477 -DE/DX = 0.0 ! ! D87 D(18,21,24,26) -61.5368 -DE/DX = 0.0 ! ! D88 D(18,21,24,27) 59.5209 -DE/DX = 0.0 ! ! D89 D(22,21,24,25) -59.0871 -DE/DX = 0.0 ! ! D90 D(22,21,24,26) 59.2238 -DE/DX = 0.0 ! ! D91 D(22,21,24,27) -179.7184 -DE/DX = 0.0 ! ! D92 D(23,21,24,25) 59.9938 -DE/DX = 0.0 ! ! D93 D(23,21,24,26) 178.3047 -DE/DX = 0.0 ! ! D94 D(23,21,24,27) -60.6376 -DE/DX = 0.0 ! ! D95 D(21,24,25,28) -125.6195 -DE/DX = 0.0 ! ! D96 D(21,24,25,29) -141.5573 -DE/DX = 0.0 ! ! D97 D(26,24,25,28) 114.534 -DE/DX = 0.0 ! ! D98 D(26,24,25,29) 98.5961 -DE/DX = 0.0 ! ! D99 D(27,24,25,28) -3.6406 -DE/DX = 0.0 ! ! D100 D(27,24,25,29) -19.5784 -DE/DX = 0.0 ! ! D101 D(21,24,27,2) -40.1547 -DE/DX = 0.0 ! ! D102 D(21,24,27,28) 127.4762 -DE/DX = 0.0 ! ! D103 D(21,24,27,29) 138.9639 -DE/DX = 0.0 ! ! D104 D(21,24,27,30) 111.7209 -DE/DX = 0.0 ! ! D105 D(25,24,27,2) -162.5022 -DE/DX = 0.0 ! ! D106 D(25,24,27,28) 5.1287 -DE/DX = 0.0 ! ! D107 D(25,24,27,29) 16.6164 -DE/DX = 0.0 ! ! D108 D(25,24,27,30) -10.6266 -DE/DX = 0.0 ! ! D109 D(26,24,27,2) 80.9354 -DE/DX = 0.0 ! ! D110 D(26,24,27,28) -111.4337 -DE/DX = 0.0 ! ! D111 D(26,24,27,29) -99.946 -DE/DX = 0.0 ! ! D112 D(26,24,27,30) -127.189 -DE/DX = 0.0 ! ! D113 D(24,25,28,5) 1.8676 -DE/DX = 0.0 ! ! D114 D(24,25,28,27) 3.1789 -DE/DX = 0.0 ! ! D115 D(24,25,28,30) 55.6013 -DE/DX = 0.0 ! ! D116 D(24,25,29,27) 13.6044 -DE/DX = 0.0 ! ! D117 D(2,27,28,5) -18.2474 -DE/DX = 0.0 ! ! D118 D(2,27,28,25) 163.2153 -DE/DX = 0.0 ! ! D119 D(24,27,28,5) 175.9596 -DE/DX = 0.0 ! ! D120 D(24,27,28,25) -2.5777 -DE/DX = 0.0 ! ! D121 D(2,27,29,25) 168.6834 -DE/DX = 0.0 ! ! D122 D(24,27,29,25) -9.4974 -DE/DX = 0.0 ! ! D123 D(30,27,29,25) 145.6327 -DE/DX = 0.0 ! ! D124 D(2,27,30,5) -28.5422 -DE/DX = 0.0 ! ! D125 D(24,27,30,5) 177.1174 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 336 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 25 22:27:12 2014.